"molecule_chembl_id";"Name";"Synonyms";"Type";"Max Phase";"Molecular Weight";"Targets";"Bioactivities";"AlogP";"Polar Surface Area";"HBA";"HBD";"#RO5 Violations";"#Rotatable Bonds";"Passes Ro3";"QED Weighted";"CX Acidic pKa";"CX Basic pKa";"CX LogP";"CX LogD";"Aromatic Rings";"Structure Type";"Inorganic Flag";"Heavy Atoms";"HBA (Lipinski)";"HBD (Lipinski)";"#RO5 Violations (Lipinski)";"Molecular Weight (Monoisotopic)";"Np Likeness Score";"Molecular Species";"Molecular Formula";"SMILES";"Inchi Key"
"CHEMBL1201525";"TECHNETIUM TC-99M POLYPHOSPHATE KIT";"SODIUM POLYPHOSPHATE-TIN KIT|TECHNETIUM TC-99M POLYPHOSPHATE KIT|Technetium tc-99m polyphosphate kit";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201504";"FIBRINOGEN I 125";"FIBRINOGEN (125I)|FIBRINOGEN HUMAN I-125|FIBRINOGEN I 125|FIBRINOGEN I-125|FIBRINOGEN, I-125|FIBRINOGEN,I-125|Fibrinogen, i-125|Ibrin|RADIONUCLIDE-LABELED (125 I) FIBRINOGEN (HUMAN) SENSOR";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"SEQ";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108759";"RHO (D) IMMUNE GLOBULIN";"ANTI-D (RH) IMMUNOGLOBULIN|ANTI-D IMMUNOGLOBULIN|ANTI-D IMMUNOGLOBULINS|BayRho-D|Gamulin Rh|HUMAN ANTI-D IMMUNOGLOBULIN (IV)|HUMAN RHO(D) IMMUNE GLOBULIN|IGG, RHO (D)|IMMUNOGLOBULIN HUMAN ANTI-RH|MICRhoGAM|Mini-Gamulin Rh|RHO (D) IMMUNE GLOBULIN|RHO (D) IMMUNE GLOBULIN,HUMAN|RHO (D) IMMUNE HUMAN GLOBULIN|RHO D IMMUNE GLOBULIN HUMAN|RHO(D) IMMUNE GLOBULIN (HUMAN)|RHO(D) IMMUNE GLOBULIN HUMAN|RHO(D) IMMUNE GLOBULIN IM HUMAN|RHO(D) IMMUNE GLOBULIN, HUMAN|RhoGAM|WINRHO";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2110573";"INDIUM OXYQUINOLINE";"";"Small molecule";"4.0";"547.28";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"547.0387";"None";"None";"C27H18InN3O3";"";""
"CHEMBL1200460";"FERRIC AMMONIUM CITRATE";"AMMONIUM FERRIC CITRATE|E 381|E-381|FERRIC AMMONIUM CITRATE|FERRIC AMMONIUM CITRATE, BROWN|FERRIC AMMONIUM CITRATE, GREEN|FERRIC AMMONIUM CITRATE,GREEN|Ferric ammonium citrate|Ferriseltz|INS NO.381|INS-381";"Small molecule";"4.0";"261.98";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"261.9650";"None";"None";"C6H8FeNO7";"";""
"CHEMBL1908843";"GADOFOSVESET";"D-GULONIC ACID|GADOFOSVESET|GULONIC ACID, D-|MS-325";"Small molecule";"4.0";"894.95";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"895.1785";"None";"None";"C33H44GdN3O14P+3";"";""
"CHEMBL1200797";"TECHNETIUM TC 99M SUCCIMER";"99MTC-DMSA|DMSA Kidney Reagent|MPI DMSA KIDNEY REAGENT|NEPHROSCAN|TC-99M DMSA|TECHNETIUM (99MTC) DIMERCAPTOSUCCINIC ACID FOR INJECTION|TECHNETIUM (99MTC) SUCCIMER|TECHNETIUM TC 99M SUCCIMER|TECHNETIUM TC-99M SUCCIMER|TECHNETIUM TC-99M SUCCIMER KIT|TECHNETIUM-99 DIMERCAPTOSUCCINATE|TECHNETIUM-99-DMSA|Technetium (99Mtc) Succimer";"Small molecule";"4.0";"281.13";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"278.8771";"None";"None";"C4H6O4S2Tc";"";""
"CHEMBL2110566";"TECHNETIUM TETROFOSMIN";"";"Small molecule";"4.0";"480.46";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"479.1465";"None";"None";"C18H40O4P2Tc";"";""
"CHEMBL4301788";"RM-2";"";"Unknown";"3.0";"1706.62";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"1704.7903";"None";"None";"C78H115GaN20O19";"";""
"CHEMBL1200412";"NANDROLONE PHENPROPIONATE";"Durabolin|NANDROLONE PHENPROPIONATE|NANDROLONE PHENYLPROPIONATE|NORANDROSTENOLONE PHENYLPROPIONATE|NORTESTOSTERONE FURANPROPIONATE|NORTESTOSTERONE PHENYLPROPIONATE";"Small molecule";"4.0";"406.57";"2";"9";"5.67";"43.37";"3";"0";"1";"4";"N";"0.60";"None";"None";"5.79";"5.79";"1";"MOL";"0";"30";"3";"0";"1";"406.2508";"1.68";"NEUTRAL";"C27H34O3";"C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1";"UBWXUGDQUBIEIZ-QNTYDACNSA-N"
"CHEMBL2068408";"SILICATE";"Silicate";"Small molecule";"4.0";"78.10";"5";"5";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"77.9773";"None";"None";"H2O3Si";"O=[Si](O)O";"IJKVHSBPTUYDLN-UHFFFAOYSA-N"
"CHEMBL2107994";"SILVER PROTEIN, MILD";"ARGOTONE|MILD SILVER PROTEIN|PROTARGIN, MILD|SILVER PROTEIN|SILVER PROTEIN, MILD";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201603";"CRYPTENAMINE TANNATES";"CRYPTENAMINE TANNATES|Cryptenamine tannates|UNITENSEN";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201658";"ALKAVERVIR";"ALKAVERVIR|Alkavervir|Veriloid";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201483";"PSEUDOEPHEDRINE POLISTIREX";"PSEUDO-12|PSEUDOEPHEDRINE POLISTIREX|Pseudoephedrine polistirex";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201721";"IODINE POVACRYLEX";"Duraprep copolymer|IODINE POVACRYLEX";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2096634";"SODIUM CHROMATE CR 51";"51CR|Chromitope Sodium|Rachromate|SODIUM CHROMATE (51 CR)|SODIUM CHROMATE (51CR)|SODIUM CHROMATE (51CR) INJECTION|SODIUM CHROMATE CR 51|SODIUM CHROMATE CR-51|SODIUM CHROMATE CR51|SODIUM CHROMATE, CR-51|SODIUM CHROMATE,CR-51|SODIUM RADIOCHROMATE";"Small molecule";"4.0";"160.92";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"1";"None";"None";"None";"None";"161.8997";"None";"None";"CrNa2O4";"";""
"CHEMBL1024";"IFOSFAMIDE";"IFOSFAMIDE|ISOCYCLOPHOSPHAMIDE|ISOPHOSPHAMIDE|Ifex|Ifsofamide|MITOXANA|MJF 9325|MJF-9325|NSC-109724|Z-4942|Z4942";"Small molecule";"4.0";"261.09";"200";"812";"1.88";"41.57";"2";"1";"0";"5";"N";"0.61";"None";"0.02";"0.10";"0.10";"0";"MOL";"0";"14";"4";"1";"0";"260.0248";"-0.40";"NEUTRAL";"C7H15Cl2N2O2P";"O=P1(NCCCl)OCCCN1CCCl";"HOMGKSMUEGBAAB-UHFFFAOYSA-N"
"CHEMBL1201527";"TECHNETIUM TC 99M RED BLOOD CELLS";"RBC-SCAN|TECHNETIUM TC 99M RED BLOOD CELLS|TECHNETIUM TC-99M RED BLOOD CELL|TECHNETIUM TC-99M RED BLOOD CELL KIT|TECHNETIUM TC-99M RED BLOOD CELLS|Technetium tc-99m red blood cell kit|ULTRATAG|UltraTag RBC";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2109133";"MAGNESIUM SILICATE";"E-553(I)|INS NO.553(I)|INS-553(I)|MAGNESIUM HYDROSILICATE|MAGNESIUM SILICATE|MAGNESIUM SILICATE (TALC)|MAGNESIUM SILICATE, SYNTHETIC|SILICIC ACID, MAGNESIUM SALT";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2109188";"FUSAFUNGINE";"BIOPAROX|FUSAFUNGIN|FUSAFUNGINE|FUSARINE|LOCABIOSOL|LOCABIOTAL|S 314|S-314";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4597794";"TECHNETIUM  TEBOROXIME";"";"Small molecule";"4.0";"581.74";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"580.0994";"None";"None";"C19H29BClN6O6Tc";"";""
"CHEMBL2110560";"PENTETATE CALCIUM TRISODIUM YB";"";"Small molecule";"4.0";"670.40";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"670.9700";"None";"None";"C14H18CaN3Na3O10Yb";"";""
"CHEMBL2110571";"SODIUM PERTECHNETATE";"";"Small molecule";"4.0";"184.99";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"1";"None";"None";"None";"None";"183.8758";"None";"None";"NaO4Tc";"";""
"CHEMBL1201078";"INDIUM IN 111 CHLORIDE";"111INDIUM TRICHLORIDE|INDICLOR|INDIUM (111 IN) CHLORIDE|INDIUM (111IN) CHLORIDE|INDIUM (111IN) CHLORIDE INJECTION|INDIUM CHLORIDE (111INCL3)|INDIUM CHLORIDE IN-111|INDIUM IN 111 CHLORIDE|INDIUM IN 111M CHLORIDE|INDIUM IN-111 CHLORIDE|INDIUM IN-111M CHLORIDE|INDIUM(III) 111 CHLORIDE|INDIUM-111 CHLORIDE";"Small molecule";"4.0";"217.26";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"1";"None";"None";"None";"None";"219.8104";"None";"None";"Cl3In";"";""
"CHEMBL1200529";"COBALTOUS CHLORIDE CO 57";"57CO|COBALT CHLORIDE CO-57|COBALT CHLORIDE, CO-57|COBALTOUS CHLORIDE CO 57|COBALTOUS CHLORIDE CO-57|Cobatope-57";"Small molecule";"4.0";"127.84";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"1";"None";"None";"None";"None";"128.8709";"None";"None";"Cl2Co";"";""
"CHEMBL1200443";"MERETHOXYLLINE PROCAINE";"MERETHOXYLINE PROCAINE|MERETHOXYLLINE PROCAINE|PROCAINE MERETHOXYLLINE|Procaine merethoxylline";"Small molecule";"4.0";"764.24";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"765.2549";"None";"None";"C28H41HgN3O9";"";""
"CHEMBL545";"ALCOHOL";"ABLYSINOL|ALCOHOL|ALCOHOL 190 PROOF|ALCOHOL 95%|ALCOHOL ANHYDROUS|ALCOHOL DENAT.|ALCOHOL DENATURED|ALCOHOL DETERMINATION--ALCOHOL|ALCOHOL, ABSOLUTE|ALCOHOL, DEHYDRATED|ALCOHOL, DENATURED|ALCOHOL, DILUTED|ALCOHOL, RUBBING|ALCOHOL,DEHYDRATED|ALCOHOL,DENATURED|ALCOHOL,ETHYL|ALCOHOL,SDA|ALCOHOLUM|ANHYDROUS ETHANOL|Alcohol|Alcohol, Diluted|Alcohol, Rubbing|B3324|DEHYDRATED ALCOHOL|DEHYDRATED ETHANOL|E1510|EDIBLE ALCOHOL|ETHANOL|ETHANOL IN ALCOHOLIC BEVERAGES|ETHANOL, ANHYDROUS|ETHANOL, DEHYDRATED|ETHANOLUM|ETHYL ALCOHOL|ETHYL ALCOHOL, ABSOLUTE|ETHYL ALCOHOL, DEHYDRATED|ETHYLICUM|Ethanol|Ethyl Alcohol|FEMA NO. 2419|GRAIN ALCOHOL|METHYLATED MINERAL|NCI-C03134|NSC-85228|PM-6193-200|SD ALCOHOL|SPIRIGEL|SURG|TECSOL|VODKA";"Small molecule";"4.0";"46.07";"139";"2764";"0.00";"20.23";"1";"1";"0";"0";"Y";"0.41";"None";"None";"-0.16";"-0.16";"0";"MOL";"0";"3";"1";"1";"0";"46.0419";"0.60";"NEUTRAL";"C2H6O";"CCO";"LFQSCWFLJHTTHZ-UHFFFAOYSA-N"
"CHEMBL3707391";"TECHNETIUM (99MTC) ETARFOLATIDE";"FOLATESCAN|TC-99M EC-20|TC99M-EC20|TECHNETIUM (99MTC) ETARFOLATIDE|TECHNETIUM TC 99M ETARFOLATIDE|TECHNETIUM TC 99M PTEROTETRAMIDE|TECHNETIUM TC-99M EC20|TECHNETIUM TC-99M ETARFOLATIDE|TECHNETIUM TC-99M PTEROTETRAMIDE";"Small molecule";"2.0";"855.70";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"854.0938";"None";"None";"C29H31N11O12STc";"";""
"CHEMBL4301175";"FERRIC AMMONIUM CITRATE";"";"Small molecule";"4.0";"261.98";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"261.9650";"None";"None";"C6H8FeNO7";"";""
"CHEMBL4302512";"THALLOUS CHLORIDE";"NSC-15197|THALLIUM CHLORIDE (TLCL)";"Small molecule";"4.0";"243.87";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"1";"None";"None";"None";"None";"243.9746";"None";"None";"H4ClTl";"";""
"CHEMBL61511";"PERFOSFAMIDE";"4-HC|4-HYDROPEROXYCYCLOPHOSPHAMIDE|NSC-181815|PERFOSFAMIDE|Pergamid";"Small molecule";"2.0";"293.09";"10";"15";"1.70";"71.03";"4";"2";"0";"6";"N";"0.34";"11.36";"0.00";"0.39";"0.39";"0";"MOL";"0";"16";"6";"2";"0";"292.0146";"0.52";"NEUTRAL";"C7H15Cl2N2O4P";"O=P1(N(CCCl)CCCl)NC(OO)CCO1";"VPAWVRUHMJVRHU-UHFFFAOYSA-N"
"CHEMBL58323";"ERLOSAMIDE";"(R)-LACOSAMIDE 1|ADD 243037|ADD-243037|ERLOSAMIDE|LACOSAMIDE|LACOSAMIDE CV|SPM 927|SPM-927|VIMPAT";"Small molecule";"4.0";"250.30";"33";"234";"0.45";"67.43";"3";"2";"0";"6";"N";"0.77";"12.46";"None";"-0.02";"-0.02";"1";"MOL";"0";"18";"5";"2";"0";"250.1317";"-0.66";"NEUTRAL";"C13H18N2O3";"COC[C@@H](NC(C)=O)C(=O)NCc1ccccc1";"VPPJLAIAVCUEMN-GFCCVEGCSA-N"
"CHEMBL2108584";"COMFILCON A";"COMFILCON A|NFB-02";"Small molecule";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL254219";"DIGITOXIN";"CRISTAPURAT|CRYSTODIGIN|Crystodigin|DIGIMERCK|DIGITALIN, CRYSTALLINE|DIGITOPHYLLIN|DIGITOXIN|DIGITOXINUM|DIGITOXOSIDE|GLUCODIGIN|LANATOXIN|NATIVELLE DIGITALINE|NSC-7529|PURPURID|TRADIGAL";"Small molecule";"4.0";"764.95";"241";"1088";"3.25";"182.83";"13";"5";"2";"7";"N";"0.19";"7.18";"0.24";"3.60";"3.18";"0";"MOL";"0";"54";"13";"5";"2";"764.4347";"2.20";"NEUTRAL";"C41H64O13";"C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O";"WDJUZGPOPHTGOT-XUDUSOBPSA-N"
"CHEMBL1229";"OSELTAMIVIR";"GS 4104|GS-4071 ETHYL ESTER|GS-4104|GS4104|OSELTAMIVIR|Oseltamivir Carboxylate|RO 640796|RO-64-0796|RO-640796|RO64-0796";"Small molecule";"4.0";"312.41";"70";"1188";"1.29";"90.65";"5";"2";"0";"7";"N";"0.69";"None";"9.31";"1.16";"-0.72";"0";"MOL";"0";"22";"6";"3";"0";"312.2049";"1.02";"BASE";"C16H28N2O4";"CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1";"VSZGPKBBMSAYNT-RRFJBIMHSA-N"
"CHEMBL2304041";"SAGOPILONE";"BAY86-5302|DE-03757|SAGOPILONE|ZK 219477|ZK-219477|ZK-EPO|ZK219477";"Small molecule";"2.0";"543.73";"";"";"5.46";"109.25";"8";"2";"2";"3";"N";"0.30";"None";"2.88";"5.10";"5.10";"2";"MOL";"0";"38";"7";"2";"2";"543.2655";"1.43";"NEUTRAL";"C30H41NO6S";"C=CC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@@H]1O";"BFZKMNSQCNVFGM-UCEYFQQTSA-N"
"CHEMBL1201049";"ECONAZOLE NITRATE";"ECONAZOLE NITRATE|ECOSTATIN|ECOSTATIN TWIN PACK|ECOSTATIN-1|ECOZA|GYNO-PEVARYL|GYNO-PEVARYL 1 CP PACK|GYNO-PEVARYL 150|GYNO-PEVARYL ONCE|NSC-243115|PEVARYL|R 14,827|R-14827|R14827|SQ 13050|SQ-13050|SQ13050|Spectazole";"Small molecule";"4.0";"444.70";"142";"241";"5.80";"27.05";"3";"0";"1";"6";"N";"0.54";"None";"6.48";"5.35";"5.32";"3";"MOL";"0";"24";"3";"0";"1";"380.0250";"-0.92";"NEUTRAL";"C18H16Cl3N3O4";"Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O";"DDXORDQKGIZAME-UHFFFAOYSA-N"
"CHEMBL3989702";"TENOFOVIR";"GS-1278|PMPA|TENOFOVIR";"Small molecule";"3.0";"305.23";"";"";"-0.05";"136.38";"7";"3";"0";"5";"N";"0.65";"1.35";"3.74";"-3.44";"-3.55";"2";"MOL";"0";"19";"9";"4";"0";"287.0783";"-0.23";"ACID";"C9H16N5O5P";"C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O.O";"PINIEAOMWQJGBW-FYZOBXCZSA-N"
"CHEMBL4650363";".ALPHA.-R-LIPOIC ACID CHOLINE ESTER CHLORIDE";".ALPHA.-R-LIPOIC ACID CHOLINE ESTER CHLORIDE|CHOLINE LIPOATE CHLORIDE|EV-06 CHLORIDE|EV06 CHLORIDE|LACE CHLORIDE|UMR-844|UMR-844 CHLORIDE|UNR844|UNR844 CHLORIDE";"Small molecule";"2.0";"327.94";"";"";"2.95";"26.30";"4";"0";"0";"8";"N";"0.30";"None";"None";"-1.88";"-1.88";"0";"MOL";"0";"18";"3";"0";"0";"292.1399";"0.84";"None";"C13H26ClNO2S2";"C[N+](C)(C)CCOC(=O)CCCC[C@@H]1CCSS1.[Cl-]";"QMADNKDMPGZUKN-UTONKHPSSA-M"
"CHEMBL513994";"PRX-08066";"";"Small molecule";"2.0";"401.90";"5";"12";"4.43";"64.84";"6";"1";"0";"4";"N";"0.70";"None";"7.34";"3.88";"3.61";"3";"MOL";"0";"27";"5";"1";"0";"401.0877";"-2.35";"NEUTRAL";"C19H17ClFN5S";"N#Cc1cc(CN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)ccc1F";"IENZFHBNCRQMNP-UHFFFAOYSA-N"
"CHEMBL3989478";"THIETHYLPERAZINE MALEATE";"GS-95|NSC-130044|THIETHYLPERAZINE DIMALEATE|THIETHYLPERAZINE MALEATE|THIETYLPERAZINE MALEATE|Torecan";"Small molecule";"4.0";"631.77";"4";"10";"5.04";"9.72";"5";"0";"1";"6";"N";"0.63";"None";"8.00";"4.66";"3.97";"2";"MOL";"0";"27";"3";"0";"1";"399.1803";"-1.61";"NEUTRAL";"C30H37N3O8S2";"CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O";"RVBRTNPNFYFDMZ-SPIKMXEPSA-N"
"CHEMBL4297184";"CIFORADENANT";"CIFORADENANT|CPI-444|V-81444|V81444";"Small molecule";"2.0";"407.43";"4";"11";"2.12";"127.00";"10";"1";"0";"6";"N";"0.51";"None";"3.14";"1.46";"1.46";"4";"MOL";"0";"30";"10";"2";"0";"407.1706";"-1.36";"NEUTRAL";"C20H21N7O3";"Cc1ccc(-c2nc(N)nc3c2nnn3Cc2cccc(CO[C@H]3CCOC3)n2)o1";"KURQKNMKCGYWRJ-HNNXBMFYSA-N"
"CHEMBL1531";"ETONOGESTREL";"ETONOGESTREL|IMPLANON|Implanon|NEXPLANON|ORG 3236|ORG-3236";"Small molecule";"4.0";"324.46";"6";"10";"4.05";"37.30";"2";"1";"0";"1";"N";"0.58";"None";"None";"3.60";"3.60";"0";"MOL";"0";"24";"2";"1";"0";"324.2089";"1.93";"NEUTRAL";"C22H28O2";"C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=C)C[C@@]21CC";"GCKFUYQCUCGESZ-BPIQYHPVSA-N"
"CHEMBL1213165";"DOLUTEGRAVIR SODIUM";"DOLUTEGRAVIR SODIUM|DOLUTEGRAVIR SODIUM SALT|DOVATO|GSK-1349572|GSK-1349572A|GSK1349572A|TIVICAY|TIVICAY PD";"Small molecule";"4.0";"441.37";"21";"203";"1.35";"100.87";"6";"2";"0";"3";"N";"0.78";"10.10";"None";"1.10";"1.10";"2";"MOL";"0";"30";"8";"2";"0";"419.1293";"-0.92";"NEUTRAL";"C20H18F2N3NaO5";"C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c([O-])c3C(=O)N12.[Na+]";"UGWJRRXTMKRYNK-VSLILLSYSA-M"
"CHEMBL2431768";"LCL-161";"LCL 161|LCL-161|LCL161|NVP-LCL 161";"Small molecule";"2.0";"500.64";"26";"96";"3.85";"91.40";"6";"2";"1";"8";"N";"0.54";"11.87";"8.60";"3.78";"2.55";"2";"MOL";"0";"35";"7";"2";"1";"500.2257";"-0.64";"BASE";"C26H33FN4O3S";"CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1";"UFPFGVNKHCLJJO-SSKFGXFMSA-N"
"CHEMBL2110732";"DACOMITINIB";"DACOMITINIB|Dacomitinib|PF-00299804";"Small molecule";"4.0";"469.95";"303";"1179";"5.16";"79.38";"6";"2";"1";"7";"N";"0.47";"12.50";"8.55";"4.71";"3.53";"3";"MOL";"0";"33";"7";"2";"1";"469.1681";"-1.61";"BASE";"C24H25ClFN5O2";"COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1";"LVXJQMNHJWSHET-AATRIKPKSA-N"
"CHEMBL426084";"SAMIDORPHAN";"ALKS 33|ALKS-33|ALKS-5461 COMPONENT SAMIDORPHAN|RDC-0313|RDC-0313-00|SAMIDORPHAN|Samidorphan";"Small molecule";"4.0";"370.45";"3";"3";"1.25";"103.86";"5";"3";"0";"3";"N";"0.74";"7.88";"8.94";"0.46";"0.12";"1";"MOL";"0";"27";"6";"4";"0";"370.1893";"1.17";"BASE";"C21H26N2O4";"NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCC(=O)C3";"RYIDHLJADOKWFM-MAODMQOUSA-N"
"CHEMBL2219425";"ARIPIPRAZOLE LAUROXIL";"ALKS 9072|ALKS-9070|ALKS-9072|ARIPIPRAZOLE LAUROXIL|ARISTADA|ARISTADA INITIO|ARISTADA INITIO KIT|RDC-3317|RDC3317";"Small molecule";"4.0";"660.73";"";"";"8.68";"62.32";"6";"0";"2";"19";"N";"0.11";"None";"7.46";"9.33";"9.00";"2";"MOL";"0";"45";"7";"0";"2";"659.3257";"-0.83";"NEUTRAL";"C36H51Cl2N3O4";"CCCCCCCCCCCC(=O)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21";"DDINXHAORAAYAD-UHFFFAOYSA-N"
"CHEMBL3185463";"ELZASONAN";"ELZASONAN";"Small molecule";"2.0";"448.42";"1";"1";"4.87";"26.79";"4";"0";"0";"3";"N";"0.63";"None";"7.79";"4.55";"4.01";"2";"MOL";"0";"29";"4";"0";"0";"447.0939";"-1.47";"NEUTRAL";"C22H23Cl2N3OS";"CN1CCN(c2ccccc2/C=C2\SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1";"LHYMPSWMHXUWSK-STZFKDTASA-N"
"CHEMBL539378";"LANIQUIDAR";"LANIQUIDAR";"Small molecule";"2.0";"584.72";"2";"3";"6.49";"69.48";"7";"0";"2";"7";"N";"0.20";"None";"8.10";"6.28";"5.50";"5";"MOL";"0";"44";"7";"0";"2";"584.2787";"-0.63";"NEUTRAL";"C37H36N4O3";"COC(=O)c1cnc2n1CCc1ccccc1C2=C1CCN(CCc2ccc(OCc3ccc4ccccc4n3)cc2)CC1";"TULGGJGJQXESOO-UHFFFAOYSA-N"
"CHEMBL3977543";"BELVARAFENIB";"BELVARAFENIB|Belvarafenib";"Small molecule";"2.0";"478.94";"5";"6";"5.92";"105.82";"7";"3";"1";"4";"N";"0.30";"13.11";"4.69";"5.24";"5.23";"5";"MOL";"0";"33";"7";"4";"1";"478.0779";"-1.52";"NEUTRAL";"C23H16ClFN6OS";"Cc1ccc2c(Nc3cccc(Cl)c3F)nccc2c1NC(=O)c1csc2c(N)ncnc12";"KVCQTKNUUQOELD-UHFFFAOYSA-N"
"CHEMBL30008";"FLUNARIZINE";"FLUNARIZINE";"Small molecule";"4.0";"404.50";"160";"742";"5.39";"6.48";"2";"0";"1";"6";"N";"0.54";"None";"7.22";"6.17";"5.94";"3";"MOL";"0";"30";"2";"0";"1";"404.2064";"-0.98";"NEUTRAL";"C26H26F2N2";"Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1";"SMANXXCATUTDDT-QPJJXVBHSA-N"
"CHEMBL3644587";"2X-121";"2X-121|E-7449|E7449|PARP INHIBITOR 2X-121|STENOPARIB";"Small molecule";"2.0";"317.35";"13";"33";"2.39";"73.38";"5";"2";"0";"2";"N";"0.76";"9.47";"5.14";"1.68";"1.68";"3";"MOL";"0";"24";"6";"2";"0";"317.1277";"-0.95";"NEUTRAL";"C18H15N5O";"O=c1[nH]nc2c3c(cccc13)N=C(CN1Cc3ccccc3C1)N2";"JLFSBHQQXIAQEC-UHFFFAOYSA-N"
"CHEMBL4650351";"PARPI";"PARPI";"Small molecule";"3.0";"488.49";"";"";"3.39";"86.37";"4";"1";"0";"4";"N";"0.48";"9.96";"None";"3.18";"3.18";"4";"MOL";"0";"36";"7";"1";"0";"488.1660";"-1.48";"NEUTRAL";"C27H22F2N4O3";"O=C(c1ccc(F)cc1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1";"LTZZZXXIKHHTMO-UHFFFAOYSA-N"
"CHEMBL4297334";"PIFLUFOLASTAT F18";"(18F)DCFPYL|18F-DCFPYL|DCFPYL F-18|PIFLUFOLASTAT (18F)|PIFLUFOLASTAT F-18|PIFLUFOLASTAT F18|PYLARIFY";"Small molecule";"4.0";"441.40";"";"";"0.19";"195.02";"6";"6";"1";"13";"N";"0.18";"2.99";"None";"-0.32";"-10.22";"1";"MOL";"0";"31";"12";"6";"2";"442.1500";"-0.59";"ACID";"C18H23FN4O8";"O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc([18F])nc1)C(=O)O)C(=O)O";"OLWVRJUNLXQDSP-MVBOSPHXSA-N"
"CHEMBL3137323";"ENCENICLINE HYDROCHLORIDE";"ENCENICLINE HYDROCHLORIDE|EVP-6124|EVP-6124 HYDROCHLORIDE";"Small molecule";"3.0";"357.31";"2";"4";"3.38";"32.34";"3";"1";"0";"2";"N";"0.92";"None";"7.28";"3.04";"2.79";"2";"MOL";"0";"21";"3";"1";"0";"320.0750";"-1.16";"NEUTRAL";"C16H18Cl2N2OS";"Cl.O=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(Cl)c2s1";"OIJYTJGIDVTCFF-ZOWNYOTGSA-N"
"CHEMBL4650216";"DARIDOREXANT HYDROCHLORIDE";"ACT-541468A|DARIDOREXANT HYDROCHLORIDE|NEMOREXANT HYDROCHLORIDE|QUVIVIQ";"Small molecule";"4.0";"487.39";"";"";"4.27";"88.93";"6";"1";"0";"4";"N";"0.50";"11.80";"5.06";"3.04";"3.04";"4";"MOL";"0";"32";"8";"1";"0";"450.1571";"-0.86";"NEUTRAL";"C23H24Cl2N6O2";"COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1.Cl";"HJVGDXBEMFHGKI-BQAIUKQQSA-N"
"CHEMBL2326966";"SF-1126";"SF 1126|SF-1126|SF-1126 INNER SALT";"Small molecule";"2.0";"852.86";"2";"2";"-2.87";"341.70";"14";"9";"3";"22";"N";"0.02";"3.24";"11.51";"-7.89";"-7.25";"3";"MOL";"0";"61";"22";"10";"3";"852.3290";"0.11";"ZWITTERION";"C39H48N8O14";"N=C(N)NCCC[C@H](NC(=O)CCC(=O)OC[N+]1(c2cc(=O)c3cccc(-c4ccccc4)c3o2)CCOCC1)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)[O-]";"SVNJBEMPMKWDCO-KCHLEUMXSA-N"
"CHEMBL2105233";"PROXIBARBAL";"AXEEN|CENTRALGOL|HH-184|HYDROXYDIAL|IPRONAL|PROXIBARBAL";"Small molecule";"4.0";"226.23";"";"";"-0.31";"95.50";"4";"3";"0";"4";"N";"0.45";"7.18";"None";"-0.16";"-0.58";"0";"MOL";"0";"16";"6";"3";"0";"226.0954";"0.74";"NEUTRAL";"C10H14N2O4";"C=CCC1(CC(C)O)C(=O)NC(=O)NC1=O";"VNLMRPAWAMPLNZ-UHFFFAOYSA-N"
"CHEMBL3545363";"GLECAPREVIR";"A-1282576|A-1282576.0|A-12825760|ABT-493|GLECAPREVIR";"Small molecule";"4.0";"838.88";"5";"18";"3.86";"195.22";"11";"3";"2";"6";"N";"0.28";"3.74";"None";"3.95";"3.01";"2";"MOL";"0";"58";"15";"3";"2";"838.2983";"0.40";"ACID";"C38H46F4N6O9S";"CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC/C=C/C(F)(F)c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3C(F)F)N(C2)C1=O";"MLSQGNCUYAMAHD-ITNVBOSISA-N"
"CHEMBL1363";"ARFORMOTEROL";"ARFORMOTEROL|FORMOTEROL R,R-FORM";"Small molecule";"4.0";"344.41";"8";"14";"2.22";"90.82";"5";"4";"0";"9";"N";"0.41";"8.61";"9.81";"1.06";"0.04";"2";"MOL";"0";"25";"6";"4";"0";"344.1736";"-0.07";"BASE";"C19H24N2O4";"COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1";"BPZSYCZIITTYBL-YJYMSZOUSA-N"
"CHEMBL1950553";"SONEDENOSON";"MRE-0094|MRE0094|SONEDENOSON|Sonedenoson";"Small molecule";"2.0";"421.84";"7";"10";"0.29";"148.77";"10";"4";"0";"6";"N";"0.44";"12.45";"4.21";"1.05";"1.05";"3";"MOL";"0";"29";"10";"5";"0";"421.1153";"0.47";"NEUTRAL";"C18H20ClN5O5";"Nc1nc(OCCc2ccc(Cl)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O";"WUCQGGOGHZRELS-LSCFUAHRSA-N"
"CHEMBL579217";"FLORBENAZINE";"";"Small molecule";"2.0";"365.49";"3";"5";"3.76";"41.93";"4";"1";"0";"7";"N";"0.75";"None";"8.18";"2.93";"2.09";"1";"MOL";"0";"26";"4";"1";"0";"365.2366";"0.83";"NEUTRAL";"C21H32FNO3";"COc1cc2c(cc1OCCCF)CCN1C[C@@H](CC(C)C)[C@H](O)C[C@H]21";"GNKGXQHHUUEYQV-BHIYHBOVSA-N"
"CHEMBL4594440";"ZAMICASTAT";"ZAMICASTAT";"Small molecule";"2.0";"401.48";"";"";"4.33";"41.98";"4";"2";"0";"6";"N";"0.48";"10.35";"8.98";"3.85";"2.44";"3";"MOL";"0";"28";"4";"2";"0";"401.1373";"-0.91";"BASE";"C21H21F2N3OS";"Fc1cc(F)c2c(c1)C[C@@H](n1c(CCNCc3ccccc3)c[nH]c1=S)CO2";"ZSSLCFLHEFXANG-GOSISDBHSA-N"
"CHEMBL2107817";"AVIBACTAM SODIUM";"AVIBACTAM SODIUM|AVIBACTAM SODIUM SALT|NXL 104|NXL-104|NXL104";"Small molecule";"4.0";"287.23";"11";"88";"-1.53";"130.24";"5";"2";"0";"3";"N";"0.60";"-1.98";"None";"-3.61";"-4.14";"0";"MOL";"0";"17";"9";"3";"0";"265.0369";"-0.25";"ACID";"C7H10N3NaO6S";"NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]";"RTCIKUMODPANKX-JBUOLDKXSA-M"
"CHEMBL649";"NADOLOL";"Corgard|NADOLOL|NSC-758430|SOLGOL|SQ 11725|SQ-11725";"Small molecule";"4.0";"309.41";"153";"634";"0.63";"81.95";"5";"4";"0";"5";"N";"0.64";"13.59";"9.76";"0.87";"-1.44";"1";"MOL";"0";"22";"5";"4";"0";"309.1940";"0.26";"BASE";"C17H27NO4";"CC(C)(C)NCC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2";"VWPOSFSPZNDTMJ-UCWKZMIHSA-N"
"CHEMBL1200869";"METRONIDAZOLE HYDROCHLORIDE";"FLAGYL I.V.|Flagyl|METRONIDAZOLE HCL|METRONIDAZOLE HYDROCHLORIDE|SC-32642";"Small molecule";"4.0";"207.62";"";"";"0.09";"81.19";"5";"1";"0";"3";"N";"0.52";"None";"3.03";"-0.46";"-0.46";"1";"MOL";"0";"12";"6";"1";"0";"171.0644";"-1.67";"NEUTRAL";"C6H10ClN3O3";"Cc1ncc([N+](=O)[O-])n1CCO.Cl";"FPTPAIQTXYFGJC-UHFFFAOYSA-N"
"CHEMBL403664";"BLEOMYCIN";"BLENAMAX|BLEO-KYOWA|BLEOCIN|BLEOMYCIN|BLEOMYCIN HEXAL|BLEOMYCIN HYDROCHLORIDE|BLEOMYCINS|NSC-125066";"Small molecule";"4.0";"1415.58";"681";"754";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1414.5184";"None";"None";"C55H84N17O21S3+";"Cc1c(N)nc([C@H](CC(N)=O)NC[C@H](N)C(N)=O)nc1C(=O)N[C@H](C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)N[C@H](C(=O)NCCc1nc(-c2nc(C(=O)NCCC[S+](C)C)cs2)cs1)[C@@H](C)O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1";"OYVAGSVQBOHSSS-UAPAGMARSA-O"
"CHEMBL1200688";"ERYTHROMYCIN ETHYLSUCCINATE";"ARPIMYCIN|E-MYCIN E|E-mycin|E.E.S. 200|E.E.S. 400|E.e.s.|ERYMIN|ERYTHRODEN|ERYTHROMYCIN ETHYL SUCCINATE|ERYTHROMYCIN ETHYLSUCCINATE|ERYTHROPED|ERYTHROPED A|ERYTHROPED FTE|ERYTHROPED FTE SF|ERYTHROPED PI|ERYTHROPED PI SF|ERYTHROPED SF|Eryped|NSC-756758|PEDIAMYCIN 400|PRIMACINE|Pediamycin|ROMMIX 125|STERILE ERYTHROMYCIN ETHYLSUCCINATE|WYAMYCIN E|Wyamycin";"Small molecule";"4.0";"862.06";"15";"1431";"2.68";"226.28";"17";"4";"2";"12";"N";"0.16";"12.68";"7.87";"3.37";"2.77";"0";"MOL";"0";"60";"17";"4";"2";"861.5086";"1.63";"NEUTRAL";"C43H75NO16";"CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C";"NSYZCCDSJNWWJL-YXOIYICCSA-N"
"CHEMBL1229908";"ETHAMIVAN";"CLAIRVAN|EMIVAN|ETAMIVAN|ETHAMIVAN|NSC-406087|Vandid";"Small molecule";"4.0";"223.27";"17";"35";"1.88";"49.77";"3";"1";"0";"4";"N";"0.85";"8.95";"None";"1.52";"1.51";"1";"MOL";"0";"16";"4";"1";"0";"223.1208";"-0.78";"NEUTRAL";"C12H17NO3";"CCN(CC)C(=O)c1ccc(O)c(OC)c1";"BQJODPIMMWWMFC-UHFFFAOYSA-N"
"CHEMBL1051";"LATANOPROST";"LATANOPROST|LATANOPROST (ISOPROPYL ESTER)|MONOPOST|PHXA-41|PHXA41|T-2345|T2345|XA-41|XA41|XELPROS|Xalatan";"Small molecule";"4.0";"432.60";"25";"64";"4.19";"86.99";"5";"3";"0";"13";"N";"0.25";"None";"None";"3.98";"3.98";"1";"MOL";"0";"31";"5";"3";"0";"432.2876";"1.18";"NEUTRAL";"C26H40O5";"CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O";"GGXICVAJURFBLW-CEYXHVGTSA-N"
"CHEMBL3137304";"DAGROCORAT";"DAGROCORAT|Dagrocorat|PF-00251802|PF-0251802|PF-802";"Small molecule";"2.0";"494.56";"2";"16";"6.16";"62.22";"3";"2";"1";"4";"N";"0.46";"11.24";"5.20";"5.80";"5.80";"3";"MOL";"0";"36";"4";"2";"1";"494.2181";"0.11";"NEUTRAL";"C29H29F3N2O2";"Cc1ncccc1NC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](O)(C(F)(F)F)CC[C@@]21Cc1ccccc1";"QJJBNCHSWFGXML-KEKPKEOLSA-N"
"CHEMBL4597193";"VALEMETOSTAT";"VALEMETOSTAT";"Small molecule";"2.0";"488.03";"3";"4";"4.49";"83.66";"5";"2";"0";"5";"N";"0.65";"11.65";"10.20";"3.53";"0.93";"2";"MOL";"0";"34";"7";"2";"0";"487.2238";"-0.67";"BASE";"C26H34ClN3O4";"Cc1cc(C)c(CNC(=O)c2cc(Cl)c3c(c2C)O[C@@](C)([C@H]2CC[C@H](N(C)C)CC2)O3)c(=O)[nH]1";"SSDRNUPMYCFXGM-UYPAYLBCSA-N"
"CHEMBL2103849";"UDENAFIL";"DA-8159|UDENAFIL|ZYDENA";"Small molecule";"3.0";"516.67";"1";"1";"2.83";"122.21";"8";"2";"1";"11";"N";"0.40";"7.55";"8.50";"1.44";"1.20";"3";"MOL";"0";"36";"10";"2";"1";"516.2519";"-1.17";"NEUTRAL";"C25H36N6O4S";"CCCOc1ccc(S(=O)(=O)NCCC2CCCN2C)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1";"IYFNEFQTYQPVOC-UHFFFAOYSA-N"
"CHEMBL498485";"ICARITIN";"ICARITIN|SGN-162|SGN162";"Small molecule";"3.0";"368.39";"16";"50";"4.09";"100.13";"6";"3";"0";"4";"N";"0.60";"6.22";"None";"4.33";"3.06";"3";"MOL";"0";"27";"6";"3";"0";"368.1260";"1.78";"ACID";"C21H20O6";"COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O)cc1";"TUUXBSASAQJECY-UHFFFAOYSA-N"
"CHEMBL253376";"BROMHEXINE";"BROMHEXINE|FLUIBRON";"Small molecule";"4.0";"376.14";"130";"588";"4.56";"29.26";"2";"1";"0";"3";"N";"0.78";"None";"9.23";"4.42";"2.59";"1";"MOL";"0";"18";"2";"2";"0";"373.9993";"-1.04";"BASE";"C14H20Br2N2";"CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1";"OJGDCBLYJGHCIH-UHFFFAOYSA-N"
"CHEMBL1144";"PRAVASTATIN";"C10AA03|PRAVASTATIN|PRAVATOR|Pravachol|Pravastatin";"Small molecule";"4.0";"424.53";"156";"1448";"2.44";"124.29";"6";"4";"0";"10";"N";"0.40";"4.21";"None";"1.65";"-1.38";"0";"MOL";"0";"30";"7";"4";"0";"424.2461";"2.18";"ACID";"C23H36O7";"CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21";"TUZYXOIXSAXUGO-PZAWKZKUSA-N"
"CHEMBL877";"TRANEXAMIC ACID";"AMCHA|CL 65336|CL-65336|CYCLO-F|CYCLOCAPRON|CYCLOKAPRON|CYKLO-F HEAVY PERIOD RELIEF|Cyklokapron|ESPERCIL|EXACYL|FEMSTRUAL|HAEMATRIX|LB-1148|LB1148|LYSTEDA|MENSTRALITE|NSC-291305|RIKAVARIN|RP-18429|TRANEXAMIC ACID|TRANS AMCHA|TRANS-AMCHA|TRANSAMIN|Trans AMCHA";"Small molecule";"4.0";"157.21";"122";"673";"0.84";"63.32";"2";"2";"0";"2";"N";"0.62";"4.56";"10.22";"-1.55";"-1.55";"0";"MOL";"0";"11";"3";"3";"0";"157.1103";"0.00";"ZWITTERION";"C8H15NO2";"NC[C@H]1CC[C@H](C(=O)O)CC1";"GYDJEQRTZSCIOI-LJGSYFOKSA-N"
"CHEMBL1200381";"ARGININE HYDROCHLORIDE";"ARGININE HCL|ARGININE HYDROCHLORIDE|L-ARGININE HCL|L-ARGININE HYDROCHLORIDE|NSC-203450|NSC-7914|R-gene 10";"Small molecule";"4.0";"210.66";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"210.0884";"None";"None";"C6H15ClN4O2";"Cl.N=C(N)NCCC[C@H](N)C(=O)O";"KWTQSFXGGICVPE-WCCKRBBISA-N"
"CHEMBL1118";"DESVENLAFAXINE";"D-VENIZ|DESVENLAFAXINE|KHEDEZLA|MDD-XR|NEWVEN|O-DESMETHYLVENLAFAXINE|ODV|Pristiq";"Small molecule";"4.0";"263.38";"23";"68";"2.73";"43.70";"3";"2";"0";"4";"N";"0.88";"10.11";"8.87";"2.29";"1.07";"1";"MOL";"0";"19";"3";"2";"0";"263.1885";"0.44";"BASE";"C16H25NO2";"CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1";"KYYIDSXMWOZKMP-UHFFFAOYSA-N"
"CHEMBL88712";"VELIFLAPON";"BAY X 1005|BAY-X-005|BAY-X-1005|DG-031|VELIFLAPON";"Small molecule";"3.0";"361.44";"8";"14";"5.17";"59.42";"3";"1";"1";"6";"N";"0.66";"4.09";"3.07";"4.73";"1.95";"3";"MOL";"0";"27";"4";"1";"1";"361.1678";"-0.53";"ACID";"C23H23NO3";"O=C(O)[C@@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCC1";"ZEYYDOLCHFETHQ-JOCHJYFZSA-N"
"CHEMBL1200365";"AMINOHIPPURATE SODIUM";".RHO.-AMINOHIPPURIC ACID SODIUM SALT|AMINOHIPPURATE SODIUM|MONOSODIUM P-AMINOHIPPURATE|P-AMINOHIPPURATE|P-AMINOHIPPURATE SODIUM|PARA-AMINOHIPPURATE SODIUM [INJECTION]|SODIUM P-AMINOHIPPURATE";"Small molecule";"4.0";"216.17";"";"";"0.08";"92.42";"3";"3";"0";"3";"N";"0.59";"2.70";"4.24";"-1.01";"-3.60";"1";"MOL";"0";"14";"5";"4";"0";"194.0691";"-0.60";"ACID";"C9H9N2NaO3";"Nc1ccc(C(=O)NCC(=O)[O-])cc1.[Na+]";"UNZMYCAEMNVPHX-UHFFFAOYSA-M"
"CHEMBL306043";"GOLD SODIUM THIOMALATE";"AUROTHIOMALATE|AUROTHIOMALATE DISODIUM|AUROTHIOMALATE SODIUM|CHRYSOTHIOS|GOLD SODIUM THIOMALATE|KIDON|MIOCRISINA|MYOCHRYSIN|MYOCRISIN|Myochrysine|SHIOSOL|SODIUM AUROTHIOMALATE|TAUREDON";"Small molecule";"4.0";"346.11";"112";"631";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"345.9574";"None";"None";"C4H5AuO4S";"";""
"CHEMBL3545225";"INCB-047986";"INCB-047986|INCB-47986";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108406";"EUCALYPTUS OIL";"EUCALYPTI AETHEROLEUM|EUCALYPTUS GLOBULUS LEAF WATER|EUCALYPTUS OIL|FEMA NO. 2466";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201624";"BERACTANT";"A-60386X|BERACTANT|SURFACTANT TA|Survanta";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297569";"AVIDIN";"AVIDIN|AVIDIN, CHICKEN";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1963685";"LUCINACTANT";"ATI 02|ATI-02|KL-SURFACTANT|KL4-SURFACTANT|LUCINACTANT|SURFAXIN";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108751";"PECTIN";"APPLE PECTIN|CITRUS PECTIN|E-440|INS NO.440|INS-440|PECTIN|PECTIN, APPLE|PECTIN, CITRUS|PECTINS";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2359370";"MECOBALAMIN";"ASIMIL B-12|B-MAX|MECOBALAMIN";"Small molecule";"4.0";"1344.40";"2";"5";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"1343.5878";"None";"None";"C63H91CoN13O14P";"";""
"CHEMBL2108195";"BLOOD CELLS, RED";"BLOOD CELLS, HUMAN RED|BLOOD CELLS, RED|HUMAN RED BLOOD CELLS|RED BLOOD CELLS";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108563";"SILICON DIOXIDE";"SILICA GEL|SILICON DIOXIDE";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108922";"CHONDROITIN SULFATE SODIUM";"CHONDROITIN SULFATE|CHONDROITIN SULFATE SODIUM";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108135";"POLYGELINE";"GELATIN SOLUTION, SPECIAL INTRAVENOUS|POLYGELINE";"Small molecule";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2103737";"HYDROXOCOBALAMIN";"Alpharedisol|COBALIN-H|CYANOKIT|HEPAVIT|HYDROXOCOBALAMIN|HYDROXOCOBALAMIN ACETATE|HYDROXOCOBALAMIN ANHYDROUS|HYDROXOCOBALAMINUM ANHYDROUS|HYDROXOCOBEMINE|HYDROXOMIN|HYDROXYCOBALAMIN|MEGAMILBEDOCE|NEO-CYTAMEN";"Small molecule";"4.0";"1346.38";"2";"18";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"1345.5671";"None";"None";"C62H89CoN13O15P";"";""
"CHEMBL2104523";"CINITAPRIDE";"CINITAPRIDE|PAXAPRIDE";"Small molecule";"3.0";"402.50";"1";"2";"3.13";"110.73";"6";"2";"0";"7";"N";"0.31";"13.62";"9.74";"2.79";"0.48";"1";"MOL";"0";"29";"8";"3";"0";"402.2267";"-1.32";"BASE";"C21H30N4O4";"CCOc1cc(N)c([N+](=O)[O-])cc1C(=O)NC1CCN(CC2CC=CCC2)CC1";"ZDLBNXXKDMLZMF-UHFFFAOYSA-N"
"CHEMBL3833367";"SATRAPLATIN";"BMS-182751|BMY-45594|JM-216|NSC-744226|SATRAPLATIN";"Small molecule";"3.0";"500.28";"2";"4";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"499.0605";"None";"None";"C10H22Cl2N2O4Pt";"";""
"CHEMBL2108609";"INALIMAREV (CEA, MUC-1, VACCINIA VIRUS)";"INALIMAREV (CEA, MUC-1, VACCINIA VIRUS)|Panvac";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1617";"RIFAXIMIN";"L-105|NORMIX|NSC-758957|RIFAMYCIN L 105|RIFAXIDIN|RIFAXIMIN|Rifacol|TARGAXAN|XIFAXANTA|XIFAXSAN|Xifaxan";"Small molecule";"4.0";"785.89";"102";"606";"6.16";"198.38";"13";"5";"3";"2";"N";"0.11";"6.42";"5.88";"4.59";"3.93";"4";"MOL";"0";"57";"14";"5";"3";"785.3524";"1.64";"ACID";"C43H51N3O11";"CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C";"NZCRJKRKKOLAOJ-XRCRFVBUSA-N"
"CHEMBL1195";"PROPOXYCAINE";"PROPOXYCAINE|Propoxycaine";"Small molecule";"4.0";"294.40";"13";"19";"2.56";"64.79";"5";"1";"0";"9";"N";"0.56";"None";"8.96";"2.60";"1.03";"1";"MOL";"0";"21";"5";"2";"0";"294.1943";"-1.01";"BASE";"C16H26N2O3";"CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC";"CAJIGINSTLKQMM-UHFFFAOYSA-N"
"CHEMBL1229517";"VEMURAFENIB";"PLX-4032|PLX4032|RG 7204|RG-7204|RO 5185426|RO-51-85426|RO-5185426|VEMURAFENIB|ZELBORAF";"Small molecule";"4.0";"489.93";"335";"641";"5.54";"91.92";"4";"2";"1";"7";"N";"0.33";"8.87";"2.30";"4.62";"4.61";"4";"MOL";"0";"33";"6";"2";"1";"489.0725";"-1.38";"NEUTRAL";"C23H18ClF2N3O3S";"CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F";"GPXBXXGIAQBQNI-UHFFFAOYSA-N"
"CHEMBL284906";"NICORANDIL";"IKOREL|NICORANDIL|SG-75|SIGMART";"Small molecule";"4.0";"211.18";"39";"74";"0.02";"94.36";"5";"1";"0";"5";"N";"0.42";"13.81";"3.62";"-0.16";"-0.16";"1";"MOL";"0";"15";"7";"1";"0";"211.0593";"-1.66";"NEUTRAL";"C8H9N3O4";"O=C(NCCO[N+](=O)[O-])c1cccnc1";"LBHIOVVIQHSOQN-UHFFFAOYSA-N"
"CHEMBL986";"RETINOL";"AROVIT|Aquasol A|NEPALM|NSC-122759|OLEOVITAMIN A|RETINOL|RETINOL (VIT A)|RETINOL ACETATE|RETINOL PALMITATE|RO-A-VIT|Retinol|VITAMIN A|VITAMIN A OIL|Vitamin A|Vitamin A 1|Vitamin a solubilized";"Small molecule";"4.0";"286.46";"111";"1636";"5.51";"20.23";"1";"1";"1";"5";"N";"0.66";"None";"None";"4.69";"4.69";"0";"MOL";"0";"21";"1";"1";"1";"286.2297";"2.61";"NEUTRAL";"C20H30O";"CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1";"FPIPGXGPPPQFEQ-OVSJKPMPSA-N"
"CHEMBL1314";"TIOPRONIN";"ACADIONE|CAPTIMER|NSC-760416|THIOLA|THIOLA EC|TIOPRONIN|Tiopronin";"Small molecule";"4.0";"163.20";"27";"1528";"-0.49";"66.40";"3";"3";"0";"3";"N";"0.49";"3.86";"None";"-0.53";"-3.77";"0";"MOL";"0";"10";"4";"2";"0";"163.0303";"-0.01";"ACID";"C5H9NO3S";"CC(S)C(=O)NCC(=O)O";"YTGJWQPHMWSCST-UHFFFAOYSA-N"
"CHEMBL606";"MISOPROSTOL";"Cytotec|MISOPROSTOL|MYSODELLE|SC-29333|TOPOGYNE";"Small molecule";"4.0";"382.54";"24";"111";"3.95";"83.83";"5";"2";"0";"13";"N";"0.29";"None";"None";"3.86";"3.86";"0";"MOL";"0";"27";"5";"2";"0";"382.2719";"1.41";"NEUTRAL";"C22H38O5";"CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC";"OJLOPKGSLYJEMD-URPKTTJQSA-N"
"CHEMBL4297369";"CP1-1189";"CP1-1189|CPI-1189";"Small molecule";"2.0";"234.30";"2";"9";"2.17";"58.20";"2";"2";"0";"2";"Y";"0.82";"13.74";"None";"1.34";"1.34";"1";"MOL";"0";"17";"4";"2";"0";"234.1368";"-1.46";"NEUTRAL";"C13H18N2O2";"CC(=O)Nc1ccc(C(=O)NC(C)(C)C)cc1";"DJKNRCWSXSZACF-UHFFFAOYSA-N"
"CHEMBL984";"MIVACURIUM CHLORIDE";"BW B109OU DICHLORIDE|BW-1090U DICHLORIDE|BW-B109OU|BW-B109OU DICHLORIDE|BWB109OU|MIVACURIUM CHLORIDE|Mivacron|mivacurium";"Small molecule";"4.0";"1100.18";"6";"30";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1028.5599";"None";"None";"C58H80Cl2N2O14";"COc1cc2c(cc1OC)[C@@H](Cc1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)CC/C=C/CCC(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2.[Cl-].[Cl-]";"WMSYWJSZGVOIJW-ONUALHDOSA-L"
"CHEMBL483158";"ALISERTIB";"ALISERTIB|Alisertib|MLN 8237|MLN-8237|MLN8237";"Small molecule";"3.0";"518.93";"387";"1540";"5.75";"105.93";"7";"2";"2";"6";"N";"0.33";"4.28";"3.01";"5.50";"2.74";"4";"MOL";"0";"37";"8";"2";"2";"518.1157";"-0.76";"ACID";"C27H20ClFN4O4";"COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O";"ZLHFILGSQDJULK-UHFFFAOYSA-N"
"CHEMBL847";"OXAMNIQUINE";"NSC-352888|OXAMNIQUINE|OXAMNIQUINUM|UK-4261|UK-4271|Vansil";"Small molecule";"4.0";"279.34";"28";"69";"1.81";"87.43";"5";"3";"0";"5";"N";"0.56";"None";"9.89";"1.57";"-0.85";"1";"MOL";"0";"20";"6";"3";"0";"279.1583";"-0.22";"BASE";"C14H21N3O3";"CC(C)NCC1CCc2cc(CO)c([N+](=O)[O-])cc2N1";"XCGYUJZMCCFSRP-UHFFFAOYSA-N"
"CHEMBL3707232";"FERROUS SUCCINATE";"CEREVON|FERRLECIT 2|FERROMYN|FERROUS SUCCINATE|IRON SUCCINATE (FE(O4C4H4))";"Small molecule";"4.0";"171.92";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"171.9459";"None";"None";"C4H4FeO4";"";""
"CHEMBL4297919";"PAROXETINE HYDROCHLORIDE HEMIHYDRATE";"BRL29060A|PAROXETINE HYDROCHLORIDE|PAROXETINE HYDROCHLORIDE HEMIHYDRATE|PAROXETINE HYDROCHLORIDE HYDRATE";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297936";"RECOMBINANT HUMAN KALLIKREIN-1";"DM-199|DM199|KALLIKREIN-1, RECOMBINANT HUMAN|RECOMBINANT HUMAN KALLIKREIN-1";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297696";"AR-105";"AERUCIN|AR-105";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108878";"THYROID";"DESSICATED THYROID|DRIED THYROID|NATURE|NSC-26492|THYROID|THYROID GLAND|THYROID GLAND PREPARATIONS|THYROID POWDER|THYROID, UNSPECIFIED|THYROIDINUM";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095316";"ZIGAKIBART";"BION 1301|BION-1301|BION1301|ZIGAKIBART";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095323";"DEVEXTINETUG";"CH-MAB7F9|DEVEXTINETUG|IXT M200|IXT-M200";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095335";"GBT-601";"GBT-021601|GBT-601|GBT021601";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4298052";"DEMPLATIN PEGRAGLUMER";"DEMPLATIN PEGRAGLUMER|NC-6004|NC-6004 NANOPLATIN";"Small molecule";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"SEQ";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545102";"SB-773812";"GW773812|SB-737050-A|SB-773812";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108632";"PLATELETS";"HOMO SAPIENS PLATELET, ALLOGENIC|HUMAN PLATELET, ALLOGENIC|PLATELETS|PLATELETS ALLOGENIC|PLATELETS HUMAN ALLOGENIC";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3039564";"IRINOTECAN SUCROSOFATE";"IRINOTECAN SUCROSOFATE|MM-398|PEP-02";"Small molecule";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2109060";"LICORICE";"B2048|FEMA NO. 2628|FEMA NO. 2629|FEMA NO. 2630|GLYCYRRHIZA GLABRA EXTRACT|GLYCYRRHIZA GLABRA RHIZOME|GLYCYRRHIZA GLABRA ROOT|GLYCYRRHIZA GLABRA ROOT POWDER|GLYCYRRHIZA GLABRA ROOT WITH RHIZOME|LICORICE|NDI 329";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108264";"CARRAGEENAN";"AEC CARRAGEENAN GEL|AEC CARRAGEENAN POWDER|CALCIUM CARAGEENIN|CALCIUM CARRAGEENAN|CALCIUM CARRAGEENATE|CARRAGEENAN|CARRAGEENAN CALCIUM|CARRAGEENAN SODIUM|CARRAGEENAN, SODIUM SALT|CARRAGEENIN|E-407|EUCHEUMAN (FROM EUCHEUMA SPP.)|GENUGEL CARRAGEENAN|GENUVISCO CARRAGEENAN|HYPNEAN (FROM HYPNEA SPP.)|INS NO.407|INS-407|IRIDOPHYCAN (FROM IRIDAEA SPP.)|Marine Colloids|POTASSIUM CARRAGEENAN|SEA SPEN|SEASPEN PF|SODIUM CARRAGEENAN|SODIUM CARRAGEENATE|VISCARIN";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2109065";"DROTRECOGIN ALFA (ACTIVATED)";"ACTIVATED PROTEIN C|DROTRECOGIN ALFA|DROTRECOGIN ALFA (ACTIVATED)|DROTRECOGIN ALFA ACTIVATED|DROTRECOGIN ALFA, ACTIVATED|DROTRECOGIN-ALFA|LY-203638|LY203638|XIGRIS";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095213";"FOSGONIMETON SODIUM";"ATH-1017 sodium|ATH1017|FOSGONIMETON SODIUM|NDX-1017 sodium|NDX1017";"Small molecule";"3.0";"606.63";"";"";"2.46";"197.15";"6";"6";"2";"20";"N";"0.10";"1.79";"None";"2.27";"-0.84";"1";"MOL";"0";"40";"12";"7";"3";"584.2975";"0.02";"ACID";"C27H44N4NaO8P";"CCCCCC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])O)cc1)C(=O)N[C@H](C(=O)NCCCCCC(N)=O)[C@@H](C)CC.[Na+]";"FKDVTTURUVVCAT-HEGDDJOISA-M"
"CHEMBL3707401";"MK-8777";"MK-8777|Org-26576";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545176";"DB959";"DB959|T3D-959";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2109005";"CASTOR OIL";"BIMAYOU|CASTOR OIL|CASTOR OIL, AROMATIC|CASTOR OIL,EMULSION|CASTOR OIL,EMULSION,FLAVORED|E-1503|FEMA NO. 2263|INS NO.1503|INS-1503|OLEUM RICINI|RICINUS COMMUNIS FIBRE OIL|RICINUS COMMUNIS OIL|RICINUS COMMUNIS SEED OIL|RICINUS ZANZIBARINUS";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108705";"ASTUPROTIMUT-R";"ASTUPROTIMUT R|ASTUPROTIMUT-R|GSK-1572932A|GSK-249553|GSK1572932A|HP3TUT3X8X|MAGE A3 PROTEIN|MAGE A3 RECOMBINANT PROTEIN|MAGE-A3|MAGE-A3 ASCI|MAGE-A3 RECOMBINANT PROTEIN|SB-249553|ZASTUMOTIDE";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095253";"ULONIVIRINE";"MK 8507|MK-8507|MK8507|ULONIVIRINE";"Unknown";"2.0";"491.74";"";"";"3.73";"113.66";"7";"1";"0";"4";"N";"0.56";"9.86";"None";"2.65";"2.65";"3";"MOL";"-1";"33";"8";"1";"0";"491.0220";"-1.52";"NEUTRAL";"C18H8ClF6N5O3";"N#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ncn(Cc3cc(C(F)(F)F)c(=O)[nH]n3)c2=O)c1";"YSFHLBYWQCLYIY-UHFFFAOYSA-N"
"CHEMBL1201461";"DEXTROMETHORPHAN POLISTIREX";"DEXTROMETHORPHAN POLISTIREX|Delsym|Dextromethorphan polistirex|NSC-751452";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108535";"POLYNOXYLIN";"ANAFLEX|FORMALDEHYDE, UREA POLYMER|GABRITE|HYGROMULL|KARBAMOL|KAURESIN K244|KAURIT 420|OXYMETHYLENE UREA|PIANIZOL|PIATHERM|PLASTOPAL BT|POLYNOXYLIN|PONOXYLAN|RESAMIN 155F|UFORMITE 700|UREA-FORMALDEHYDE RESIN|UREAFORM";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4298075";"PROPOLIS WAX";"BEE PROPOLIS|FENGJIAO|PROPOLIS|PROPOLIS CERA|PROPOLIS WAX";"Small molecule";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3707398";"PAC-14028";"ASIVATREP|PAC-14028";"Small molecule";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201625";"CHOLESTYRAMINE";"A-3384|A3384|CHOLESTYRAMINE|CHOLESTYRAMINE LIGHT|CHOLESTYRAMINE RESIN|COLESTYRAMINE|COLESTYRAMINE 20|CUEMID|Cholybar|Duolite AP143 Resin|LOCHOLEST|LOCHOLEST LIGHT|PREVALITE|Questran|Questran Light";"Small molecule";"4.0";"";"3";"22";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4594455";"AGS-16C3F";"ADC AGS-16C3F|AGS-16C3F|AGS-16C3F (ANTI-ENPP3 ANTIBODY)";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297819";"ROPEGINTERFERON ALFA-2B";"AOP2014|BESREMI|Besremi|P-1101|P1101|ROPEGINTERFERON ALFA-2B|ROPEGINTERFERON ALFA-2B NJFT|ROPEGINTERFERON ALFA-2B-NJFT";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297951";"COAGULATION FACTOR X HUMAN";"COAGULATION FACTOR X|COAGULATION FACTOR X HUMAN|COAGULATION FACTOR X, HUMAN|FACTOR X|HUMAN COAGULATION FACTOR X|HUMAN FACTOR X";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3544907";"PICOPLATIN";"AMD-473|AMD473|NX 473|NX-473|PICOPLATIN|ZD-0473|ZD0473";"Small molecule";"3.0";"376.14";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"374.9869";"None";"None";"C6H10Cl2N2Pt";"";""
"CHEMBL4297926";"CJM-112";"CJM 112|CJM-112|CJM112";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297932";"DAS-181";"DAS-181|DAS181|FLUDASE|OPLUNOFUSP";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4594406";"LUTETIUM LU 177 VIPIVOTIDE TETRAXETAN";"177LU-LABELED PSMA-617|177LU-PSMA-617|177Lu-PSMA-617|LUTETIUM (177LU) VIPIVOTIDE TETRAXETAN|LUTETIUM LU 177 VIPIVOTIDE TETRAXETAN|LUTETIUM LU-177 VIPIVOTIDE TETRAXETAN|PLUVICTO|PSMA-617 LU-177|VIPIVOTIDE TETRAXETAN LU-177|VIPIVOTIDE TETRAXETAN LUTETIUM LU-177";"Small molecule";"4.0";"1216.07";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"1213.4192";"None";"None";"C49H68LuN9O16";"";""
"CHEMBL2079699";"SODIUM STIBOGLUCONATE";"ANTIMONY SODIUM GLUCONATE|PENTOSTAM|SODIUM STIBOGLUCONATE|SODIUM STIBOGLUCONATE ANHYDROUS|SODIUM STIBOGLUCONATE NONAHYDRATE|SOLUSTIBOSAN";"Small molecule";"4.0";"907.88";"12";"181";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"743.8235";"None";"None";"C12H35Na3O26Sb2";"";""
"CHEMBL2108200";"DIMETHICONE";"CONOTRANE|CYMEX|DIMETHICONE|DIMETHICONE 360|DIMETHICONE MEDICAL FLUID 360|DIMETHICONES|DIMETHYL POLYSILOXANE|DIMETHYLPOLYSILOXANE|DIMETHYLSILICONE FLUID|DIMETICONE|DIMETICONE |DIMETICONE-360|E-900A|HEDRIN|INS NO.900A|INS-900A|JOHNSON'S|POLY(DIMETHYLSILOXANE)|POLYDIMETHYLSILOXANE|RIKOSPRAY|SILKONOEL AK 500|SIOPEL|SPRILON|SUPERDERM|Sentry Dimethicone|Sentry Dimethicone Dispension|VASOGEN";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201494";"SODIUM FERRIC GLUCONATE COMPLEX";"FERRIC SODIUM GLUCONATE COMPLEX|Ferrlecit|SODIUM FERRIC GLUCONATE COMPLEX|SODIUM FERRIC GLUCONATE COMPLEX IN SUCROSE";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095028";"GLPG-0259";"GLPG-0259|GLPG0259";"Small molecule";"2.0";"458.53";"";"";"2.90";"117.82";"9";"2";"0";"6";"N";"0.45";"13.60";"8.85";"2.20";"0.74";"4";"MOL";"0";"34";"10";"3";"0";"458.2179";"-1.10";"BASE";"C24H26N8O2";"CC(C)N1C[C@@H]2C[C@H]1CN2c1ccc(Nc2ncc(-c3coc(C(N)=O)c3)n3ncnc23)cc1";"YBFGSJUVEOYPIS-OALUTQOASA-N"
"CHEMBL2109161";"HAWTHORN LEAF WITH FLOWER";"CRATAEGUS|HAWTHORN LEAF WITH FLOWER";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4650421";"RECOMBINANT HUMAN INTERLEUKIN-15";"RECOMBINANT HUMAN IL-15|RECOMBINANT HUMAN INTERLEUKIN-15|RHIL-15";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108688";"SMALLPOX VACCINE";"SMALLPOX VACCINE";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3544910";"MOTEXAFIN GADOLINIUM";"API-GP3|FP-GP1|GD-TEXAPHYRIN|Gd texaphyrin|Gd-Tex|MOTEXAFIN GADOLINIUM|MOTEXAFIN GADOLINIUM ANHYDROUS|MOTEXAFIN GADOLINIUM HYDRATE|NSC-695238|PCI-0120|Xcytrin|gadolinium texaphyrin";"Small molecule";"3.0";"1148.42";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"1148.4317";"None";"None";"C52H72GdN5O14";"";""
"CHEMBL2108623";"MILK THISTLE";"822I9LEJ7S|BLESSED MILK-THISTLE WHOLE|BLESSED MILKTHISTLE WHOLE|CARDUI MARIAE FRUCTUS|CARDUUS LACTIFOLIUS WHOLE|CARDUUS MARIANUS|CARDUUS MARIANUS SEED|CARDUUS VERSICOLOR WHOLE|FRUIT OF SILYBUM MARIANUM|HOLY THISTLE SEED|LADY'S THISTLE SEED|MARIANA LACTEA WHOLE|MARIANA MARIANA SEED|MARY'S THISTLE SEED|MILK THISTLE|MILK THISTLE FRUIT|MILK THISTLE SEED|MILK THISTLE SILYMARIN|MILK THISTLE WHOLE|SHUIFEIJI|SILYBI FRUCTUS|SILYBUM MARIANUM|SILYBUM MARIANUM DRY FRUIT|SILYBUM MARIANUM DRY FRUIT EXTRACT|SILYBUM MARIANUM EXTRACT|SILYBUM MARIANUM FRUIT|SILYBUM MARIANUM FRUIT EXTRACT|SILYBUM MARIANUM SEED|SILYBUM MARIANUM SEED EXTRACT|SILYBUM MARIANUM WHOLE|SPOTTED THISTLE WHOLE|VARIEGATED THISTLE WHOLE";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108525";"POLYFEROSE";"IRON CARBOHYDRATE COMPLEX|Jefron|POLYFEROSE";"Small molecule";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4298063";"CILIARY NEUROTROPHIC FACTOR";"CILIARY NEUROTROPHIC FACTOR|HUMAN CILIARY NEUROTROPHIC FACTOR|HUMAN CNTF|NT-501";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2096647";"LANTHANUM CARBONATE";"BAY77-1931|DILANTHANUM TRICARBONATE HYDRATE|FOZNOL|Fosrenol|LANTHANUM (III) CARBONATE HYDRATE|LANTHANUM CARBONATE|LANTHANUM CARBONATE (LA2(CO3)3)|LANTHANUM CARBONATE ANHYDROUS|LANTHANUM CARBONATE HYDRATE|LANTHANUM CARBONATE PENTAHYDRATE|LANTHANUM CARBONATE TETRAHYDRATE|LANTHANUM SESQUICARBONATE|LANTHANUM(3 ) CARBONATE|Lanthanum carbonate|PHOSBLOC";"Small molecule";"4.0";"457.84";"1";"2";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"457.7669";"None";"None";"C3La2O9";"";""
"CHEMBL2108921";"CHOCOLATE";"CACAO MINAR WHOLE|CACAO WHOLE|CHOCOLATE|THEOBROMA CACAO|THEOBROMA CACAO WHOLE|THEOBROMA CARIBAEA WHOLE|THEOBROMA INTEGERRIMA WHOLE|THEOBROMA KALAGUA WHOLE|THEOBROMA SALTZMANNIANA WHOLE";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3989751";"NEOMYCIN";"FRADIOMYCIN|KAOMYCINE|NEOLATE|NEOMAS|NEOMIN|NEOMYCIN|PIMAVECORT|VONAMYCIN";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1200695";"PHENYLPROPANOLAMINE HYDROCHLORIDE";"DEXATRIM|DIMOTAPP|DIMOTAPP L.A.|ESKORNADE|NOREPHEDRINE HYDROCHLORIDE|NSC-23798|PHENYLPROPANOLAMINE HCL|PHENYLPROPANOLAMINE HYDROCHLORIDE|PROCOL|PROPADRINE HYDROCHLORIDE|PROPAGEST|Phenylpropanolamine chloride|SINE-OFF|TRIOGESIC|TRIOMINIC";"Small molecule";"4.0";"187.67";"1";"3";"1.07";"46.25";"2";"2";"0";"2";"Y";"0.66";"13.90";"9.37";"0.89";"-1.05";"1";"MOL";"0";"11";"2";"3";"0";"151.0997";"0.57";"BASE";"C9H14ClNO";"CC(N)C(O)c1ccccc1.Cl";"DYWNLSQWJMTVGJ-UHFFFAOYSA-N"
"CHEMBL1707";"LOPERAMIDE HYDROCHLORIDE";"ARRET|DIAH-LIMIT|DIAQUITTE|DIAREZE|DIARRHOEA RELIEF|DIASORB|DIOCALM|DIOCAPS|DIORALEZE|ENTROCALM|GPPE PACK|IMODIUM A-D|IMODIUM A-D EZ CHEWS|IMODIUM CLASSIC|IMODIUM IBS RELIEF|IMODIUM INSTANT MELTS|IMODIUM INSTANTS|IMODIUM LIQUICAPS|Imodium|Imodium advanced|LODIAR|LOPERAGEN|LOPERAMIDE HCL|LOPERAMIDE HYDROCHLORIDE|LOPERAMIDI HYDROCHLORIDUM|NORIMODE|NORMALOE|NSC-696356|R 18,553|R-18553";"Small molecule";"4.0";"513.51";"67";"1234";"5.09";"43.78";"3";"1";"1";"7";"N";"0.52";"13.96";"9.41";"4.77";"2.77";"3";"MOL";"0";"34";"4";"1";"1";"476.2231";"-0.36";"BASE";"C29H34Cl2N2O2";"CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1.Cl";"PGYPOBZJRVSMDS-UHFFFAOYSA-N"
"CHEMBL4776719";"JNJ-61393215";"JNJ-61393215";"Small molecule";"2.0";"460.43";"1";"2";"4.38";"68.21";"5";"0";"0";"4";"N";"0.54";"None";"1.71";"4.07";"4.07";"3";"MOL";"0";"33";"6";"0";"0";"458.1366";"-1.40";"NEUTRAL";"C23H18F4N4O2";"[2H]C1([2H])[C@H]2C[C@@H](Oc3ccc(C(F)(F)F)cn3)[C@H](C2)N1C(=O)c1cccc(F)c1-c1ncccn1";"HUKWIAXQBOHZIX-USKNZQBOSA-N"
"CHEMBL43128";"PRIMAQUINE PHOSPHATE";"MALQUINE|NSC-149765|PRIMACHINE PHOSPHATE|PRIMAQUINE DIPHOSPHATE|PRIMAQUINE PHOSPHATE|PRIMAQUINI DIPHOSPHAS|Primaquine|Primaquine Phosphate|WR 2975";"Small molecule";"4.0";"455.34";"38";"98";"2.78";"60.17";"4";"2";"0";"6";"N";"0.84";"None";"10.20";"1.64";"-0.96";"2";"MOL";"0";"19";"4";"3";"0";"259.1685";"-0.43";"BASE";"C15H27N3O9P2";"COc1cc(NC(C)CCCN)c2ncccc2c1.O=P(O)(O)O.O=P(O)(O)O";"GJOHLWZHWQUKAU-UHFFFAOYSA-N"
"CHEMBL83";"TAMOXIFEN";"ICI-46474|ICI-47699|MAMMATON|NOVALDEX|NSC-727681|Nolvadex|Soltamox|TAMOPLEX|TAMOXIFEN|Tamoxifen";"Small molecule";"4.0";"371.52";"326";"3934";"6.00";"12.47";"2";"0";"1";"8";"N";"0.45";"None";"8.76";"6.35";"4.97";"3";"MOL";"0";"28";"2";"0";"1";"371.2249";"-0.40";"BASE";"C26H29NO";"CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1";"NKANXQFJJICGDU-QPLCGJKRSA-N"
"CHEMBL85";"RISPERIDONE";"LY-03004|LY03004|N05AX08|NSC-759895|PERSERIS|PERSERIS KIT|R 64 766|R-64,766|R-64-766|R-64766|RCN-3028|RCN3028|RISPERDAL CONSTA|RISPERDAL QUICKLET|RISPERIDONE|Risperdal|Risperdal Consta Long Acting|Risperdal M|Risperdal M-TAB";"Small molecule";"4.0";"410.49";"214";"1366";"3.59";"64.16";"6";"0";"0";"4";"N";"0.66";"None";"8.76";"2.63";"1.25";"3";"MOL";"0";"30";"6";"0";"0";"410.2118";"-1.47";"BASE";"C23H27FN4O2";"Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2";"RAPZEAPATHNIPO-UHFFFAOYSA-N"
"CHEMBL2105891";"PHYSOSTIGMINE SULFATE";"ESERINE HEMISULFATE SALT|Eserine Sulfate|PHYSOSTIGMINE SULFATE|PHYSOSTIGMINE SULFATE (2:1)|PHYSOSTIGMINE SULPHATE|PHYSOSTIGMINE SULPHATE (2:1)";"Small molecule";"4.0";"648.78";"3";"3";"1.77";"44.81";"4";"1";"0";"1";"N";"0.85";"None";"6.59";"2.23";"2.17";"1";"MOL";"0";"20";"5";"1";"0";"275.1634";"1.15";"NEUTRAL";"C30H44N6O8S";"CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C.CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C.O=S(=O)(O)O";"YYBNDIVPHIWTPK-KYJQVDHRSA-N"
"CHEMBL58";"MITOXANTRONE";"MISOSTOL|MITOXANTRONE|MITOXANTRONE HYDROCHLORIDE|NSC-279836|Novantrone";"Small molecule";"4.0";"444.49";"341";"1747";"-0.14";"163.18";"10";"8";"1";"12";"N";"0.14";"8.21";"9.22";"0.75";"-1.09";"2";"MOL";"0";"32";"10";"8";"1";"444.2009";"0.22";"BASE";"C22H28N4O6";"O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21";"KKZJGLLVHKMTCM-UHFFFAOYSA-N"
"CHEMBL1800955";"OMECAMTIV MECARBIL";"CK-1827452|OMECAMTIV MECARBIL";"Small molecule";"3.0";"401.44";"12";"91";"3.06";"86.80";"5";"2";"0";"4";"N";"0.82";"10.38";"5.58";"1.81";"1.80";"2";"MOL";"0";"29";"8";"2";"0";"401.1863";"-2.17";"NEUTRAL";"C20H24FN5O3";"COC(=O)N1CCN(Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2F)CC1";"RFUBTTPMWSKEIW-UHFFFAOYSA-N"
"CHEMBL1079742";"ERLOTINIB HYDROCHLORIDE";"CP-358|CP-358,774-01|CP-358774-01|ERLOTINIB HCL|ERLOTINIB HYDROCHLORIDE|OSI-774|Tarceva";"Small molecule";"4.0";"429.90";"56";"85";"3.41";"74.73";"7";"1";"0";"10";"N";"0.42";"None";"4.62";"3.20";"3.20";"3";"MOL";"0";"29";"7";"1";"0";"393.1689";"-1.22";"NEUTRAL";"C22H24ClN3O4";"C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.Cl";"GTTBEUCJPZQMDZ-UHFFFAOYSA-N"
"CHEMBL1243";"SULFABENZAMIDE";"NSC-74587|SULFABENZAMIDE|SULFABENZAMIDE (TRIPLE SULFA)|Sulfabenzamide|TRIPLE SULFA (SULFABENZAMIDE)";"Small molecule";"4.0";"276.32";"121";"301";"1.39";"89.26";"4";"2";"0";"3";"N";"0.83";"4.32";"2.09";"1.59";"0.65";"2";"MOL";"0";"19";"5";"3";"0";"276.0569";"-1.00";"ACID";"C13H12N2O3S";"Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1";"PBCZLFBEBARBBI-UHFFFAOYSA-N"
"CHEMBL2106922";"MIDAZOLAM MALEATE";"DORMICUM|MIDAZOLAM (AS MALEATE)|MIDAZOLAM MALEATE|NSC-313452|RO 21-3981/001|RO-213981-003";"Small molecule";"4.0";"441.85";"";"";"4.32";"30.18";"3";"0";"0";"1";"N";"0.65";"None";"6.19";"3.97";"3.95";"3";"MOL";"0";"23";"3";"0";"0";"325.0782";"-0.60";"NEUTRAL";"C22H17ClFN3O4";"Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2.O=C(O)/C=C\C(=O)O";"XYGVIBXOJOOCFR-BTJKTKAUSA-N"
"CHEMBL1201473";"COLESEVELAM HYDROCHLORIDE";"CHOLESTAGEL|COLESEVELAM|COLESEVELAM HCL|COLESEVELAM HYDROCHLORIDE|GT-31-104HB|GT31-104HB|IW-3718|NSC-760126|Welchol";"Small molecule";"4.0";"";"1";"14";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545168";"IMD-1041";"IMD-1041";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2106825";"MEDROGESTONE";"AY 62022|AY-13615|AY-13615S|AY-62022|COLPRO|COLPRONE|ETOGYN|MEDROGESTERONE|MEDROGESTONE|METROGESTONE|NSC-123018|PROTHIL";"Small molecule";"4.0";"340.51";"";"";"5.28";"34.14";"2";"0";"1";"1";"N";"0.65";"None";"None";"4.59";"4.59";"0";"MOL";"0";"25";"2";"0";"1";"340.2402";"1.88";"NEUTRAL";"C23H32O2";"CC(=O)[C@@]1(C)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C";"HCFSGRMEEXUOSS-JXEXPEPMSA-N"
"CHEMBL4297775";"KAI-1678";"KAI-1678|KP-1678";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4298026";"MCMV-3068A";"MCMV-3068A|MCMV3068A";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201471";"HYDROXYPROPYL CELLULOSE";"E463|HYDROXYPROPYL CELLULOSE|Lacrisert";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2109220";"PERTUSSIS VACCINE ADSORBED";"PERTUSSIS VACCINE ADSORBED";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297813";"PRI-724";"(S,S)-ICG-001|FOSCENVIVINT|PRI-724|PRI724";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297680";"1018 ISS";"1018 ISS|CPG 1018|CPG OLIGONUCLEOTIDE 1018 ISS|CPG-1018|ISS 1018|ISS 1018 CPG OLIGODEOXYNUCLEOTIDE|ISS-1018";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2106636";"BAMETHAN SULFATE";"BAMETHAN HEMISULFATE|BAMETHAN HEMISULFATE SALT|BAMETHAN SULF|BAMETHAN SULFATE|BAMETHAN SULPHATE|BASCURAT|BUPATOL|BUTEDRIN|BUTYLNORSYMPATOL|ECLERN|GARMIAN|PERIPHETOL|ROTESAR|VASCULAT|VASCULIT";"Small molecule";"4.0";"516.66";"";"";"1.82";"52.49";"3";"3";"0";"6";"N";"0.63";"9.20";"9.96";"1.14";"-0.28";"1";"MOL";"0";"15";"3";"3";"0";"209.1416";"0.08";"BASE";"C24H40N2O8S";"CCCCNCC(O)c1ccc(O)cc1.CCCCNCC(O)c1ccc(O)cc1.O=S(=O)(O)O";"PARMADWNFXEEFC-UHFFFAOYSA-N"
"CHEMBL1201505";"FIBRINOLYSIN, HUMAN";"Actase|FIBRINOLYSIN|FIBRINOLYSIN (HUMAN)|FIBRINOLYSIN HUMAN|FIBRINOLYSIN, HUMAN|Fibrinolysin|PLASMIN|PLASMIN (BOS TAURUS)|PLASMIN (BOVINE)|PLASMIN (HUMAN)|PLASMIN BOVINE|THROMBOLYSIN.";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108076";"PARAFFIN";"FEMA NO. 3216|HARD PARAFFIN|PARAFFIN|PARAFFIN WAX|PARAFFIN, WHITE SOFT|PARAFFINUM|PARAFFINUM DURUM|PETROLEUM WAX|PETROLEUM WAX, CRYSTALLINE";"Unknown";"3.0";"";"2";"19";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108106";"TOCOPHERSOLAN";"EASTMAN Vitamin E TPGS|TOCOFERSOLAN|TOCOPHERSOLAN|TPG-S|TPGS|VEDROP";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4594457";"AL-78898A";"(TRP(ME)4)-AC-COMPSTATIN|4(1MEW)|AL-78898A|COMPSTATIN ANALOG 4(1MEW)|POT-4";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108086";"SULODEXIDE";"SULODEXIDE|VESSEL DUE F";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4594562";"ISIS-2503";"ISIS 2503|ISIS-2503";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297692";"ALX-0171";"ALX-0171|ALX0171|GONTIVIMAB";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4594509";"TT-00420";"TINENGOTINIB|TT 00420|TT-00420";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1654";"RISEDRONATE SODIUM";"ATELVIA|Actonel|NE-58095|NE-58095 ANHYDROUS|NSC-722598|NSC-759280|RISEDRONATE MONOSODIUM|RISEDRONATE SODIUM|RISEDRONATE SODIUM ANHYDROUS|RISEDRONIC ACID MONOSODIUM SALT";"Small molecule";"4.0";"305.10";"5";"9";"-0.37";"148.18";"4";"5";"0";"4";"N";"0.47";"0.68";"4.91";"-3.32";"-6.73";"1";"MOL";"0";"17";"8";"5";"0";"283.0011";"-0.19";"ACID";"C7H10NNaO7P2";"O=P([O-])(O)C(O)(Cc1cccnc1)P(=O)(O)O.[Na+]";"DRFDPXKCEWYIAW-UHFFFAOYSA-M"
"CHEMBL242580";"CICLOPIROX OLAMINE";"BATRAFEN|BRUMIXOL|CICLOCHEM|CICLOPIROX ETHANOLAMINE SALT (1:1)|CICLOPIROX OLAMINE|DAFNEGIN|HOE 296|HOE-296|Loprox|MICOXOLAMINA|MYCOSTER|NSC-336278";"Small molecule";"4.0";"268.36";"115";"293";"2.44";"42.23";"3";"1";"0";"1";"Y";"0.72";"6.84";"None";"2.22";"1.56";"1";"MOL";"0";"15";"3";"1";"0";"207.1259";"0.30";"NEUTRAL";"C14H24N2O3";"Cc1cc(C2CCCCC2)n(O)c(=O)c1.NCCO";"MBRHNTMUYWQHMR-UHFFFAOYSA-N"
"CHEMBL729";"LOPINAVIR";"A-157378-0|A-157378.0|ABT-378|ALUVIRAN|KOLETRA|Kaletra|LOPINAVIR|LOPINAVIR, (S-(2S,4S,5S))-|LOPINAVIR-|LOPINAVIRUM";"Small molecule";"4.0";"628.81";"68";"842";"4.33";"120.00";"5";"4";"1";"15";"N";"0.20";"13.39";"None";"4.69";"4.69";"3";"MOL";"0";"46";"9";"4";"1";"628.3625";"-0.04";"NEUTRAL";"C37H48N4O5";"Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O";"KJHKTHWMRKYKJE-SUGCFTRWSA-N"
"CHEMBL506247";"TANNIC ACID";"ASIAN HOLLY OAK NUTGALL|E181|FEMA NO. 3042|GALLOTANNIC ACID|GALLOTANNIN|NSC-656273|NSC-758670|TANNIC ACID|TANNIC ACID, UNSPECIFIED|TANNICUM ACIDUM";"Unknown";"4.0";"1701.21";"145";"1866";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1700.1730";"None";"None";"C76H52O46";"O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1";"LRBQNJMCXXYXIU-PPKXGCFTSA-N"
"CHEMBL1167";"SPECTINOMYCIN";"ACTINOSPECTACIN|ADSPEC|CHX-3101|PROSPEC|SPECTINOMYCIN|Spectinomycin|Trobicin";"Small molecule";"4.0";"332.35";"141";"541";"-2.93";"129.51";"9";"5";"0";"2";"N";"0.36";"8.66";"9.17";"-2.20";"-3.09";"0";"MOL";"0";"23";"9";"5";"0";"332.1584";"2.43";"BASE";"C14H24N2O7";"CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O";"UNFWWIHTNXNPBV-WXKVUWSESA-N"
"CHEMBL299613";"2-METHOXYESTRADIOL";"2-METHOXYESTRADIOL|2-METHOXYOESTRADIOL|NSC-659853";"Small molecule";"2.0";"302.41";"90";"283";"3.62";"49.69";"3";"2";"0";"1";"N";"0.83";"10.29";"None";"3.59";"3.59";"1";"MOL";"0";"22";"3";"2";"0";"302.1882";"2.16";"NEUTRAL";"C19H26O3";"COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12";"CQOQDQWUFQDJMK-SSTWWWIQSA-N"
"CHEMBL416146";"ETORICOXIB";"ARCOXIA|ETORICOXIB|L-791456|MK-0663";"Small molecule";"4.0";"358.85";"30";"136";"4.18";"59.92";"4";"0";"0";"3";"N";"0.70";"None";"4.96";"2.79";"2.79";"3";"MOL";"0";"24";"4";"0";"0";"358.0543";"-1.31";"NEUTRAL";"C18H15ClN2O2S";"Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1";"MNJVRJDLRVPLFE-UHFFFAOYSA-N"
"CHEMBL1200870";"TIMOLOL MALEATE";"AQUANIL|Blocadren|Istalol|NSC-757351|OPHTAMOLOL|TIMOLOL (AS MALEATE)|TIMOLOL HYDROGEN MALEATE SALT|TIMOLOL MALEATE|TIMOLOL MALEATE, S-ENANTIOMER|TIMOLOLI MALEAS|TIMOPTIC IN OCUDOSE|TIMOPTIC-XE|Timoptic|Timoptic XE|WP-934";"Small molecule";"4.0";"432.50";"21";"26";"0.50";"79.74";"8";"2";"0";"6";"N";"0.79";"None";"9.76";"1.34";"-0.97";"1";"MOL";"0";"21";"7";"2";"0";"316.1569";"-1.47";"BASE";"C17H28N4O7S";"CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1.O=C(O)/C=C\C(=O)O";"WLRMANUAADYWEA-NWASOUNVSA-N"
"CHEMBL1200406";"DIMENHYDRINATE";"ANTEMIN|CHLORANAUTINE|DIMENHYDRINATE|Dramamine|NSC-117855|VERTIGO-VOMEX S";"Small molecule";"4.0";"469.97";"122";"706";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"469.1881";"None";"None";"C24H28ClN5O3";"CN(C)CCOC(c1ccccc1)c1ccccc1.Cn1c(=O)c2[nH]c(Cl)nc2n(C)c1=O";"NFLLKCVHYJRNRH-UHFFFAOYSA-N"
"CHEMBL1408594";"ALVERINE CITRATE";"ALVERINE CITRATE|ANTISPASMIN|AUDMONAL|CALMABEL|GAMATRAN CITRATE|GIELISM|NSC-35459|PHENPROPAMINE CITRATE|PROFENIL CITRATE|PROFENINE|PROPHELAN|PROVERINE|RELAXYL|SPACOLIN|SPASMAVERINE|SPASMONAL|SPASMONAL FTE";"Small molecule";"4.0";"473.57";"30";"61";"4.57";"3.24";"1";"0";"0";"9";"N";"0.65";"None";"10.44";"5.46";"2.55";"2";"MOL";"0";"21";"1";"0";"0";"281.2143";"-0.63";"BASE";"C26H35NO7";"CCN(CCCc1ccccc1)CCCc1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O";"RYHCACJBKCOBTJ-UHFFFAOYSA-N"
"CHEMBL511";"PYRILAMINE";"MEPYRAMINE|NSC-13136|Pyrilamine";"Small molecule";"4.0";"285.39";"168";"885";"2.66";"28.60";"4";"0";"0";"7";"N";"0.78";"None";"8.76";"3.04";"1.66";"2";"MOL";"0";"21";"4";"0";"0";"285.1841";"-1.16";"BASE";"C17H23N3O";"COc1ccc(CN(CCN(C)C)c2ccccn2)cc1";"YECBIJXISLIIDS-UHFFFAOYSA-N"
"CHEMBL74415";"CANNABINOL";"CANNABINOL|NSC-134455";"Small molecule";"3.0";"310.44";"41";"100";"5.73";"29.46";"2";"1";"1";"4";"N";"0.73";"9.32";"None";"6.41";"6.41";"2";"MOL";"0";"23";"2";"1";"1";"310.1933";"1.19";"NEUTRAL";"C21H26O2";"CCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2";"VBGLYOIFKLUMQG-UHFFFAOYSA-N"
"CHEMBL1678";"DONEPEZIL HYDROCHLORIDE";"ADLARITY|ARICEPT EVESS|ARICEPT ODT|Aricept|BNAG|DONEPEZIL HCL|DONEPEZIL HYDROCHLORIDE|E-2020|E2020|NSC-737535|NSC-758882";"Small molecule";"4.0";"415.96";"32";"129";"4.36";"38.77";"4";"0";"0";"6";"N";"0.75";"None";"8.54";"4.21";"3.04";"2";"MOL";"0";"28";"4";"0";"0";"379.2147";"-0.06";"BASE";"C24H30ClNO3";"COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl";"XWAIAVWHZJNZQQ-UHFFFAOYSA-N"
"CHEMBL1201314";"VALGANCICLOVIR";"VALGANCICLOVIR";"Small molecule";"4.0";"354.37";"6";"42";"-1.44";"171.37";"10";"4";"0";"8";"N";"0.41";"10.16";"7.48";"-1.21";"-1.55";"2";"MOL";"0";"25";"11";"6";"2";"354.1652";"0.54";"NEUTRAL";"C14H22N6O5";"CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21";"WPVFJKSGQUFQAP-GKAPJAKFSA-N"
"CHEMBL1009";"LEVODOPA";"BROCADOPA|Bendopa|CVT-301|Dopar|INBRIJA|LEVODOPA|LEVODOPUM|Larodopa|NSC-118381|V-1512";"Small molecule";"4.0";"197.19";"212";"1150";"0.05";"103.78";"4";"4";"0";"3";"N";"0.51";"1.65";"9.06";"-1.79";"-1.80";"1";"MOL";"0";"14";"5";"5";"0";"197.0688";"1.19";"ZWITTERION";"C9H11NO4";"N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O";"WTDRDQBEARUVNC-LURJTMIESA-N"
"CHEMBL690";"PRAVASTATIN SODIUM";"CS-514|DEHYPOTIN PROTECT|ELISOR|EPTASTATIN SODIUM|LIPEMOL|LIPLAT|LIPOSTAT|NSC-759253|PRAVASTATIN SODIUM|Pravachol|SQ-31,000|SQ-31000";"Small molecule";"4.0";"446.52";"28";"63";"2.44";"124.29";"6";"4";"0";"10";"N";"0.40";"4.21";"None";"1.65";"-1.38";"0";"MOL";"0";"30";"7";"4";"0";"424.2461";"2.18";"ACID";"C23H35NaO7";"CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21.[Na+]";"VWBQYTRBTXKKOG-IYNICTALSA-M"
"CHEMBL1200927";"DEXCHLORPHENIRAMINE MALEATE";"CHLORPHENIRAMINE D-FORM MALEATE|CHLORPHENIRAMINE MALEATE, (S)-|D-CHLORPHENIRAMINE MALEATE|DEXCHLORPHENIRAMINE MALEATE|Mylaramine|NSC-759156|Polaramine";"Small molecule";"4.0";"390.87";"46";"97";"3.82";"16.13";"2";"0";"0";"5";"N";"0.82";"None";"9.47";"3.58";"1.52";"2";"MOL";"0";"19";"2";"0";"0";"274.1237";"-1.38";"BASE";"C20H23ClN2O4";"CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O";"DBAKFASWICGISY-DASCVMRKSA-N"
"CHEMBL962";"EPOPROSTENOL SODIUM";"EPOPROSTENOL SODIUM|EPOPROSTENOLSODIUM|Flolan|PROSTACYCLIN SODIUM SALT|SODIUM PROSTACYCLIN|U-53,217A|U-53217A|VELETRI";"Small molecule";"4.0";"374.45";"9";"27";"3.41";"86.99";"4";"3";"0";"10";"N";"0.41";"4.43";"None";"2.42";"-0.45";"0";"MOL";"0";"25";"5";"3";"0";"352.2250";"1.91";"ACID";"C20H31NaO5";"CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)[O-])O[C@H]2C[C@H]1O.[Na+]";"LMHIPJMTZHDKEW-XQYLJSSYSA-M"
"CHEMBL396416";"CARBOCYSTEINE";"AHR-3053|CARBOCISTEIN|CARBOCISTEINE|CARBOCIT|CARBOCYSTEINE|CARBOCYSTEINE DL-FORM|CARBOCYSTEINE, DL-|DL-3-(CARBOXYMETHYLTHIO)ALANINE|L-CARBOCISTEINE|L-CARBOCYSTEINE|LISOMUCIL|LJ 206|LJ-206|Loviscol|METHISTA|MUCICLAR|MUCOCIS|MUCODYNE|MUCODYNE FTE|MUCOLASE|MUCOLEX|MUCOPRONT|Mucofan|NSC-14156|NSC-68427|PECTOX|PULMOCLASE|R05CB03|REOMUCIL|RHINATHIOL|SIROXYL|TRANSBRONCHIN";"Small molecule";"4.0";"179.20";"10";"32";"-0.78";"100.62";"4";"3";"0";"5";"N";"0.51";"1.84";"9.14";"-3.30";"-6.37";"0";"MOL";"0";"11";"5";"4";"0";"179.0252";"0.31";"ZWITTERION";"C5H9NO4S";"N[C@@H](CSCC(=O)O)C(=O)O";"GBFLZEXEOZUWRN-VKHMYHEASA-N"
"CHEMBL1201015";"ALUMINUM ACETATE";"ACETIC ACID, ALUMINUM SALT|ACETIC ACID, ALUMINUM SALT (3:1)|ALUMINIUM ACETATE|ALUMINUM ACETATE|BURO-SOL|Buro-Sol Concentrate|Domeboro";"Small molecule";"4.0";"204.11";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"204.0215";"None";"None";"C6H9AlO6";"CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Al+3]";"WCOATMADISNSBV-UHFFFAOYSA-K"
"CHEMBL1295";"BUTOCONAZOLE";"BUTOCONAZOLE|Butoconazole|GYNOFORT|Gynazole-1|NSC-758658";"Small molecule";"4.0";"411.79";"8";"44";"6.64";"17.82";"3";"0";"1";"7";"N";"0.41";"None";"6.51";"6.55";"6.51";"3";"MOL";"0";"25";"2";"0";"1";"410.0178";"-1.15";"NEUTRAL";"C19H17Cl3N2S";"Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1";"SWLMUYACZKCSHZ-UHFFFAOYSA-N"
"CHEMBL187709";"TRIPARANOL";"NSC-65345|TRIPARANOL|Triparanol";"Small molecule";"4.0";"438.01";"23";"76";"5.85";"32.70";"3";"1";"1";"10";"N";"0.43";"13.31";"9.32";"6.48";"4.57";"3";"MOL";"0";"31";"3";"1";"1";"437.2122";"-0.91";"BASE";"C27H32ClNO2";"CCN(CC)CCOc1ccc(C(O)(Cc2ccc(Cl)cc2)c2ccc(C)cc2)cc1";"SYHDSBBKRLVLFF-UHFFFAOYSA-N"
"CHEMBL1194";"PRILOCAINE";"ASTRA-1512|ASTRA-1515|Citanest|NSC-40027|PRILOCAINE|PROPITOCAINE";"Small molecule";"4.0";"220.32";"117";"304";"2.32";"41.13";"2";"2";"0";"5";"N";"0.80";"13.51";"8.82";"2.68";"1.25";"1";"MOL";"0";"16";"3";"2";"0";"220.1576";"-1.49";"BASE";"C13H20N2O";"CCCNC(C)C(=O)Nc1ccccc1C";"MVFGUOIZUNYYSO-UHFFFAOYSA-N"
"CHEMBL672";"FENOFIBRATE";"ANTARA (MICRONIZED)|Antara|FENOFIBRATE|FENOFIBRATE (MICRONIZED)|FENOFIBRATE DELAYED RELEASE|FENOFIBRATE MICRONIZED|FENOGAL|FENOGLIDE|LIPANTIL|LIPANTIL MICRO 200|LIPANTIL MICRO 267|LIPANTIL MICRO 67|LIPIDIL|Lipofen|NSC-281319|SUPRALIP 160|TRICOR (MICRONIZED)|Tricor|Triglide";"Small molecule";"4.0";"360.84";"201";"4411";"4.68";"52.60";"4";"0";"0";"6";"N";"0.55";"None";"None";"5.28";"5.28";"2";"MOL";"0";"25";"4";"0";"0";"360.1128";"-0.58";"NEUTRAL";"C20H21ClO4";"CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1";"YMTINGFKWWXKFG-UHFFFAOYSA-N"
"CHEMBL301742";"ARBACLOFEN";"(R)-BACLOFEN|ARBACLOFEN|BACLOFEN (R)-FORM|BACLOFEN, (R)-|BACLOFEN, R(-)-|BACLOFEN, R-|D-BACLOFEN|R-(-)-BACLOFEN|STX-209|STX209";"Small molecule";"3.0";"213.66";"19";"41";"1.86";"63.32";"2";"2";"0";"4";"N";"0.80";"3.89";"9.79";"-0.78";"-0.78";"1";"MOL";"0";"14";"3";"3";"0";"213.0557";"0.05";"ZWITTERION";"C10H12ClNO2";"NC[C@H](CC(=O)O)c1ccc(Cl)cc1";"KPYSYYIEGFHWSV-QMMMGPOBSA-N"
"CHEMBL1200868";"PHENYL AMINOSALICYLATE";"FENAMISAL|NSC-40144|PHENYL AMINOSALICYLATE|Pheny-Pas-Tebamin";"Small molecule";"4.0";"229.24";"14";"23";"2.19";"72.55";"4";"2";"0";"2";"N";"0.47";"9.87";"2.32";"3.15";"3.15";"2";"MOL";"0";"17";"4";"3";"0";"229.0739";"-0.25";"NEUTRAL";"C13H11NO3";"Nc1ccc(C(=O)Oc2ccccc2)c(O)c1";"DNVVZWSVACQWJE-UHFFFAOYSA-N"
"CHEMBL684";"DIETHYLCARBAMAZINE";"CAMIN|DIETHYLCARBAMAZINE|Diethylcarbamazine|Hetrazan";"Small molecule";"4.0";"199.30";"24";"95";"0.70";"26.79";"2";"0";"0";"2";"Y";"0.65";"None";"6.90";"0.09";"-0.03";"0";"MOL";"0";"14";"4";"0";"0";"199.1685";"-1.64";"NEUTRAL";"C10H21N3O";"CCN(CC)C(=O)N1CCN(C)CC1";"RCKMWOKWVGPNJF-UHFFFAOYSA-N"
"CHEMBL1076347";"TRICLOCARBAN";"3,4,4'-TRICHLOROCARBANILIDE|NSC-72005|TCC|TCC Soap|TRICLOCARBAN";"Small molecule";"4.0";"315.59";"58";"185";"5.29";"41.13";"1";"2";"1";"2";"N";"0.78";"11.42";"None";"4.93";"4.93";"2";"MOL";"0";"19";"3";"2";"1";"313.9780";"-1.76";"NEUTRAL";"C13H9Cl3N2O";"O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1";"ICUTUKXCWQYESQ-UHFFFAOYSA-N"
"CHEMBL815";"DINOPROST";"DINOPROST|Dinoprost|PGF2A|PGF2ALPHA|PROSMON|PROSTAGLANDIN F2-ALPHA|PROSTAGLANDIN F2.ALPHA.|PROSTAGLANDIN F2ALPHA|U-14,583|U-14583";"Small molecule";"4.0";"354.49";"77";"174";"3.04";"97.99";"4";"4";"0";"12";"N";"0.32";"4.36";"None";"2.61";"-0.31";"0";"MOL";"0";"25";"5";"4";"0";"354.2406";"1.94";"ACID";"C20H34O5";"CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O";"PXGPLTODNUVGFL-YNNPMVKQSA-N"
"CHEMBL1372";"OXIGLUTATIONE";"GLUTATHIONE DISULFIDE|OXIGLUTATIONE|Oxiglutatione";"Small molecule";"4.0";"612.64";"119";"294";"-3.88";"317.64";"12";"10";"3";"21";"N";"0.04";"1.44";"9.61";"-10.11";"-16.60";"0";"MOL";"0";"40";"18";"12";"3";"612.1520";"0.30";"ZWITTERION";"C20H32N6O12S2";"N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O";"YPZRWBKMTBYPTK-BJDJZHNGSA-N"
"CHEMBL146095";"GLAFENINE";"GLAFENIN|GLAFENINE|GLAPHENINE|GLYCERYLAMINOPHENAQUINE|NSC-757808|R 1707|R-1707";"Small molecule";"4.0";"372.81";"31";"73";"3.14";"91.68";"6";"3";"0";"6";"N";"0.58";"13.62";"6.41";"4.16";"4.12";"3";"MOL";"0";"26";"6";"3";"0";"372.0877";"-0.52";"NEUTRAL";"C19H17ClN2O4";"O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12";"GWOFUCIGLDBNKM-UHFFFAOYSA-N"
"CHEMBL1946170";"REGORAFENIB";"BAY 73-4506|BAY 73-4506 monohydrate|BAY-73-4506|BAY-734506|REGORAFENIB|REGORAFENIB ANHYDROUS|REGORAFENIB HYDRATE|REGORAFENIB MONOHYDRATE|Stivarga";"Small molecule";"4.0";"482.82";"343";"580";"5.69";"92.35";"4";"3";"1";"5";"N";"0.41";"10.52";"3.02";"4.49";"4.49";"3";"MOL";"0";"33";"7";"3";"1";"482.0769";"-1.82";"NEUTRAL";"C21H15ClF4N4O3";"CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1";"FNHKPVJBJVTLMP-UHFFFAOYSA-N"
"CHEMBL1200636";"CYCLOBENZAPRINE HYDROCHLORIDE";"Amrix|CYCLOBENZAPRINE HCL|CYCLOBENZAPRINE HYDROCHLORIDE|Flexeril|MK-130|MK-130 HYDROCHLORIDE|MK-130 [AS THE BASE]|NSC-169900|NSC-173379|NSC-78206";"Small molecule";"4.0";"311.86";"81";"132";"4.55";"3.24";"1";"0";"0";"3";"N";"0.68";"None";"9.76";"4.61";"2.28";"2";"MOL";"0";"21";"1";"0";"0";"275.1674";"0.07";"BASE";"C20H22ClN";"CN(C)CCC=C1c2ccccc2C=Cc2ccccc21.Cl";"VXEAYBOGHINOKW-UHFFFAOYSA-N"
"CHEMBL507361";"MIRDAMETINIB";"MIRDAMETINIB|PD 0325901|PD 03525901|PD 901|PD-0325901";"Small molecule";"2.0";"482.20";"903";"1091";"2.47";"90.82";"5";"4";"0";"7";"N";"0.36";"11.97";"None";"3.98";"3.98";"2";"MOL";"0";"26";"6";"4";"0";"481.9950";"-1.20";"NEUTRAL";"C16H14F3IN2O4";"O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F";"SUDAHWBOROXANE-SECBINFHSA-N"
"CHEMBL64";"ISONIAZID";"ARMAZID|ARMAZIDE|ATCOTIBINE|CEDIN|COTINAZIN|DIANICOTYL|DOW-ISONIAZID|ERALON|ERTUBAN|HIDRASONIL|HYDRAZID|HYZYD|IPCAZIDE|ISCOTIN|ISIDRINA|ISOBICINA|ISONIAZID|ISONIAZIDUM|ISONICOTAN|ISONICOTINYLHYDRAZINE|Isoniazid|LANIAZID|MYBASAN|NEUMANDIN|NICOTIBINE|NSC-9659|Nydrazid|RIMIFON|STANOZIDE|TEEBACONIN|TISIODRAZIDA";"Small molecule";"4.0";"137.14";"275";"6329";"-0.31";"68.01";"3";"2";"0";"1";"N";"0.32";"13.61";"3.35";"-0.69";"-0.69";"1";"MOL";"0";"10";"4";"3";"0";"137.0589";"-1.62";"NEUTRAL";"C6H7N3O";"NNC(=O)c1ccncc1";"QRXWMOHMRWLFEY-UHFFFAOYSA-N"
"CHEMBL537";"HYDROQUINONE";"Black and White Bleaching Cream|CHEBI:17594|CHEMBL537|Eldopaque Forte|Eldoquin Forte|HYDROQUINONE|Hydroquinone|NCI-C55834|NSC-9247|Solaquin Forte";"Small molecule";"4.0";"110.11";"116";"678";"1.10";"40.46";"2";"2";"0";"0";"Y";"0.49";"9.68";"None";"1.37";"1.36";"1";"MOL";"0";"8";"2";"2";"0";"110.0368";"0.59";"NEUTRAL";"C6H6O2";"Oc1ccc(O)cc1";"QIGBRXMKCJKVMJ-UHFFFAOYSA-N"
"CHEMBL852";"MELPHALAN";"ALANINE NITROGEN MUSTARD|ALKERAN|Aikeran|CB 3025|CB-3025|L-PAM|L-PHENYLALANINE MUSTARD|L-SARCOLYSIN|MELFALAN|MELPHALAN|NCI-C04853|NSC-241286|NSC-8806|PHENYLALANINE MUSTARD|SARCOLYCIN, L-|SK 15673|SK-15673";"Small molecule";"4.0";"305.21";"249";"1169";"1.93";"66.56";"3";"2";"0";"8";"N";"0.72";"1.29";"9.51";"0.25";"0.25";"1";"MOL";"0";"19";"4";"3";"0";"304.0745";"-0.07";"ZWITTERION";"C13H18Cl2N2O2";"N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O";"SGDBTWWWUNNDEQ-LBPRGKRZSA-N"
"CHEMBL385517";"SAXAGLIPTIN";"BMS-477118|BMS-477118-11|SAXAGLIPTIN";"Small molecule";"4.0";"315.42";"28";"121";"1.16";"90.35";"4";"2";"0";"2";"N";"0.80";"None";"7.90";"-0.08";"-0.70";"0";"MOL";"0";"23";"5";"3";"0";"315.1947";"0.17";"NEUTRAL";"C18H25N3O2";"N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2";"QGJUIPDUBHWZPV-SGTAVMJGSA-N"
"CHEMBL12198";"ALANINE";"(2S)-2-AMINOPROPANOIC ACID|ALANINE|E639|L-2-AMINOPROPANOIC ACID|L-ALANINE|NSC-206315";"Small molecule";"3.0";"89.09";"20";"48";"-0.58";"63.32";"2";"2";"0";"1";"N";"0.45";"2.47";"9.48";"-2.84";"-2.84";"0";"MOL";"0";"6";"3";"3";"0";"89.0477";"0.38";"ZWITTERION";"C3H7NO2";"CC(N)C(=O)O";"QNAYBMKLOCPYGJ-UHFFFAOYSA-N"
"CHEMBL94081";"ALCLOFENAC";"ALCLOFENAC|Mervan|W 7320";"Small molecule";"4.0";"226.66";"7";"15";"2.53";"46.53";"2";"1";"0";"5";"N";"0.79";"3.71";"None";"2.79";"-0.51";"1";"MOL";"0";"15";"3";"1";"0";"226.0397";"-0.59";"ACID";"C11H11ClO3";"C=CCOc1ccc(CC(=O)O)cc1Cl";"ARHWPKZXBHOEEE-UHFFFAOYSA-N"
"CHEMBL1449";"TICARCILLIN";"TICARCILLIN|Ticarcillin";"Small molecule";"4.0";"384.44";"65";"878";"0.55";"124.01";"6";"3";"0";"5";"N";"0.50";"3.09";"None";"0.60";"-5.97";"1";"MOL";"0";"25";"8";"3";"0";"384.0450";"0.13";"ACID";"C15H16N2O6S2";"CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O";"OHKOGUYZJXTSFX-KZFFXBSXSA-N"
"CHEMBL1201171";"PRAMOXINE HYDROCHLORIDE";"NSC-25573|PRAMOCAINE HYDROCHLORIDE|PRAMOXINE HCL|PRAMOXINE HYDROCHLORIDE|Tronolane|Tronothane";"Small molecule";"4.0";"329.87";"19";"30";"2.97";"30.93";"4";"0";"0";"9";"N";"0.66";"None";"7.06";"2.84";"2.68";"1";"MOL";"0";"21";"4";"0";"0";"293.1991";"-1.11";"NEUTRAL";"C17H28ClNO3";"CCCCOc1ccc(OCCCN2CCOCC2)cc1.Cl";"SYCBXBCPLUFJID-UHFFFAOYSA-N"
"CHEMBL24";"ATENOLOL";"ANTIPRESSAN|ATENAMIN|ATENIX-100|ATENIX-25|ATENIX-50|ATENOLOL|ATENOLOLUM|BETACARD|C07AB03|COROTENOL|DURAATENOLOL|Esatenolol|ICI 66,082|ICI 66082|ICI-66082|Ibinolo|JUVENTAL|KENTOL|MYOCORD|NOVATEN|NSC-757832|PRENORMINE|TENORMIN 25|TENORMIN L.S.|TOTAMOL|Tenormin|UROSIN|Unibloc|VASATEN";"Small molecule";"4.0";"266.34";"184";"941";"0.45";"84.58";"4";"3";"0";"8";"N";"0.64";"None";"9.67";"0.43";"-1.80";"1";"MOL";"0";"19";"5";"4";"0";"266.1630";"-0.62";"BASE";"C14H22N2O3";"CC(C)NCC(O)COc1ccc(CC(N)=O)cc1";"METKIMKYRPQLGS-UHFFFAOYSA-N"
"CHEMBL1177";"PEMOLINE";"AZOKSODON|AZOXODON|AZOXODONE|CENTRAMIN|Cylert|DANTROMIN|DELTAMIN|DELTAMINE|FENOXAZOL|HYTON|HYTON ASA|KETHAMED|LA-956|NITAN|NSC-169499|NSC-25159|OKODON|PEMOLIN|PEMOLINE|PHENIMINOOXAZOLIDINONE|PHENOXAZOLE|PHENYLISOHYDANTOIN|PHENYLPSEUDOHYDANTOIN|PIOXOL|PONDEX|RONYL|SIGMADYN|SISTRA|STIMUL|STIMULOL|TRADON|TRADONE|VOLITAL|YH-1";"Small molecule";"4.0";"176.18";"124";"2206";"0.60";"64.68";"3";"1";"0";"1";"N";"0.68";"None";"None";"0.80";"0.80";"1";"MOL";"0";"13";"4";"2";"0";"176.0586";"0.12";"NEUTRAL";"C9H8N2O2";"NC1=NC(=O)C(c2ccccc2)O1";"NRNCYVBFPDDJNE-UHFFFAOYSA-N"
"CHEMBL117287";"PRUCALOPRIDE";"PRUCALOPRIDE|R-093877|R093877|RESOLOR";"Small molecule";"4.0";"367.88";"36";"1075";"2.09";"76.82";"5";"2";"0";"6";"N";"0.59";"None";"8.98";"0.74";"-0.84";"1";"MOL";"0";"25";"6";"3";"0";"367.1663";"-1.22";"BASE";"C18H26ClN3O3";"COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1";"ZPMNHBXQOOVQJL-UHFFFAOYSA-N"
"CHEMBL221959";"TOFACITINIB";"550|CP 690550|CP- 690 550|CP-690|CP-690 FREE BASE|CP-690,550|CP-690,550 FREE BASE|CP-690-550|CP-690550|CP-690550 FREE BASE|CP690,550|CP690550|TASOCITINIB|TOFACITINIB";"Small molecule";"4.0";"312.38";"524";"1749";"1.54";"88.91";"5";"1";"0";"3";"N";"0.93";"9.15";"6.44";"1.24";"1.19";"2";"MOL";"0";"23";"7";"1";"0";"312.1699";"-1.14";"NEUTRAL";"C16H20N6O";"C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12";"UJLAWZDWDVHWOW-YPMHNXCESA-N"
"CHEMBL1349";"VALACYCLOVIR";"VALACICLOVIR|VALACV|VALACYCLOVIR|VALTREX|Valacyclovir|ZELITREX";"Small molecule";"4.0";"324.34";"139";"807";"-0.80";"151.14";"9";"3";"0";"7";"N";"0.44";"11.99";"7.48";"-0.06";"-0.40";"2";"MOL";"0";"23";"10";"5";"0";"324.1546";"-0.28";"NEUTRAL";"C13H20N6O4";"CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21";"HDOVUKNUBWVHOX-QMMMGPOBSA-N"
"CHEMBL1578";"ANISOTROPINE METHYLBROMIDE";"ANISOTROPINE METHYLBROMIDE|METHYLOCTATROPINE BROMIDE|OCTATROPINE METHYLBROMIDE|OCTATROPONE BROMIDE|OCTOTROPINE METHYLBROMIDE|VALPIN 50|Valpin";"Small molecule";"4.0";"362.35";"23";"32";"3.52";"26.30";"2";"0";"0";"6";"N";"0.55";"None";"None";"-0.67";"-0.67";"0";"MOL";"0";"20";"3";"0";"0";"282.2428";"0.71";"None";"C17H32BrNO2";"CCCC(CCC)C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C.[Br-]";"QSFKGMJOKUZAJM-CNKDKAJDSA-M"
"CHEMBL1726";"NISOLDIPINE";"BAY K 5552|BAY-K-5552|BAYMYCARD|GEOMATRIX 16E|NISOLDIPIN|NISOLDIPINE|NISOLDIPINE (STN)|NSC-759106|SYSCOR MR 10|SYSCOR MR 20|SYSCOR MR 30|Sular";"Small molecule";"4.0";"388.42";"149";"864";"3.20";"107.77";"7";"1";"0";"6";"N";"0.45";"None";"None";"3.06";"3.06";"1";"MOL";"0";"28";"8";"1";"0";"388.1634";"-0.75";"NEUTRAL";"C20H24N2O6";"COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]";"VKQFCGNPDRICFG-UHFFFAOYSA-N"
"CHEMBL1700";"SOTALOL HYDROCHLORIDE";"BETA-CARDONE|BETAPACE AF|Betapace|DAROB|DL-MJ-1999|MJ 1999|MJ-1999|NSC-337251|NSC-760358|SOTACOR|SOTALEX|SOTALOL HCL|SOTALOL HYDROCHLORIDE|SOTYLIZE|Sorine";"Small molecule";"4.0";"308.83";"25";"95";"1.09";"78.43";"4";"3";"0";"6";"N";"0.72";"10.07";"9.43";"-0.40";"-2.12";"1";"MOL";"0";"18";"5";"3";"0";"272.1195";"-0.90";"BASE";"C12H21ClN2O3S";"CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1.Cl";"VIDRYROWYFWGSY-UHFFFAOYSA-N"
"CHEMBL1466";"DICUMAROL";"BISHYDROXYCOUMARIN|DICOUMAROL|DICOUMAROLUM|DICUMAROL|NSC-17860|NSC-221570|NSC-41834";"Small molecule";"4.0";"336.30";"144";"847";"2.90";"100.88";"6";"2";"0";"2";"N";"0.55";"4.85";"None";"1.94";"-2.22";"4";"MOL";"0";"25";"6";"2";"0";"336.0634";"0.33";"ACID";"C19H12O6";"O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O";"DOBMPNYZJYQDGZ-UHFFFAOYSA-N"
"CHEMBL447";"SECOBARBITAL";"(RS)-SECOBARBITAL|EVRONAL|HYPOTROL|IMMENOX|MEBALLYMAL|QUINALBARBITAL|SECOBARBITAL|SECOBARBITAL CII|SECOBARBITAL SODIUM FREE ACID|SECOBARBITONE|SOMATARAX|Secobarbital|Seconal";"Small molecule";"4.0";"238.29";"116";"705";"1.35";"75.27";"3";"2";"0";"5";"N";"0.56";"7.48";"None";"2.03";"1.77";"0";"MOL";"0";"17";"5";"2";"0";"238.1317";"0.55";"NEUTRAL";"C12H18N2O3";"C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O";"KQPKPCNLIDLUMF-UHFFFAOYSA-N"
"CHEMBL443";"SULFAMETHOXAZOLE";"ACETYLSULFAMETHOXAZOLE|Acetylsulfamethoxazole|GANTANOL-DS|Gantanol|NSC-147832|RO 4-2130|RO-4-2130|STX-608|SULFAMETHOXAZOLE|SULFAMETHOXAZOLE SODIUM|SULFAMETHOXAZOLUM|SULPHAMETHOXAZOLE|Sinomin|Suphamethoxazole|UROBAK";"Small molecule";"4.0";"253.28";"189";"1207";"1.37";"98.22";"5";"2";"0";"3";"N";"0.80";"6.16";"1.97";"0.79";"0.00";"2";"MOL";"0";"17";"6";"3";"0";"253.0521";"-2.12";"ACID";"C10H11N3O3S";"Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1";"JLKIGFTWXXRPMT-UHFFFAOYSA-N"
"CHEMBL80830";"BUCILLAMINE";"BUCILANT|BUCILLAMINE";"Small molecule";"3.0";"223.32";"5";"25";"0.19";"66.40";"4";"4";"0";"4";"N";"0.51";"3.97";"None";"0.52";"-2.67";"0";"MOL";"0";"13";"4";"2";"0";"223.0337";"0.19";"ACID";"C7H13NO3S2";"CC(C)(S)C(=O)N[C@@H](CS)C(=O)O";"VUAFHZCUKUDDBC-BYPYZUCNSA-N"
"CHEMBL576982";"QUIZARTINIB";"AC-010220|AC-220|AC010220|AC220|ASP-2689|QUIZARTINIB|Quizartinib";"Small molecule";"3.0";"560.68";"526";"2540";"5.86";"106.16";"9";"2";"2";"7";"N";"0.26";"8.28";"6.61";"4.99";"5.05";"5";"MOL";"0";"40";"10";"2";"2";"560.2206";"-2.19";"NEUTRAL";"C29H32N6O4S";"CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1";"CVWXJKQAOSCOAB-UHFFFAOYSA-N"
"CHEMBL1644";"CEFADROXIL";"ANHYDROUS CEFADROXIL|BAXAN|BL-S578|CEFADROXIL|CEFADROXIL (AS MONOHYDRATE)|CEFADROXIL ANHYDROUS|CEFADROXIL HYDRATE|CEFADROXIL MONOHYDRATE|CEFADROXIL/CEFADROXIL HEMIHYDRATE|Cefadrops|Cefadroxil|Cefadroxil/cefadroxil hemihydrate|Cefatabs|DURACEF|Duricef|MJF 11567-3|MJF-11567-3|NSC-756664|Ultracef";"Small molecule";"4.0";"363.39";"39";"190";"0.15";"132.96";"6";"4";"0";"4";"N";"0.56";"3.25";"7.22";"-2.45";"-2.81";"1";"MOL";"0";"25";"8";"5";"0";"363.0889";"0.48";"ACID";"C16H17N3O5S";"CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1";"BOEGTKLJZSQCCD-UEKVPHQBSA-N"
"CHEMBL3184143";"GUANADREL SULFATE";"CL-1388R|GUANADREL SULFATE|GUANADREL SULPHATE|Hylorel|NSC-760062|U-28,288D|U-28288D";"Small molecule";"4.0";"524.64";"1";"1";"0.55";"80.36";"3";"3";"0";"2";"N";"0.46";"None";"12.02";"0.68";"-1.74";"0";"MOL";"0";"15";"5";"4";"0";"213.1477";"0.39";"BASE";"C20H40N6O8S";"N=C(N)NCC1COC2(CCCCC2)O1.N=C(N)NCC1COC2(CCCCC2)O1.O=S(=O)(O)O";"RTEVGQJRTFFMLL-UHFFFAOYSA-N"
"CHEMBL70663";"DAPIVIRINE";"AIDS-105293|DAPIVIRINE|GEL-02|R-147681|TMC-120";"Small molecule";"3.0";"329.41";"17";"325";"4.76";"73.63";"5";"2";"0";"4";"N";"0.72";"11.43";"4.45";"5.60";"5.60";"3";"MOL";"0";"25";"5";"2";"0";"329.1640";"-1.57";"NEUTRAL";"C20H19N5";"Cc1cc(C)c(Nc2ccnc(Nc3ccc(C#N)cc3)n2)c(C)c1";"ILAYIAGXTHKHNT-UHFFFAOYSA-N"
"CHEMBL1447476";"BITHIONOLATE SODIUM";"BITHIONOL SODIUM SALT|BITHIONOLATE SODIUM|SODIUM BITHIONOLATE|SODIUM BITIONOLATE|VANCIDE BN";"Small molecule";"4.0";"400.02";"24";"33";"5.86";"40.46";"3";"2";"1";"2";"N";"0.71";"4.89";"None";"5.97";"3.98";"2";"MOL";"0";"19";"2";"2";"1";"353.8843";"-0.45";"ACID";"C12H4Cl4Na2O2S";"[Na+].[Na+].[O-]c1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1[O-]";"FNYZFZRGBBCWBI-UHFFFAOYSA-L"
"CHEMBL2218861";"QUINAGOLIDE";"QUINAGOLIDE";"Small molecule";"2.0";"395.57";"1";"1";"2.14";"72.88";"4";"2";"0";"7";"N";"0.74";"10.20";"8.22";"2.50";"1.61";"1";"MOL";"0";"27";"6";"2";"0";"395.2243";"-0.25";"NEUTRAL";"C20H33N3O3S";"CCCN1CC(NS(=O)(=O)N(CC)CC)CC2Cc3c(O)cccc3CC21";"GDFGTRDCCWFXTG-UHFFFAOYSA-N"
"CHEMBL4297310";"DORDAVIPRONE";"DORDAVIPRONE|NSC-350625|ONC 201|ONC-201|ONC201|TIC-10|TIC10";"Small molecule";"3.0";"386.50";"38";"89";"3.17";"39.15";"4";"0";"0";"4";"N";"0.81";"None";"8.13";"3.05";"2.24";"2";"MOL";"0";"29";"5";"0";"0";"386.2107";"-0.93";"NEUTRAL";"C24H26N4O";"Cc1ccccc1CN1C(=O)C2=C(CCN(Cc3ccccc3)C2)N2CCN=C12";"VLULRUCCHYVXOH-UHFFFAOYSA-N"
"CHEMBL374731";"TELBIVUDINE";"2'-DEOXY-L-THYMIDINE|LDT-600|LDT600|NV-02B|SEBIVO|TELBIVUDINE|Tyzeka";"Small molecule";"4.0";"242.23";"20";"134";"-1.51";"104.55";"6";"3";"0";"2";"N";"0.58";"9.96";"None";"-1.12";"-1.12";"1";"MOL";"0";"17";"7";"3";"0";"242.0903";"1.04";"NEUTRAL";"C10H14N2O5";"Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O";"IQFYYKKMVGJFEH-CSMHCCOUSA-N"
"CHEMBL2146088";"QUININE DIHYDROCHLORIDE";"ACID QUININE HYDROCHLORIDE|NEUTRAL QUININE HYDROCHLORIDE|QUININE BIMURIATE|QUININE DIHYDROCHLORIDE|QUININI DIHYDROCHLORIDUM";"Small molecule";"4.0";"397.35";"";"";"3.17";"45.59";"4";"1";"0";"4";"N";"0.88";"13.89";"9.05";"2.51";"0.86";"2";"MOL";"0";"24";"4";"1";"0";"324.1838";"0.83";"BASE";"C20H26Cl2N2O2";"C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.Cl.Cl";"NNKXWRRDHYTHFP-HZQSTTLBSA-N"
"CHEMBL282724";"SITAXENTAN";"IPI-1040|SITAXENTAN|SITAXSENTAN|TBC-11251";"Small molecule";"4.0";"454.91";"20";"82";"3.96";"107.73";"8";"1";"0";"6";"N";"0.56";"6.89";"0.75";"3.09";"2.60";"3";"MOL";"0";"29";"8";"1";"0";"454.0060";"-1.45";"NEUTRAL";"C18H15ClN2O6S2";"Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2";"PHWXUGHIIBDVKD-UHFFFAOYSA-N"
"CHEMBL639";"AZELASTINE";"AZELASTINE|Azelastine|NSC-758971";"Small molecule";"4.0";"381.91";"35";"129";"4.30";"38.13";"4";"0";"0";"3";"N";"0.68";"None";"8.88";"4.04";"2.55";"3";"MOL";"0";"27";"4";"0";"0";"381.1608";"-1.06";"BASE";"C22H24ClN3O";"CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1";"MBUVEWMHONZEQD-UHFFFAOYSA-N"
"CHEMBL2106915";"METHOPHOLINE";"ARC I-K-1|ARC-I-K-1|METHOPHOLINE|METOFOLINE|METOPHOLINE|NIH 7672|NIH-7672|NSC-169889|RO 4-1778/1|VERSIDYNE";"Small molecule";"4.0";"345.87";"1";"2";"4.52";"21.70";"3";"0";"0";"5";"N";"0.79";"None";"8.32";"4.76";"3.79";"2";"MOL";"0";"24";"3";"0";"0";"345.1496";"0.30";"NEUTRAL";"C20H24ClNO2";"COc1cc2c(cc1OC)C(CCc1ccc(Cl)cc1)N(C)CC2";"YBCPYHQFUMNOJG-UHFFFAOYSA-N"
"CHEMBL3707330";"ROLAPITANT HYDROCHLORIDE";"ROLAPITANT HCL H20|ROLAPITANT HYDROCHLORIDE|ROLAPITANT HYDROCHLORIDE MONOHYDRATE|SCH-619734|SCH619734|VARUBI";"Small molecule";"4.0";"554.96";"";"";"5.73";"50.36";"3";"2";"2";"5";"N";"0.52";"None";"8.30";"5.00";"4.05";"2";"MOL";"0";"35";"4";"2";"2";"500.1898";"-0.10";"NEUTRAL";"C25H29ClF6N2O3";"C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl.O";"GZQWMYVDLCUBQX-WVZIYJGPSA-N"
"CHEMBL2107349";"LECOZOTAN HYDROCHLORIDE";"LECOZOTAN HCL|LECOZOTAN HYDROCHLORIDE|Lecozotan hydrochloride|SRA-333";"Small molecule";"3.0";"520.03";"";"";"3.58";"81.93";"7";"0";"0";"6";"N";"0.53";"None";"6.75";"3.85";"3.76";"3";"MOL";"0";"36";"8";"0";"0";"483.2270";"-1.58";"NEUTRAL";"C28H30ClN5O3";"C[C@H](CN(C(=O)c1ccc(C#N)cc1)c1ccccn1)N1CCN(c2cccc3c2OCCO3)CC1.Cl";"GXYZREDEYDFJPT-ZMBIFBSDSA-N"
"CHEMBL1346";"DARIFENACIN";"DARIFENACIN|DARIFENACIN EXTENDED RELEASE|Darifenacin|Enablex|UK-88525";"Small molecule";"4.0";"426.56";"35";"121";"3.96";"55.56";"3";"1";"0";"7";"N";"0.62";"None";"10.11";"4.54";"1.90";"3";"MOL";"0";"32";"4";"2";"0";"426.2307";"-0.56";"BASE";"C28H30N2O2";"NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1";"HXGBXQDTNZMWGS-RUZDIDTESA-N"
"CHEMBL4297508";"DORZAGLIATIN";"DORZAGLIATIN|HMS-5552|HMS5552|RO-5305552|RO5305552|SINOGLIATIN";"Small molecule";"3.0";"462.93";"";"";"2.05";"116.92";"7";"3";"0";"10";"N";"0.50";"8.71";"1.06";"1.97";"1.95";"2";"MOL";"0";"32";"9";"3";"0";"462.1670";"-0.86";"NEUTRAL";"C22H27ClN4O5";"CC(C)C[C@@H](C(=O)Nc1ccn(C[C@@H](O)CO)n1)N1CC(Oc2ccccc2Cl)=CC1=O";"HMUMWSORCUWQJO-QAPCUYQASA-N"
"CHEMBL46423";"NEVANIMIBE";"NEVANIMIBE|PD 132301|PD-132301";"Small molecule";"2.0";"421.63";"5";"16";"6.63";"44.37";"2";"2";"1";"7";"N";"0.53";"13.67";"4.89";"6.88";"6.88";"2";"MOL";"0";"31";"4";"2";"1";"421.3093";"-0.95";"NEUTRAL";"C27H39N3O";"CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(N(C)C)cc2)CCCC1";"PKKNCEXEVUFFFI-UHFFFAOYSA-N"
"CHEMBL2103878";"ODELEPRAN";"LY-2196044|LY2196044|ODELEPRAN|ONDELOPRAN|Odelepran|Ondelopran";"Small molecule";"2.0";"373.43";"";"";"3.02";"86.47";"5";"2";"0";"8";"N";"0.69";"13.46";"9.27";"2.19";"0.33";"2";"MOL";"0";"27";"6";"3";"0";"373.1802";"-1.54";"BASE";"C20H24FN3O3";"NC(=O)c1ccc(Oc2ccc(CNCCC3CCOCC3)cc2F)nc1";"QWNDOCKIKKQJNN-UHFFFAOYSA-N"
"CHEMBL2104445";"TRITOQUALINE";"HYPOSTAMIN|HYPOSTAMINE|INHIBOSTAMIN|L-554|LIVALFA|MCI-5011|TRITOCALINE|TRITOQUALINE";"Small molecule";"4.0";"500.55";"2";"50";"3.64";"110.94";"10";"1";"1";"8";"N";"0.43";"13.64";"7.06";"3.31";"3.15";"2";"MOL";"0";"36";"10";"2";"1";"500.2159";"0.84";"NEUTRAL";"C26H32N2O8";"CCOc1c(N)c2c(c(OCC)c1OCC)C(C1c3c(cc4c(c3OC)OCO4)CCN1C)OC2=O";"IRGJVQIJENCTQF-UHFFFAOYSA-N"
"CHEMBL312443";"GABOXADOL";"GABOXADOL|Gaboxadol|LU 02-030|LU-02-030|LU-02030|MK-0928|NSC-759585";"Small molecule";"3.0";"140.14";"27";"60";"0.03";"58.29";"4";"2";"0";"0";"N";"0.53";"7.06";"4.99";"0.15";"-1.83";"1";"MOL";"0";"10";"4";"2";"0";"140.0586";"0.03";"NEUTRAL";"C6H8N2O2";"Oc1noc2c1CCNC2";"ZXRVKCBLGJOCEE-UHFFFAOYSA-N"
"CHEMBL4068108";"CP-461";"";"Small molecule";"2.0";"384.45";"3";"3";"5.25";"41.99";"2";"1";"1";"5";"N";"0.65";"None";"5.15";"4.12";"4.11";"3";"MOL";"0";"29";"3";"1";"1";"384.1638";"-1.05";"NEUTRAL";"C25H21FN2O";"CC1=C(CC(=O)NCc2ccccc2)c2cc(F)ccc2/C1=C\c1ccncc1";"NVCAMOJXQVJSOM-XKZIYDEJSA-N"
"CHEMBL1851943";"PRACINOSTAT";"PRACINOSTAT|Pracinostat|SB 939|SB-939|SB939";"Small molecule";"3.0";"358.49";"30";"68";"3.24";"70.39";"5";"2";"0";"10";"N";"0.39";"9.29";"9.89";"2.57";"1.09";"2";"MOL";"0";"26";"6";"2";"0";"358.2369";"-1.26";"BASE";"C20H30N4O2";"CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(CC)CC";"JHDKZFFAIZKUCU-ZRDIBKRKSA-N"
"CHEMBL4297497";"SISUNATOVIR";"RV-521|RV521|SISUNATOVIR";"Small molecule";"2.0";"446.45";"12";"85";"4.56";"64.15";"4";"1";"0";"6";"N";"0.57";"None";"9.08";"3.66";"2.00";"3";"MOL";"0";"32";"5";"2";"0";"446.1730";"-1.20";"BASE";"C23H22F4N4O";"NCc1ccc2c(c1)nc(CN1C(=O)C3(CC3)c3ccc(F)cc31)n2CCCC(F)(F)F";"JOPCJJSYRPUEDS-UHFFFAOYSA-N"
"CHEMBL3137318";"TALAZOPARIB TOSYLATE";"BMN 673ts|BMN-673TS|TALAZOPARIB TOSILATE|TALAZOPARIB TOSYLATE|TALZENNA";"Small molecule";"4.0";"552.56";"1";"16";"2.63";"88.49";"6";"2";"0";"2";"N";"0.56";"9.48";"1.45";"2.11";"2.11";"4";"MOL";"0";"28";"7";"2";"0";"380.1197";"-1.16";"NEUTRAL";"C26H22F2N6O4S";"Cc1ccc(S(=O)(=O)O)cc1.Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1";"QUQKKHBYEFLEHK-QNBGGDODSA-N"
"CHEMBL520613";"ALBITIAZOLIUM BROMIDE";"ALBITIAZOLIUM BROMIDE|SAR-97276A|SAR97276A";"Small molecule";"2.0";"614.55";"5";"17";"4.67";"48.22";"4";"2";"0";"17";"N";"0.27";"None";"None";"-2.20";"-2.20";"2";"MOL";"0";"30";"4";"2";"0";"454.2677";"0.11";"NEUTRAL";"C24H42Br2N2O2S2";"Cc1c(CCO)sc[n+]1CCCCCCCCCCCC[n+]1csc(CCO)c1C.[Br-].[Br-]";"AFJCGBHHSKAACR-UHFFFAOYSA-L"
"CHEMBL1201044";"DAPIPRAZOLE HYDROCHLORIDE";"AF 2139|AF-2139|DAPIPRAZOLE HCL|DAPIPRAZOLE HYDROCHLORIDE|DAPIPRAZOLE MONOHYDROCHLORIDE|Rev-Eyes";"Small molecule";"4.0";"361.92";"30";"74";"2.29";"37.19";"5";"0";"0";"4";"N";"0.86";"None";"7.64";"2.42";"1.98";"2";"MOL";"0";"24";"5";"0";"0";"325.2266";"-2.10";"NEUTRAL";"C19H28ClN5";"Cc1ccccc1N1CCN(CCc2nnc3n2CCCC3)CC1.Cl";"ZIODNPFQZIHCOE-UHFFFAOYSA-N"
"CHEMBL4594380";"DEUDOMPERIDONE";"CIN-102|DEUDOMPERIDONE";"Small molecule";"2.0";"429.94";"";"";"3.35";"78.82";"5";"2";"0";"5";"N";"0.51";"12.52";"7.03";"2.90";"2.75";"4";"MOL";"0";"30";"7";"2";"0";"425.1619";"-1.54";"NEUTRAL";"C22H24ClN5O2";"[2H]c1c([2H])c([2H])c2c([nH]c(=O)n2CCCN2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)c1[2H]";"FGXWKSZFVQUSTL-GYABSUSNSA-N"
"CHEMBL1599";"CEPHAPIRIN";"CEFAPIRIN|Cephapirin";"Small molecule";"4.0";"423.47";"8";"50";"0.48";"125.90";"8";"2";"0";"7";"N";"0.37";"3.35";"4.99";"-2.05";"-4.17";"1";"MOL";"0";"28";"9";"2";"0";"423.0559";"-0.32";"ACID";"C17H17N3O6S2";"CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1";"UQLLWWBDSUHNEB-CZUORRHYSA-N"
"CHEMBL1201237";"LEVOBUNOLOL";"BUNOLOL, (-)-|BUNOLOL, (S)-|LEVOBUNOLOL|Levobunolol";"Small molecule";"4.0";"291.39";"111";"317";"2.33";"58.56";"4";"2";"0";"5";"N";"0.87";"None";"9.66";"2.18";"-0.04";"1";"MOL";"0";"21";"4";"2";"0";"291.1834";"-0.32";"BASE";"C17H25NO3";"CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O";"IXHBTMCLRNMKHZ-LBPRGKRZSA-N"
"CHEMBL2322189";"FOSFOMYCIN SODIUM";"FOSFOMYCIN DISODIUM|FOSFOMYCIN SODIUM|NSC-136017";"Small molecule";"3.0";"160.04";"1";"1";"-0.09";"70.06";"2";"2";"0";"1";"N";"0.39";"1.25";"None";"-0.74";"-3.18";"0";"MOL";"0";"8";"4";"2";"0";"138.0082";"0.93";"ACID";"C3H6NaO4P";"C[C@@H]1O[C@@H]1P(=O)([O-])O.[Na+]";"JHXHBFDOOUMZSP-LJUKVTEVSA-M"
"CHEMBL3137317";"SONIDEGIB PHOSPHATE";"ERISMODEGIB PHOSPHATE|ODOMZO|SONIDEGIB DIPHOSPHATE|SONIDEGIB PHOSPHATE";"Small molecule";"4.0";"681.49";"";"";"5.82";"63.69";"5";"1";"1";"5";"N";"0.49";"None";"5.45";"6.76";"6.75";"3";"MOL";"0";"35";"6";"1";"1";"485.1926";"-1.61";"NEUTRAL";"C26H32F3N3O11P2";"Cc1c(C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1.O=P(O)(O)O.O=P(O)(O)O";"RWIVSVMMGFFZIJ-VWDRLOGHSA-N"
"CHEMBL1697737";"CLOTIAZEPAM";"CLOTIAZEPAM|CLOZAN";"Small molecule";"4.0";"318.83";"4";"26";"3.78";"32.67";"3";"0";"0";"2";"N";"0.83";"None";"2.39";"4.11";"4.11";"2";"MOL";"0";"21";"3";"0";"0";"318.0594";"-0.42";"NEUTRAL";"C16H15ClN2OS";"CCc1cc2c(s1)N(C)C(=O)CN=C2c1ccccc1Cl";"CHBRHODLKOZEPZ-UHFFFAOYSA-N"
"CHEMBL3989904";"CETHROMYCIN";"A-195773|ABBOTT-195773|ABT-773|CETHROMYCIN";"Small molecule";"3.0";"765.95";"10";"125";"5.11";"162.82";"12";"2";"3";"8";"N";"0.27";"8.93";"7.66";"6.12";"5.86";"2";"MOL";"0";"55";"13";"2";"3";"765.4200";"1.05";"NEUTRAL";"C42H59N3O10";"CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCC=Cc2cnc3ccccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C";"PENDGIOBPJLVBT-AMXFZXBBSA-N"
"CHEMBL1201320";"ESOMEPRAZOLE";"A02BC05|EMOZUL|ESOMEPRAZOLE|INEXIUM PARANOVA|NEXIUM|NEXIUM CONTROL|NEXIUM I.V.|OMEPRAZOLE S-FORM|OMEPRAZOLE, (S)-|VENTRA";"Small molecule";"4.0";"345.42";"12";"45";"2.90";"83.09";"5";"1";"0";"5";"N";"0.72";"9.68";"4.77";"2.43";"2.43";"3";"MOL";"0";"24";"6";"1";"0";"345.1147";"-0.69";"NEUTRAL";"C17H19N3O3S";"COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1";"SUBDBMMJDZJVOS-DEOSSOPVSA-N"
"CHEMBL3301618";"MOTOLIMOD";"MOTOLIMOD|VTX-2337|VTX-378";"Small molecule";"2.0";"458.61";"4";"11";"5.01";"79.00";"4";"1";"1";"7";"N";"0.63";"None";"7.93";"3.74";"3.13";"2";"MOL";"0";"34";"6";"2";"1";"458.2682";"-0.78";"NEUTRAL";"C28H34N4O2";"CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2N=C(N)C1";"QSPOQCXMGPDIHI-UHFFFAOYSA-N"
"CHEMBL1254771";"SAFOTIBANT";"FOV-2304|FOV2304|FOV2304 FREE BASE|LF 22-0542|LF-22-0542|LF22-0542|SAFOTIBANT PHOSPHATE|Safotibant";"Small molecule";"2.0";"502.64";"8";"23";"1.96";"100.54";"7";"1";"1";"11";"N";"0.47";"None";"9.52";"1.94";"-0.01";"2";"MOL";"0";"35";"9";"1";"1";"502.2250";"-1.36";"BASE";"C25H34N4O5S";"COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)Cc2ccc(C3=NCCN3)cc2)c(C)c1";"AMTQCENHQIDBHQ-UHFFFAOYSA-N"
"CHEMBL3125702";"NAVTEMADLIN";"AMG 232|AMG-232|KRT-232|MDM2 INHIBITOR AMG-232|NAVTEMADLIN";"Small molecule";"2.0";"568.56";"19";"63";"6.38";"91.75";"4";"1";"2";"9";"N";"0.38";"4.19";"None";"5.86";"2.83";"2";"MOL";"0";"37";"6";"1";"2";"567.1613";"-0.45";"ACID";"C28H35Cl2NO5S";"CC(C)[C@@H](CS(=O)(=O)C(C)C)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1";"DRLCSJFKKILATL-YWCVFVGNSA-N"
"CHEMBL2163631";"SABIZABULIN";"SABIZABULIN|VERU-111";"Small molecule";"3.0";"377.40";"13";"36";"3.81";"89.23";"5";"2";"0";"6";"N";"0.50";"9.90";"3.92";"3.35";"3.35";"4";"MOL";"0";"28";"7";"2";"0";"377.1376";"-0.02";"NEUTRAL";"C21H19N3O4";"COc1cc(C(=O)c2c[nH]c(-c3c[nH]c4ccccc34)n2)cc(OC)c1OC";"WQGVHOVEXMOLOK-UHFFFAOYSA-N"
"CHEMBL1929396";"ANAGLIPTIN";"ANAGLIPTIN|CWP-403|SK-0403|SUINY";"Small molecule";"3.0";"383.46";"6";"8";"0.65";"115.42";"7";"2";"0";"6";"N";"0.76";"13.28";"8.29";"-0.54";"-1.48";"2";"MOL";"0";"28";"9";"2";"0";"383.2070";"-1.72";"NEUTRAL";"C19H25N7O2";"Cc1cc2ncc(C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)cn2n1";"LDXYBEHACFJIEL-HNNXBMFYSA-N"
"CHEMBL1951095";"ERAVACYCLINE";"ERAVACYCLINE|TP-434";"Small molecule";"4.0";"558.56";"15";"58";"0.29";"193.73";"10";"6";"2";"5";"N";"0.22";"2.62";"8.53";"-3.27";"-3.51";"1";"MOL";"0";"40";"12";"7";"3";"558.2126";"0.33";"ZWITTERION";"C27H31FN4O8";"CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)CN5CCCC5)cc(F)c4C[C@H]3C[C@@H]12";"HLFSMUUOKPBTSM-ISIOAQNYSA-N"
"CHEMBL4650313";"NBI-921352";"NBI-921352|XEN-901|XEN901|ZANDATRIGINE";"Small molecule";"2.0";"460.60";"";"";"4.10";"65.54";"6";"1";"0";"7";"N";"0.58";"5.71";"8.86";"2.82";"2.85";"3";"MOL";"0";"31";"6";"1";"0";"460.1403";"-2.12";"ZWITTERION";"C22H25FN4O2S2";"Cc1cc(S(=O)(=O)Nc2cscn2)c(F)cc1N(C)[C@H]1CCN(Cc2ccccc2)C1";"UCSHINHOAVARGQ-SFHVURJKSA-N"
"CHEMBL3989691";"ELTROMBOPAG OLAMINE";"ELTROMBOPAG (AS OLAMINE)|ELTROMBOPAG COMPD WITH 2-AMINOETHANOL (1:2)|ELTROMBOPAG OLAMINE|PROMACTA|PROMACTA KIT|SB-497115-GR";"Small molecule";"4.0";"564.64";"3";"6";"4.56";"114.59";"6";"3";"0";"5";"N";"0.40";"3.97";"None";"6.03";"1.28";"3";"MOL";"0";"33";"8";"3";"0";"442.1641";"-1.07";"ACID";"C29H36N6O6";"CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2cccc(C(=O)O)c2)c1O.NCCO.NCCO";"PLILLUUXAVKBPY-SBIAVEDLSA-N"
"CHEMBL3989885";"TRIMEPRAZINE TARTRATE";"ALIMEMAZINE HEMITARTRATE|ALIMEMAZINE TARTRATE|METHYLPROMAZINE TARTRATE|NSC-17475|NSC-757358|PANECTYL|REPELTIN|THERALENE|TRIMEPRAZINE HEMITARTRATE|TRIMEPRAZINE TARTRATE|Temaril|VALLERGAN|VALLERGAN FTE";"Small molecule";"4.0";"747.00";"1";"1";"4.49";"6.48";"3";"0";"0";"4";"N";"0.82";"None";"9.42";"4.41";"2.40";"2";"MOL";"0";"21";"2";"0";"0";"298.1504";"-0.93";"BASE";"C40H50N4O6S2";"CC(CN(C)C)CN1c2ccccc2Sc2ccccc21.CC(CN(C)C)CN1c2ccccc2Sc2ccccc21.O=C(O)C(O)C(O)C(=O)O";"AJZJIYUOOJLBAU-UHFFFAOYSA-N"
"CHEMBL56900";"LERISETRON";"LERISETRON";"Small molecule";"3.0";"292.39";"10";"21";"2.49";"33.09";"4";"1";"0";"3";"N";"0.80";"None";"8.82";"3.46";"2.03";"3";"MOL";"0";"22";"4";"1";"0";"292.1688";"-1.46";"BASE";"C18H20N4";"c1ccc(Cn2c(N3CCNCC3)nc3ccccc32)cc1";"PWWDCRQZITYKDV-UHFFFAOYSA-N"
"CHEMBL3113734";"UK-500001";"UK-500,001|UK-500001";"Small molecule";"2.0";"499.49";"12";"22";"4.78";"100.55";"5";"3";"0";"6";"N";"0.45";"8.55";"None";"5.19";"5.16";"3";"MOL";"0";"36";"7";"3";"0";"499.1719";"-1.24";"NEUTRAL";"C26H24F3N3O4";"Cc1ccc(O)c(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3ccc(F)c(F)c3)CC2)c1";"OHIUQAZROSYCMC-CALCHBBNSA-N"
"CHEMBL1209734";"BMS-986094";"BMS-986094|INX 08189|INX-08189|INX-089|INX-189";"Small molecule";"2.0";"658.65";"15";"47";"3.35";"202.40";"14";"4";"2";"11";"N";"0.13";"10.23";"4.47";"3.08";"3.08";"4";"MOL";"0";"46";"15";"5";"2";"658.2516";"0.25";"NEUTRAL";"C30H39N6O9P";"COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OCC(C)(C)C)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)O";"YFXGICNMLCGLHJ-RSKRLRQZSA-N"
"CHEMBL2107560";"SODIUM PHOSPHATE, DIBASIC";"NATRUM PHOSPHORICUM|SODIUM PHOSPHATE, DIBASIC|SODIUM PHOSPHATE, DIBASIC, HEPTAHYDRATE";"Small molecule";"4.0";"177.99";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"141.9408";"None";"None";"H5Na2O6P";"O.O.O=P([O-])([O-])O.[Na+].[Na+]";"KDQPSPMLNJTZAL-UHFFFAOYSA-L"
"CHEMBL11662";"OZAGREL";"KCT-0809|OZAGREL|OZAGREL SODIUM";"Small molecule";"3.0";"228.25";"15";"82";"2.03";"55.12";"3";"1";"0";"4";"N";"0.81";"3.98";"6.47";"1.16";"0.18";"2";"MOL";"0";"17";"4";"1";"0";"228.0899";"-0.77";"ACID";"C13H12N2O2";"O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1";"SHZKQBHERIJWAO-AATRIKPKSA-N"
"CHEMBL2147777";"TENELIGLIPTIN";"MP-513|TENELIGLIPTIN";"Small molecule";"3.0";"426.59";"9";"26";"1.57";"56.64";"7";"1";"0";"4";"N";"0.80";"None";"9.38";"1.42";"-0.54";"2";"MOL";"0";"30";"7";"1";"0";"426.2202";"-1.42";"BASE";"C22H30N6OS";"Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1";"WGRQANOPCQRCME-PMACEKPBSA-N"
"CHEMBL1739";"METOCURINE IODIDE";"DIMETHYL TUBOCURARINE IODIDE|DIMETHYLCHONDROCURARINE IODIDE|DIMETHYLTUBOCURARINIUM IODIDE|METOCURINE IODIDE|Metubine Iodide|NSC-36388";"Small molecule";"4.0";"906.64";"5";"12";"7.45";"55.38";"6";"0";"2";"4";"N";"0.21";"12.99";"None";"-1.85";"-1.85";"4";"MOL";"0";"48";"8";"0";"2";"652.3501";"1.81";"NEUTRAL";"C40H48I2N2O6";"COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+](C)(C)[C@H]3Cc1ccc(cc1)Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N+](C)(C)CC3.[I-].[I-]";"DIGFQJFCDPKEPF-OIUSMDOTSA-L"
"CHEMBL1186610";"ANISOTROPINE";"Anisotropine|OCTATROPINE";"Small molecule";"4.0";"282.45";"4";"7";"3.52";"26.30";"2";"0";"0";"6";"N";"0.55";"None";"None";"-0.67";"-0.67";"0";"MOL";"0";"20";"3";"0";"0";"282.2428";"0.71";"None";"C17H32NO2+";"CCCC(CCC)C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C";"XGGHHHBGPSNXFE-ZSHCYNCHSA-N"
"CHEMBL2019090";"S-777469";"S-777469";"Small molecule";"2.0";"414.48";"7";"24";"3.42";"88.40";"4";"2";"0";"6";"N";"0.76";"3.73";"None";"3.59";"0.29";"2";"MOL";"0";"30";"6";"2";"0";"414.1955";"-1.06";"ACID";"C23H27FN2O4";"CCc1c(C)cc(C(=O)NC2(C(=O)O)CCCCC2)c(=O)n1Cc1ccc(F)cc1";"JIYXOJFSPOFZPY-UHFFFAOYSA-N"
"CHEMBL273386";"2,4-DINITROPHENOL";".ALPHA.-DINITROPHENOL|2,4-DINITROPHENOL|ALDIFEN|CHEMOX|DINITROPHENOL|DINOFAN|FENOXYL CARBON N|MITCAL|MP-101|NITROPHEN|NITROPHENE|NSC-1532|SR-1C5";"Small molecule";"2.0";"184.11";"51";"1395";"1.21";"106.51";"5";"1";"0";"2";"N";"0.55";"4.50";"None";"1.55";"-0.36";"1";"MOL";"0";"13";"7";"1";"0";"184.0120";"-0.95";"ACID";"C6H4N2O5";"O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1";"UFBJCMHMOXMLKC-UHFFFAOYSA-N"
"CHEMBL904";"DEXMETHYLPHENIDATE HYDROCHLORIDE";"DEX-METHYLPHENIDATE HYDROCHLORIDE|DEXMETHYLPHENIDATE HCL|DEXMETHYLPHENIDATE HYDROCHLORIDE|FOCALIN XR|Focalin|METHYLPHENIDATE D-THREO-FORM HYDROCHLORIDE";"Small molecule";"4.0";"269.77";"8";"10";"2.09";"38.33";"3";"1";"0";"3";"Y";"0.81";"None";"9.09";"2.25";"0.57";"1";"MOL";"0";"17";"3";"1";"0";"233.1416";"0.18";"BASE";"C14H20ClNO2";"COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1.Cl";"JUMYIBMBTDDLNG-OJERSXHUSA-N"
"CHEMBL3989786";"THIOPROPAZATE HYDROCHLORIDE";"DARTALAN|THIOPROPAZATE DIHYDROCHLORIDE|THIOPROPAZATE HYDROCHLORIDE";"Small molecule";"4.0";"518.94";"";"";"4.51";"36.02";"6";"0";"0";"7";"N";"0.58";"None";"7.50";"4.13";"3.78";"2";"MOL";"0";"30";"5";"0";"0";"445.1591";"-1.08";"NEUTRAL";"C23H30Cl3N3O2S";"CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.Cl.Cl";"DRLLEHPFGRESBT-UHFFFAOYSA-N"
"CHEMBL1200826";"LITHIUM CARBONATE";"CAMCOLIT 250|CAMCOLIT 400|CP-15,467-61|CP-15467-61|CP-1546761|ESKALITH CR|Eskalith|LISKONUM|LITHANE|LITHIUM CARBONATE|LITHONATE|LITHOTABS|Lithobid|NSC-16895|PHASAL";"Small molecule";"4.0";"73.89";"3";"6";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"74.0168";"None";"None";"CLi2O3";"O=C([O-])[O-].[Li+].[Li+]";"XGZVUEUWXADBQD-UHFFFAOYSA-L"
"CHEMBL2387742";"CANNABIDIVARIN";"CANNABIDIVARIN|CANNABIDIVAROL|CBD-V|CBDV|GWP-42006|GWP42006";"Small molecule";"2.0";"286.42";"29";"64";"5.07";"40.46";"2";"2";"1";"4";"N";"0.76";"9.13";"None";"5.44";"5.43";"1";"MOL";"0";"21";"2";"2";"1";"286.1933";"2.01";"NEUTRAL";"C19H26O2";"C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCC)cc1O";"REOZWEGFPHTFEI-JKSUJKDBSA-N"
"CHEMBL3833351";"HYDROTALCITE";"ALTACITE|HI-TI|HYDROTALCITE|NACID|TALCID";"Small molecule";"4.0";"603.97";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"529.9019";"None";"None";"CH24Al2Mg6O23";"O.O.O.O.O=C([O-])[O-].[Al+3].[Al+3].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-]";"PWZFXELTLAQOKC-UHFFFAOYSA-A"
"CHEMBL3544908";"AZATADINE MALEATE";"AZATADINE DIMALEATE|AZATADINE MALEATE|LERGOCIL|NSC-759874|Optimine|SCH 10649|SCH-10649";"Small molecule";"4.0";"522.55";"2";"4";"3.71";"16.13";"2";"0";"0";"0";"N";"0.74";"None";"7.91";"3.75";"3.12";"2";"MOL";"0";"22";"2";"0";"0";"290.1783";"-0.22";"NEUTRAL";"C28H30N2O8";"CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O";"SGHXFFAHXTZRQM-SPIKMXEPSA-N"
"CHEMBL4303187";"SETANAXIB";"GKT-137831|GKT-831|SETANAXIB";"Small molecule";"2.0";"394.86";"4";"13";"3.40";"63.03";"5";"1";"0";"3";"N";"0.58";"5.57";"4.42";"2.07";"1.14";"4";"MOL";"0";"28";"6";"1";"0";"394.1197";"-1.00";"ACID";"C21H19ClN4O2";"CN(C)c1cccc(-c2c3c(=O)n(-c4ccccc4Cl)[nH]c3cc(=O)n2C)c1";"RGYQPQARIQKJKH-UHFFFAOYSA-N"
"CHEMBL1742420";"AMELUBANT";"AMELUBANT|Amelubant|BIIL 284|BIIL 284 BS|BIIL-284|BIIL-284BS|LS-49968";"Small molecule";"2.0";"538.64";"";"";"6.95";"100.87";"6";"3";"2";"10";"N";"0.15";"9.82";"2.62";"7.31";"7.31";"4";"MOL";"0";"40";"7";"3";"2";"538.2468";"-0.36";"NEUTRAL";"C33H34N2O5";"CCOC(=O)NC(=N)c1ccc(OCc2cccc(COc3ccc(C(C)(C)c4ccc(O)cc4)cc3)c2)cc1";"SBVYURPQULDJTI-UHFFFAOYSA-N"
"CHEMBL3039511";"BEVENOPRAN";"ADL-5945|ADL5945|BEVENOPRAN|CB-5945|CB5-945|CB5945|bevenopran";"Small molecule";"3.0";"386.45";"";"";"2.28";"108.59";"7";"2";"0";"9";"N";"0.64";"13.24";"9.37";"1.06";"-0.90";"2";"MOL";"0";"28";"8";"3";"0";"386.1954";"-0.85";"BASE";"C20H26N4O4";"COc1cc(CNCCC2CCOCC2)ccc1Oc1cnc(C(N)=O)cn1";"ZGCYVRNZWGUXNQ-UHFFFAOYSA-N"
"CHEMBL1289494";"TIVOZANIB";"ASP-4130|AV-951|FOTIVDA|KIL8951|KRN-951|Kil-8951|TIVOZANIB|Tivozanib";"Small molecule";"4.0";"454.87";"413";"811";"5.64";"107.74";"7";"2";"1";"6";"N";"0.39";"8.27";"5.89";"4.22";"4.16";"4";"MOL";"0";"32";"9";"2";"1";"454.1044";"-1.57";"NEUTRAL";"C22H19ClN4O5";"COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC";"SPMVMDHWKHCIDT-UHFFFAOYSA-N"
"CHEMBL2402737";"IDASANUTLIN";"IDASANUTLIN|RG-7388|RG7388|RO-5503781|RO5503781";"Small molecule";"3.0";"616.49";"13";"53";"6.94";"111.45";"5";"3";"2";"7";"N";"0.27";"3.91";"7.10";"4.50";"4.12";"3";"MOL";"0";"42";"7";"3";"2";"615.1503";"-0.74";"ACID";"C31H29Cl2F2N3O4";"COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F";"TVTXCJFHQKSQQM-LJQIRTBHSA-N"
"CHEMBL1171829";"BITOPERTIN";"BITOPERTIN|PALIFLUTINE|R-1678|RG-1678|RO-4917838|RO-4917939|RO4917838";"Small molecule";"3.0";"543.46";"5";"13";"3.94";"79.81";"6";"0";"1";"5";"N";"0.53";"None";"2.88";"3.46";"3.46";"2";"MOL";"0";"36";"7";"0";"1";"543.1063";"-1.67";"NEUTRAL";"C21H20F7N3O4S";"C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2F)CC1)C(F)(F)F";"YUUGYIUSCYNSQR-LBPRGKRZSA-N"
"CHEMBL297884";"CILUPREVIR";"BILN 2061 ZW|BILN-2061|BILN-2061-ZW|CILUPREVIR";"Small molecule";"2.0";"774.94";"14";"253";"6.05";"181.31";"11";"4";"3";"9";"N";"0.19";"3.71";"2.36";"5.40";"2.27";"3";"MOL";"0";"55";"14";"4";"3";"774.3411";"0.04";"ACID";"C40H50N6O8S";"COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1";"PJZPDFUUXKKDNB-KNINVFKUSA-N"
"CHEMBL2107525";"SODIUM PHOSPHATE P 32";"32P|PHOSPHORUS (32P) SODIUM PHOSPHATE|Phosphotope|SODIUM PHOSPHATE (32 P)|SODIUM PHOSPHATE (32P)|SODIUM PHOSPHATE P 32|SODIUM PHOSPHATE P-32|SODIUM PHOSPHATE P32|SODIUM PHOSPHATE, P-32|SODIUM PHOSPHATE,P-32|Sodium phosphate p-32";"Small molecule";"4.0";"142.96";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"141.9408";"None";"None";"HNa2O4P";"O=[32P]([O-])([O-])O.[Na+].[Na+]";"BNIILDVGGAEEIG-JCIGTKTHSA-L"
"CHEMBL4802162";"LAZUVAPAGON";"KRP-N118|LAZUVAPAGON|SK-1404";"Small molecule";"2.0";"460.58";"";"";"3.59";"87.46";"5";"2";"0";"5";"N";"0.61";"None";"2.47";"3.51";"3.51";"3";"MOL";"0";"34";"7";"2";"0";"460.2474";"-1.22";"NEUTRAL";"C27H32N4O3";"Cc1ccn(-c2ccc(C(=O)N3CC[C@@](C)(C(=O)N[C@@H](C)CO)Cc4ccccc43)c(C)c2)n1";"BKHSWGKGWGWMSM-CCLHPLFOSA-N"
"CHEMBL2043437";"GLASDEGIB";"GLASDEGIB|Glasdegib|PF-04449913|PF-4449913";"Small molecule";"4.0";"374.45";"19";"40";"3.39";"96.84";"4";"3";"0";"3";"N";"0.65";"11.39";"6.67";"2.28";"2.21";"3";"MOL";"0";"28";"7";"3";"0";"374.1855";"-1.66";"NEUTRAL";"C21H22N6O";"CN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1";"SFNSLLSYNZWZQG-VQIMIIECSA-N"
"CHEMBL227875";"PRETOMANID";"PA 824|PA-824|PA824|PRETOMANID";"Small molecule";"4.0";"359.26";"57";"518";"2.67";"88.65";"7";"0";"0";"5";"N";"0.60";"None";"None";"4.14";"4.14";"2";"MOL";"0";"25";"8";"0";"0";"359.0729";"-0.63";"NEUTRAL";"C14H12F3N3O5";"O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OC(F)(F)F)cc1)C2";"ZLHZLMOSPGACSZ-NSHDSACASA-N"
"CHEMBL1949708";"RELMAPIRAZIN";"Lumitrace|MB-102|RELMAPIRAZIN";"Small molecule";"3.0";"372.29";"4";"9";"-4.01";"251.08";"10";"8";"1";"8";"N";"0.22";"2.46";"None";"-2.71";"-9.71";"1";"MOL";"0";"26";"14";"10";"2";"372.1030";"-0.03";"ACID";"C12H16N6O8";"Nc1nc(C(=O)N[C@H](CO)C(=O)O)c(N)nc1C(=O)N[C@H](CO)C(=O)O";"XHNJXRDGTITISI-QWWZWVQMSA-N"
"CHEMBL2017179";"EVACETRAPIB";"EVACETRAPIB|LY-2484595|LY2484595";"Small molecule";"3.0";"638.66";"8";"24";"7.10";"87.38";"7";"1";"2";"7";"N";"0.28";"4.34";"6.11";"7.03";"5.92";"3";"MOL";"0";"45";"8";"1";"2";"638.2804";"-0.99";"ACID";"C31H36F6N6O2";"Cc1cc(C)c2c(c1)[C@@H](N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCCN2C[C@H]1CC[C@H](C(=O)O)CC1";"IHIUGIVXARLYHP-YBXDKENTSA-N"
"CHEMBL126648";"PLEVITREXED";"BGC-9331|NSC-696259|PLEVITREXED|ZD-9331|ZD9331";"Small molecule";"2.0";"532.54";"4";"7";"2.06";"170.11";"9";"4";"1";"10";"N";"0.22";"3.13";"2.43";"3.29";"-1.55";"4";"MOL";"0";"39";"12";"4";"2";"532.1983";"-1.56";"ACID";"C26H25FN8O4";"C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCc2nnn[nH]2)C(=O)O)c(F)c1";"IEJSCSAMMLUINT-NRFANRHFSA-N"
"CHEMBL1852688";"INFIGRATINIB";"BGJ-398|BGJ398|INFIGRATINIB|MVP-BGJ398|NVP-BGJ398";"Small molecule";"4.0";"560.49";"131";"1002";"5.35";"95.09";"8";"2";"2";"8";"N";"0.38";"9.98";"8.23";"4.78";"3.99";"3";"MOL";"0";"38";"10";"2";"2";"559.1865";"-1.26";"NEUTRAL";"C26H31Cl2N7O3";"CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1";"QADPYRIHXKWUSV-UHFFFAOYSA-N"
"CHEMBL2220486";"LUCITANIB";"AL-3810|CO-3810|E-3810|LUCITANIB|Lucitanib|S 80881|S-80881";"Small molecule";"2.0";"443.50";"297";"317";"4.42";"95.70";"6";"2";"0";"7";"N";"0.44";"None";"9.39";"2.97";"1.00";"4";"MOL";"0";"33";"7";"3";"0";"443.1845";"-0.34";"BASE";"C26H25N3O4";"CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5(N)CC5)c(OC)cc34)ccc12";"CUDVHEFYRIWYQD-UHFFFAOYSA-N"
"CHEMBL809";"SERTRALINE";"SERTRALINE|Sertraline";"Small molecule";"4.0";"306.24";"192";"992";"5.18";"12.03";"1";"1";"1";"2";"N";"0.81";"None";"9.56";"5.15";"3.02";"2";"MOL";"0";"20";"1";"1";"1";"305.0738";"0.12";"BASE";"C17H17Cl2N";"CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21";"VGKDLMBJGBXTGI-SJCJKPOMSA-N"
"CHEMBL2107909";"RABIES VACCINE";"RABIES VACCINE|RABIES VACCINE ADSORBED|RABIES VACCINES";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3990045";"TASADENOTUREV";"DNX-2401|TASADENOTUREV";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095198";"TILDACERFONT";"TILDACERFONT";"Small molecule";"2.0";"419.98";"";"";"4.86";"55.55";"7";"0";"0";"5";"N";"0.59";"None";"1.91";"4.93";"4.93";"3";"MOL";"0";"28";"6";"0";"0";"419.1547";"-1.64";"NEUTRAL";"C20H26ClN5OS";"CCC(CC)c1cc(C)nc2c(-c3nc(N4CCOCC4)sc3Cl)c(C)nn12";"CLKXPWDYEYIPFS-UHFFFAOYSA-N"
"CHEMBL1679";"LEUCOVORIN";"LEUCOVORIN|Leucovorin";"Small molecule";"4.0";"473.45";"122";"590";"-0.73";"219.84";"9";"7";"1";"10";"N";"0.21";"2.55";"4.67";"-3.76";"-8.79";"2";"MOL";"0";"34";"14";"8";"2";"473.1659";"0.20";"ACID";"C20H23N7O7";"Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O";"VVIAGPKUTFNRDU-ABLWVSNPSA-N"
"CHEMBL113178";"SELENOMETHIONINE";"NSC-760370|SELENOMETHIONINE";"Small molecule";"4.0";"196.11";"6";"8";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"196.9955";"None";"None";"C5H11NO2Se";"C[Se]CC[C@H](N)C(=O)O";"RJFAYQIBOAGBLC-BYPYZUCNSA-N"
"CHEMBL2111186";"TALAPORFIN";"TALAPORFIN";"Small molecule";"3.0";"711.77";"7";"20";"5.95";"235.66";"7";"7";"3";"12";"N";"0.12";"2.79";"5.43";"2.54";"-6.52";"3";"MOL";"0";"52";"14";"7";"4";"711.2904";"0.84";"ACID";"C38H41N5O9";"C=Cc1c(C)c2cc3nc(c(CC(=O)N[C@@H](CC(=O)O)C(=O)O)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C";"VSEIDZLLWQQJGK-WSUYNKMOSA-N"
"CHEMBL313971";"ZUCAPSAICIN";"CIVAMIDE|ZUCAPSAICIN";"Small molecule";"3.0";"305.42";"28";"68";"3.79";"58.56";"3";"2";"0";"9";"N";"0.54";"9.93";"None";"3.75";"3.75";"1";"MOL";"0";"22";"4";"2";"0";"305.1991";"0.54";"NEUTRAL";"C18H27NO3";"COc1cc(CNC(=O)CCCC/C=C\C(C)C)ccc1O";"YKPUWZUDDOIDPM-VURMDHGXSA-N"
"CHEMBL8030";"TOLIMIDONE";"CP-26,154|CP-26154|MLR-1023|NSC-314335|TOLIMIDONE";"Small molecule";"2.0";"202.21";"6";"16";"1.87";"54.98";"3";"1";"0";"2";"Y";"0.81";"9.55";"None";"1.42";"1.42";"2";"MOL";"0";"15";"4";"1";"0";"202.0742";"-0.84";"NEUTRAL";"C11H10N2O2";"Cc1cccc(Oc2cnc(=O)[nH]c2)c1";"HJQILFPVRNHTIG-UHFFFAOYSA-N"
"CHEMBL1650559";"PLAZOMICIN";"ACHN-490|PLAZOMICIN";"Small molecule";"4.0";"592.69";"26";"300";"-5.36";"269.29";"15";"11";"3";"13";"N";"0.09";"12.39";"9.76";"-6.10";"-14.22";"0";"MOL";"0";"41";"16";"14";"3";"592.3432";"1.70";"BASE";"C25H48N6O10";"CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CNCCO)=CC[C@H]3N)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CCN)OC[C@]1(C)O";"IYDYFVUFSPQPPV-PEXOCOHZSA-N"
"CHEMBL4211649";"ETC-206";"AUM-001|AUM001|ETC-206|ETC1907206";"Small molecule";"2.0";"408.46";"15";"47";"4.01";"70.63";"5";"0";"0";"3";"N";"0.51";"None";"5.93";"2.91";"2.90";"4";"MOL";"0";"31";"6";"0";"0";"408.1586";"-1.67";"NEUTRAL";"C25H20N4O2";"N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)cc1";"FWRFPHJSGLYXTD-UHFFFAOYSA-N"
"CHEMBL350775";"BIRICODAR";"BIRICODAR|Biricodar";"Small molecule";"2.0";"603.72";"6";"6";"5.02";"117.15";"9";"0";"2";"15";"N";"0.13";"None";"5.86";"4.77";"4.76";"3";"MOL";"0";"44";"10";"0";"2";"603.2945";"-0.02";"NEUTRAL";"C34H41N3O7";"COc1cc(C(=O)C(=O)N2CCCC[C@H]2C(=O)OC(CCCc2cccnc2)CCCc2cccnc2)cc(OC)c1OC";"CGVWPQOFHSAKRR-NDEPHWFRSA-N"
"CHEMBL206253";"NETUPITANT";"NETUPITANT|RO 67-3189/000|RO-67-3189|RO-673189000";"Small molecule";"4.0";"578.60";"30";"112";"6.79";"39.68";"4";"0";"2";"5";"N";"0.31";"None";"7.60";"7.26";"6.84";"3";"MOL";"0";"41";"5";"0";"2";"578.2480";"-1.11";"NEUTRAL";"C30H32F6N4O";"Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1";"WAXQNWCZJDTGBU-UHFFFAOYSA-N"
"CHEMBL4297555";"RESIMMUNE";"A-DMDT390-BISFV(UCHT1)|LAX-699|RESIMMUNE";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1321";"PROCARBAZINE";"Matulane|PROCARBACINE|PROCARBAZINE|Procarbazine|RO-4-6467|RO-4-6467 FREE BASE";"Small molecule";"4.0";"221.30";"135";"736";"1.05";"53.16";"3";"3";"0";"5";"N";"0.65";"None";"5.56";"0.99";"0.98";"1";"MOL";"0";"16";"4";"3";"0";"221.1528";"-1.04";"NEUTRAL";"C12H19N3O";"CNNCc1ccc(C(=O)NC(C)C)cc1";"CPTBDICYNRMXFX-UHFFFAOYSA-N"
"CHEMBL2108531";"POLIFEPROSAN 20";"PCPP-SA (20:80)|POLIFEPROSAN|POLIFEPROSAN 20";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545392";"MT-3995";"APARARENONE|MT-3995";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297959";"KONJAC MANNAN";"AMORPHOPHALLUS KONJAC ROOT MANNAN|E-425|GLUCOMANNAN|INS NO.425|INS-425|KONJAC|KONJAC GLUCOMANNAN|KONJAC MANNAN|KONJAC-FLOUR|KONNYAKU|KONNYALEU|NUTRICOL GP 6220|PROPOL PHOENIX 2A|RHEOLEX RX-H|TICAGEL KONJAC HV|VISTOP D 2134";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2105801";"CELGOSIVIR HYDROCHLORIDE";"CELGOSIVIR HCL|CELGOSIVIR HYDROCHLORIDE|MDL 28,574A|MDL-28574A";"Small molecule";"2.0";"295.76";"";"";"-1.13";"90.23";"6";"3";"0";"3";"N";"0.56";"12.93";"8.19";"-0.97";"-1.82";"0";"MOL";"0";"18";"6";"3";"0";"259.1420";"1.71";"NEUTRAL";"C12H22ClNO5";"CCCC(=O)O[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O.Cl";"KXNZMBFOWDNCRU-QVMZSJACSA-N"
"CHEMBL3786343";"OLMUTINIB";"BI 1482694|BI-1482694|HM-61713|HM61713|OLMUTINIB";"Small molecule";"2.0";"486.60";"15";"70";"5.10";"82.62";"8";"2";"1";"7";"N";"0.35";"13.85";"7.96";"5.47";"4.81";"4";"MOL";"0";"35";"8";"2";"1";"486.1838";"-1.77";"NEUTRAL";"C26H26N6O2S";"C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccsc23)c1";"FDMQDKQUTRLUBU-UHFFFAOYSA-N"
"CHEMBL518924";"MAVORIXAFOR";"AMD 070|AMD-070|AMD-11070|AMD070|AMD11070|CXCR4 INHIBITOR X4P-001|MAVORIXAFOR|X 4P-001|X4P-001|X4P001";"Small molecule";"3.0";"349.48";"30";"193";"3.58";"70.83";"4";"2";"0";"7";"N";"0.64";"11.50";"10.18";"2.61";"-0.03";"3";"MOL";"0";"26";"5";"3";"0";"349.2266";"-1.02";"BASE";"C21H27N5";"NCCCCN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21";"WVLHHLRVNDMIAR-IBGZPJMESA-N"
"CHEMBL542103";"NEVANIMIBE HYDROCHLORIDE";"ATR-101|ATR-101 HYDROCHLORIDE|NEVANIMIBE HYDROCHLORIDE|PD 132301-02|PD-132301 HYDROCHLORIDE|PD-132301-02|PD-132301-2|PD132301-02|PD132301-2";"Small molecule";"2.0";"458.09";"3";"35";"6.63";"44.37";"2";"2";"1";"7";"N";"0.53";"13.67";"4.89";"6.88";"6.88";"2";"MOL";"0";"31";"4";"2";"1";"421.3093";"-0.95";"NEUTRAL";"C27H40ClN3O";"CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(N(C)C)cc2)CCCC1.Cl";"SDOOGTHIDFZUNM-UHFFFAOYSA-N"
"CHEMBL1571";"TESTOLACTONE";"FLUDESTRIN|NSC-23759|SQ 9538|SQ-9538|TEOLIT|TESTOLACTONE|TESTOLACTONE CIII|Teslac";"Small molecule";"4.0";"300.40";"79";"83";"3.59";"43.37";"3";"0";"0";"0";"N";"0.64";"None";"None";"3.23";"3.23";"0";"MOL";"0";"22";"3";"0";"0";"300.1725";"2.79";"NEUTRAL";"C19H24O3";"C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)OC(=O)CC[C@@H]12";"BPEWUONYVDABNZ-DZBHQSCQSA-N"
"CHEMBL54661";"FLUPENTIXOL";"FLUPENTHIXOL|FLUPENTIXOL|LC 44|LC-44|N-7009";"Small molecule";"3.0";"434.53";"53";"139";"4.60";"26.71";"4";"1";"0";"5";"N";"0.63";"None";"8.03";"4.50";"3.78";"2";"MOL";"0";"30";"3";"1";"0";"434.1640";"-0.77";"NEUTRAL";"C23H25F3N2OS";"OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1";"NJMYODHXAKYRHW-DVZOWYKESA-N"
"CHEMBL3545215";"BMS-911543";"BMS-911543|JAK2 INHIBITOR BMS-911543";"Small molecule";"2.0";"432.53";"319";"378";"3.50";"85.80";"8";"1";"0";"6";"N";"0.50";"10.94";"3.81";"2.72";"2.72";"4";"MOL";"0";"32";"9";"1";"0";"432.2386";"-1.52";"NEUTRAL";"C23H28N8O";"CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3cc(C)n(C)n3)nc21";"JCINBYQJBYJGDM-UHFFFAOYSA-N"
"CHEMBL2035187";"PACRITINIB";"ONX-0803|PACRITINIB|Pacritinib|SB-1518|SB1518";"Small molecule";"4.0";"472.59";"302";"397";"4.47";"67.68";"7";"1";"0";"4";"N";"0.67";"None";"8.68";"3.26";"1.96";"2";"MOL";"0";"35";"7";"1";"0";"472.2474";"0.11";"BASE";"C28H32N4O3";"C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2";"HWXVIOGONBBTBY-ONEGZZNKSA-N"
"CHEMBL4802157";"ELINZANETANT";"BAY-3427080|BAY3427080|ELINZANETANT|NT-814";"Small molecule";"3.0";"668.65";"";"";"6.06";"69.14";"6";"1";"2";"6";"N";"0.32";"None";"5.88";"6.61";"6.60";"3";"MOL";"0";"47";"7";"1";"2";"668.2597";"-0.89";"NEUTRAL";"C33H35F7N4O3";"Cc1cc(F)ccc1-c1cc(N2C[C@H]3COCCN3C[C@H]2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1";"DWRIJNIPBUFCQS-DQEYMECFSA-N"
"CHEMBL1946618";"AZD-7268";"AZ-12488024|AZ12488024|AZD 7268|AZD-7268|AZD7268";"Small molecule";"2.0";"498.65";"5";"5";"4.85";"69.56";"6";"1";"0";"7";"N";"0.39";"None";"6.05";"3.25";"3.23";"4";"MOL";"0";"36";"6";"1";"0";"498.2089";"-1.44";"NEUTRAL";"C29H30N4O2S";"CN(CCO)C(=O)c1ccc(C(=C2CCN(Cc3cscn3)CC2)c2cccc3cccnc23)cc1";"ZJKUETLEJYCOBO-UHFFFAOYSA-N"
"CHEMBL4594434";"MOL-4239";"MOL-4239|MOL4239|WP-1220|WP1220";"Small molecule";"2.0";"382.26";"";"";"4.18";"65.78";"3";"1";"0";"5";"N";"0.37";"12.40";"1.08";"4.02";"4.02";"2";"MOL";"0";"24";"4";"1";"0";"381.0477";"-1.12";"NEUTRAL";"C19H16BrN3O";"C[C@H](NC(=O)/C(C#N)=C/C=C/c1cccc(Br)n1)c1ccccc1";"IVAUEQVCSQZMGV-QIUCFAMLSA-N"
"CHEMBL1213252";"CLORAZEPIC ACID";"4306-CB FREE ACID|ABBOTT-35616 FREE ACID|CHLORAZEPATE|CLORAZEPATE|CLORAZEPIC ACID";"Small molecule";"4.0";"314.73";"22";"61";"2.58";"78.76";"3";"2";"0";"2";"N";"0.84";"3.32";"None";"3.21";"-0.22";"2";"MOL";"0";"22";"5";"2";"0";"314.0458";"-0.30";"ACID";"C16H11ClN2O3";"O=C(O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O";"XDDJGVMJFWAHJX-UHFFFAOYSA-N"
"CHEMBL484";"ADEFOVIR";"ADEFOVIR|Adefovir|GS 0393|GS-0393";"Small molecule";"3.0";"273.19";"77";"406";"-0.44";"136.38";"7";"3";"0";"5";"N";"0.49";"1.35";"3.75";"-3.85";"-3.96";"2";"MOL";"0";"18";"9";"4";"0";"273.0627";"-0.60";"ACID";"C8H12N5O4P";"Nc1ncnc2c1ncn2CCOCP(=O)(O)O";"SUPKOOSCJHTBAH-UHFFFAOYSA-N"
"CHEMBL597";"PHENTOLAMINE";"PHENTOLAMIN|PHENTOLAMINE|Phentolamine";"Small molecule";"4.0";"281.36";"172";"1020";"2.84";"47.86";"4";"2";"0";"4";"N";"0.91";"9.78";"9.02";"2.52";"1.30";"2";"MOL";"0";"21";"4";"2";"0";"281.1528";"-0.24";"BASE";"C17H19N3O";"Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1";"MRBDMNSDAVCSSF-UHFFFAOYSA-N"
"CHEMBL1697771";"REBAMIPIDE";"MUCOSTA|NSC-758955|OPC-12759|PROAMIPIDE|REBAMIPIDE|REBATOR";"Small molecule";"3.0";"370.79";"8";"19";"2.61";"99.26";"3";"3";"0";"5";"N";"0.64";"3.52";"None";"2.76";"-0.61";"3";"MOL";"0";"26";"6";"3";"0";"370.0720";"-0.61";"ACID";"C19H15ClN2O4";"O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1";"ALLWOAVDORUJLA-UHFFFAOYSA-N"
"CHEMBL1597";"DIMERCAPROL";"1-PROPANOL, 2,3-DIMERCAPTO|2,3,-DIMERCAPTO-1-PROPANOL|2,3-DITHIOPROPAN-1-OL|2,3-DITHIOPROPANOL|ANTOXOL|Anti-Lewisite|B.A.L.|BAL|DICAPTOL|DIMERCAPROL|DIMERCAPROLUM|DIMERSOL|Dimercaprol|NSC-39515|NSC-4646|PANOBAL|SULFACTIN|Sulfactin";"Small molecule";"4.0";"124.23";"47";"95";"0.21";"20.23";"3";"3";"0";"2";"Y";"0.45";"9.58";"None";"0.21";"0.21";"0";"MOL";"0";"6";"1";"1";"0";"124.0017";"0.75";"NEUTRAL";"C3H8OS2";"OCC(S)CS";"WQABCVAJNWAXTE-UHFFFAOYSA-N"
"CHEMBL607707";"PELITINIB";"EKB-569|PELITINIB|Pelitinib|WAY-EKB-569";"Small molecule";"2.0";"467.93";"427";"808";"5.10";"90.28";"6";"2";"1";"8";"N";"0.45";"12.55";"8.81";"4.18";"2.76";"3";"MOL";"0";"33";"7";"2";"1";"467.1524";"-1.75";"BASE";"C24H23ClFN5O2";"CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C";"WVUNYSQLFKLYNI-AATRIKPKSA-N"
"CHEMBL1200819";"ARTICAINE HYDROCHLORIDE";"40 045|ARTICAINE HCL|ARTICAINE HYDROCHLORIDE|CARTICAINE HYDROCHLORIDE|HOE 045|HOE-045|HOE-40045|Septanest|Septocaine|UBISTESINE|ULTRACAIN|Ultracaine";"Small molecule";"4.0";"320.84";"5";"7";"2.17";"67.43";"5";"2";"0";"6";"N";"0.79";"11.61";"8.68";"3.25";"1.94";"1";"MOL";"0";"19";"5";"2";"0";"284.1195";"-1.23";"BASE";"C13H21ClN2O3S";"CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC.Cl";"GDWDBGSWGNEMGJ-UHFFFAOYSA-N"
"CHEMBL4297436";"SRT-2104";"SRT-2104|SRT2104";"Small molecule";"2.0";"516.65";"2";"4";"4.97";"84.65";"9";"1";"1";"6";"N";"0.34";"13.70";"5.89";"3.29";"3.28";"5";"MOL";"0";"36";"8";"1";"1";"516.1402";"-2.39";"NEUTRAL";"C26H24N6O2S2";"Cc1nc(-c2cccnc2)sc1C(=O)Nc1ccccc1-c1cn2c(CN3CCOCC3)csc2n1";"LAMQVIQMVKWXOC-UHFFFAOYSA-N"
"CHEMBL1628233";"FLUORESCEIN SODIUM";"ACID YELLOW 73 SODIUM SALT|AK-FLUOR|C.I. 45350|C.I. ACID YELLOW 73|CI 45350|FLUOR-AMPS|FLUORESCEIN DISODIUM SALT|FLUORESCEIN SODIUM|FLUORESCEIN, DISODIUM SALT|FLUORESCEIN, SOLUBLE|FLUORESCEINUM NATRICUM|FLUORETS|FUNDUSCEIN-25|Fluorescite|Funduscein|KI202|KI202(1)|KI202(2)|RESORCINOL PHTHALEIN SODIUM|RETINOFLUOR|SOLUBLE FLUORESCEIN|URANIN|URANINE|URANINE WSS|YELLOW 8";"Small molecule";"4.0";"376.28";"1";"1";"2.84";"72.83";"5";"1";"0";"0";"N";"0.75";"1.77";"None";"2.77";"0.60";"2";"MOL";"0";"25";"5";"1";"0";"332.0685";"1.46";"ACID";"C20H10Na2O5";"O=C([O-])c1ccccc1-c1c2ccc(=O)cc-2oc2cc([O-])ccc12.[Na+].[Na+]";"NJDNXYGOVLYJHP-UHFFFAOYSA-L"
"CHEMBL1083659";"SUVOREXANT";"BELSOMRA|MK-4305|MK4305|SUVOREXANT";"Small molecule";"4.0";"450.93";"20";"146";"4.11";"80.29";"7";"0";"0";"3";"N";"0.47";"None";"0.26";"4.04";"4.04";"4";"MOL";"0";"32";"8";"0";"0";"450.1571";"-1.63";"NEUTRAL";"C23H23ClN6O2";"Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2C)c1";"JYTNQNCOQXFQPK-MRXNPFEDSA-N"
"CHEMBL1614637";"PHENETHICILLIN";".ALPHA.-PHENOXYETHYLPENICILLIN|ALFACILIN|FENETICILLIN|NSC-117548|PHENETICILLIN|SYNTHEPEN";"Small molecule";"4.0";"364.42";"8";"12";"1.09";"95.94";"5";"2";"0";"5";"N";"0.76";"3.47";"None";"1.33";"-2.05";"1";"MOL";"0";"25";"7";"2";"0";"364.1093";"0.11";"ACID";"C17H20N2O5S";"CC(Oc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O";"NONJJLVGHLVQQM-JHXYUMNGSA-N"
"CHEMBL3545035";"REVEXEPRIDE";"(-)-REVEXEPRIDE|R-149402|R149402|REVEXEPRIDE|Revexepride|SPD-557|SPD557|SSP-002358";"Small molecule";"2.0";"425.96";"";"";"2.08";"97.05";"6";"3";"0";"7";"N";"0.46";"None";"9.03";"0.87";"-0.77";"1";"MOL";"0";"29";"7";"4";"0";"425.2081";"-0.41";"BASE";"C21H32ClN3O4";"COCCCN1CC[C@@H](CNC(=O)c2cc(Cl)c(N)c3c2OC(C)(C)C3)[C@H](O)C1";"FOUUNSGQVBGYQM-SUMWQHHRSA-N"
"CHEMBL44426";"PIPENDOXIFENE";"ERA-923|PIPENDOXIFENE";"Small molecule";"2.0";"456.59";"7";"21";"5.94";"57.86";"5";"2";"1";"7";"N";"0.36";"9.51";"8.77";"5.82";"4.71";"4";"MOL";"0";"34";"5";"2";"1";"456.2413";"-0.67";"BASE";"C29H32N2O3";"Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCC3)cc2)c2ccc(O)cc12";"JICOGKJOQXTAIP-UHFFFAOYSA-N"
"CHEMBL2109152";"MINERAL OIL";"ALPHA KERI|ASHBOURNE EMOLLIENT|AVEENO|Balneol|DERMALO|DOUBLEBASE|E-905D|EMMOLATE|EMULSIDERM|GPPE EMOLLIENT|HEAVY LIQUID PETROLATUM|INS NO.905D|INS-905D|LACRI-LUBE|LIQ PARAF LIGHT|LIQUID PARAFFIN|LIQUID PETROLATUM|LUBRI-TEARS|MINERAL OIL|MINERAL OIL, HEAVY|MINERAL OIL,HEAVY|MINERAL OIL,REFINED|Neo-Cultol|Nujol|OILATUM JNR|PARAFFIN, LIQUID|PARAFFINUM LIQUIDUM|PETROLAGAR|PETROLATUM, LIQUID|RAE'S|ZEROLATUM|ZEROLATUM PLUS";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL26424";"TESMILIFENE";"TESMILIFENE";"Small molecule";"2.0";"283.41";"19";"40";"4.00";"12.47";"2";"0";"0";"8";"N";"0.73";"None";"9.33";"4.64";"2.72";"2";"MOL";"0";"21";"2";"0";"0";"283.1936";"-0.91";"BASE";"C19H25NO";"CCN(CC)CCOc1ccc(Cc2ccccc2)cc1";"NFIXBCVWIPOYCD-UHFFFAOYSA-N"
"CHEMBL2105705";"LUNACALCIPOL";"CTA-018|CTA018|LUNACALCIPOL|Lunacalcipol";"Small molecule";"2.0";"474.71";"1";"1";"5.80";"74.60";"4";"2";"1";"5";"N";"0.49";"None";"None";"3.77";"3.77";"0";"MOL";"0";"33";"4";"2";"1";"474.2804";"1.94";"NEUTRAL";"C28H42O4S";"C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)C/C=C/S(=O)(=O)C(C)(C)C)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O";"RFQHCLMGLJGZNV-UXXOMSPDSA-N"
"CHEMBL1272307";"SB-649868";"GSK649868|SB-649868";"Small molecule";"2.0";"477.56";"15";"85";"5.43";"75.44";"5";"1";"1";"5";"N";"0.42";"None";"0.45";"4.17";"4.17";"4";"MOL";"0";"34";"6";"1";"1";"477.1522";"-1.30";"NEUTRAL";"C26H24FN3O3S";"Cc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c2cccc3occc23)c(-c2ccc(F)cc2)s1";"ZJXIUGNEAIHSBI-IBGZPJMESA-N"
"CHEMBL3746388";"TERN-101";"LY-2562175|LY2562175|TERN-101";"Small molecule";"2.0";"540.45";"16";"118";"6.90";"80.73";"6";"1";"2";"7";"N";"0.27";"3.41";"4.41";"4.89";"2.61";"4";"MOL";"0";"37";"7";"1";"2";"539.1379";"-0.83";"ACID";"C28H27Cl2N3O4";"Cn1cc(C(=O)O)c2ccc(N3CCC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)cc21";"RPVDFHPBGBMWID-UHFFFAOYSA-N"
"CHEMBL1873475";"IBRUTINIB";"CRA-032765|IBRUTINIB|IMBRUVICA|PC-32765|PCI 32765|PCI-32765|PCI-32765-00";"Small molecule";"4.0";"440.51";"404";"1226";"4.22";"99.16";"7";"1";"0";"5";"N";"0.47";"None";"4.06";"3.63";"3.63";"4";"MOL";"0";"33";"8";"2";"0";"440.1961";"-0.80";"NEUTRAL";"C25H24N6O2";"C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1";"XYFPWWZEPKGCCK-GOSISDBHSA-N"
"CHEMBL1096";"AMLEXANOX";"AA-673|AMLEXANOX|AMOXANOX|APHTHEAL|Aphthasol|CHX 3673|CHX-3673|ELICS|SOLFA";"Small molecule";"4.0";"298.30";"43";"97";"2.75";"106.42";"5";"2";"0";"2";"N";"0.70";"4.31";"1.87";"3.65";"0.69";"3";"MOL";"0";"22";"6";"3";"0";"298.0954";"-0.11";"ACID";"C16H14N2O4";"CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1";"SGRYPYWGNKJSDL-UHFFFAOYSA-N"
"CHEMBL4650297";"HMPL-453";"HMPL-453";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108875";"TETANUS TOXOID";"TETANUS TOXOID";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4298057";"NIS-793";"NIS-793|NIS793|NISEVOKITUG";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2107960";"POISON IVY EXTRACT, ALUM PRECIPITATED";"AE-POISON IVY|Aqua Ivy, AP|EASTERN POISON IVY LEAF|POISON IVY|POISON IVY EXTRACT, ALUM PRECIPITATED|POISON IVY LEAF|RHUS RADICANS LEAF|Rhus Tox Antigen|TOXICODENDRON RADICANS LEAF";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL198362";"RIVAROXABAN";"BAY 59-7939|BAY-59-7939|JNJ-39039039|JNJ39039039|RIVAROXABAN|Xarelto";"Small molecule";"4.0";"435.89";"25";"158";"2.52";"88.18";"6";"1";"0";"5";"N";"0.78";"13.60";"None";"1.90";"1.90";"2";"MOL";"0";"29";"8";"1";"0";"435.0656";"-1.79";"NEUTRAL";"C19H18ClN3O5S";"O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1";"KGFYHTZWPPHNLQ-AWEZNQCLSA-N"
"CHEMBL1306";"TERCONAZOLE";"FUNGISTAT|Fungistat|Gyno-Terazol|NSC-331942|Panlomyc|R 42470|R-42,470|R-42470|TERAZOL 3|TERAZOL 7|TERCONAZOLE|TERCOSPOR|TERMAYAZOLE|TRIACONAZOLE|Terazol|Triaconazole";"Small molecule";"4.0";"532.47";"146";"405";"4.46";"64.88";"8";"0";"1";"8";"N";"0.42";"None";"8.41";"5.37";"4.33";"3";"MOL";"0";"36";"8";"0";"1";"531.1804";"-0.85";"NEUTRAL";"C26H31Cl2N5O3";"CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1";"BLSQLHNBWJLIBQ-OZXSUGGESA-N"
"CHEMBL1200421";"TECHNETIUM TC 99M MEBROFENIN";"99MTC-MEBROFENIN|Choletec|TECHNETIUM (99MTC) MEBROFENIN|TECHNETIUM TC 99M MEBROFENIN|TECHNETIUM TC-99M MEBROFENIN|TECHNETIUM TC-99M MEBROFENIN KIT|Technetium (99Mtc) Mebrofenin";"Small molecule";"4.0";"486.14";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"482.9541";"None";"None";"C15H19BrN2O5Tc";"";""
"CHEMBL5095387";"NVX-COV2373";"COVOVAX VACCINE PROTEIN ANTIGEN|NVX-COV2373|TAK-019";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095246";"KA-2507";"KA-2507|KA2507";"Small molecule";"2.0";"322.33";"";"";"1.72";"104.13";"7";"2";"0";"5";"N";"0.54";"9.05";"1.51";"0.53";"0.52";"3";"MOL";"0";"24";"8";"2";"0";"322.1178";"-1.01";"NEUTRAL";"C16H14N6O2";"O=C(NO)c1ccc(CN(c2cnccn2)c2cnccn2)cc1";"LXHMTDHBMRZSHJ-UHFFFAOYSA-N"
"CHEMBL917";"FLOXURIDINE";"5-FUDR|5-Fluoro-2-deoxyuridine|F.U.D.R.|FLOXURIDINE|FLUORURIDINE DEOXYRIBOSE|FUDR|NSC-27640";"Small molecule";"4.0";"246.19";"288";"1490";"-1.68";"104.55";"6";"3";"0";"2";"N";"0.58";"8.08";"None";"-1.32";"-1.40";"1";"MOL";"0";"17";"7";"3";"0";"246.0652";"0.70";"NEUTRAL";"C9H11FN2O5";"O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F";"ODKNJVUHOIMIIZ-RRKCRQDMSA-N"
"CHEMBL174";"AMPICILLIN";"AMFIPEN|AMINOBENZYLPENICILLIN|AMINOBENZYLPENICILLIN TRIHYDRATE|AMPICILLIN|AMPICILLIN (ANHYDROUS)|AMPICILLIN ANHYDROUS|AMPICILLIN HYDRATE|AMPICILLIN TRIHYDRATE|AMPICILLIN, ANHYDROUS|AMPICILLIN/AMPICILLIN TRIHYDRATE|AMPICILLINUM|AMPILAR|ANHYDROUS AMPICILLIN|AY-6108|Alpha-Aminobenzylpenicillin|Amcill|Ampicillin|BRITCIN|BRL-1341|NSC-528986|OMNIPEN (AMPICILLIN)|Omnipen|Omnipen-N|P-50|PENBRITIN|PFIZERPEN-A|POLY-CILLIN|PRINCIPEN '125'|PRINCIPEN '250'|PRINCIPEN '500'|Penbritin|Penbritin-S|Pfizerpen-A|Polycillin|Polycillin-N|Polycillin-Prb|Principen|Probampacin|REDICILIN|SEMICILLIN|TOKIOCILLIN|TOTACILLIN|Totacillin|Totacillin-N|ULTRABION|VIDOPEN|WY 5103";"Small molecule";"4.0";"349.41";"513";"7395";"0.32";"112.73";"5";"3";"0";"4";"N";"0.67";"3.24";"7.23";"-2.00";"-2.36";"1";"MOL";"0";"24";"7";"4";"0";"349.1096";"0.74";"ACID";"C16H19N3O4S";"CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O";"AVKUERGKIZMTKX-NJBDSQKTSA-N"
"CHEMBL1201095";"CHLORMERODRIN HG 197";"197HG|CHLORMERODRIN (197 HG)|CHLORMERODRIN (197HG)|CHLORMERODRIN HG 197|CHLORMERODRIN HG-197|CHLORMERODRIN, HG-197|Neohydrin-197";"Small molecule";"4.0";"363.58";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"368.0215";"None";"None";"C5H11ClHgN2O2";"";""
"CHEMBL2107074";"TECHNETIUM TC 99M EXAMETAZIME";"Ceretec|DRAX EXAMETAZIME|TC-99M HMPAO|TECHNETIUM (99MTC) EXAMETAZIME|TECHNETIUM TC 99M EXAMETAZIME|TECHNETIUM TC-99M EXAMETAZIME|TECHNETIUM TC-99M EXAMETAZIME KIT|Technetium (99Mtc) Exametazime|Technetium tc-99m exametazime kit";"Small molecule";"4.0";"384.27";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"382.0990";"None";"None";"C13H25N4O3Tc";"";""
"CHEMBL1201659";"CHLORPHENIRAMINE POLISTIREX";"CHLORPHENIRAMINE POLISTIREX|Chlorpheniramine polistirex";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4594240";"TECHNETIUM SESTAMIBI";"TECHNETIUM SESTAMIBI";"Small molecule";"4.0";"783.01";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"787.5014";"None";"None";"C36H72N6O6Tc";"";""
"CHEMBL2108373";"LAURETH 9";"AETHOXYSKLEROL|LAURETH 9|SCLEROVEIN";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108255";"ARTEGRAFT";"ARTEGRAFT";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2040682";"CICLESONIDE";"ALVESCO|ALVESCO 160|ALVESCO 80|BI54903|CICLESONIDE|Omnaris|RPR-251526|RPR251526|ZETONNA";"Small molecule";"4.0";"540.70";"11";"38";"4.70";"99.13";"7";"1";"1";"5";"N";"0.50";"None";"None";"5.32";"5.32";"0";"MOL";"0";"39";"7";"1";"1";"540.3087";"1.94";"NEUTRAL";"C32H44O7";"CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C";"LUKZNWIVRBCLON-GXOBDPJESA-N"
"CHEMBL2108642";"SENOFILCON A";"SENOFILCON A";"Small molecule";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201535";"PHENYLPROPANOLAMINE POLISTIREX";"PHENYLPROPANOLAMINE POLISTIREX|Phenylpropanolamine polistirex";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3392049";"PYRITHIONE ZINC";"Head & Shoulders Conditioner|NSC-290409|PYRITHIONE ZINC|PYRITHIONE ZINC DERIVATIVE|REVLON ZP11|ZINC PYRIDINETHIONE|ZINC PYRITHIONE|ZINC PYRITHONE|ZINCPOLYANEMINE";"Small molecule";"4.0";"317.71";"38";"69";"1.45";"25.16";"3";"1";"0";"0";"Y";"0.42";"8.24";"None";"0.90";"0.85";"1";"MOL";"0";"8";"2";"1";"0";"127.0092";"-0.57";"NEUTRAL";"C10H8N2O2S2Zn";"[O-]n1ccccc1=S.[O-]n1ccccc1=S.[Zn+2]";"PICXIOQBANWBIZ-UHFFFAOYSA-N"
"CHEMBL2108101";"SPEARMINT";"AE-SPEARMINT|B1434|BUSH MINT WHOLE|CURLED MINT|FEMA NO. 3030|FEMA NO. 3031|GREEN MINT|MENTHA CORDIFOLIA TOP|MENTHA CRISPATA TOP|MENTHA LONGIFOLIA TOP|MENTHA SPICATA|MENTHA SPICATA LEAF|MENTHA SPICATA TOP|MENTHA VIRIDIS|MENTHA VIRIDIS (SPEARMINT) LEAF|MENTHA VIRIDIS TOP|SPEARMINT|SPEARMINT HERB WHOLE|SPEARMINT WHOLE|SPEARMINT, DRIED|SPEARMINT, FRESH|SPEARMINT,DRIED|SPEARMINT,FRESH";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201779";"BENZYLPENICILLOYL POLYLYSINE";"BENZYL PENICILLOYL-POLYLYSINE|BENZYLPENICILLOYL OCTA-L-LYSINE|BENZYLPENICILLOYL POLYLYSINE|BENZYLPENICILLOYL-POLYLYSINE|Benzylpenicilloyl polylysine|CILLIGEN|PENICILLOYL POLYLYSINE|Pre-Pen|TESTARPEN";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL98123";"PAPAVERINE HYDROCHLORIDE";"ARTEGODAN|CARDOVERINA|NSC-35443|PAPAVER HCL|PAPAVERINE HCL|PAPAVERINE HYDROCHLORIDE|PAPAVERINI HYDROCHLORIDUM|Pavabid|VASORIN";"Small molecule";"4.0";"375.85";"117";"191";"3.86";"49.81";"5";"0";"0";"6";"N";"0.68";"None";"6.03";"3.08";"3.06";"3";"MOL";"0";"25";"5";"0";"0";"339.1471";"0.12";"NEUTRAL";"C20H22ClNO4";"COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.Cl";"UOTMYNBWXDUBNX-UHFFFAOYSA-N"
"CHEMBL386630";"TESTOSTERONE";"ANDROPATCH|AXIRON|Androderm|Androgel|Androgel 1%|Delatestryl|FORTESTA|INTRINSA|NATESTO|NSC-9700|STRIANT|STRIANT SR|TESTIM|TESTODERM|TESTODERM TTS|TESTOGEL|TESTOPATCH|TESTOPEL|TESTORAL|TESTOSTERONE|TESTOSTERONE CIII|TOSTRAN|Testim|Testim 1%|Testosterone|VOGELXO";"Small molecule";"4.0";"288.43";"211";"1472";"3.88";"37.30";"2";"1";"0";"0";"N";"0.73";"None";"None";"3.37";"3.37";"0";"MOL";"0";"21";"2";"1";"0";"288.2089";"2.52";"NEUTRAL";"C19H28O2";"C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O";"MUMGGOZAMZWBJJ-DYKIIFRCSA-N"
"CHEMBL607";"MEPERIDINE";"IDS-NP-001|ISONIPECAINE|MEPERIDINE|MEPERIDOL|Meperidine|PETHANOL|PETHIDINE|PETHIDINE DBL|PETHIDINETER|RENAUDIN";"Small molecule";"4.0";"247.34";"34";"113";"2.21";"29.54";"3";"0";"0";"3";"Y";"0.77";"None";"8.16";"2.46";"1.63";"1";"MOL";"0";"18";"3";"0";"0";"247.1572";"-0.56";"NEUTRAL";"C15H21NO2";"CCOC(=O)C1(c2ccccc2)CCN(C)CC1";"XADCESSVHJOZHK-UHFFFAOYSA-N"
"CHEMBL562";"GRISEOFULVIN";"FULCIN|FULCIN 125|FULCIN 500|FULSOVIN|FULVICIN P/G|FULVICIN P/G 165|FULVICIN P/G 330|Fulvicin|Fulvicin-P/G|Fulvicin-U/F|GRISACTIN ULTRA|GRISACTIN V|GRISEOFULVIN|GRISEOFULVIN MICROSIZE|GRISEOFULVIN PERMEABILITY DIAMETER|GRISEOFULVIN, MICROCRYSTALLINE|GRISEOFULVIN, MICROSIZE|GRISEOFULVIN, ULTRAMICROCRYSTALLINE|GRISEOFULVIN, ULTRAMICROSIZE|GRISEOFULVIN,MICROSIZE|GRISEOFULVIN,ULTRAMICROSIZE|GRISEOFULVINUM|GRISOL AF|Grifulvin|Grifulvin V|Gris-PEG|Grisactin|Griseofulvin|Grivate|NSC-34533|NSC-755822|ULTRAGRIS-165|ULTRAGRIS-330";"Small molecule";"4.0";"352.77";"235";"2903";"2.81";"71.06";"6";"0";"0";"3";"N";"0.83";"None";"None";"2.17";"2.17";"1";"MOL";"0";"24";"6";"0";"0";"352.0714";"1.95";"NEUTRAL";"C17H17ClO6";"COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O";"DDUHZTYCFQRHIY-RBHXEPJQSA-N"
"CHEMBL2108388";"FERUCARBOTRAN";"FERUCARBOTRAN|ZK 132281";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3989559";"PANTOPRAZOLE SODIUM";"CONTROLOC CONTROL|PANTOPRAZOLE (AS SODIUM)|PANTOPRAZOLE SODIUM|PANTOPRAZOLE SODIUM HYDRATE|PANTOPRAZOLE SODIUM SESQUIHYDRATE|PANTOZOL CONTROL|PROTONIX IV|Protonix|SOMAC CONTROL";"Small molecule";"4.0";"423.37";"2";"2";"2.88";"92.32";"6";"1";"0";"7";"N";"0.63";"9.54";"3.55";"2.18";"2.17";"3";"MOL";"0";"26";"7";"1";"0";"383.0751";"-0.88";"NEUTRAL";"C16H16F2N3NaO5S";"COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[n-]2)c1OC.O.[Na+]";"CGJRLPRCWSHOFU-UHFFFAOYSA-N"
"CHEMBL1201037";"EFLORNITHINE HYDROCHLORIDE";"DFMO HCL|DIFLUROMETHYLORNITHINE|EFLORNITHINE HCL|EFLORNITHINE HYDROCHLORIDE|EFLORNITHINE HYDROCHLORIDE MONOHYDRATE|MDL 71,782 A|MDL-71782-A|MDL-71782A|NSC-270295|NSC-337250|Ornidyl|RMI-71782-A|Vaniqa";"Small molecule";"4.0";"236.65";"7";"7";"-0.23";"89.34";"3";"3";"0";"5";"N";"0.55";"2.19";"10.20";"-2.91";"-3.13";"0";"MOL";"0";"12";"4";"5";"0";"182.0867";"0.78";"ZWITTERION";"C6H15ClF2N2O3";"Cl.NCCCC(N)(C(=O)O)C(F)F.O";"FJPAMFNRCFEGSD-UHFFFAOYSA-N"
"CHEMBL2105753";"DEXMECAMYLAMINE HYDROCHLORIDE";"DEXMECAMYLAMINE HYDROCHLORIDE|NIH-11008|TC-5214";"Small molecule";"3.0";"203.76";"";"";"2.42";"12.03";"1";"1";"0";"1";"Y";"0.63";"None";"10.88";"2.37";"-0.67";"0";"MOL";"0";"12";"1";"1";"0";"167.1674";"1.56";"BASE";"C11H22ClN";"CN[C@@]1(C)[C@@H]2CC[C@@H](C2)C1(C)C.Cl";"PKVZBNCYEICAQP-GSTSRXQZSA-N"
"CHEMBL2151437";"AZD0328";"AZD 0328|AZD-0328|AZD0328";"Small molecule";"2.0";"216.28";"9";"13";"1.48";"25.36";"3";"0";"0";"0";"Y";"0.66";"None";"8.28";"1.53";"0.60";"1";"MOL";"0";"16";"3";"0";"0";"216.1263";"0.68";"NEUTRAL";"C13H16N2O";"c1cnc2c(c1)C[C@@]1(CN3CCC1CC3)O2";"OCKIPDMKGPYYJS-ZDUSSCGKSA-N"
"CHEMBL205596";"CHOLIC ACID";"CHOLALIC ACID|CHOLIC ACID|Cholbam|Cholic Acid|E1000|Kolbam|NSC-6135|Orphacol";"Small molecule";"4.0";"408.58";"160";"719";"3.45";"97.99";"4";"4";"0";"4";"N";"0.57";"4.48";"None";"2.48";"-0.35";"0";"MOL";"0";"29";"5";"4";"0";"408.2876";"2.78";"ACID";"C24H40O5";"C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C";"BHQCQFFYRZLCQQ-OELDTZBJSA-N"
"CHEMBL4597194";"TECHNETIUM  BICISATE";"";"Small molecule";"4.0";"434.44";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"432.9877";"None";"None";"C12H20N2O5S2Tc";"";""
"CHEMBL2110554";"TECHNETIUM ETIDRONATE";"";"Small molecule";"4.0";"304.03";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"302.8809";"None";"None";"C2H8O7P2Tc";"";""
"CHEMBL2108782";"POLYPROPYLENE GLYCOL";"POLYPROPYLENE GLYCOL";"Small molecule";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2110559";"TECHNETIUM PYROPHOSPHATE";"";"Small molecule";"4.0";"275.97";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"1";"None";"None";"None";"None";"274.8496";"None";"None";"H4O7P2Tc";"";""
"CHEMBL2110570";"TECHNETIUM GLUCEPTATE";"";"Small molecule";"4.0";"324.18";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"322.9752";"None";"None";"C7H14O8Tc";"";""
"CHEMBL282042";"SAQUINAVIR MESYLATE";"FORTOVASE|Invirase|RO 31-8959/003|RO-318959003|Ro-31-8959-003|SAQUINAVIR MESILATE|SAQUINAVIR MESYLATE|SAQUINAVIR METHANESULFONATE SALT";"Small molecule";"4.0";"766.96";"44";"105";"3.09";"166.75";"7";"5";"1";"12";"N";"0.20";"13.61";"8.47";"3.16";"2.05";"3";"MOL";"0";"49";"11";"6";"3";"670.3843";"-0.04";"NEUTRAL";"C39H54N6O8S";"CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1.CS(=O)(=O)O";"IRHXGOXEBNJUSN-YOXDLBRISA-N"
"CHEMBL2108620";"LOTRAFILCON B";"LOTRAFILCON B";"Small molecule";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4594222";"TECHNETIUM TC 99M TEBOROXIME";"Cardiotec|SQ 30217|SQ-30217|TECHNETIUM (99MTC) TEBOROXIME|TECHNETIUM (99MTC)TEBOROXIME|TECHNETIUM TC 99M TEBOROXIME|TECHNETIUM TC-99M TEBOROXIME|TECHNETIUM TC-99M TEBOROXIME KIT";"Small molecule";"4.0";"582.65";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"580.0994";"None";"None";"C19H29BClN6O6Tc";"";""
"CHEMBL2108519";"LIVER EXTRACT";"LIVER EXTRACT|LIVER EXTRACTS|PABYRN";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1200452";"INDIUM IN 111 OXYQUINOLINE";"INDIUM (111 IN) OXYQUINOLINE|INDIUM (111IN) OXINE|INDIUM IN 111 OXYQUINOLINE|INDIUM IN-111 OXINE|INDIUM IN-111 OXYQUINOLINE|Indium Oxine|Indium Oxine In 111|Indium in-111 oxyquinoline";"Small molecule";"4.0";"543.36";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"547.0387";"None";"None";"C27H18InN3O3";"";""
"CHEMBL2108268";"CELLULOSE, OXIDIZED";"CELLULOSE, ABSORBABLE|CELLULOSE, OXIDIZED|OXIDISED CELLULOSE|OXYCEL|SURGICEL";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3707230";"MERCURY, AMMONIATED";"ADAMSONS|AMINOMERCURIC CHLORIDE|AMMONIATED MERCURIC CHLORIDE|AMMONIATED MERCURY|MERCURIC AMIDOCHLORIDE|MERCURIC AZANIDE CHLORIDE|MERCURIC CHLORIDE, AMMONIATED|MERCURIUS PRAECIPITATUS ALBUS|MERCURY AMIDE CHLORIDE|MERCURY, AMMONIATED|MERCURY,AMMONIATED|WHITE MERCURIC PRECIPITATE";"Small molecule";"4.0";"252.07";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"1";"None";"None";"None";"None";"252.9582";"None";"None";"H2ClHgN";"";""
"CHEMBL2108834";"BELLADONNA ROOT";"ATROPA BELLA-DONNA ROOT|ATROPA BELLADONNA POWDER|ATROPA BELLADONNA ROOT|BELLAD|BELLADONNA ROOT|BELLADONNA, RADIX|BELLADONNAE RADIX|DEADLY NIGHTSHADE ROOT";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2109035";"ICHTHAMMOL";"AMMONIUM BITUMINOSULFONATE|AMMONIUM BITUMINOSULPHONATE|AMMONIUM ICHTHOSULFONATE|AMMONIUM SULFOICHTHYOLATE|ICHTHAMMOL|ICHTHAMMOLUM|ICHTHYOLUM|Ichthymall";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4298128";"ELEXACAFTOR";"3-PYRIDINECARBOXAMIDE, N-((1,3-DIMETHYL-1H-PYRAZOL-4-YL)SULFONYL)-6-(3-(3,3,3-TRIFLUORO-2,2-DIMETHYLPROPOXY)-1H-PYRAZOL-1-YL)-2-((4S)-2,2,4-TRIMETHYL-1-PYRROLIDINYL)-|ELEXACAFTOR|VX-445";"Small molecule";"4.0";"597.66";"";"";"4.02";"124.24";"10";"1";"1";"8";"N";"0.41";"4.10";"2.09";"5.04";"4.10";"3";"MOL";"0";"41";"11";"1";"2";"597.2345";"-1.18";"ACID";"C26H34F3N7O4S";"Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC(C)(C)C(F)(F)F)n2)nc1N1C[C@@H](C)CC1(C)C";"MVRHVFSOIWFBTE-INIZCTEOSA-N"
"CHEMBL3545130";"GALYFILCON A";"GALYFILCON A";"Small molecule";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2107480";"PENTETATE INDIUM DISODIUM IN 111";"INDIUM (IN111) DISODIUM PENTETATE|INDIUM IN-111 PENTETATE DISODIUM|MPI INDIUM DTPA IN 111|PENTETATE INDIUM DISODIUM IN 111|PENTETATE INDIUM DISODIUM IN-111|PENTETATE INDIUM DISODIUM, IN-111|PENTETATE INDIUM DISODIUM,IN-111";"Small molecule";"4.0";"611.29";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"614.9585";"None";"None";"C14H21CaInN3Na3O10";"";""
"CHEMBL2110572";"TECHNETIUM SUCCIMER";"";"Small molecule";"4.0";"280.22";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"278.8771";"None";"None";"C4H6O4S2Tc";"";""
"CHEMBL3716552";"BMS-986141";"BMS-986141|UDM-003183";"Small molecule";"2.0";"561.65";"13";"52";"5.63";"104.22";"11";"0";"3";"8";"N";"0.24";"None";"2.11";"4.89";"4.89";"6";"MOL";"0";"39";"10";"0";"2";"561.1141";"-1.45";"NEUTRAL";"C27H23N5O5S2";"COc1cc(OCc2csc(-c3ccc(C(=O)N(C)C)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1";"KEEBLYWBELVGPQ-UHFFFAOYSA-N"
"CHEMBL4533605";"ZIDEBACTAM";"WCK 5107|WCK-5107|WCK5107|ZIDEBACTAM|ZIDEBACTAM, (-)-|Zidebactam";"Small molecule";"3.0";"391.41";"7";"24";"-1.86";"157.38";"7";"4";"0";"4";"N";"0.32";"-1.97";"9.16";"-3.31";"-3.32";"0";"MOL";"0";"26";"12";"4";"1";"391.1162";"-0.66";"ZWITTERION";"C13H21N5O7S";"O=C(NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)[C@@H]1CCCNC1";"YCZPXRQPDCXTIO-BBBLOLIVSA-N"
"CHEMBL2110565";"TECHNETIUM OXIDRONATE";"";"Small molecule";"4.0";"290.00";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"288.8652";"None";"None";"CH6O7P2Tc";"";""
"CHEMBL4297401";"CALDARET MONOHYDRATE";"CALDARET MONOHYDRATE|MCC-135";"Small molecule";"2.0";"274.34";"";"";"0.65";"69.64";"4";"2";"0";"2";"N";"0.76";"-1.72";"8.84";"0.02";"0.01";"1";"MOL";"0";"17";"5";"2";"0";"256.0882";"-1.10";"ZWITTERION";"C11H18N2O4S";"Cc1ccc(N2CCNCC2)c(S(=O)(=O)O)c1.O";"ZRQKZWAOIRVBFD-UHFFFAOYSA-N"
"CHEMBL129482";"(+)-EPICATECHIN";"(+)-EPICATECHIN|Epicatechin";"Small molecule";"2.0";"290.27";"22";"50";"1.55";"110.38";"6";"5";"0";"1";"N";"0.51";"9.00";"None";"1.80";"1.78";"2";"MOL";"0";"21";"6";"5";"0";"290.0790";"2.30";"NEUTRAL";"C15H14O6";"Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)C2";"PFTAWBLQPZVEMU-ZFWWWQNUSA-N"
"CHEMBL2043025";"TMC-647055";"TMC-647055|TMC647055";"Small molecule";"2.0";"606.75";"21";"144";"4.16";"110.18";"7";"1";"1";"2";"N";"0.47";"4.16";"None";"3.36";"2.42";"3";"MOL";"0";"43";"10";"1";"1";"606.2512";"-0.08";"ACID";"C32H38N4O6S";"COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C1=O";"UOBYJVFBFSLCTQ-UHFFFAOYSA-N"
"CHEMBL2346738";"DIPRAGLURANT";"ADX-48621|ADX48621|DIPRAGLURANT|Dipraglurant";"Small molecule";"2.0";"265.29";"5";"7";"2.85";"30.19";"3";"0";"0";"2";"Y";"0.67";"None";"6.29";"2.95";"2.92";"3";"MOL";"0";"20";"3";"0";"0";"265.1015";"-1.87";"NEUTRAL";"C16H12FN3";"Fc1ccc2nc(CCC#Cc3ccccn3)cn2c1";"LZXMUJCJAWVHPZ-UHFFFAOYSA-N"
"CHEMBL1200675";"TOREMIFENE CITRATE";"FC-1157A|Fareston|NSC-613680|TOREMIFENE CITRATE";"Small molecule";"4.0";"598.09";"80";"115";"6.22";"12.47";"2";"0";"1";"9";"N";"0.31";"None";"8.76";"6.27";"4.89";"3";"MOL";"0";"29";"2";"0";"1";"405.1859";"-0.44";"BASE";"C32H36ClNO8";"CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O";"IWEQQRMGNVVKQW-OQKDUQJOSA-N"
"CHEMBL4650685";"VIPIVOTIDE TETRAXETAN GALLIUM";"";"Small molecule";"2.0";"1108.85";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"1107.4040";"None";"None";"C49H68GaN9O16";"";""
"CHEMBL1201502";"FERUMOXIDES";"AMI-25|ENDOREM|FERIDEX I.V.|FERUMOXIDES|Feridex|Ferumoxides";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1616046";"HYPOCHLOROUS ACID";"COMFOSY|EPICYN HYDROGEL|HYPOCHLOROUS ACID";"Small molecule";"4.0";"52.46";"";"";"0.13";"20.23";"1";"1";"0";"0";"Y";"0.42";"7.93";"None";"0.32";"0.21";"0";"MOL";"0";"2";"1";"1";"0";"51.9716";"-0.04";"NEUTRAL";"HClO";"OCl";"QWPPOHNGKGFGJK-UHFFFAOYSA-N"
"CHEMBL1621346";"TANSHINONE IIA SULFONATE";"";"Small molecule";"2.0";"374.41";"";"";"3.49";"101.65";"5";"1";"0";"1";"N";"0.61";"-3.91";"None";"1.70";"1.43";"2";"MOL";"0";"26";"6";"1";"0";"374.0824";"1.54";"ACID";"C19H18O6S";"Cc1c(S(=O)(=O)O)oc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C";"UJCACMLMPLLRGW-UHFFFAOYSA-N"
"CHEMBL2110372";"RANITIDINE HYDROCHLORIDE";"AH 19065|AH-19065|AZANTAC|DUMORAN|GAVILAST|GAVILAST-P|HISTAC|RACIRAN 150|RACIRAN 300|RANICALM|RANIPLEX|RANITIC|RANITIDINE HCL|RANITIDINE HYDROCHLORIDE|RANITIL|RANTEC|RANZAC|TALADINE|VIVATAK|ZAEDOC 150|ZAEDOC 300|ZANTAC 150|ZANTAC 25|ZANTAC 300|ZANTAC 75|ZANTAC 75 DISSOLVE|ZANTAC 75 RELIEF|ZANTAC 75 RELIEF DISSOLVE|Zantac";"Small molecule";"4.0";"350.87";"4";"9";"1.46";"83.58";"7";"2";"0";"10";"N";"0.38";"None";"7.80";"0.99";"0.45";"1";"MOL";"0";"21";"7";"2";"0";"314.1413";"-1.29";"NEUTRAL";"C13H23ClN4O3S";"CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1.Cl";"GGWBHVILAJZWKJ-UHFFFAOYSA-N"
"CHEMBL1200972";"CHLOPHEDIANOL HYDROCHLORIDE";"BAYER-186|CHLOPHEDIANOL HCL|CHLOPHEDIANOL HYDROCHLORIDE|CLOFEDANOL HYDROCHLORIDE|COLDRIN|PECTOLITAN|SK-74|SL 501|SL-501|ULONE";"Small molecule";"4.0";"326.27";"";"";"3.53";"23.47";"2";"1";"0";"5";"N";"0.91";"13.18";"8.87";"3.46";"1.97";"2";"MOL";"0";"20";"2";"1";"0";"289.1233";"-0.79";"BASE";"C17H21Cl2NO";"CN(C)CCC(O)(c1ccccc1)c1ccccc1Cl.Cl";"XYGSFNHCFFAJPO-UHFFFAOYSA-N"
"CHEMBL507282";"DENUFOSOL";"DENUFOSOL";"Small molecule";"3.0";"773.32";"3";"5";"-2.87";"390.27";"21";"9";"3";"14";"N";"0.09";"0.59";"None";"-4.80";"-14.30";"2";"MOL";"0";"48";"26";"10";"3";"773.0149";"1.03";"ACID";"C18H27N5O21P4";"Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)O2)c(=O)n1";"FPNPSEMJLALQSA-MIYUEGBISA-N"
"CHEMBL3989512";"SOBLIDOTIN";"AURISTATIN PE|SOBLIDOTIN|TZT-1027";"Small molecule";"2.0";"701.99";"1";"1";"3.99";"120.52";"7";"2";"1";"20";"N";"0.21";"12.70";"8.03";"4.40";"3.68";"1";"MOL";"0";"50";"11";"2";"2";"701.5091";"0.57";"NEUTRAL";"C39H67N5O6";"CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NCCc1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C";"DZMVCVHATYROOS-ZBFGKEHZSA-N"
"CHEMBL382300";"ORTATAXEL";"BAY 59-8862|BAY-59-8862|IDN 5109|IDN-5109|ORTATAXEL|SB-T 101131|SB-T-101131";"Small molecule";"2.0";"871.93";"13";"25";"3.66";"245.82";"17";"3";"2";"10";"N";"0.17";"11.84";"None";"4.13";"4.13";"1";"MOL";"0";"62";"18";"3";"2";"871.3626";"1.82";"NEUTRAL";"C44H57NO17";"CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]34OC(=O)O[C@H]3[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C1C4(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O";"BWKDAMBGCPRVPI-ZQRPHVBESA-N"
"CHEMBL4297315";"PCI-27483";"CRA-027483|PCI-27483";"Small molecule";"2.0";"596.58";"";"";"0.83";"282.87";"9";"9";"2";"10";"N";"0.09";"3.21";"11.54";"-1.64";"-3.64";"4";"MOL";"0";"42";"15";"11";"3";"596.1325";"-0.37";"ZWITTERION";"C26H24N6O9S";"N=C(N)c1ccc2nc(-c3cc(CC(=O)N[C@@H](CC(=O)O)C(=O)O)cc(-c4cc(S(N)(=O)=O)ccc4O)c3O)[nH]c2c1";"WDJHHCAKBRKCLW-IBGZPJMESA-N"
"CHEMBL4297293";"JNJ-18038683";"JNJ-18038683";"Small molecule";"2.0";"529.98";"";"";"3.94";"29.85";"3";"1";"0";"3";"N";"0.78";"None";"9.90";"4.34";"1.91";"3";"MOL";"0";"24";"3";"1";"0";"337.1346";"-1.26";"BASE";"C26H28ClN3O7";"Clc1ccc(-c2nn(Cc3ccccc3)c3c2CCNCC3)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O";"DIQZMBPDLFAJLK-UHFFFAOYSA-N"
"CHEMBL3670800";"LAZUCIRNON";"AKST-4290|AKST4290|ALK-429|ALK-4290|ALK429|ALK4290|BI144807|LAZUCIRNON";"Small molecule";"2.0";"512.05";"1";"1";"3.65";"85.85";"5";"1";"1";"6";"N";"0.64";"11.69";"7.71";"2.44";"1.96";"2";"MOL";"0";"36";"8";"1";"1";"511.2350";"-1.71";"NEUTRAL";"C27H34ClN5O3";"Cc1cc(C(=O)N(C)C)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1";"DWKNOLCXIFYNFV-HSZRJFAPSA-N"
"CHEMBL2107943";"POLIDEXIDE SULFATE";"DEAE-SEPHADEX|POLIDEXIDE|POLIDEXIDE SULFATE";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201480";"POLYTETRAFLUOROETHYLENE";"POLYTETRAFLUOROETHYLENE";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201517";"PERFLUOROPOLYMETHYLISOPROPYL ETHER";"PERFLUOROPOLYMETHYLISOPROPYL ETHER|Perfluoropolymethylisopropyl ether";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201094";"COBALTOUS CHLORIDE CO 60";"60CO|COBALT CHLORIDE ((SUP 60)COCL2)|COBALT CHLORIDE (60COCL2)|COBALT CHLORIDE CO 60|COBALT CHLORIDE CO-60|COBALT CHLORIDE, CO-60|COBALT-60 DICHLORIDE|COBALTOUS CHLORIDE CO 60|COBALTOUS CHLORIDE CO-60|Cobatope-60";"Small molecule";"4.0";"130.84";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"1";"None";"None";"None";"None";"128.8709";"None";"None";"Cl2Co";"";""
"CHEMBL1201503";"FERUMOXSIL";"AMI-121|FERUMOXSIL|Ferumoxsil|Gastromark";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1401367";"PIPENZOLATE BROMIDE";"JB-323|NSC-4347|PIPENZOLATE BROMIDE|PIPENZOLATE METHYLBROMIDE|PIPENZOLONE BROMIDE|Piptal";"Small molecule";"4.0";"434.37";"12";"24";"3.09";"46.53";"3";"1";"0";"5";"N";"0.66";"11.05";"None";"-0.62";"-0.62";"2";"MOL";"0";"26";"4";"1";"0";"354.2064";"0.24";"NEUTRAL";"C22H28BrNO3";"CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-]";"XEDCWWFPZMHXCM-UHFFFAOYSA-M"
"CHEMBL1201582";"TETANUS IMMUNE GLOBULIN";"BayTet|HUMOTET|Homo-Tet|Immu-Tetanus|LIBERIM T|TET IMGLOB|TETABULIN|TETANUS IMMUNE GLOBULIN|TETANUS IMMUNE GLOBULIN (HUMAN)|TETANUS IMMUNE GLOBULIN HUMAN|TETANUS IMMUNE GLOBULIN, HUMAN|TETANUS IMMUNE GLOBULIN,HUMAN|TETANUS IMMUNE HUMAN GLOBULIN|TETANUS IMMUNOGLOBULIN|Tetanus immune globulin ( human )";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"SEQ";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL87563";"GABEXATE";"GABEXATE|GABEXATE MESILATE";"Small molecule";"3.0";"321.38";"27";"40";"1.81";"114.50";"5";"3";"0";"9";"N";"0.21";"None";"12.13";"2.10";"-0.32";"1";"MOL";"0";"23";"7";"4";"0";"321.1689";"-0.14";"BASE";"C16H23N3O4";"CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)N)cc1";"YKGYIDJEEQRWQH-UHFFFAOYSA-N"
"CHEMBL4802161";"DALPICICLIB";"DALPICICLIB|SHR-6390";"Small molecule";"2.0";"446.56";"1";"2";"4.02";"101.80";"8";"2";"0";"5";"N";"0.57";"10.44";"9.79";"2.76";"0.76";"3";"MOL";"0";"33";"8";"2";"0";"446.2430";"-0.64";"BASE";"C25H30N6O2";"CC(=O)c1c(C)c2cnc(Nc3ccc(C4CCNCC4)cn3)nc2n(C2CCCC2)c1=O";"SGJLSPUSUBJWHO-UHFFFAOYSA-N"
"CHEMBL3918017";"SELETRACETAM";"SELETRACETAM|UCB 44212|UCB-44212";"Small molecule";"3.0";"232.23";"2";"2";"0.88";"63.40";"2";"1";"0";"4";"N";"0.78";"None";"None";"0.09";"0.09";"0";"MOL";"0";"16";"4";"2";"0";"232.1023";"-0.27";"NEUTRAL";"C10H14F2N2O2";"CC[C@@H](C(N)=O)N1C[C@H](C=C(F)F)CC1=O";"ANWPENAPCIFDSZ-RQJHMYQMSA-N"
"CHEMBL4297520";"OGLEMILAST";"GRC 3845|OGLEMILAST";"Small molecule";"2.0";"516.31";"4";"7";"5.51";"110.53";"6";"2";"2";"6";"N";"0.35";"9.36";"2.40";"3.38";"3.37";"4";"MOL";"0";"33";"8";"2";"2";"514.9921";"-1.26";"NEUTRAL";"C20H13Cl2F2N3O5S";"CS(=O)(=O)Nc1ccc2oc3c(OC(F)F)ccc(C(=O)Nc4c(Cl)cncc4Cl)c3c2c1";"OKFDRAHPFKMAJH-UHFFFAOYSA-N"
"CHEMBL1626223";"PYRANTEL";"KONVERMEX|PYRANTEL";"Small molecule";"4.0";"206.31";"5";"26";"2.50";"15.60";"3";"0";"0";"2";"Y";"0.73";"None";"10.71";"1.96";"-0.40";"1";"MOL";"0";"14";"2";"0";"0";"206.0878";"-1.36";"BASE";"C11H14N2S";"CN1CCCN=C1/C=C/c1cccs1";"YSAUAVHXTIETRK-AATRIKPKSA-N"
"CHEMBL3989405";"ALEXITOL SODIUM";"ACTAL|ALEXITOL SODIUM";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201313";"CHLOPHEDIANOL";"ANTITUSSIN|CLOFEDANOL|Chlophedianol|NSC-113595|TUSSISTOP";"Small molecule";"4.0";"289.81";"5";"5";"3.53";"23.47";"2";"1";"0";"5";"N";"0.91";"13.18";"8.87";"3.46";"1.97";"2";"MOL";"0";"20";"2";"1";"0";"289.1233";"-0.79";"BASE";"C17H20ClNO";"CN(C)CCC(O)(c1ccccc1)c1ccccc1Cl";"WRCHFMBCVFFYEQ-UHFFFAOYSA-N"
"CHEMBL2104786";"PANTETHINE";"D-PANTETHINE|NSC-759269|PANTETHINE";"Small molecule";"3.0";"554.73";"1";"1";"-1.63";"197.32";"10";"8";"2";"19";"N";"0.07";"12.38";"None";"-3.38";"-3.38";"0";"MOL";"0";"36";"12";"8";"3";"554.2444";"-0.02";"NEUTRAL";"C22H42N4O8S2";"CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO";"DJWYOLJPSHDSAL-ROUUACIJSA-N"
"CHEMBL1201726";"UNDECOYLIUM CHLORIDE IODINE COMPLEX";"UNDECOYLIUM CHLORIDE IODINE COMPLEX";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL101253";"VATALANIB";"BAY-86-5127|CGP-79787|K-222584|NVP-PTK787|PTK-787|PTK787|VATALANIB|VATALANIB SUCCINATE|Vatalanib|ZK-222584|ZK222584";"Small molecule";"3.0";"346.82";"518";"1558";"5.01";"50.70";"4";"1";"1";"4";"N";"0.56";"None";"4.95";"4.15";"4.15";"4";"MOL";"0";"25";"4";"1";"1";"346.0985";"-1.18";"NEUTRAL";"C20H15ClN4";"Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1";"YCOYDOIWSSHVCK-UHFFFAOYSA-N"
"CHEMBL2104118";"CYANOCOBALAMIN CO 60";"60CO|COBALT (60CO) CYANOCOBALAMIN|CYANOCOBALAMIN (60 CO)|CYANOCOBALAMIN (60CO)|CYANOCOBALAMIN CO 60|CYANOCOBALAMIN CO-60|CYANOCOBALAMIN, CO-60|RADIOACTIVE 60CO VITAMIN B12|Racobalamin-60|Rubratope-60|VITAMIN B12, CO-60";"Small molecule";"4.0";"1357.40";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"1355.5752";"None";"None";"C63H89CoN14O14P";"";""
"CHEMBL2108247";"CLOVE OIL";"CARYOPHYLII FLORIS AETHEROLEUM|CLOVE OIL|FEMA NO. 2323|OLEUM CARYOPHYLII";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201626";"CHYMOPAPAIN";"BAX 1526|BAX-1526|CHYMOPAPAIN|Chymodiactin|Discase|NSC-107079";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201212";"MIDODRINE";"MIDODRINE|ST 1085|ST-1085";"Small molecule";"4.0";"254.29";"11";"48";"-0.19";"93.81";"5";"3";"0";"6";"N";"0.65";"13.77";"8.14";"-0.95";"-1.76";"1";"MOL";"0";"18";"6";"4";"0";"254.1267";"-0.59";"NEUTRAL";"C12H18N2O4";"COc1ccc(OC)c(C(O)CNC(=O)CN)c1";"PTKSEFOSCHHMPD-UHFFFAOYSA-N"
"CHEMBL3545228";"JTS-653";"JTS-653|JTS653";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1095930";"CEFUROXIME AXETIL";"CCI 15641|CCI-15641|CEFURAX|CEFUROXIME (AS AXETIL)|CEFUROXIME 1-ACETOXYETHYL ESTER|CEFUROXIME AXETIL|CEPAZINE|CETOXIL|CUROCEF|Ceftin|ELOBACT|NOVADOR|NOVOCEF|NSC-758677|ORAXIM|ZINAT|ZINNAT";"Small molecule";"4.0";"510.48";"18";"100";"-0.17";"189.06";"12";"2";"2";"9";"N";"0.15";"10.92";"None";"-0.43";"-0.43";"1";"MOL";"0";"35";"14";"3";"2";"510.1057";"0.22";"NEUTRAL";"C20H22N4O10S";"CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CS[C@H]12)c1ccco1";"KEJCWVGMRLCZQQ-YJBYXUATSA-N"
"CHEMBL458876";"AMDOXOVIR";"(-)-DAPD|AMDOXOVIR|DAPD";"Small molecule";"2.0";"252.23";"11";"42";"-1.15";"134.33";"9";"3";"0";"2";"N";"0.61";"13.85";"5.83";"-0.76";"-0.77";"2";"MOL";"0";"18";"9";"5";"0";"252.0971";"0.32";"NEUTRAL";"C9H12N6O3";"Nc1nc(N)c2ncn([C@H]3CO[C@@H](CO)O3)c2n1";"RLAHNGKRJJEIJL-RFZPGFLSSA-N"
"CHEMBL1481";"GLIMEPIRIDE";"Amaryl|GLIMEPIRIDE|HOE 490|HOE-490|NIDDARYL|NSC-759809";"Small molecule";"4.0";"490.63";"145";"867";"3.07";"124.68";"5";"3";"0";"7";"N";"0.54";"4.32";"None";"3.12";"2.18";"1";"MOL";"0";"34";"9";"3";"0";"490.2250";"-0.88";"ACID";"C24H34N4O5S";"CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)cc2)C1=O";"WIGIZIANZCJQQY-RUCARUNLSA-N"
"CHEMBL281398";"TERBOGREL";"BIBV 308 SE|BIBV-308-SE|BIBV-308SE|TERBOGREL";"Small molecule";"2.0";"405.50";"3";"3";"4.41";"110.40";"4";"3";"0";"7";"N";"0.27";"3.75";"4.75";"2.94";"0.66";"2";"MOL";"0";"30";"7";"3";"0";"405.2165";"-0.65";"ACID";"C23H27N5O2";"CC(C)(C)N/C(=N\C#N)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1";"XUTLOCQNGLJNSA-RGVLZGJSSA-N"
"CHEMBL3989870";"BERZOSERTIB";"BERZOSERTIB|M-6620|M6620|VE-822|VX-970|VX970";"Small molecule";"2.0";"463.56";"34";"1607";"3.95";"124.00";"8";"2";"0";"7";"N";"0.42";"None";"9.22";"3.16";"1.35";"4";"MOL";"0";"33";"8";"3";"0";"463.1678";"-1.01";"BASE";"C24H25N5O3S";"CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)on2)cc1";"JZCWLJDSIRUGIN-UHFFFAOYSA-N"
"CHEMBL341922";"KETOPROFEN SODIUM";"DIRACTIN|KETOPROFEN SODIUM|SODIUM KETOPROFEN";"Small molecule";"2.0";"276.27";"2";"7";"3.11";"54.37";"2";"1";"0";"4";"N";"0.85";"3.88";"None";"3.61";"0.39";"2";"MOL";"0";"19";"3";"1";"0";"254.0943";"-0.08";"ACID";"C16H13NaO3";"CC(C(=O)[O-])c1cccc(C(=O)c2ccccc2)c1.[Na+]";"OAPDLBHLMVYMCW-UHFFFAOYSA-M"
"CHEMBL4559134";"SELPERCATINIB";"LOXO-292|LY-3527723|LY3527723|RET INHIBITOR LOXO-292|RETEVMO|SELPERCATINIB";"Small molecule";"4.0";"525.61";"5";"10";"3.28";"112.04";"10";"1";"1";"8";"N";"0.37";"None";"6.28";"3.14";"3.11";"4";"MOL";"0";"39";"10";"1";"1";"525.2488";"-1.27";"NEUTRAL";"C29H31N7O3";"COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cn1";"XIIOFHFUYBLOLW-UHFFFAOYSA-N"
"CHEMBL3188267";"CAPMATINIB";"CAPMATINIB|Capmatinib|INC-280|INC280|INCB-28060|INCB-28060 FREE BASE|NVP-INC280|NVP-INC280-NX|NYP-INC280-NX";"Small molecule";"4.0";"412.43";"289";"303";"3.43";"85.07";"6";"1";"0";"4";"N";"0.49";"12.77";"4.55";"2.96";"2.96";"5";"MOL";"0";"31";"7";"1";"0";"412.1448";"-1.54";"NEUTRAL";"C23H17FN6O";"CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F";"LIOLIMKSCNQPLV-UHFFFAOYSA-N"
"CHEMBL5095199";"TREAMID";"TREAMID|XC268BG";"Small molecule";"2.0";"318.38";"";"";"0.32";"115.56";"4";"4";"0";"10";"N";"0.50";"12.64";"6.83";"-1.29";"-1.39";"2";"MOL";"0";"23";"8";"4";"0";"318.1804";"-0.88";"NEUTRAL";"C15H22N6O2";"O=C(CCCC(=O)NCCc1ncc[nH]1)NCCc1ncc[nH]1";"RIHNPJLBFJQNRE-UHFFFAOYSA-N"
"CHEMBL4297745";"EMI-137";"EMI-137|GE-137";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1492500";"DOTHIEPIN";"DOSULEPIN|DOTHIEPIN|DOTHIRPIN";"Small molecule";"4.0";"295.45";"14";"37";"4.68";"3.24";"2";"0";"0";"3";"N";"0.81";"None";"9.76";"4.52";"2.19";"2";"MOL";"0";"21";"1";"0";"0";"295.1395";"-0.48";"BASE";"C19H21NS";"CN(C)CC/C=C1\c2ccccc2CSc2ccccc21";"PHTUQLWOUWZIMZ-GZTJUZNOSA-N"
"CHEMBL4650466";"FERRIC GLUCONATE TRIHYDRATE";"FERRIC GLUCONATE|FERRIC GLUCONATE TRIHYDRATE";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4298053";"CODA-001";"CODA-001|CODA001|LUFEPIRSEN|NEXAGON";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4085457";"PF-06651600";"PF-06651600|RITLECITINIB";"Small molecule";"3.0";"285.35";"34";"128";"1.94";"73.91";"4";"2";"0";"3";"N";"0.85";"13.59";"6.60";"1.47";"1.40";"2";"MOL";"0";"21";"6";"2";"0";"285.1590";"-0.84";"NEUTRAL";"C15H19N5O";"C=CC(=O)N1C[C@H](Nc2ncnc3[nH]ccc23)CC[C@@H]1C";"CBRJPFGIXUFMTM-WDEREUQCSA-N"
"CHEMBL4650497";"PEGSITACIANINE";"ONM-100|ONM-100 DS|PEGSITACIANINE";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1407943";"CLEMIZOLE";"AL 20 [AS HYDROCHLORIDE]|AL-20 FREE BASE|CLEMIZOLE|CLEMIZOLE HYDROCHLORIDE|NSC-46261";"Small molecule";"2.0";"325.84";"45";"86";"4.33";"21.06";"3";"0";"0";"4";"N";"0.71";"None";"7.42";"4.23";"3.92";"3";"MOL";"0";"23";"3";"0";"0";"325.1346";"-1.88";"NEUTRAL";"C19H20ClN3";"Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1";"CJXAEXPPLWQRFR-UHFFFAOYSA-N"
"CHEMBL2107821";"EMIXUSTAT";"ACU-4429|EMIXUSTAT";"Small molecule";"3.0";"263.38";"";"";"3.03";"55.48";"3";"2";"0";"6";"N";"0.83";"None";"9.67";"2.49";"0.28";"1";"MOL";"0";"19";"3";"3";"0";"263.1885";"-0.18";"BASE";"C16H25NO2";"NCC[C@@H](O)c1cccc(OCC2CCCCC2)c1";"WJIGGYYSZBWCGC-MRXNPFEDSA-N"
"CHEMBL651";"METHADONE";"Amidone|DIAMINON|DL-METHADONE|DOLOPHIN|Dolophine|HEPTADONE|Heptadon|IDS-NM-002|METASEDIN|METHADONE|Methadone|Methadose|PHENADONE|Phy|Physeptone|Symoron|Westadone";"Small molecule";"4.0";"309.45";"28";"131";"4.29";"20.31";"2";"0";"0";"7";"N";"0.76";"None";"9.12";"5.01";"3.29";"2";"MOL";"0";"23";"2";"0";"0";"309.2093";"-0.20";"BASE";"C21H27NO";"CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1";"USSIQXCVUWKGNF-UHFFFAOYSA-N"
"CHEMBL4802179";"PHYSIONEAL";"PHYSIONEAL";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108181";"CHERRY JUICE";"CHERRY JUICE|PRUNUS CERASUS (BITTER CHERRY) JUICE|PRUNUS CERASUS FRUIT JUICE|SOUR CHERRY FRUIT JUICE|SOUR CHERRY JUICE|SYRUPUS CERASI|TART CHERRY JUICE";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095261";"DAZDOTUFTIDE";"DAZDOTUFTIDE|TRS-01|TRS01";"Small molecule";"3.0";"1006.07";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1005.4797";"None";"None";"C43H68N13O13P";"C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)c(/N=N/c2ccc(OP(=O)([O-])OCC[N+](C)(C)C)cc2)c1)C(=O)O";"VXUMKMXYKWBBDK-JERYHNGXSA-N"
"CHEMBL1512580";"XALIPRODEN";"SR 57746|SR-57746|XALIPRODEN";"Small molecule";"3.0";"381.44";"4";"5";"6.19";"3.24";"1";"0";"1";"4";"N";"0.52";"None";"8.96";"6.23";"4.66";"3";"MOL";"0";"28";"1";"0";"1";"381.1704";"-0.80";"BASE";"C24H22F3N";"FC(F)(F)c1cccc(C2=CCN(CCc3ccc4ccccc4c3)CC2)c1";"WJJYZXPHLSLMGE-UHFFFAOYSA-N"
"CHEMBL482968";"ENMD-2076";"ENMD 2076|ENMD-2076";"Small molecule";"2.0";"375.48";"309";"346";"3.17";"72.97";"6";"2";"0";"5";"N";"0.71";"13.07";"7.33";"4.83";"4.56";"3";"MOL";"0";"28";"7";"2";"0";"375.2171";"-1.30";"NEUTRAL";"C21H25N7";"Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)n[nH]1";"BLQYVHBZHAISJM-CMDGGOBGSA-N"
"CHEMBL1905872";"DOCUSATE SODIUM";"ADEKACOL EC 8600|AEROSOL OT|AIRROL CT-1|AUDINORM|BUTYL-CERUMEN|CLEAR EAR|COMFOLAX|COPROLA|Colace|Correctol Stool Softener Laxative|D-S-S|DI-N-OCTYL SODIUM SULFOSUCCINATE|DICAPRYL SODIUM SULFOSUCCINATE|DIETHYLHEXYL SODIUM SULFOSUCCINATE|DIOCTYL|DIOCTYL DISODIUM SULFOSUCCINATE|DIOCTYL SODIUM SULFOSUCCINATE|DIOCTYL SODIUM SULPHOSUCCINATE|DIOCTYLAL|DIOTILAN|DISONATE|DOCUSATE SODIUM|DOCUSATE SODIUM SOLUTION|DOCUSOL|DOCUSOL 100|DOXOL|DULCIVAC|DULCOEASE|Dialose|Doxinate|E 480|E-480|E480|EMPIMIN OP70|EUROWET|FLETCHERS' ENEMETTE|GEMTEX PA-70|INS NO.480|INS-480|JAMYLENE|KLYX|MACKANATE DOS-70|MOLATOC|MOLCER|MONAWET MO 65-150|Modane Soft|Molofac|NEOCOL SW 30|NEVAX|NIKKOL OTP-75|NISSAN RAPISOL A 30|NORGALAX|NSC-760404|NSC-7779|RAPISOL A 30|REGUTOL|SANMORIN OT 70N|SODIUM DI-N-OCTYL SULFOSUCCINATE|SODIUM DIOCTYL SULFOSUCCINATE|SOLIWAX|TEXAPON DOS|TRITON GR-PG 70|VELMOL|WAXSOL";"Small molecule";"4.0";"444.57";"8";"10";"4.15";"106.97";"6";"1";"0";"16";"N";"0.29";"-0.75";"None";"5.24";"2.86";"0";"MOL";"0";"28";"7";"1";"0";"422.2338";"0.50";"ACID";"C20H37NaO7S";"CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Na+]";"APSBXTVYXVQYAB-UHFFFAOYSA-M"
"CHEMBL3545334";"AVE8134";"AVE8134";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1492";"DIPHENYLPYRALINE";"DIPHENYLPYRALINE|Diphenylpyraline";"Small molecule";"4.0";"281.40";"14";"22";"3.89";"12.47";"2";"0";"0";"4";"N";"0.84";"None";"8.87";"3.66";"2.18";"2";"MOL";"0";"21";"2";"0";"0";"281.1780";"-0.24";"BASE";"C19H23NO";"CN1CCC(OC(c2ccccc2)c2ccccc2)CC1";"OWQUZNMMYNAXSL-UHFFFAOYSA-N"
"CHEMBL1908362";"GADOFOSVESET TRISODIUM";"ABLAVAR|GADOFOSVESET TRISODIUM|Gadofosveset trisodium|MS 32520|MS-32520|VASOVIST|Vasovist";"Small molecule";"4.0";"957.87";"1";"14";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"895.1785";"None";"None";"C33H38GdN3Na3O14P";"";""
"CHEMBL5095229";"BEZUCLASTINIB";"BEZUCLASTINIB|CGT9486|PLX-9486";"Small molecule";"3.0";"331.38";"";"";"3.82";"86.46";"3";"3";"0";"3";"N";"0.53";"12.85";"2.55";"3.28";"3.28";"4";"MOL";"0";"25";"6";"3";"0";"331.1433";"-1.50";"NEUTRAL";"C19H17N5O";"Cc1[nH]nc(C(=O)Nc2cnc3[nH]c(-c4ccccc4)cc3c2)c1C";"NVSHVYGIYPBTEZ-UHFFFAOYSA-N"
"CHEMBL4594264";"AIR POLYMER-TYPE A";"AIR POLYMER-TYPE A|EXEM FOAM|EXEM FOAM KIT";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297982";"ARGININE BUTYRATE";"ARGININE BUTANOATE|ARGININE BUTYRATE|HQK-1004|L-ARGININE, BUTANOATE (3:4)|VX 105|VX-105";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL611";"TERAZOSIN";"Hytrin|TERAZOSABB|TERAZOSIN|Terazosin";"Small molecule";"4.0";"387.44";"160";"910";"1.06";"103.04";"8";"1";"0";"4";"N";"0.83";"None";"7.24";"1.18";"0.95";"2";"MOL";"0";"28";"9";"2";"0";"387.1907";"-0.89";"NEUTRAL";"C19H25N5O4";"COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC";"VCKUSRYTPJJLNI-UHFFFAOYSA-N"
"CHEMBL169";"URSOLIC ACID";"MALOL|MICROMEROL|NSC-167406|NSC-4060|PRUNOL|URSOLIC ACID|URSON";"Small molecule";"2.0";"456.71";"211";"937";"7.09";"57.53";"2";"2";"1";"1";"N";"0.41";"4.74";"None";"6.58";"3.98";"0";"MOL";"0";"33";"3";"2";"1";"456.3603";"3.19";"ACID";"C30H48O3";"C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12";"WCGUUGGRBIKTOS-GPOJBZKASA-N"
"CHEMBL2165224";"ANISODAMINE";"(-)-6.BETA.-HYDROXYHYOSCYAMINE|6.BETA.-HYDROXYHYOSCYAMINE|ANISODAMINE|HYOSCYAMINE, 6-HYDROXY-";"Small molecule";"3.0";"305.37";"4";"9";"0.90";"70.00";"5";"2";"0";"4";"N";"0.81";"None";"8.84";"0.42";"-1.03";"1";"MOL";"0";"22";"5";"2";"0";"305.1627";"1.62";"BASE";"C17H23NO4";"CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@@H](O)C2";"WTQYWNWRJNXDEG-RBZJEDDUSA-N"
"CHEMBL1200457";"GADOVERSETAMIDE";"GADOVERSETAMIDE|MP-1177|Optimark";"Small molecule";"4.0";"661.77";"3";"19";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"662.1547";"None";"None";"C20H34GdN5O10";"";""
"CHEMBL1200907";"TRILOSTANE";"DESOPAN|MODRENAL|Modrastane|NSC-758904|TRILOSTANE|WIN 24,540|WIN-24540";"Small molecule";"4.0";"329.44";"7";"12";"3.47";"76.78";"4";"2";"0";"0";"N";"0.67";"5.23";"None";"2.30";"0.15";"0";"MOL";"0";"24";"4";"2";"0";"329.1991";"2.00";"ACID";"C20H27NO3";"C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(O)=C(C#N)C[C@]35C)[C@@H]1CC[C@@H]2O";"KVJXBPDAXMEYOA-CXANFOAXSA-N"
"CHEMBL559180";"ISOXSUPRINE HYDROCHLORIDE";"DEFENCIN|DILAVASE|DUVADILAN|DUVADILAN RET|DUVICULINE|ISOXSUPRINE HCL|ISOXSUPRINE HYDROCHLORIDE|NAVILOX|NSC-757067|SUPRILENT|VADOSILAN|VASOTRAN|Vasodilan";"Small molecule";"4.0";"337.85";"21";"38";"2.87";"61.72";"4";"3";"0";"7";"N";"0.74";"9.65";"9.00";"2.56";"1.32";"2";"MOL";"0";"22";"4";"3";"0";"301.1678";"-0.14";"BASE";"C18H24ClNO3";"CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1.Cl";"QVPSGVSNYPRFAS-UHFFFAOYSA-N"
"CHEMBL1697847";"POLYSORBATE 80";"E-433|E494|FEMA NO. 2917|INS NO.433|INS-433|PEG-20 SORBITAN OLEATE|POLYSORBATA 80|POLYSORBATE 80|SORBAX PMO-20|SORBIMACROGOL OLEATE 300|Sorlate|TWEEN-80|Tween 80";"Small molecule";"3.0";"";"1";"1";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL9";"NORFLOXACIN";"Baccidal|CHIBROXIN|MK-366|NORFLOXACIN|NSC-757250|Noroxin|Quinabic|UTINOR";"Small molecule";"4.0";"319.34";"331";"4640";"1.27";"74.57";"5";"2";"0";"3";"N";"0.89";"5.58";"8.68";"-0.96";"-0.96";"2";"MOL";"0";"23";"6";"2";"0";"319.1332";"-0.97";"ZWITTERION";"C16H18FN3O3";"CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21";"OGJPXUAPXNRGGI-UHFFFAOYSA-N"
"CHEMBL60889";"MOSAPRIDE";"MOSAPRIDE|MOSART";"Small molecule";"3.0";"421.90";"119";"824";"3.09";"76.82";"5";"2";"0";"7";"N";"0.67";"None";"5.98";"2.75";"2.73";"2";"MOL";"0";"29";"6";"3";"0";"421.1568";"-1.83";"NEUTRAL";"C21H25ClFN3O3";"CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1";"YPELFRMCRYSPKZ-UHFFFAOYSA-N"
"CHEMBL1460";"DIDANOSINE";"(-)-DIDANOSINE|BMY-40900|DDI|DIDANOSINE|DIDANOSINE SYSTEM SUITABILITY MIXTURE|DIDANOSINUM|DIDEOXYINOSINE (DDI)|NSC-612049|VIDEX EC|Videx";"Small molecule";"4.0";"236.23";"164";"774";"-0.21";"93.03";"6";"2";"0";"2";"N";"0.75";"8.93";"0.60";"-0.87";"-0.88";"2";"MOL";"0";"17";"7";"2";"0";"236.0909";"0.68";"NEUTRAL";"C10H12N4O3";"O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1";"BXZVVICBKDXVGW-NKWVEPMBSA-N"
"CHEMBL1200458";"POTASSIUM CITRATE";"E-332(II)|E332|INS NO.332(II)|INS-332(II)|NSC-760107|POTASSIUM CITRATE|POTASSIUM CITRATE MONOHYDRATE|Potassium citrate|UROCIT-K";"Small molecule";"4.0";"306.39";"2";"5";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"305.8946";"None";"None";"C6H5K3O7";"O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[K+].[K+].[K+]";"QEEAPRPFLLJWCF-UHFFFAOYSA-K"
"CHEMBL592054";"IMIGLITAZAR";"IMIGLITAZAR|TAK-559|imiglitazar";"Small molecule";"3.0";"470.53";"5";"10";"6.01";"94.15";"6";"1";"1";"11";"N";"0.21";"4.15";"2.73";"5.06";"2.20";"4";"MOL";"0";"35";"7";"1";"1";"470.1842";"-0.93";"ACID";"C28H26N2O5";"Cc1oc(-c2ccccc2)nc1COc1ccc(CO/N=C(\CCC(=O)O)c2ccccc2)cc1";"ULVDFHLHKNJICZ-QCWLDUFUSA-N"
"CHEMBL4802141";"CH-1504";"AA-243|CH 1504|CH-1504|M-TREX|MOBILETREX|TRIDAM";"Small molecule";"2.0";"449.47";"";"";"1.79";"181.52";"7";"5";"0";"9";"N";"0.30";"3.60";"7.43";"0.41";"-2.84";"3";"MOL";"0";"33";"10";"7";"1";"449.1699";"-0.04";"ACID";"C23H23N5O5";"C=C(CC(NC(=O)c1ccc(CCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)O)C(=O)O";"NAWXUBYGYWOOIX-UHFFFAOYSA-N"
"CHEMBL1200807";"NORELGESTROMIN";"DEACETYLNORGESTIMATE|EVRA|NORELGESTROMIN|ORTHO EVRA|RWJ-10553";"Small molecule";"4.0";"327.47";"6";"13";"4.14";"52.82";"3";"2";"0";"1";"N";"0.43";"11.47";"3.12";"3.67";"3.67";"0";"MOL";"0";"24";"3";"2";"0";"327.2198";"1.55";"NEUTRAL";"C21H29NO2";"C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC";"ISHXLNHNDMZNMC-VTKCIJPMSA-N"
"CHEMBL4297277";"DIEPALRESTAT CHOLINE";"DIEPALRESTAT CHOLINE";"Small molecule";"2.0";"741.98";"";"";"2.92";"57.61";"4";"1";"0";"4";"N";"0.68";"3.70";"None";"3.21";"-0.09";"1";"MOL";"0";"21";"4";"1";"0";"319.0337";"-1.11";"ACID";"C35H39N3O7S4";"CC(/C=C1\SC(=S)N(CC(=O)O)C1=O)=C\c1ccccc1.CC(/C=C1\SC(=S)N(CC(=O)[O-])C1=O)=C\c1ccccc1.C[N+](C)(C)CCO";"WKSNHZZSMLFYFI-UROVXFGGSA-M"
"CHEMBL3652780";"TIGULIXOSTAT";"LC-350189|LC350189|TIGULIXOSTAT";"Small molecule";"2.0";"294.31";"1";"1";"2.98";"83.84";"5";"1";"0";"3";"N";"0.80";"3.42";"0.40";"2.67";"-0.73";"3";"MOL";"0";"22";"6";"1";"0";"294.1117";"-1.84";"ACID";"C16H14N4O2";"CC(C)n1cc(C#N)c2cc(-n3cc(C(=O)O)cn3)ccc21";"JLQQRYOWGCIMMZ-UHFFFAOYSA-N"
"CHEMBL1215661";"PRUVANSERIN";"EMD 390920|EMD-281014|EMD-390920|LSN-2422347|LSN2422347|LY-2420586|LY-2422347|LY-2422347 FREE BASE|LY2420586|LY2422347|PRUVANSERIN|Pruvanserin";"Small molecule";"2.0";"376.44";"2";"2";"3.18";"63.13";"3";"1";"0";"4";"N";"0.76";"13.20";"7.05";"3.23";"3.07";"3";"MOL";"0";"28";"5";"1";"0";"376.1699";"-1.45";"NEUTRAL";"C22H21FN4O";"N#Cc1c[nH]c2c(C(=O)N3CCN(CCc4ccc(F)cc4)CC3)cccc12";"AQRLDDAFYYAIJP-UHFFFAOYSA-N"
"CHEMBL1257073";"TECOVIRIMAT";"SIGA-246|ST 246|ST-246|TECOVIRIMAT|TECOVIRIMAT MONOHYDRATE|TPOXX";"Small molecule";"4.0";"376.33";"20";"520";"2.40";"66.48";"3";"1";"0";"2";"N";"0.64";"9.15";"None";"2.07";"2.07";"1";"MOL";"0";"27";"5";"1";"0";"376.1035";"-0.70";"NEUTRAL";"C19H15F3N2O3";"O=C(NN1C(=O)[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@@H]34)[C@@H]2C1=O)c1ccc(C(F)(F)F)cc1";"CSKDFZIMJXRJGH-VWLPUNTISA-N"
"CHEMBL3545108";"AZD9056";"AZD 9056|AZD-9056|AZD9056";"Small molecule";"2.0";"419.01";"5";"12";"4.19";"61.36";"3";"3";"0";"10";"N";"0.50";"13.64";"9.94";"3.74";"1.28";"1";"MOL";"0";"29";"4";"3";"0";"418.2387";"-0.65";"BASE";"C24H35ClN2O2";"O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CCCNCCCO)ccc1Cl";"HSQAARMBHJCUOK-UHFFFAOYSA-N"
"CHEMBL4297618";"GRANOTAPIDE";"GRANOTAPIDE|JTT-130";"Small molecule";"2.0";"718.73";"1";"2";"6.48";"128.31";"8";"1";"2";"13";"N";"0.09";"None";"None";"7.47";"7.47";"4";"MOL";"0";"52";"10";"1";"2";"718.2502";"-0.89";"NEUTRAL";"C39H37F3N2O8";"CCOC(=O)C(COC(=O)Cc1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c(C(=O)N(C)C)c1)(C(=O)OCC)c1ccccc1";"FPUQGCOBYOXAED-UHFFFAOYSA-N"
"CHEMBL1473252";"TANSHINONE IIA SULFONATE";"TANSHINONE IIA SULFONATE";"Small molecule";"2.0";"396.40";"20";"31";"3.49";"101.65";"5";"1";"0";"1";"N";"0.61";"-3.91";"None";"1.70";"1.43";"2";"MOL";"0";"26";"6";"1";"0";"374.0824";"1.54";"ACID";"C19H17NaO6S";"Cc1c(S(=O)(=O)[O-])oc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C.[Na+]";"AZEZEAABTDXEHR-UHFFFAOYSA-M"
"CHEMBL2110679";"IOMAZENIL";"IOMAZENIL|RO 16-0154|RO-16-0154|RO16-0154";"Small molecule";"2.0";"411.20";"1";"8";"2.24";"64.43";"5";"0";"0";"2";"N";"0.56";"None";"2.86";"2.18";"2.18";"2";"MOL";"0";"22";"6";"0";"0";"411.0080";"-0.44";"NEUTRAL";"C15H14IN3O3";"CCOC(=O)c1ncn2c1CN(C)C(=O)c1c(I)cccc1-2";"FRIZVHMAECRUBR-UHFFFAOYSA-N"
"CHEMBL1574";"PHENTERMINE";"DUROMINE|Ionamin|NSC-759163|PHENTERMINE|PHENTERMINE RESIN|PHENTERMINE RESIN 30|PHENTERMINE RESIN COMPLEX|Phentermine|QSIVA";"Small molecule";"4.0";"149.24";"31";"52";"1.97";"26.02";"1";"1";"0";"2";"Y";"0.68";"None";"10.25";"2.08";"-0.55";"1";"MOL";"0";"11";"1";"2";"0";"149.1204";"0.11";"BASE";"C10H15N";"CC(C)(N)Cc1ccccc1";"DHHVAGZRUROJKS-UHFFFAOYSA-N"
"CHEMBL1200772";"WARFARIN POTASSIUM";"Athrombin-K|POTASSIUM WARFARIN|WARFARIN POTASSIUM|WARFARIN-POTASSIUM";"Small molecule";"4.0";"346.42";"1";"3";"3.61";"67.51";"4";"1";"0";"4";"N";"0.75";"5.56";"None";"2.74";"0.94";"3";"MOL";"0";"23";"4";"1";"0";"308.1049";"0.39";"ACID";"C19H15KO4";"CC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2oc1=O.[K+]";"WSHYKIAQCMIPTB-UHFFFAOYSA-M"
"CHEMBL1200763";"IODOHIPPURATE SODIUM I 131";"Hippuran I 131|Hippuran-131|Hipputope|IODOHIPPURATE I131 SODIUM|IODOHIPPURATE SODIUM I 131|IODOHIPPURATE SODIUM I-131|IODOHIPPURATE SODIUM, I-131|IODOHIPPURATE SODIUM,I-131|SODIUM IODOHIPPURATE (131 I)|SODIUM IODOHIPPURATE (131I)|SODIUM IODOHIPPURATE (131I) INJECTION|SODIUM IODOHIPPURATE I 131|Sodium Iodohippurate (131I)";"Small molecule";"4.0";"331.06";"";"";"1.11";"66.40";"2";"2";"0";"3";"N";"0.82";"2.65";"None";"1.45";"-2.05";"1";"MOL";"0";"14";"4";"2";"0";"304.9549";"-1.16";"ACID";"C9H7INNaO3";"O=C([O-])CNC(=O)c1ccccc1[131I].[Na+]";"XYITYKDGJLHYPW-UDYUCQKZSA-M"
"CHEMBL471737";"IVABRADINE";"Corlanor|IVABRADINE|PROCORALAN|S-16257";"Small molecule";"4.0";"468.59";"8";"26";"3.31";"60.47";"6";"0";"0";"10";"N";"0.53";"None";"9.37";"2.72";"0.76";"2";"MOL";"0";"34";"7";"0";"0";"468.2624";"-0.24";"BASE";"C27H36N2O5";"COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2";"ACRHBAYQBXXRTO-OAQYLSRUSA-N"
"CHEMBL218291";"FORODESINE";"BCX-1777|FORODESINE|Fodosine|NSC-717904";"Small molecule";"2.0";"266.26";"12";"52";"-2.02";"134.26";"6";"6";"1";"2";"N";"0.37";"10.03";"7.94";"-2.72";"-3.37";"2";"MOL";"0";"19";"8";"6";"1";"266.1015";"1.06";"NEUTRAL";"C11H14N4O4";"O=c1[nH]cnc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12";"IWKXDMQDITUYRK-KUBHLMPHSA-N"
"CHEMBL1933349";"MK-0893";"MK-0893|MK0893";"Small molecule";"2.0";"588.49";"34";"119";"7.50";"93.45";"5";"2";"2";"9";"N";"0.19";"3.93";"1.83";"6.97";"3.77";"5";"MOL";"0";"41";"7";"2";"2";"587.1379";"-0.92";"ACID";"C32H27Cl2N3O4";"COc1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1";"DNTVJEMGHBIUMW-IBGZPJMESA-N"
"CHEMBL289351";"FOSBRETABULIN DISODIUM";"CA 4P|CA-4DP|CA4DP|FOSBRETABULIN DISODIUM|FOSBRETABULIN DISODIUM SALT";"Small molecule";"2.0";"440.30";"51";"193";"3.36";"103.68";"6";"2";"0";"8";"N";"0.52";"1.62";"None";"2.72";"-0.51";"2";"MOL";"0";"27";"8";"2";"0";"396.0974";"0.65";"ACID";"C18H19Na2O8P";"COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)([O-])[O-].[Na+].[Na+]";"VXNQMUVMEIGUJW-XNOMRPDFSA-L"
"CHEMBL1434";"MINOCYCLINE";"MINOCYCLINE|Minocycline";"Small molecule";"4.0";"457.48";"109";"956";"0.19";"164.63";"9";"5";"0";"3";"N";"0.40";"2.90";"7.90";"-2.54";"-2.61";"1";"MOL";"0";"33";"10";"6";"1";"457.1849";"1.30";"ACID";"C23H27N3O7";"CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O";"DYKFCLLONBREIL-KVUCHLLUSA-N"
"CHEMBL4297528";"RISDIPLAM";"Evrysdi|RG-7916|RG7916|RISDIPLAM|RO-7034067|RO7034067";"Small molecule";"4.0";"401.47";"7";"59";"1.96";"79.83";"8";"1";"0";"2";"N";"0.55";"None";"8.70";"1.18";"-0.14";"4";"MOL";"0";"30";"8";"1";"0";"401.1964";"-1.31";"BASE";"C22H23N7O";"Cc1cn2nc(-c3cc(=O)n4cc(N5CCNC6(CC6)C5)ccc4n3)cc(C)c2n1";"ASKZRYGFUPSJPN-UHFFFAOYSA-N"
"CHEMBL3989939";"LAROTRECTINIB SULFATE";"ARRY-470 SULFATE|LAROTRECTINIB SULFATE|LOXO-101 sulfate|VITRAKVI";"Small molecule";"4.0";"526.52";"8";"20";"2.95";"86.00";"6";"2";"0";"3";"N";"0.67";"10.94";"0.70";"2.44";"2.44";"3";"MOL";"0";"31";"8";"2";"0";"428.1772";"-1.76";"NEUTRAL";"C21H24F2N6O6S";"O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@H](O)C1.O=S(=O)(O)O";"PXHANKVTFWSDSG-QLOBERJESA-N"
"CHEMBL490665";"NALFURAFINE HYDROCHLORIDE";"NALFURAFINE HCL|NALFURAFINE HYDROCHLORIDE|NOPICOR|REMITCH|TRK-820";"Small molecule";"3.0";"513.03";"17";"68";"3.09";"86.38";"6";"2";"0";"5";"N";"0.65";"10.29";"9.51";"2.24";"0.42";"2";"MOL";"0";"35";"7";"2";"0";"476.2311";"1.28";"BASE";"C28H33ClN2O5";"CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl";"DJSFYNINGIMKAG-FQJQBBMWSA-N"
"CHEMBL2105714";"AGANEPAG ISOPROPYL";"AGANEPAG ISOPROPYL|AGN-210961";"Small molecule";"2.0";"471.66";"";"";"6.45";"66.84";"5";"1";"1";"12";"N";"0.29";"None";"None";"6.59";"6.59";"2";"MOL";"0";"33";"5";"1";"1";"471.2443";"-0.41";"NEUTRAL";"C27H37NO4S";"CCCCC[C@H](O)c1ccc(N2C(=O)CC[C@@H]2CCCc2ccc(C(=O)OC(C)C)s2)cc1";"GKRBCKDGBDUAIQ-URXFXBBRSA-N"
"CHEMBL3989954";"ROSIPTOR";"AQX-1125|AQX-1125 free base|ROSIPTOR";"Small molecule";"3.0";"321.50";"";"";"3.10";"66.48";"3";"3";"0";"3";"N";"0.70";"None";"10.20";"2.01";"-0.59";"0";"MOL";"0";"23";"3";"4";"0";"321.2668";"2.78";"BASE";"C20H35NO2";"C=C1CC[C@H]2[C@H](CN)[C@@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C";"MDEJTPWQNNMAQF-BVMLLJBZSA-N"
"CHEMBL1222250";"DEXTROSE";"ANHYDROUS DEXTROSE|ANHYDROUS GLUCOSE|CAPD|CLINTEC|D-GLUCOSE, ANHYDROUS|DEXTRO ENERGY|DEXTROGEL|DEXTROSE|DEXTROSE ANHYDROUS|DEXTROSE SOLUTION|DEXTROSE, ANHYDROUS|DEXTROSE, UNSPECIFIED|DEXTROSE, UNSPECIFIED FORM|Dextrose|GAMBROSOL|GLUCOSE|GLUCOSE ANHYDROUS|GLUCOSE INJECTION|GLUCOSE, ALPHA-D-|GLUCOSE, ANHYDROUS|GLUCOSE, LIQUID|GLUCOSE, UNSPECIFIED FORM|GLUCOSUM, ANHYDROUS|GRAPE SUGAR|GSF-SYRUP|Glucose|Glucose-40|Insta-Glucose|LIQUID GLUCOSE|NSC-406891|RAPILOSE|YOURGLUCO";"Small molecule";"4.0";"180.16";"31";"82";"-3.22";"110.38";"6";"5";"0";"1";"N";"0.29";"11.30";"None";"-2.93";"-2.93";"0";"MOL";"0";"12";"6";"5";"0";"180.0634";"2.63";"NEUTRAL";"C6H12O6";"OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O";"WQZGKKKJIJFFOK-GASJEMHNSA-N"
"CHEMBL1201761";"BESIFLOXACIN HYDROCHLORIDE";"BESIFLOXACIN (AS HYDROCHLORIDE)|BESIFLOXACIN HCL|BESIFLOXACIN HYDROCHLORIDE|BESIVANCE|BOL-303224-A|SS-734|SS734";"Small molecule";"4.0";"430.31";"2";"5";"3.14";"88.56";"5";"2";"0";"3";"N";"0.84";"5.45";"9.67";"0.54";"0.54";"2";"MOL";"0";"27";"6";"3";"0";"393.1255";"-0.57";"ZWITTERION";"C19H22Cl2FN3O3";"Cl.N[C@@H]1CCCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1";"PMQBICKXAAKXAY-HNCPQSOCSA-N"
"CHEMBL76688";"SIVELESTAT";"LY-544349|LY544349|ONO-5046|SIVELESTAT";"Small molecule";"3.0";"434.47";"26";"89";"2.25";"138.87";"6";"3";"0";"7";"N";"0.45";"2.77";"None";"2.42";"-2.01";"2";"MOL";"0";"30";"9";"3";"0";"434.1148";"-1.22";"ACID";"C20H22N2O7S";"CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1";"BTGNGJJLZOIYID-UHFFFAOYSA-N"
"CHEMBL1764";"LEVOMEPROMAZINE";"CL 36467|CL 39743|CL-36467|CL-39743|LEVOMEPROMAZINE|Levomepromazine|Levoprome|METHOTRIMEPRAZINE|Methotrimeprazine|N05AA02|NEOZINE|NIRVAN|NSC-226516|Nirvan|RP 7044|RP-7044|SK&F 5116|SK&F-5116|Tisercin|XP-03|XP03";"Small molecule";"4.0";"328.48";"13";"59";"4.50";"15.71";"4";"0";"0";"5";"N";"0.80";"None";"9.42";"4.25";"2.24";"2";"MOL";"0";"23";"3";"0";"0";"328.1609";"-1.00";"BASE";"C19H24N2OS";"COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2";"VRQVVMDWGGWHTJ-CQSZACIVSA-N"
"CHEMBL227529";"ALOGLIPTIN BENZOATE";"ALOGLIPTIN (AS BENZOATE)|ALOGLIPTIN BENZOATE|NESINA|SYR 322|SYR-322";"Small molecule";"4.0";"461.52";"3";"14";"0.39";"97.05";"7";"1";"0";"3";"N";"0.87";"None";"9.47";"1.16";"-0.87";"2";"MOL";"0";"25";"7";"2";"0";"339.1695";"-1.32";"BASE";"C25H27N5O4";"Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O.O=C(O)c1ccccc1";"KEJICOXJTRHYAK-XFULWGLBSA-N"
"CHEMBL438497";"NICOTINAMIDE RIBOSIDE";"NICOTINAMIDE RIBONUCLEOSIDE|NICOTINAMIDE RIBOSIDE|RIBOSYLNICOTINAMIDE";"Small molecule";"3.0";"255.25";"4";"8";"-2.32";"116.89";"5";"4";"0";"3";"N";"0.45";"11.39";"None";"-6.12";"-6.12";"1";"MOL";"0";"18";"7";"5";"0";"255.0975";"0.94";"NEUTRAL";"C11H15N2O5+";"NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1";"JLEBZPBDRKPWTD-TURQNECASA-O"
"CHEMBL1511";"ESTRADIOL VALERATE";".BETA.-ESTRADIOL 17-VALERATE|CLIMAVAL|Delestrogen|ESTRADIOL 17-VALERATE|ESTRADIOL VALERATE|Estradiol Valerate|FEMTAB|NSC-17590|OESTRADIOL VALERATE|PROGYNON DEPOT|PROGYNON-DEPOT-10|PROGYNOVA";"Small molecule";"4.0";"356.51";"36";"75";"5.35";"46.53";"3";"1";"1";"4";"N";"0.74";"10.33";"None";"5.78";"5.78";"1";"MOL";"0";"26";"3";"1";"1";"356.2351";"1.80";"NEUTRAL";"C23H32O3";"CCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C";"RSEPBGGWRJCQGY-RBRWEJTLSA-N"
"CHEMBL2105248";"POTASSIUM BITARTRATE";"ACID POTASSIUM TARTRATE|E-336(I)|FAECLA|FAECULA|INS NO.336(I)|INS-336(I)|MONOPOTASSIUM TARTRATE (336(I))|NSC-155080|POTASSIUM ACID TARTRATE|POTASSIUM BITARTRATE|POTASSIUM HYDROGEN TARTRATE|POTASSIUM HYDROGENTARTRATE|PURIFIED CREAM OF TARTAR";"Small molecule";"4.0";"188.18";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"187.9723";"None";"None";"C4H5KO6";"O=C([O-])[C@H](O)[C@@H](O)C(=O)O.[K+]";"KYKNRZGSIGMXFH-ZVGUSBNCSA-M"
"CHEMBL476";"DACARBAZINE";"BIOCARBAZINE R|DACARBASINE|DACARBAZINE|DACARBAZINUM|DECARBAZINE|DIC|DICARBAZINE|DTIC|Dtic-Dome|NCI C04717|NSC-45388";"Small molecule";"4.0";"182.19";"211";"506";"0.07";"99.73";"4";"2";"0";"3";"N";"0.51";"6.64";"1.72";"-0.43";"-1.05";"1";"MOL";"0";"13";"7";"3";"0";"182.0916";"-0.95";"NEUTRAL";"C6H10N6O";"CN(C)/N=N/c1[nH]cnc1C(N)=O";"FDKXTQMXEQVLRF-ZHACJKMWSA-N"
"CHEMBL2110816";"BUTRIPTYLINE";"BUTRIPTYLINE|EVADENE|EVADYNE";"Small molecule";"4.0";"293.45";"2";"19";"4.50";"3.24";"1";"0";"0";"4";"N";"0.80";"None";"10.01";"5.44";"2.89";"2";"MOL";"0";"22";"1";"0";"0";"293.2143";"-0.13";"BASE";"C21H27N";"CC(CC1c2ccccc2CCc2ccccc21)CN(C)C";"ALELTFCQZDXAMQ-UHFFFAOYSA-N"
"CHEMBL1723";"ALFUZOSIN HYDROCHLORIDE";"ALFUTRAL SR|ALFUZOSIN HCL|ALFUZOSIN HYDROCHLORIDE|BENESTAN|BENESTAN RET|BESAVAR XL|FUZATAL XL|KELANU XL|SL 77 499-10|SL-77-499-10|SL-77499-10|URION S|Uroxatral|VASRAN XL|XATRAL|XATRAL SR|ZUFAL XL";"Small molecule";"4.0";"425.92";"35";"95";"1.35";"111.83";"8";"2";"0";"8";"N";"0.65";"None";"7.30";"1.19";"0.94";"2";"MOL";"0";"28";"9";"3";"0";"389.2063";"-0.80";"NEUTRAL";"C19H28ClN5O4";"COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC.Cl";"YTNKWDJILNVLGX-UHFFFAOYSA-N"
"CHEMBL1200382";"BEPRIDIL HYDROCHLORIDE";"BEPRIDIL HYDROCHLORIDE|BEPRIDIL HYDROCHLORIDE HYDRATE|Bepadin|CERM 1978|CERM-1978|CORDIUM|NSC-758390|UNICORDIUM|Vascor";"Small molecule";"4.0";"421.03";"4";"6";"4.83";"15.71";"3";"0";"0";"10";"N";"0.60";"None";"9.16";"5.49";"3.73";"2";"MOL";"0";"27";"3";"0";"0";"366.2671";"-1.15";"BASE";"C24H37ClN2O2";"CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1.Cl.O";"UEECHQPWQHYEDE-UHFFFAOYSA-N"
"CHEMBL64195";"BECLAMIDE";"BECLAMIDE|BENZCHLORPROPAMIDE|BENZYLAMIDE|NEURACEN|NSC-67062|NYDRANE";"Small molecule";"4.0";"197.66";"5";"16";"1.93";"29.10";"1";"1";"0";"4";"N";"0.73";"None";"None";"1.69";"1.69";"1";"MOL";"0";"13";"2";"1";"0";"197.0607";"-1.25";"NEUTRAL";"C10H12ClNO";"O=C(CCCl)NCc1ccccc1";"JPYQFYIEOUVJDU-UHFFFAOYSA-N"
"CHEMBL691";"ETHINYL ESTRADIOL";"17-ETHINYLESTRADIOL|17ALPHA-ETHINYLESTRADIOL|ETHINYL ESTRADIOL|ETHINYLESTRADIOL|ETHINYLESTRADIOLUM|ETHINYLOESTRADIOL|Enovid|Enovid-E|Estinyl|Ethinyl Estradiol|Ethynylestradiol|Etinestryl|Feminone|Follicoral|Ginestrene|Lynoral|NSC-10973|Norinyl|Ovulen|Ovulen-21|Ovulen-28";"Small molecule";"4.0";"296.41";"245";"2712";"3.61";"40.46";"2";"2";"0";"0";"N";"0.72";"10.33";"None";"3.90";"3.90";"1";"MOL";"0";"22";"2";"2";"0";"296.1776";"1.59";"NEUTRAL";"C20H24O2";"C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C";"BFPYWIDHMRZLRN-SLHNCBLASA-N"
"CHEMBL376180";"AMINOPTERIN";"4-AMINO-PGA|4-AMINOFOLIC ACID|4-Aminopteroic acid|AMINOPTERIN|AMINOTREXATE|Aminopteroylglutamic acid|METHOTREXATE RELATED COMPOUND B|NSC-739";"Small molecule";"2.0";"440.42";"146";"467";"0.24";"219.33";"10";"6";"1";"9";"N";"0.26";"3.32";"2.83";"-0.95";"-7.17";"3";"MOL";"0";"32";"13";"8";"2";"440.1557";"-0.44";"ACID";"C19H20N8O5";"Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1";"TVZGACDUOSZQKY-LBPRGKRZSA-N"
"CHEMBL1499";"CORTISONE";"CORTISONE|NSC-9703";"Small molecule";"3.0";"360.45";"208";"691";"1.99";"91.67";"5";"2";"0";"2";"N";"0.79";"12.58";"None";"1.66";"1.66";"0";"MOL";"0";"26";"5";"2";"0";"360.1937";"2.17";"NEUTRAL";"C21H28O5";"C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO";"MFYSYFVPBJMHGN-ZPOLXVRWSA-N"
"CHEMBL2107253";"SULFADIMETHOXINE SODIUM";"DI-METHOX|SODIUM SULFADIMETHOXINE|SULFADIMETHOXINE SODIUM|SULFADIMETHOXINE SODIUM SALT";"Small molecule";"4.0";"332.32";"";"";"0.88";"116.43";"7";"2";"0";"5";"N";"0.79";"6.91";"1.99";"1.26";"0.78";"2";"MOL";"0";"21";"8";"3";"0";"310.0736";"-1.52";"NEUTRAL";"C12H13N4NaO4S";"COc1cc([N-]S(=O)(=O)c2ccc(N)cc2)nc(OC)n1.[Na+]";"DQDZQHMCPDUUPC-UHFFFAOYSA-N"
"CHEMBL15245";"YOHIMBINE";"YOHIMBINE|YOHIMBINUM|Yohimbine";"Small molecule";"4.0";"354.45";"176";"583";"2.65";"65.56";"4";"2";"0";"1";"N";"0.77";"None";"7.22";"2.10";"1.88";"2";"MOL";"0";"26";"5";"2";"0";"354.1943";"1.17";"NEUTRAL";"C21H26N2O3";"COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O";"BLGXFZZNTVWLAY-SCYLSFHTSA-N"
"CHEMBL1115";"PYRIDOSTIGMINE";"Mestinon|PYRIDOSTIGMINE|PYRIDOSTIGMINE CATION|PYRIDOSTIGMINE ION|Pyridostigmine|Regonol";"Small molecule";"4.0";"181.22";"31";"86";"0.57";"33.42";"2";"0";"0";"1";"Y";"0.59";"None";"None";"-3.47";"-3.47";"1";"MOL";"0";"13";"4";"0";"0";"181.0972";"-0.29";"NEUTRAL";"C9H13N2O2+";"CN(C)C(=O)Oc1ccc[n+](C)c1";"RVOLLAQWKVFTGE-UHFFFAOYSA-N"
"CHEMBL242948";"POLAPREZINC";"Carnosine|POLAPREZINC|Z 103|Z-103";"Small molecule";"2.0";"226.24";"29";"112";"-1.13";"121.10";"4";"4";"0";"6";"N";"0.49";"3.36";"9.13";"-4.17";"-4.19";"1";"MOL";"0";"16";"7";"5";"0";"226.1066";"0.01";"ZWITTERION";"C9H14N4O3";"NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O";"CQOVPNPJLQNMDC-ZETCQYMHSA-N"
"CHEMBL2105613";"DIVALPROEX SODIUM";"ABBOTT 50711|ABBOTT-50711|DEPAKOTE CP|DEPAKOTE ER|DIVALPROEX|DIVALPROEX SODIUM|Depakote|SEMISODIUM VALPROATE|VALPROATE SEMISODIUM|VALPROIC ACID SODIUM SALT (2:1)";"Small molecule";"4.0";"310.41";"3";"5";"2.29";"37.30";"1";"1";"0";"5";"N";"0.64";"5.14";"None";"2.80";"0.56";"0";"MOL";"0";"10";"2";"1";"0";"144.1150";"0.38";"ACID";"C16H31NaO4";"CCCC(CCC)C(=O)O.CCCC(CCC)C(=O)[O-].[Na+]";"MSRILKIQRXUYCT-UHFFFAOYSA-M"
"CHEMBL44";"GENISTEIN";"(-)-.ALPHA.-ISOSPARTEINE|.ALPHA.-ISOSPARTEIN|.ALPHA.-ISOSPARTEINE|.ALPHA.-ISOSPARTEINE, (-)-|.ALPHA.-SPARTEINE|11-ISOSPARTEINE|4',5,7-TRIHYDROXYISOFLAVONE|BIO 300|BIO-300|Bonistein|FW-635I-2|GENISTEIN|GENISTEINE-ALKALOID|ISOSPARTEINE, ALPHA-|NPI-031L|NSC-36586|NSC-366737|SIPI-807-1|SOPHORICOL|SPARTEINE L-.ALPHA.-ISOSPARTEINE";"Small molecule";"2.0";"270.24";"476";"2011";"2.58";"90.90";"5";"3";"0";"1";"N";"0.63";"6.55";"None";"3.08";"2.12";"3";"MOL";"0";"20";"5";"3";"0";"270.0528";"1.35";"NEUTRAL";"C15H10O5";"O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12";"TZBJGXHYKVUXJN-UHFFFAOYSA-N"
"CHEMBL211471";"NEOSTIGMINE METHYLSULFATE";"BLOXIVERZ|INTRASTIGMINA|NEOSTIGMINE METHYL SULFATE|NEOSTIGMINE METHYLSULFATE|NEOSTIGMINE METHYLSULPHATE|NEOSTIGMINE METILSULFATE|NEOSTIGMINI METILSULFAS|NSC-93753|Prostigmine|ROBINUL-NEOSTIG|SYNTOSTIGMIN";"Small molecule";"4.0";"334.39";"13";"16";"1.94";"29.54";"2";"0";"0";"2";"Y";"0.72";"None";"None";"-2.25";"-2.25";"1";"MOL";"0";"16";"4";"0";"0";"223.1441";"-0.26";"None";"C13H22N2O6S";"CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.COS(=O)(=O)[O-]";"OSZNNLWOYWAHSS-UHFFFAOYSA-M"
"CHEMBL1256391";"PIRFENIDONE";"AMR-69|ESBRIET|NSC-748456|PIRESPA|PIRFENIDONE";"Small molecule";"4.0";"185.23";"40";"166";"2.15";"22.00";"2";"0";"0";"1";"Y";"0.67";"None";"None";"2.14";"2.14";"2";"MOL";"0";"14";"2";"0";"0";"185.0841";"-1.10";"NEUTRAL";"C12H11NO";"Cc1ccc(=O)n(-c2ccccc2)c1";"ISWRGOKTTBVCFA-UHFFFAOYSA-N"
"CHEMBL193482";"ESTRIOL";"16.ALPHA.,17.BETA.-ESTRIOL|16.ALPHA.-HYDROXYESTRADIOL|AACIFEMINE|COLPOGYN|ESTRIOL|ESTRIOL ACETATE BENZOATE|ESTRIOL PROPIONATE|ESTRIOL SUCCINATE|Estriol|GYNEST|INCURIN|NSC-12169|OESTRIOL|ORTHO-GYNEST|OVESTIN|TRIHYDROXYESTRIN|Theelol";"Small molecule";"4.0";"288.39";"149";"911";"2.58";"60.69";"3";"3";"0";"0";"N";"0.69";"10.33";"None";"2.67";"2.67";"1";"MOL";"0";"21";"3";"3";"0";"288.1725";"2.51";"NEUTRAL";"C18H24O3";"C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O";"PROQIPRRNZUXQM-ZXXIGWHRSA-N"
"CHEMBL547";"ISOTRETINOIN";"13 Cis-Retinoic Acid|13-CIS-RETINOIC ACID|ABSORICA|ABSORICA LD|Accutane|Amnesteem|Claravis|ISOTRETINOIN|ISOTREX|MYORISAN|NSC-758156|PAT-001|RETINOIC ACID 13-CIS-FORM|RETINOIC ACID, 13-CIS-|RO 4-3780|RO-4-3780|RO-43780|ROACCUTANE|Sotret|VITAMIN A ACID, 13-CIS|ZENATANE";"Small molecule";"4.0";"300.44";"181";"937";"5.60";"37.30";"1";"1";"1";"5";"N";"0.53";"4.76";"None";"5.01";"2.42";"0";"MOL";"0";"22";"2";"1";"1";"300.2089";"2.31";"ACID";"C20H28O2";"CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1";"SHGAZHPCJJPHSC-XFYACQKRSA-N"
"CHEMBL1027";"TIAGABINE";"A-70569-1|ABBOTT-70569|ABBOTT-70569 FREE BASE|ABBOTT-70569-1|ABBOTT-705691 FREE BASE|ABT-569|ABT-569 FREE BASE|GABITRIL|Gabitril|NNC-05-0328|NNC-050328 FREE BASE|NO-05-0328|NO-050328 FREE BASE|TIAGABINE|Tiagabine";"Small molecule";"4.0";"375.56";"22";"153";"5.04";"40.54";"4";"1";"1";"6";"N";"0.77";"4.14";"9.26";"2.60";"2.60";"2";"MOL";"0";"25";"3";"1";"1";"375.1327";"-0.62";"ZWITTERION";"C20H25NO2S2";"Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C";"PBJUNZJWGZTSKL-MRXNPFEDSA-N"
"CHEMBL4297747";"ENDOSTATIN";"ENDOSTATIN|YH 16|YH-16";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2109001";"CARBOXYMETHYLCELLULOSE SODIUM";"BLANDLAX|CARBOXYMETHYLCELLULOSE SODIUM|CARMELLOSE SODIUM|CELLUFRESH|CMC DAICEL 2450|Celluvisc|DAICEL 2450|DENVERCEL PH 2008A|E 466|E 468|E-466|GPPE PASTE|INS NO.466|INS-466|ORABASE|Refresh Plus, Cellufresh Formula|SODIUM CARBOXYMETHYL CELLULOSE|SODIUM CARBOXYMETHYLCELLULOSE|SODIUM CELLULOSE GLYCOLATE|SODIUM CMC";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297166";"TEICOPLANIN";"MDL 507|MDL-507|NSC-759183|TAGOCID|TARGOSID|TEICHOMYCIN A2|TEICOPLANIN|TEICOPLANIN A2|TEIKOPLANIN|TICOCIN|Targocid";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108209";"LENTINAN";"LC 33|LC-33|LENTINAN";"Unknown";"2.0";"";"2";"19";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545269";"SAR425899";"SAR425899";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545220";"LY2590443";"LY2590443";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201286";"OXYPHENONIUM";"OXYPHENONIUM|OXYPHENONIUM CATION|OXYPHENONIUM ION|Oxyphenonium";"Small molecule";"4.0";"348.51";"4";"11";"3.48";"46.53";"3";"1";"0";"8";"N";"0.58";"11.53";"None";"-0.20";"-0.20";"1";"MOL";"0";"25";"4";"1";"0";"348.2533";"0.09";"NEUTRAL";"C21H34NO3+";"CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1";"GFRUPHOKLBPHTQ-UHFFFAOYSA-N"
"CHEMBL575448";"BMS-754807";"BMS 754807|BMS-754807|BMS754807";"Small molecule";"2.0";"461.51";"971";"2323";"3.61";"116.13";"8";"3";"0";"6";"N";"0.38";"12.88";"4.21";"4.20";"4.20";"4";"MOL";"0";"34";"10";"3";"0";"461.2088";"-1.48";"NEUTRAL";"C23H24FN9O";"C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1";"LQVXSNNAFNGRAH-QHCPKHFHSA-N"
"CHEMBL285674";"ESTAZOLAM";"ABBOTT-47631|ESTAZOLAM|ESTAZOLAM CIV|Eurodin|NSC-290818|Prosom";"Small molecule";"4.0";"294.75";"14";"72";"3.27";"43.07";"4";"0";"0";"1";"N";"0.69";"None";"4.90";"2.90";"2.90";"3";"MOL";"0";"21";"4";"0";"0";"294.0672";"-1.04";"NEUTRAL";"C16H11ClN4";"Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2";"CDCHDCWJMGXXRH-UHFFFAOYSA-N"
"CHEMBL3545166";"DRINABANT";"AVE1625|DRINABANT|Drinabant";"Small molecule";"3.0";"497.39";"";"";"5.51";"40.62";"3";"0";"1";"6";"N";"0.45";"None";"4.98";"5.48";"5.48";"3";"MOL";"0";"32";"4";"0";"1";"496.0591";"-1.05";"NEUTRAL";"C23H20Cl2F2N2O2S";"CS(=O)(=O)N(c1cc(F)cc(F)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1";"IQQBRKLVEALROM-UHFFFAOYSA-N"
"CHEMBL599";"MELOXICAM";"ACTICAM|ANJESO|CONTACERA|COXICAM|EMDOCAM|FLEXICAM|INFLACAM|LOXICOM|MELFAX|MELOSUS|MELOVEM|MELOXICAM|MELOXIDOLOR|MELOXIDYL|MELOXIVET|MELOXORAL|METACAM|MOVATEC|Mobic|N-1539|N1539|QMIIZ ODT|RECOCAM|REVITACAM|RHEUMOCAM|UH-AC 62XX|UH-AC-62 XX|UHAC-62XX|VIVLODEX";"Small molecule";"4.0";"351.41";"143";"2415";"1.95";"99.60";"6";"2";"0";"2";"N";"0.86";"4.47";"0.47";"1.60";"-1.10";"2";"MOL";"0";"23";"7";"2";"0";"351.0347";"-1.58";"ACID";"C14H13N3O4S2";"Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1";"ZRVUJXDFFKFLMG-UHFFFAOYSA-N"
"CHEMBL203266";"TRIMETAZIDINE";"40045|DILATAN|TRIMETAZIDINE|VASTAREL|VASTAREL MR";"Small molecule";"4.0";"266.34";"124";"313";"1.12";"42.96";"5";"1";"0";"5";"N";"0.86";"None";"9.21";"0.91";"-0.90";"1";"MOL";"0";"19";"5";"1";"0";"266.1630";"-0.58";"BASE";"C14H22N2O3";"COc1ccc(CN2CCNCC2)c(OC)c1OC";"UHWVSEOVJBQKBE-UHFFFAOYSA-N"
"CHEMBL455917";"CHLORAL HYDRATE";"CHLORAL HYDRATE|CHLORALI HYDRAS|CHLORALUM|CLORAL HYDRATE|Chloral Hydrate|NSC-3210|Noctec|SK-Chloral Hydrate";"Small molecule";"4.0";"165.40";"7";"14";"0.67";"40.46";"2";"2";"0";"0";"Y";"0.41";"9.51";"None";"0.69";"0.69";"0";"MOL";"0";"7";"2";"2";"0";"163.9199";"0.06";"NEUTRAL";"C2H3Cl3O2";"OC(O)C(Cl)(Cl)Cl";"RNFNDJAIBTYOQL-UHFFFAOYSA-N"
"CHEMBL1201012";"FLURANDRENOLIDE";"33379|CORDRAN SP|Cordran|FLUDROXICORTIDE|FLUDROXYCORTIDE|FLURANDRENOLIDE|FLURANDRENOLONE|HAELAN|HAELAN-C|HAELAN-X|NSC-757869";"Small molecule";"4.0";"436.52";"123";"314";"2.50";"93.06";"6";"2";"0";"2";"N";"0.69";"13.74";"None";"1.56";"1.56";"0";"MOL";"0";"31";"6";"2";"0";"436.2261";"2.29";"NEUTRAL";"C24H33FO6";"CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1";"POPFMWWJOGLOIF-XWCQMRHXSA-N"
"CHEMBL3989522";"EDETATE CALCIUM DISODIUM";"ADSORBONAC|ANTALLIN|CALCIUM DISODIUM EDETATE|CALCIUM DISODIUM EDTA DIHYDRATE|CALCIUM SODIUM EDETATE HYDRATE|CALCIUM TETRACEMINE DISODIUM|CALCIUM TITRIPLEX|CALCIUMEDETATE SODIUM|Calcium Disodium EDTA|Calcium Disodium Edetate|Calcium Disodium Versenate|Calcium EDTA|Calcium Edetate Sodium|DETOXAMIN|DISODIUM CALCIUM EDTA|E-385|EDATHAMIL|EDETAMINE|EDETATE CALCIUM DISODIUM|EDTA CALCIUM|EDTA CALCIUM DISODIUM SALT|EDTA Calcium Disodium|Edthamil|INS NO.385|INS-385|LEDCLAIR|MOSATIL|NATRII CALCII EDETAS|NSC-310151|SODIUM CALCIUM EDETATE|SODIUM CALCIUMEDETATE|SORMETAL|Sodium Calcium Edetate|Sodium Calciumedetate|TETAZINE|Versene CA";"Small molecule";"4.0";"392.29";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"374.0015";"None";"None";"C10H14CaN2Na2O9";"O.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Ca+2].[Na+].[Na+]";"JHECKPXUCKQCSH-UHFFFAOYSA-J"
"CHEMBL552212";"LEXIBULIN";"CYT 997|CYT-997|CYT997|LEXIBULIN";"Small molecule";"2.0";"434.54";"15";"26";"4.95";"101.06";"6";"3";"0";"9";"N";"0.44";"11.75";"5.66";"4.35";"4.34";"3";"MOL";"0";"32";"8";"3";"0";"434.2430";"-1.60";"NEUTRAL";"C24H30N6O2";"CCC[C@H](Nc1nc(-c2ccc(NC(=O)NCC)c(OC)c2)ncc1C)c1cccnc1";"MTJHLONVHHPNSI-IBGZPJMESA-N"
"CHEMBL570015";"GSK-256066";"GSK-256066|GSK256066";"Small molecule";"2.0";"518.60";"19";"66";"3.93";"131.69";"7";"2";"1";"7";"N";"0.38";"13.75";"5.44";"4.33";"4.33";"4";"MOL";"0";"37";"9";"3";"1";"518.1624";"-1.67";"NEUTRAL";"C27H26N4O5S";"COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)N(C)C)c4)cc23)c1";"JFHROPTYMMSOLG-UHFFFAOYSA-N"
"CHEMBL1200544";"CEPHALEXIN";"66873|BIOCEF|CEFALEXIN|CEFALEXIN MONOHYDRATE|CEFANEX|CEPHALEXIN|CEPHALEXIN MONOHYDRATE|CEPOREX|Cefalexin hydrate|KIFLONE|Keflet|Keflex|LY-66873|NOVOLEXIN|NSC-758162|PANIXINE DISPERDOSE|TENKOREX";"Small molecule";"4.0";"365.41";"10";"10";"0.44";"112.73";"5";"3";"0";"4";"N";"0.68";"3.26";"7.23";"-2.14";"-2.50";"1";"MOL";"0";"24";"7";"4";"0";"347.0940";"0.27";"ACID";"C16H19N3O5S";"CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1.O";"AVGYWQBCYZHHPN-CYJZLJNKSA-N"
"CHEMBL556262";"FAROPENEM";"FAROPENEM|FROPENEM";"Small molecule";"3.0";"285.32";"25";"226";"0.37";"87.07";"5";"2";"0";"3";"N";"0.73";"3.97";"None";"-0.75";"-3.93";"0";"MOL";"0";"19";"6";"2";"0";"285.0671";"0.37";"ACID";"C12H15NO5S";"C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@H]12";"HGGAKXAHAYOLDJ-FHZUQPTBSA-N"
"CHEMBL3545408";"NALTALIMIDE";"Naltalimide|TAK-363|TAK363|TRK-130";"Small molecule";"2.0";"472.54";"";"";"2.62";"90.31";"6";"2";"0";"3";"N";"0.67";"10.29";"9.51";"2.24";"0.42";"2";"MOL";"0";"35";"7";"2";"0";"472.1998";"1.08";"BASE";"C28H28N2O5";"O=C1c2ccccc2C(=O)N1[C@@H]1CC[C@@]2(O)C3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)C1O5";"DHAITNWJDOSRBU-RCSSWNHXSA-N"
"CHEMBL489";"AFIMOXIFENE";"4-Hydroxytamoxifen|4-OHT|AFIMOXIFENE|Afimoxifene|TamoGel";"Small molecule";"3.0";"387.52";"56";"161";"5.70";"32.70";"3";"1";"1";"8";"N";"0.50";"9.45";"8.66";"5.69";"4.67";"3";"MOL";"0";"29";"3";"1";"1";"387.2198";"-0.21";"BASE";"C26H29NO2";"CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1";"TXUZVZSFRXZGTL-QPLCGJKRSA-N"
"CHEMBL468";"THALIDOMIDE";".ALPHA.-PHTHALIMIDOGLUTARIMIDE|CELGENE|CONTERGAN|DISTAVAL|K-17|MYRIN|N-PHTHALYLGLUTAMIC ACID IMIDE|NEUROSEDYN|NSC-527179|NSC-66847|PANTOSEDIV|PHARMION|SOFTENON|TALIDEX|THALED|THALIDOMIDE|THALIDOMIDE |Thalomid";"Small molecule";"4.0";"258.23";"226";"811";"0.09";"83.55";"4";"1";"0";"1";"N";"0.72";"11.59";"None";"0.02";"0.02";"1";"MOL";"0";"19";"6";"1";"0";"258.0641";"-0.24";"NEUTRAL";"C13H10N2O4";"O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1";"UEJJHQNACJXSKW-UHFFFAOYSA-N"
"CHEMBL127592";"OXETHAZAINE";"NSC-758444|OXETACAINE|OXETHAZAINE|STROCAIN|WY-806";"Small molecule";"3.0";"467.65";"28";"65";"3.24";"64.09";"4";"1";"0";"12";"N";"0.52";"None";"5.78";"3.16";"3.15";"2";"MOL";"0";"34";"6";"1";"0";"467.3148";"-0.48";"NEUTRAL";"C28H41N3O3";"CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1";"FTLDJPRFCGDUFH-UHFFFAOYSA-N"
"CHEMBL109480";"TANESPIMYCIN";"17-AAG|17AAG|BMS-722782|CNF-1010|CNF1010|KOS-953|NSC-330507|TANESPIMYCIN";"Small molecule";"3.0";"585.70";"652";"1103";"2.54";"166.28";"9";"4";"1";"6";"N";"0.27";"12.78";"None";"2.57";"2.57";"0";"MOL";"0";"42";"11";"5";"2";"585.3050";"2.38";"NEUTRAL";"C31H43N3O8";"C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O";"AYUNIORJHRXIBJ-TXHRRWQRSA-N"
"CHEMBL1201002";"CARTEOLOL HYDROCHLORIDE";"ABBOTT-43326|CARTEOLOL HCL|CARTEOLOL HYDROCHLORIDE|Cartrol|NSC-300906|OPC-1085|Ocupress|TEOPTIC";"Small molecule";"4.0";"328.84";"5";"13";"1.70";"70.59";"4";"3";"0";"5";"N";"0.77";"13.41";"9.76";"1.42";"-0.89";"1";"MOL";"0";"21";"5";"3";"0";"292.1787";"-0.34";"BASE";"C16H25ClN2O3";"CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2.Cl";"FYBXRCFPOTXTJF-UHFFFAOYSA-N"
"CHEMBL24072";"PRENYLAMINE";"B-436|PRENYLAMINE|PRENYLAMINE LACTATE";"Small molecule";"4.0";"329.49";"13";"45";"5.43";"12.03";"1";"1";"1";"8";"N";"0.58";"None";"10.48";"6.12";"3.26";"3";"MOL";"0";"25";"1";"1";"1";"329.2143";"-0.32";"BASE";"C24H27N";"CC(Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1";"IFFPICMESYHZPQ-UHFFFAOYSA-N"
"CHEMBL700";"SULFAPYRIDINE";"CONCORD 693|Coccoclase|DAGENAN|Eubasin|NSC-41791|NSC-4753|Piridazol|SULFAPYRIDINE|SULPHAPYRIDINE|Sulfanilamidopyridine|Sulfapyridine";"Small molecule";"4.0";"249.30";"36";"126";"1.46";"85.08";"4";"2";"0";"3";"N";"0.81";"6.24";"2.14";"1.01";"0.24";"2";"MOL";"0";"17";"5";"3";"0";"249.0572";"-1.63";"ACID";"C11H11N3O2S";"Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1";"GECHUMIMRBOMGK-UHFFFAOYSA-N"
"CHEMBL1200891";"OXYPHENCYCLIMINE HYDROCHLORIDE";"Daricon|NSC-528449|OXIPHENCYCLIMINE CHLORIDE|OXYPHENCYCLIMINE HCL|OXYPHENCYCLIMINE HYDROCHLORIDE";"Small molecule";"4.0";"380.92";"12";"26";"2.73";"62.13";"5";"1";"0";"5";"N";"0.83";"11.54";"9.27";"2.62";"0.86";"1";"MOL";"0";"25";"5";"1";"0";"344.2100";"-0.20";"BASE";"C20H29ClN2O3";"CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1.Cl";"WXAYTPABEADAAB-UHFFFAOYSA-N"
"CHEMBL2219640";"STRONTIUM CHLORIDE";"STRONTIUM CHLORIDE";"Small molecule";"4.0";"158.53";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"157.8433";"None";"None";"Cl2Sr";"[Cl-].[Cl-].[Sr+2]";"AHBGXTDRMVNFER-UHFFFAOYSA-L"
"CHEMBL1200940";"METOCLOPRAMIDE HYDROCHLORIDE";"'CLOPRA-''YELLOW'''|AHR-3070-C|CLOPRA|CLOPRA-'YELLOW'|GASTRESE L.A.|GASTROBID CONTINUS|GASTROFLUX|GASTROMAX|GIMOTI|MAXOLON SR|METIPAMID|METOCLOMEX|METOCLOPRAMIDE DIHYDROCHLORIDE MONOHYDRATE|METOCLOPRAMIDE HCL MONOHYDRATE|METOCLOPRAMIDE HYDROCHLORIDE|METOCLOPRAMIDE HYDROCHLORIDE MONOHYDRATE|METOCLOPRAMIDE INTENSOL|METOCLOPRAMIDE MONOHYDROCHLORIDE MONOHYDRATE|METOCLOPRAMIDI HYDROCHLORIDUM|METOX|METOZOLV ODT|METRAMID|MYGDALON|Maxolon|NSC-757117|PARMID|PRIMPERAN|REGLAN ODT|Reglan";"Small molecule";"4.0";"354.28";"2";"4";"2.00";"67.59";"4";"2";"0";"7";"N";"0.76";"None";"9.04";"1.40";"-0.25";"1";"MOL";"0";"20";"5";"3";"0";"299.1401";"-1.54";"BASE";"C14H25Cl2N3O3";"CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC.Cl.O";"KJBLQGHJOCAOJP-UHFFFAOYSA-N"
"CHEMBL2219642";"MAGNESIUM CHLORIDE";"MAGNESIUM CHLORIDE";"Small molecule";"4.0";"95.21";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"93.9227";"None";"None";"Cl2Mg";"[Cl-].[Cl-].[Mg+2]";"TWRXJAOTZQYOKJ-UHFFFAOYSA-L"
"CHEMBL1131";"ACITRETIN";"ACITRETIN|ETRETIN|NEOTIGASON|RO 10-1670|RO 10-1670/000|RO-101670000|Soriatane";"Small molecule";"4.0";"326.44";"44";"132";"5.17";"46.53";"2";"1";"1";"6";"N";"0.58";"4.77";"None";"5.59";"3.01";"1";"MOL";"0";"24";"3";"1";"1";"326.1882";"1.38";"ACID";"C21H26O3";"COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)c(C)c1C";"IHUNBGSDBOWDMA-AQFIFDHZSA-N"
"CHEMBL864";"CARBINOXAMINE";"CARBINOXAMINE|Carbinoxamine|Clistin|Palgic";"Small molecule";"4.0";"290.79";"13";"37";"3.40";"25.36";"3";"0";"0";"6";"N";"0.82";"None";"8.87";"3.27";"1.79";"2";"MOL";"0";"20";"3";"0";"0";"290.1186";"-1.33";"BASE";"C16H19ClN2O";"CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1";"OJFSXZCBGQGRNV-UHFFFAOYSA-N"
"CHEMBL3989504";"SITAFLOXACIN";"DU-6859A|SITAFLOXACIN|SITAFLOXACIN HYDRATE|SITAFLOXACIN SESQUIHYDRATE";"Small molecule";"2.0";"427.84";"";"";"2.70";"88.56";"5";"2";"0";"3";"N";"0.81";"5.51";"9.37";"-0.17";"-0.16";"2";"MOL";"0";"28";"6";"3";"0";"409.1005";"0.15";"ZWITTERION";"C19H20ClF2N3O4";"N[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2Cl)CC12CC2.O";"ANCJYRJLOUSQBW-JJZGMWGRSA-N"
"CHEMBL105442";"CI-1040";"CI 1040|CI-1040|PD-18435|PD-184352";"Small molecule";"2.0";"478.66";"985";"1248";"5.04";"50.36";"3";"2";"1";"6";"N";"0.45";"12.01";"None";"6.54";"6.54";"2";"MOL";"0";"25";"4";"2";"1";"477.9757";"-1.75";"NEUTRAL";"C17H14ClF2IN2O2";"O=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl";"GFMMXOIFOQCCGU-UHFFFAOYSA-N"
"CHEMBL4211107";"ATB-346";"ATB-346";"Small molecule";"2.0";"365.45";"7";"17";"4.19";"61.55";"4";"1";"0";"5";"N";"0.42";"12.45";"None";"4.53";"4.53";"3";"MOL";"0";"26";"4";"2";"0";"365.1086";"-0.51";"NEUTRAL";"C21H19NO3S";"COc1ccc2cc(C(C)C(=O)Oc3ccc(C(N)=S)cc3)ccc2c1";"YCNMAPLPQYQJFC-UHFFFAOYSA-N"
"CHEMBL2105700";"BEDAQUILINE FUMARATE";"BEDAQUILINE FUMARATE|R-403323|R403323|SIRTURO";"Small molecule";"4.0";"671.59";"1";"1";"7.13";"45.59";"4";"1";"2";"8";"N";"0.22";"13.61";"8.91";"7.13";"5.61";"5";"MOL";"0";"37";"4";"1";"2";"554.1569";"-0.55";"BASE";"C36H35BrN2O6";"COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12.O=C(O)/C=C/C(=O)O";"ZLVSPMRFRHMMOY-WWCCMVHESA-N"
"CHEMBL4297255";"ABP-700";"ABP-700";"Small molecule";"2.0";"314.34";"";"";"2.35";"70.42";"6";"0";"0";"5";"N";"0.79";"None";"4.24";"2.46";"2.46";"2";"MOL";"0";"23";"6";"0";"0";"314.1267";"0.05";"NEUTRAL";"C17H18N2O4";"COC(=O)C1(OC(=O)c2cncn2[C@H](C)c2ccccc2)CC1";"DRAFVCKNYNQOKR-GFCCVEGCSA-N"
"CHEMBL1614650";"EXATECAN";"DX-8951|EXATECAN";"Small molecule";"3.0";"435.46";"2";"6";"2.47";"107.44";"7";"2";"0";"1";"N";"0.45";"11.69";"9.52";"1.55";"-0.53";"3";"MOL";"0";"32";"7";"3";"0";"435.1594";"0.78";"BASE";"C24H22FN3O4";"CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](N)CC3";"ZVYVPGLRVWUPMP-FYSMJZIKSA-N"
"CHEMBL4650327";"GOVORESTAT";"AT-007|AT007|GOVORESTAT";"Small molecule";"3.0";"425.41";"";"";"3.76";"85.08";"7";"1";"0";"4";"N";"0.54";"3.69";"2.29";"3.36";"0.22";"4";"MOL";"0";"28";"6";"1";"0";"425.0116";"-1.93";"ACID";"C17H10F3N3O3S2";"O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2cscc12";"ORQGHAJIWGGFJK-UHFFFAOYSA-N"
"CHEMBL1697708";"MEZLOCILLIN SODIUM";"MEZLOCILLIN SODIUM|MEZLOCILLIN SODIUM MONOHYDRATE|MEZLOCILLIN SODIUM SALT|Mezlin|Mezlocillin sodium monohydrate";"Small molecule";"4.0";"561.57";"3";"7";"-0.23";"173.50";"8";"3";"1";"6";"N";"0.41";"3.49";"None";"-0.84";"-4.22";"1";"MOL";"0";"36";"13";"3";"2";"539.1145";"-0.19";"ACID";"C21H24N5NaO8S2";"CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+]";"GTGQRSIMEUWHPA-ZBJAFUORSA-M"
"CHEMBL4112929";"MILVEXIAN";"BMS 986177|BMS-986177|JNJ-70033093|MILVEXIAN";"Small molecule";"2.0";"626.46";"24";"44";"5.80";"125.41";"10";"1";"2";"4";"N";"0.27";"11.94";"2.64";"4.72";"4.72";"5";"MOL";"0";"43";"11";"1";"3";"625.1320";"-1.02";"NEUTRAL";"C28H23Cl2F2N9O2";"C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O";"FSWFYCYPTDLKON-CMJOXMDJSA-N"
"CHEMBL3186534";"RIVOCERANIB";"APATINIB|APATINIB FREE BASE|RIVOCERANIB|YN968D1|YN968D1 FREE BASE";"Small molecule";"3.0";"397.48";"302";"320";"4.68";"90.70";"5";"2";"0";"6";"N";"0.63";"None";"5.41";"4.29";"4.29";"3";"MOL";"0";"30";"6";"2";"0";"397.1903";"-1.29";"NEUTRAL";"C24H23N5O";"N#CC1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CCCC1";"WPEWQEMJFLWMLV-UHFFFAOYSA-N"
"CHEMBL3427435";"CTT-1057";"CTT-1057|CTT1057";"Small molecule";"3.0";"706.61";"2";"3";"0.84";"295.06";"9";"9";"2";"25";"N";"0.05";"2.77";"None";"-0.59";"-15.82";"1";"MOL";"0";"48";"18";"9";"3";"706.2263";"-0.08";"ACID";"C28H40FN4O14P";"O=C(O)CC[C@H](NP(=O)(O)OCCC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCNC(=O)c1ccc(F)cc1)C(=O)O)C(=O)O)C(=O)O";"IZLOSIXADNUSCM-ACRUOGEOSA-N"
"CHEMBL4084907";"BIMIRALISIB";"BIMIRALISIB|NC-B5|NCB5|PI3K-IN-2|PQR-309|PQR309";"Small molecule";"2.0";"411.39";"33";"135";"1.21";"102.52";"9";"1";"0";"3";"N";"0.80";"None";"5.73";"2.72";"2.71";"2";"MOL";"0";"29";"9";"2";"0";"411.1631";"-0.87";"NEUTRAL";"C17H20F3N7O2";"Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1";"ADGGYDAFIHSYFI-UHFFFAOYSA-N"
"CHEMBL4297588";"ODEVIXIBAT";"A-4250|A4250|AR-H064974|AZD-8294|AZD8294|BYLVAY|ODEVIXIBAT|ODEVIXIBAT SESQUIHYDRATE";"Small molecule";"4.0";"740.94";"";"";"5.88";"174.37";"9";"5";"2";"17";"N";"0.11";"3.40";"None";"6.28";"2.87";"3";"MOL";"0";"51";"12";"5";"3";"740.2914";"-0.59";"ACID";"C37H48N4O8S2";"CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@@H](CC)C(=O)O)c3ccc(O)cc3)cc2S(=O)(=O)N1";"XULSCZPZVQIMFM-IPZQJPLYSA-N"
"CHEMBL3989916";"TIGILANOL TIGLATE";"EBC-46|EBI-46|TIGILANOL TIGLATE";"Small molecule";"2.0";"562.66";"2";"2";"1.23";"163.12";"10";"4";"1";"6";"N";"0.21";"11.64";"None";"2.17";"2.17";"0";"MOL";"0";"40";"10";"4";"1";"562.2778";"3.44";"NEUTRAL";"C30H42O10";"C/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@H]([C@@H]3C(C)(C)[C@]13OC(=O)[C@@H](C)CC)[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@H]12";"YLQZMOUMDYVSQR-FOWZUWBHSA-N"
"CHEMBL43048";"MIDOMAFETAMINE";"3,4-METHYLENEDIOXYMETAMPHETAMINE|3,4-METHYLENEDIOXYMETHAMPHETAMINE|ECSTASY|MDMA|METHYLENEDIOXYMETAMPHETAMINE|METHYLENEDIOXYMETHAMFETAMINE|METHYLENEDIOXYMETHAMPHETAMINE|MIDOMAFETAMINE|Methylenedioxy Methamphetamine";"Small molecule";"3.0";"193.25";"14";"90";"1.57";"30.49";"3";"1";"0";"3";"Y";"0.79";"None";"10.14";"1.86";"-0.76";"1";"MOL";"0";"14";"3";"1";"0";"193.1103";"0.11";"BASE";"C11H15NO2";"CNC(C)Cc1ccc2c(c1)OCO2";"SHXWCVYOXRDMCX-UHFFFAOYSA-N"
"CHEMBL279014";"LUCANTHONE";"LUCANTHONE";"Small molecule";"2.0";"340.49";"10";"14";"4.48";"32.34";"4";"1";"0";"6";"N";"0.67";"None";"8.69";"5.02";"3.70";"3";"MOL";"0";"24";"3";"1";"0";"340.1609";"-1.38";"BASE";"C20H24N2OS";"CCN(CC)CCNc1ccc(C)c2sc3ccccc3c(=O)c12";"FBQPGGIHOFZRGH-UHFFFAOYSA-N"
"CHEMBL2105655";"SOTRASTAURIN ACETATE";"AEB071|SOTRASTAURIN ACETATE";"Small molecule";"2.0";"498.54";"";"";"2.43";"94.22";"6";"2";"0";"3";"N";"0.48";"9.66";"7.40";"3.27";"2.96";"4";"MOL";"0";"33";"8";"2";"0";"438.1804";"-0.57";"NEUTRAL";"C27H26N6O4";"CC(=O)O.CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1";"RVEUYBMXVVDLFO-UHFFFAOYSA-N"
"CHEMBL2216859";"NEMIRALISIB";"GSK-2269557|GSK-2269557 FREE BASE|GSK-2269557A|GSK2269557A|NEMIRALISIB";"Small molecule";"2.0";"440.55";"9";"21";"4.89";"76.98";"5";"2";"0";"5";"N";"0.41";"11.32";"7.82";"3.49";"2.93";"5";"MOL";"0";"33";"7";"2";"0";"440.2325";"-1.18";"NEUTRAL";"C26H28N6O";"CC(C)N1CCN(Cc2cnc(-c3cc(-c4cccc5[nH]ccc45)cc4[nH]ncc34)o2)CC1";"MCIDWGZGWVSZMK-UHFFFAOYSA-N"
"CHEMBL4650332";"ETAVOPIVAT";"ETAVOPIVAT|FT-4202";"Small molecule";"2.0";"457.51";"1";"1";"0.77";"109.27";"7";"1";"0";"5";"N";"0.66";"None";"None";"-0.25";"-0.25";"2";"MOL";"0";"32";"9";"1";"0";"457.1308";"-0.75";"NEUTRAL";"C22H23N3O6S";"O=C([C@H](CO)c1ccccc1)N1CC2=C(C1)CN(S(=O)(=O)c1cnc3c(c1)OCCO3)C2";"KZFFYEPYCVDOGE-LJQANCHMSA-N"
"CHEMBL3948730";"UMBRALISIB";"RP-5264|RP5264|TGR 1202|TGR-1202 FREE BASE|TGR-1202 base|UMBRALISIB";"Small molecule";"4.0";"571.56";"21";"61";"6.66";"109.06";"8";"1";"2";"6";"N";"0.24";"None";"4.01";"6.13";"6.13";"6";"MOL";"0";"42";"8";"2";"2";"571.1831";"-0.88";"NEUTRAL";"C31H24F3N5O3";"CC(C)Oc1ccc(-c2nn([C@@H](C)c3oc4ccc(F)cc4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cc1F";"IUVCFHHAEHNCFT-INIZCTEOSA-N"
"CHEMBL3545017";"GTX-758";"Capesaris|GTX 758|GTx-758";"Small molecule";"2.0";"341.31";"2";"2";"4.35";"60.77";"3";"2";"0";"3";"N";"0.74";"7.54";"None";"4.27";"4.03";"3";"MOL";"0";"25";"4";"2";"0";"341.0863";"-0.93";"NEUTRAL";"C19H13F2NO3";"O=C(c1ccc(O)c(F)c1)N(c1ccc(O)cc1)c1ccc(F)cc1";"FBCQEUMZZNVQKD-UHFFFAOYSA-N"
"CHEMBL491473";"CEDIRANIB";"AZD-2171|AZD2171|CEDIRANIB|Cediranib|Recentin|ZD-2171";"Small molecule";"3.0";"450.51";"492";"939";"5.22";"72.50";"6";"1";"1";"8";"N";"0.37";"None";"9.14";"4.13";"2.39";"4";"MOL";"0";"33";"7";"1";"1";"450.2067";"-1.09";"BASE";"C25H27FN4O3";"COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1";"XXJWYDDUDKYVKI-UHFFFAOYSA-N"
"CHEMBL2111108";"TARIBAVIRIN";"TARIBAVIRIN";"Small molecule";"3.0";"243.22";"4";"4";"-2.83";"150.50";"8";"5";"0";"3";"N";"0.28";"12.42";"5.34";"-2.54";"-2.54";"1";"MOL";"0";"17";"9";"6";"1";"243.0968";"0.86";"NEUTRAL";"C8H13N5O4";"N=C(N)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1";"NHKZSTHOYNWEEZ-AFCXAGJDSA-N"
"CHEMBL1200937";"DALFOPRISTIN";"DALFOPRISTIN|RP 54476|RP-54476";"Small molecule";"4.0";"690.86";"5";"14";"2.27";"176.42";"11";"2";"2";"7";"N";"0.40";"13.17";"7.09";"1.58";"1.41";"1";"MOL";"0";"48";"13";"2";"2";"690.3299";"1.02";"NEUTRAL";"C34H50N4O9S";"CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C(=O)c3coc(n3)CC(=O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@@H](C)[C@@H](C(C)C)OC(=O)[C@@H]12";"SUYRLXYYZQTJHF-VMBLUXKRSA-N"
"CHEMBL2103824";"ARHALOFENATE";"ARHALOFENATE|Arhalofenate|CB-102|CB102|JNJ-39659100|M-102|M102|MBX-102";"Small molecule";"2.0";"415.80";"3";"8";"4.16";"64.63";"4";"1";"0";"7";"N";"0.54";"None";"None";"3.88";"3.88";"2";"MOL";"0";"28";"5";"1";"0";"415.0798";"-1.34";"NEUTRAL";"C19H17ClF3NO4";"CC(=O)NCCOC(=O)[C@H](Oc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1";"BJBCSGQLZQGGIQ-QGZVFWFLSA-N"
"CHEMBL3545043";"ASAPIPRANT";"ASAPIPRANT|Asapiprant|BGE 175|BGE-175|BGE175|S-555739";"Small molecule";"3.0";"501.56";"10";"26";"3.10";"122.41";"8";"1";"1";"9";"N";"0.47";"4.13";"0.64";"2.67";"-0.41";"3";"MOL";"0";"35";"10";"1";"1";"501.1570";"-1.43";"ACID";"C24H27N3O7S";"CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3ccc(-c4ncco4)c(OCC(=O)O)c3)CC2)cc1";"ZMZNWNTZRWXTJU-UHFFFAOYSA-N"
"CHEMBL1201248";"CISATRACURIUM";"CISATRACURIUM|CISATRACURIUM CATION|CISATRACURIUM ION|Cisatracurium|NIMBEX";"Small molecule";"4.0";"929.16";"5";"23";"8.07";"126.44";"12";"0";"3";"24";"N";"0.04";"None";"None";"-0.96";"-0.96";"4";"MOL";"0";"67";"14";"0";"3";"928.5074";"0.36";"NEUTRAL";"C53H72N2O12+2";"COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)cc1OC";"YXSLJKQTIDHPOT-LJCJQEJUSA-N"
"CHEMBL2381848";"PF-06291874";"PF-06291874";"Small molecule";"2.0";"503.52";"38";"151";"5.63";"93.45";"5";"2";"2";"10";"N";"0.37";"3.89";"0.68";"5.70";"2.48";"3";"MOL";"0";"36";"7";"2";"2";"503.2032";"-0.76";"ACID";"C26H28F3N3O4";"CCC[C@H](Oc1cc(C)c(-n2cc(C(F)(F)F)cn2)c(C)c1)c1ccc(C(=O)NCCC(=O)O)cc1";"IBDYYOQKQCCSDP-QFIPXVFZSA-N"
"CHEMBL466659";"PENTAERYTHRITOL TETRANITRATE";"CARDIACAP|MYCARDOL|PENTAERITHRITOL TETRANITRATE|PENTAERITHRITYL TETRANITRATE|PENTAERYTHRITOL TETRANITRATE|PENTAERYTHRITYL TETRANITRATE|PENTALONG|PENTANITROL|PERITRATE SA|Pentritol Tempules|Peritrate";"Small molecule";"4.0";"316.14";"3";"4";"-1.19";"209.48";"12";"0";"1";"12";"N";"0.31";"None";"None";"0.06";"0.06";"0";"MOL";"0";"21";"16";"0";"1";"316.0139";"-0.30";"None";"C5H8N4O12";"O=[N+]([O-])OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-]";"TZRXHJWUDPFEEY-UHFFFAOYSA-N"
"CHEMBL451770";"[18F]DPA-714";"[18F]DPA-714";"Small molecule";"2.0";"397.48";"17";"74";"3.77";"59.73";"5";"0";"0";"8";"N";"0.58";"None";"1.43";"3.05";"3.05";"3";"MOL";"0";"29";"6";"0";"0";"398.2118";"-1.77";"NEUTRAL";"C22H27FN4O2";"CCN(CC)C(=O)Cc1c(-c2ccc(OCC[18F])cc2)nn2c(C)cc(C)nc12";"FLZZFWBNYJNHMY-VNRZBHCFSA-N"
"CHEMBL433";"VALPROATE SODIUM";"A-44090|ABBOTT 44090|ABBOTT-44090|DELEPSINE|DEPAKINE|Depacon|Depakote|Depakote CP|Depakote ER|EPILIM|EPILIM 200|EPILIM 500|EPILIM CHRONO 200|EPILIM CHRONO 300|EPILIM CHRONO 500|EPILIM CHRONOSPHERE|EPILIM IV|EPISENTA|KENTILIM|KW-6066N|NATRII VALPROAS|NSC-732626|NSC-757376|ORFIRIL|ORLEPT|SELENICA|SODIUM 2-PROPYLPENTANOATE|SODIUM VALPROATE|VALPROATE SODIUM|VALPROIC ACID SODIUM SALT (1:1)|VALPROIC ACID, SODIUM|VALPROIC ACID, SODIUM SALT";"Small molecule";"4.0";"166.20";"49";"540";"2.29";"37.30";"1";"1";"0";"5";"N";"0.64";"5.14";"None";"2.80";"0.56";"0";"MOL";"0";"10";"2";"1";"0";"144.1150";"0.38";"ACID";"C8H15NaO2";"CCCC(CCC)C(=O)[O-].[Na+]";"AEQFSUDEHCCHBT-UHFFFAOYSA-M"
"CHEMBL1095032";"LETAXABAN";"LETAXABAN|TAK 442|TAK-442";"Small molecule";"2.0";"479.99";"16";"32";"2.03";"107.02";"5";"2";"0";"5";"N";"0.68";"12.26";"None";"0.23";"0.23";"2";"MOL";"0";"32";"8";"2";"0";"479.1282";"-1.10";"NEUTRAL";"C22H26ClN3O5S";"O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCNC2=O)CC1";"GEHAEMCVKDPMKO-HXUWFJFHSA-N"
"CHEMBL1630578";"TIRILAZAD";"TIRILAZAD|U 74006|U-74006";"Small molecule";"3.0";"624.87";"108";"287";"5.46";"72.88";"8";"0";"2";"6";"N";"0.39";"None";"6.88";"6.63";"6.55";"1";"MOL";"0";"46";"8";"0";"2";"624.4152";"0.53";"NEUTRAL";"C38H52N6O2";"C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(c2cc(N3CCCC3)nc(N3CCCC3)n2)CC1";"RBKASMJPSJDQKY-RBFSKHHSSA-N"
"CHEMBL3039507";"SOTAGLIFLOZIN";"LP-802034|LX-4211|LX4211|SAR-439954|SAR439954|SOTAGLIFLOZIN";"Small molecule";"4.0";"424.95";"7";"35";"3.17";"79.15";"6";"3";"0";"6";"N";"0.66";"12.47";"None";"3.73";"3.73";"2";"MOL";"0";"28";"5";"3";"0";"424.1111";"0.10";"NEUTRAL";"C21H25ClO5S";"CCOc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1";"QKDRXGFQVGOQKS-CRSSMBPESA-N"
"CHEMBL3187246";"METHAPYRILENE FUMARATE";"METHAPYRILENE FUMARATE";"Small molecule";"4.0";"871.00";"";"";"2.71";"19.37";"4";"0";"0";"6";"N";"0.80";"None";"8.76";"3.11";"1.73";"2";"MOL";"0";"18";"3";"0";"0";"261.1300";"-2.08";"BASE";"C40H50N6O12S2";"CN(C)CCN(Cc1cccs1)c1ccccn1.CN(C)CCN(Cc1cccs1)c1ccccn1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O";"OLGIEIJNOQGBSS-VQYXCCSOSA-N"
"CHEMBL1517";"OXYTETRACYCLINE";"5-HYDROXYTETRACYCLINE DIHYDRATE|BERKMYCEN|CHEMOCYCLINE|E703|GALENOMYCIN|Hi-Tet|IMPERACIN|Microtet|NITOX|NSC-757262|NSC-9169|OXITETRACYCLINE|OXTC|OXYMYCIN|OXYTETRACYCLINE|OXYTETRACYCLINE (ANHYDROUS)|OXYTETRACYCLINE ANHYDROUS|OXYTETRACYCLINE DEHYDRATE|OXYTETRACYCLINE DIHYDRATE|OXYTETRACYCLINUM DIHYDRAS|OXYTETRAMIX-250|Oxytetracycline|TERRAFUNGINE|TERRAMYCINE|Terramycin|Tetraplex|UNIMYCIN";"Small molecule";"4.0";"460.44";"184";"726";"-1.24";"201.85";"10";"7";"1";"2";"N";"0.26";"2.84";"7.38";"-4.50";"-4.82";"1";"MOL";"0";"33";"11";"8";"2";"460.1482";"1.83";"ACID";"C22H24N2O9";"CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12";"IWVCMVBTMGNXQD-PXOLEDIWSA-N"
"CHEMBL4297385";"NS-2359";"GSK-372,475|GSK-372475|GSK372475|NS-2359|NS2359";"Small molecule";"2.0";"314.26";"";"";"4.21";"12.47";"2";"0";"0";"3";"N";"0.83";"None";"9.76";"3.81";"1.48";"1";"MOL";"0";"20";"2";"0";"0";"313.1000";"0.22";"BASE";"C16H21Cl2NO";"COC[C@@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@H]1N2C";"PGYDXVBZYKQYCS-VPWBDBDCSA-N"
"CHEMBL1789842";"INDACATEROL MALEATE";"ARCAPTA NEOHALER|INDACATEROL (AS MALEATE)|INDACATEROL MALEATE|INDACTEROL MALEATE|ONBREZ BREEZHALER|QAB-149-AFA|QAB149-AFA";"Small molecule";"4.0";"508.57";"4";"11";"3.15";"85.35";"4";"4";"0";"6";"N";"0.52";"8.51";"9.71";"3.26";"2.32";"3";"MOL";"0";"29";"5";"4";"0";"392.2100";"0.35";"BASE";"C28H32N2O7";"CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2.O=C(O)/C=C\C(=O)O";"IREJFXIHXRZFER-PCBAQXHCSA-N"
"CHEMBL3989725";"LODOXAMIDE TROMETHAMINE";"ALOMIDE ALLERGY|Alomide|LODOXAMIDE TROMETAMOL|LODOXAMIDE TROMETHAMINE|LODOXAMIDE TROMETHAMINE SALT|U-42,585E|U-42585E";"Small molecule";"4.0";"553.91";"";"";"0.26";"156.59";"5";"4";"0";"2";"N";"0.57";"0.56";"None";"0.83";"-6.23";"1";"MOL";"0";"21";"9";"4";"0";"310.9945";"-0.88";"ACID";"C19H28ClN5O12";"N#Cc1cc(NC(=O)C(=O)O)c(Cl)c(NC(=O)C(=O)O)c1.NC(CO)(CO)CO.NC(CO)(CO)CO";"JJOFNSLZHKIJEV-UHFFFAOYSA-N"
"CHEMBL1088";"MESORIDAZINE";"Lidanar|MESORIDAZINE|Mesoridazine|NC-123|NSC-186066|Serentil|THIORIDAZINE-2-SULFOXIDE|TPS-23";"Small molecule";"4.0";"386.59";"72";"128";"4.90";"29.54";"4";"0";"0";"4";"N";"0.70";"None";"8.19";"3.57";"2.72";"2";"MOL";"0";"26";"3";"0";"0";"386.1487";"-0.60";"NEUTRAL";"C21H26N2OS2";"CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21";"SLVMESMUVMCQIY-UHFFFAOYSA-N"
"CHEMBL1201749";"DIFLUPREDNATE";"DIFLUPREDNATE|DUREZOL|W 6309|W-6309";"Small molecule";"4.0";"508.56";"19";"30";"3.52";"106.97";"7";"1";"1";"6";"N";"0.55";"13.58";"None";"3.00";"3.00";"0";"MOL";"0";"36";"7";"1";"1";"508.2273";"1.71";"NEUTRAL";"C27H34F2O7";"CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C";"WYQPLTPSGFELIB-JTQPXKBDSA-N"
"CHEMBL451930";"PLITIDEPSIN";"APLIDIN|APLIDINE|PLITIDEPSIN";"Small molecule";"3.0";"1110.36";"1";"2";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1109.6260";"None";"None";"C57H87N7O15";"CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)C(C)=O)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@H](C(C)C)OC(=O)C[C@@H]1O";"UUSZLLQJYRSZIS-LXNNNBEUSA-N"
"CHEMBL2165615";"PF-04937319";"PF-04937319";"Small molecule";"2.0";"432.44";"18";"70";"3.38";"123.34";"8";"1";"0";"5";"N";"0.51";"13.15";"1.58";"1.30";"1.30";"4";"MOL";"0";"32";"10";"1";"0";"432.1546";"-0.85";"NEUTRAL";"C22H20N6O4";"Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)nc3)c3cc(C)oc3c2)cn1";"MASKQITXHVYVFL-UHFFFAOYSA-N"
"CHEMBL4301914";"CONTEZOLID ACEFOSAMIL";"";"Small molecule";"3.0";"530.35";"";"";"2.88";"142.72";"9";"1";"1";"7";"N";"0.42";"1.36";"None";"1.76";"-0.62";"2";"MOL";"0";"36";"12";"1";"2";"530.0814";"-0.40";"ACID";"C20H18F3N4O8P";"CC(=O)OP(=O)(O)N(C[C@H]1CN(c2cc(F)c(N3C=CC(=O)CC3)c(F)c2F)C(=O)O1)c1ccon1";"YCRAGJLWFBGKFE-CYBMUJFWSA-N"
"CHEMBL398891";"THIOUREA, N-(5-BROMO-2-PYRIDINYL)-N'-(2-(2-CHLORO-3-ETHOXY-6-FLUOROPHENYL)ETHYL)-";"PT-112|Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl)-";"Small molecule";"2.0";"432.75";"3";"11";"4.56";"46.18";"3";"2";"0";"6";"N";"0.66";"13.21";"1.20";"5.10";"5.10";"2";"MOL";"0";"24";"4";"2";"0";"430.9870";"-2.06";"NEUTRAL";"C16H16BrClFN3OS";"CCOc1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1Cl";"DTHZUSMREBJMBT-UHFFFAOYSA-N"
"CHEMBL110691";"CHLORMADINONE ACETATE";"CHLORMADINONE|CHLORMADINONE ACETATE|LUTORAL|NORMENON|NSC-92338|RS-1280";"Small molecule";"4.0";"404.93";"140";"648";"4.75";"60.44";"4";"0";"0";"2";"N";"0.62";"None";"None";"3.72";"3.72";"0";"MOL";"0";"28";"4";"0";"0";"404.1754";"1.75";"NEUTRAL";"C23H29ClO4";"CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C";"QMBJSIBWORFWQT-DFXBJWIESA-N"
"CHEMBL2364720";"PHENETHICILLIN POTASSIUM";"ASTRACILLIN|BROXIL|Chemipen|DRAMCILLIN S|MAXIPEN|ORALOPEN|PENICILLIN-152 POTASSIUM|PHENETHICILLIN K SALT|PHENETHICILLIN POTASSIUM|PHENETICILLIN POTASSIUM|POTASSIUM PHENETHICILLIN|Syncillin";"Small molecule";"4.0";"402.51";"3";"3";"1.09";"95.94";"5";"2";"0";"5";"N";"0.76";"3.47";"None";"1.33";"-2.05";"1";"MOL";"0";"25";"7";"2";"0";"364.1093";"0.11";"ACID";"C17H19KN2O5S";"CC(Oc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].[K+]";"ORMNNUPLFAPCFD-DVLYDCSHSA-M"
"CHEMBL942";"BISACODYL";"BIOLAX|BISACODYL|Bisacodyl|Correctol Tablets, Caplets|DULCODOS|Dulcolax|ENTROLAX|EVAC-Q-TABS|Feen-a-Mint Tablets|MODANE|NSC-755914|SK-Bisacodyl|Theralax";"Small molecule";"4.0";"361.40";"217";"629";"4.11";"65.49";"5";"0";"0";"5";"N";"0.51";"None";"4.08";"3.61";"3.61";"3";"MOL";"0";"27";"5";"0";"0";"361.1314";"-0.36";"NEUTRAL";"C22H19NO4";"CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1";"KHOITXIGCFIULA-UHFFFAOYSA-N"
"CHEMBL1237132";"CLEVIDIPINE";"CLEVIDEPINE|CLEVIDEPINE BUTYRATE|CLEVIDIPINE|CLEVIDIPINE BUTYRATE|CLEVIPREX";"Small molecule";"4.0";"456.32";"8";"23";"4.25";"90.93";"7";"1";"0";"7";"N";"0.48";"None";"None";"4.09";"4.09";"1";"MOL";"0";"30";"7";"1";"0";"455.0902";"-0.42";"NEUTRAL";"C21H23Cl2NO6";"CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl";"KPBZROQVTHLCDU-UHFFFAOYSA-N"
"CHEMBL1909289";"XENAZOIC ACID";"CV 58903|CV-58903|NSC-43842|NSC-58991|NSC-59182|SKF-8318|XANALAMINE|XENALAMINE|XENAZOIC ACID|XENOVIS";"Small molecule";"4.0";"375.42";"4";"23";"4.71";"75.63";"4";"2";"0";"8";"N";"0.44";"4.68";"None";"4.69";"2.04";"3";"MOL";"0";"28";"5";"2";"0";"375.1471";"-0.34";"ACID";"C23H21NO4";"CCOC(Nc1ccc(C(=O)O)cc1)C(=O)c1ccc(-c2ccccc2)cc1";"BPOMPTVRBWXZBY-UHFFFAOYSA-N"
"CHEMBL1201154";"PROCHLORPERAZINE EDISYLATE";"Compazine|NSC-757299|PROCHLORPERAZINE EDISILATE|PROCHLORPERAZINE EDISYLATE|PROCHLORPERAZINE EDISYLATE SALT|PROCHLORPERAZINE ETHANEDISULFONATE";"Small molecule";"4.0";"564.15";"36";"63";"4.58";"9.72";"4";"0";"0";"4";"N";"0.78";"None";"7.99";"4.38";"3.69";"2";"MOL";"0";"25";"3";"0";"0";"373.1379";"-1.53";"NEUTRAL";"C22H30ClN3O6S3";"CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.O=S(=O)(O)CCS(=O)(=O)O";"SWOUGRBFXFILIB-UHFFFAOYSA-N"
"CHEMBL2105722";"NOMEGESTROL";"NOMEGESTROL";"Small molecule";"4.0";"328.45";"2";"19";"3.61";"54.37";"3";"1";"0";"1";"N";"0.80";"12.70";"None";"2.98";"2.98";"0";"MOL";"0";"24";"3";"1";"0";"328.2038";"2.10";"NEUTRAL";"C21H28O3";"CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C";"KZUIYQJTUIACIG-YBZCJVABSA-N"
"CHEMBL501259";"ERITORAN";"E5564|ERITORAN";"Small molecule";"3.0";"1313.68";"2";"5";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1312.8430";"None";"None";"C66H126N2O19P2";"CCCCCC/C=C\CCCCCCCCCC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](NC(=O)CC(=O)CCCCCCCCCCC)[C@@H](OCCCCCCCCCC)[C@@H]2O)O[C@H](COC)[C@@H](OP(=O)(O)O)[C@@H]1OCC[C@@H](CCCCCCC)OC";"BPSMYQFMCXXNPC-MFCPCZTFSA-N"
"CHEMBL4297378";"DURLOBACTAM SODIUM";"DURLOBACTAM SODIUM|ETX-2514|ETX-2514 SODIUM|ETX2514|ETX2514 sodium";"Small molecule";"3.0";"299.24";"1";"5";"-1.36";"130.24";"5";"2";"0";"3";"N";"0.48";"-1.94";"None";"-1.57";"-3.95";"0";"MOL";"0";"18";"9";"3";"0";"277.0369";"0.17";"ACID";"C8H10N3NaO6S";"CC1=C[C@@H]2CN(C(=O)N2OS(=O)(=O)[O-])[C@@H]1C(N)=O.[Na+]";"WHHNOICWPZIYKI-IBTYICNHSA-M"
"CHEMBL1718";"NALOXONE HYDROCHLORIDE";"ANHYDROUS NALOXONE HYDROCHLORIDE|EN-15304|EVZIO|EVZIO (AUTOINJECTOR)|KLOXXADO|NALOXONE HCL|NALOXONE HYDROCHLORIDE|NALOXONE HYDROCHLORIDE (AUTOINJECTOR)|NALOXONE HYDROCHLORIDE ANHYDROUS|NALOXONI HYDROCHLORIDUM ANHYDROUS|NARCAN NEONATAL|NARCANTI|NIH 7890|NSC-757109|Nalone|Naloxone|Narcan|Narconil|PRENOXAD|ZIMHI";"Small molecule";"4.0";"363.84";"25";"66";"1.30";"70.00";"5";"2";"0";"2";"N";"0.80";"10.07";"7.84";"1.62";"1.04";"1";"MOL";"0";"24";"5";"2";"0";"327.1471";"1.94";"NEUTRAL";"C19H22ClNO4";"C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.Cl";"RGPDIGOSVORSAK-STHHAXOLSA-N"
"CHEMBL888";"GEMCITABINE";"GEMCITABINE|GEMZAR|Gemcitabine|Gemzar|LY-188011|LY188011|NSC-613327";"Small molecule";"4.0";"263.20";"856";"2236";"-1.29";"110.60";"7";"3";"0";"2";"N";"0.61";"11.52";"None";"-1.47";"-1.47";"1";"MOL";"0";"18";"7";"4";"0";"263.0718";"1.30";"NEUTRAL";"C9H11F2N3O4";"Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1";"SDUQYLNIPVEERB-QPPQHZFASA-N"
"CHEMBL2104765";"TRIMEGESTONE";"RU 27987|RU-27987|TRIMEGESTONE";"Small molecule";"3.0";"342.48";"";"";"4.15";"54.37";"3";"1";"0";"2";"N";"0.82";"13.70";"None";"3.71";"3.71";"0";"MOL";"0";"25";"3";"1";"0";"342.2195";"1.75";"NEUTRAL";"C22H30O3";"C[C@H](O)C(=O)[C@@]1(C)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3CC[C@@]21C";"JUNDJWOLDSCTFK-MTZCLOFQSA-N"
"CHEMBL2338329";"ROXADUSTAT";"ASP-1517|ASP1517|FG-4592|FG4592|ROXADUSTAT";"Small molecule";"4.0";"352.35";"22";"94";"2.86";"108.75";"5";"3";"0";"5";"N";"0.65";"2.75";"3.84";"1.85";"-0.86";"3";"MOL";"0";"26";"7";"3";"0";"352.1059";"-0.42";"ACID";"C19H16N2O5";"Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12";"YOZBGTLTNGAVFU-UHFFFAOYSA-N"
"CHEMBL812";"PYRIDOSTIGMINE BROMIDE";"KALIMIN|KALYMIN|Kalymin|MESTINON 10|MESTINON RET|Mestinon|NSC-679759|NSC-758435|PYRIDOSTIGMINE BROMIDE|PYRIDOSTIGMINI BROMIDUM|Pyridostigmine Bromide|RO-1-5130|Regonal|Regonol";"Small molecule";"4.0";"261.12";"82";"103";"0.57";"33.42";"2";"0";"0";"1";"Y";"0.59";"None";"None";"-3.47";"-3.47";"1";"MOL";"0";"13";"4";"0";"0";"181.0972";"-0.29";"NEUTRAL";"C9H13BrN2O2";"CN(C)C(=O)Oc1ccc[n+](C)c1.[Br-]";"VNYBTNPBYXSMOO-UHFFFAOYSA-M"
"CHEMBL1237070";"MICAFUNGIN SODIUM";"FK-463|FK463|FUNGUARD|Fungard|MICAFUNGIN NA|MICAFUNGIN SODIUM|MICAFUNGIN SODIUM SALT|Mycamine";"Small molecule";"4.0";"1292.27";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1269.4384";"None";"None";"C56H70N9NaO23S";"CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)[O-])c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1.[Na+]";"KOOAFHGJVIVFMZ-WZPXRXMFSA-M"
"CHEMBL1623992";"PIPERIDOLATE";"1087-A.N.|JB-305|PIPERIDOLATE";"Small molecule";"4.0";"323.44";"1";"3";"3.85";"29.54";"3";"0";"0";"5";"N";"0.78";"None";"8.31";"4.27";"3.32";"2";"MOL";"0";"24";"3";"0";"0";"323.1885";"-0.56";"NEUTRAL";"C21H25NO2";"CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1";"KTHVBAZBLKXIHZ-UHFFFAOYSA-N"
"CHEMBL4802153";"SONLICROMANOL";"KH-176|SONLICROMANOL";"Small molecule";"2.0";"332.44";"";"";"2.27";"70.59";"4";"3";"0";"2";"N";"0.78";"10.68";"9.49";"2.97";"1.08";"1";"MOL";"0";"24";"5";"3";"0";"332.2100";"0.72";"BASE";"C19H28N2O3";"Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)N[C@@H]1CCCNC1)O2";"LZYWLEPSQNXESC-KUHUBIRLSA-N"
"CHEMBL3121849";"RAVIDASVIR";"BI 238630|BI-238630|C5|PPI-668 free base|RAVIDASVIR";"Small molecule";"2.0";"762.91";"5";"28";"6.86";"174.64";"8";"4";"2";"10";"N";"0.12";"11.34";"5.09";"5.47";"5.47";"5";"MOL";"0";"56";"14";"4";"3";"762.3853";"-0.58";"NEUTRAL";"C42H50N8O6";"COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc3cc(-c4ccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4)ccc3c2)c[nH]1)C(C)C";"LCHMHYPWGWYXEL-ZYADHFCISA-N"
"CHEMBL4650301";"VALILTRAMIPROSATE";"ALZ-801|BLU-8499|BLU8499|NRM-8499|NRM8499|VALILTRAMIPROSATE";"Small molecule";"3.0";"238.31";"1";"1";"-0.64";"109.49";"4";"3";"0";"6";"N";"0.42";"-0.66";"8.51";"-2.20";"-2.23";"0";"MOL";"0";"15";"6";"4";"0";"238.0987";"-0.26";"ZWITTERION";"C8H18N2O4S";"CC(C)[C@H](N)C(=O)NCCCS(=O)(=O)O";"NRZRFNYKMSAZBI-ZETCQYMHSA-N"
"CHEMBL1200434";"OXTRIPHYLLINE";"CHOLEDYL SA|CHOLINE THEOPHYLLINATE|CHOLINE THEOPHYLLINE|CHOLINOPHYLLIN|Choledyl|NSC-760431|OXTRIPHYLLINE|OXTRIPHYLLINE PEDIATRIC|SABIDAL|THEOCOLIN";"Small molecule";"4.0";"283.33";"1";"32";"-1.04";"72.68";"5";"1";"0";"0";"N";"0.56";"7.82";"None";"-0.77";"-0.89";"2";"MOL";"0";"13";"6";"1";"0";"180.0647";"-0.75";"NEUTRAL";"C12H21N5O3";"C[N+](C)(C)CCO.Cn1c(=O)c2[n-]cnc2n(C)c1=O";"RLANKEDHRWMNRO-UHFFFAOYSA-M"
"CHEMBL4650214";"ZANDELISIB";"ACC-524|ME-401|PW-143|PWT-143|PWT143|ZANDELISIB";"Small molecule";"3.0";"576.70";"";"";"5.23";"84.23";"9";"1";"2";"8";"N";"0.31";"None";"9.05";"6.16";"4.49";"4";"MOL";"0";"42";"9";"1";"2";"576.3137";"-1.17";"BASE";"C31H38F2N8O";"CN1CCC(c2ccccc2CC(C)(C)Nc2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1";"WPFUFWIHMYZXSF-UHFFFAOYSA-N"
"CHEMBL4297470";"MAX-40279";"MAX-40279";"Small molecule";"2.0";"438.53";"";"";"4.68";"76.89";"8";"2";"0";"5";"N";"0.47";"10.65";"9.89";"3.26";"1.18";"4";"MOL";"0";"31";"7";"2";"0";"438.1638";"-1.31";"BASE";"C22H23FN6OS";"COc1cc(F)ccc1-c1c(C)sc2cnc(Nc3cnn(C4CCNCC4)c3)nc12";"AVIOBQFPAGEICQ-UHFFFAOYSA-N"
"CHEMBL1200967";"BROMODIPHENHYDRAMINE HYDROCHLORIDE";"Ambodryl|BROMAZINE|BROMODIPHENHYDRAMINE HCL|BROMODIPHENHYDRAMINE HYDROCHLORIDE|NSC-36113";"Small molecule";"4.0";"370.72";"";"";"4.12";"12.47";"2";"0";"0";"6";"N";"0.79";"None";"8.87";"4.42";"2.94";"2";"MOL";"0";"20";"2";"0";"0";"333.0728";"-0.71";"BASE";"C17H21BrClNO";"CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1.Cl";"ZQDJSWUEGOYDGT-UHFFFAOYSA-N"
"CHEMBL4297388";"GW-870086";"GW-870086|GW870086|GW870086X";"Small molecule";"2.0";"559.65";"";"";"4.58";"113.69";"7";"1";"1";"4";"N";"0.50";"13.61";"None";"3.91";"3.91";"0";"MOL";"0";"40";"7";"1";"1";"559.2745";"1.18";"NEUTRAL";"C31H39F2NO6";"C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)C1C(C)(C)C1(C)C)C(=O)OCC#N";"WUBKGTSFJSEIEM-NSHBDUGJSA-N"
"CHEMBL1956820";"GS-9256";"GS-9256";"Small molecule";"2.0";"957.48";"9";"20";"9.55";"181.31";"11";"4";"3";"11";"N";"0.11";"1.39";"0.88";"7.63";"5.71";"4";"MOL";"0";"65";"14";"4";"3";"956.3275";"-0.32";"ACID";"C46H56ClF2N6O8PS";"COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(P(=O)(O)Cc6c(F)cccc6F)C[C@H]5CCCCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1Cl";"RFGUWOCFYCYEDM-ZOMNBDOOSA-N"
"CHEMBL1187646";"PERPHENAZINE 4-AMINOBUTYRATE";"Perphenazine 4-aminobutyrate";"Small molecule";"2.0";"489.09";"1";"1";"4.23";"62.04";"7";"1";"0";"10";"N";"0.50";"None";"10.19";"3.73";"0.80";"2";"MOL";"0";"33";"6";"2";"0";"488.2013";"-1.03";"BASE";"C25H33ClN4O2S";"NCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1";"BABFYCSPNDKXRI-UHFFFAOYSA-N"
"CHEMBL412309";"AR-67";"AR-67|AR67|DB 67|DB-67|NSC-708298|SILATECAN";"Small molecule";"2.0";"478.62";"65";"74";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"478.1924";"None";"None";"C26H30N2O5Si";"CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)cc1c2[Si](C)(C)C(C)(C)C";"XUSKJHCMMWAAHV-SANMLTNESA-N"
"CHEMBL1873035";"LEVOGLUCOSE";"FM-602|L(-)-GLUCOSE|LEVOGLUCOSE";"Small molecule";"2.0";"180.16";"3";"3";"-3.22";"110.38";"6";"5";"0";"1";"N";"0.29";"11.30";"None";"-2.93";"-2.93";"0";"MOL";"0";"12";"6";"5";"0";"180.0634";"2.63";"NEUTRAL";"C6H12O6";"OC[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@H]1O";"WQZGKKKJIJFFOK-ZZWDRFIYSA-N"
"CHEMBL1280";"VERAPAMIL HYDROCHLORIDE";"BERKATENS|CALAN SR|CORDILOX|CORDILOX I.V.|CORDILOX MR 240|COVERA-HS|CP-16533-1|Calan|Covera|ETHIMIL MR 240|GEANGIN|HALF SECURON SR|Isoptin|Isoptin sr|LU-20175|MANIDON SR|NSC-272366|NSC-657799|RANVERA MR|SECURON|SECURON IV|SECURON MID|SECURON SR|UNIVER|VERA-TIL SR|VERAPAMIL HCL|VERAPAMIL HYDROCHLORIDE|VERAPAMILI HYDROCHLORIDUM|VERAPRESS MR 240|VERELAN PM|VERTAB SR 240|Verelan|ZOLVERA";"Small molecule";"4.0";"491.07";"97";"199";"5.09";"63.95";"6";"0";"1";"13";"N";"0.42";"None";"9.68";"5.04";"2.79";"2";"MOL";"0";"33";"6";"0";"1";"454.2832";"-0.07";"BASE";"C27H39ClN2O4";"COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC.Cl";"DOQPXTMNIUCOSY-UHFFFAOYSA-N"
"CHEMBL1235931";"LEVULINIC ACID";"FEMA NO. 2627|LAEVULINIC ACID|LEVULINIC ACID|NSC-3716";"Small molecule";"3.0";"116.12";"2";"3";"0.44";"54.37";"2";"1";"0";"3";"Y";"0.58";"4.32";"None";"-0.07";"-3.02";"0";"MOL";"0";"8";"3";"1";"0";"116.0473";"0.79";"ACID";"C5H8O3";"CC(=O)CCC(=O)O";"JOOXCMJARBKPKM-UHFFFAOYSA-N"
"CHEMBL108030";"UNDECANOATE";"FEMA NO. 3245|N-UNDECANOIC ACID|N-UNDECOIC ACID|N-UNDECYLIC ACID|NSC-7885|UNDECANOATE|UNDECANOIC ACID";"Small molecule";"3.0";"186.29";"5";"18";"3.60";"37.30";"1";"1";"0";"9";"N";"0.56";"4.95";"None";"4.03";"1.62";"0";"MOL";"0";"13";"2";"1";"0";"186.1620";"0.53";"ACID";"C11H22O2";"CCCCCCCCCCC(=O)O";"ZDPHROOEEOARMN-UHFFFAOYSA-N"
"CHEMBL503";"LOVASTATIN";"6.ALPHA.-METHYLCOMPACTIN|Altoprev|C10AA02|L-154803|LOVASTATIN|MEVINACOR|MEVINACOR 10|MEVINACOR 40|MEVINOLIN|MEVLOR|MK-803|MONACOLIN K|Mevacor|NSC-758662|SIMVASTATIN IMPURITY, LOVASTATIN-|SIVLOR";"Small molecule";"4.0";"404.55";"288";"2694";"4.20";"72.83";"5";"1";"0";"6";"N";"0.67";"None";"None";"3.90";"3.90";"0";"MOL";"0";"29";"5";"1";"0";"404.2563";"2.34";"NEUTRAL";"C24H36O5";"CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21";"PCZOHLXUXFIOCF-BXMDZJJMSA-N"
"CHEMBL1201346";"BALSALAZIDE";"BALSALAZIDE|Balsalazide";"Small molecule";"4.0";"357.32";"118";"610";"2.71";"148.65";"6";"4";"0";"7";"N";"0.56";"3.06";"None";"3.17";"-3.62";"2";"MOL";"0";"26";"9";"4";"0";"357.0961";"-0.50";"ACID";"C17H15N3O6";"O=C(O)CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1";"IPOKCKJONYRRHP-FMQUCBEESA-N"
"CHEMBL2103864";"NAVARIXIN";"MK-7123|NAVARIXIN MONOHYDRATE|Navarixin|PS291822|SCH 527123|SCH527123";"Small molecule";"2.0";"415.45";"";"";"2.90";"111.88";"7";"3";"0";"7";"N";"0.42";"8.06";"None";"2.56";"2.48";"3";"MOL";"0";"29";"8";"3";"0";"397.1638";"-0.93";"NEUTRAL";"C21H25N3O6";"CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)o1.O";"AFTCWZSEWTXWTL-BTQNPOSSSA-N"
"CHEMBL1199324";"FOSAPREPITANT";"FOSAPREPITANT|IVEMEND|L-758298";"Small molecule";"4.0";"614.41";"2";"3";"4.37";"129.91";"7";"3";"1";"7";"N";"0.26";"0.36";"3.90";"2.71";"-0.48";"3";"MOL";"0";"41";"10";"3";"1";"614.1165";"-0.63";"ACID";"C23H22F7N4O6P";"C[C@@H](O[C@H]1OCCN(Cc2nn(P(=O)(O)O)c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1";"BARDROPHSZEBKC-OITMNORJSA-N"
"CHEMBL1200478";"DYCLONINE HYDROCHLORIDE";"DYCLOCAINE|DYCLONINE HCL|DYCLONINE HYDROCHLORIDE|Dyclone|Dyclonine hydrochloride|NSC-23018";"Small molecule";"4.0";"325.88";"31";"71";"3.92";"29.54";"3";"0";"0";"8";"N";"0.54";"None";"8.36";"3.68";"2.67";"1";"MOL";"0";"21";"3";"0";"0";"289.2042";"-1.01";"NEUTRAL";"C18H28ClNO2";"CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1.Cl";"KNZADIMHVBBPOA-UHFFFAOYSA-N"
"CHEMBL407";"FLUMAZENIL";"ANEXATE|FLUMAZENIL|FLUMAZEPIL|Flumazepil|LANEXAT|MAZICON|Mazicon|NSC-759193|RO 15-1788/000|RO-15-1788|RO-151788|RO-151788000|RO-1722|RO-41-8157|Romazicon";"Small molecule";"4.0";"303.29";"199";"704";"1.77";"64.43";"5";"0";"0";"2";"N";"0.79";"None";"2.87";"1.39";"1.39";"2";"MOL";"0";"22";"6";"0";"0";"303.1019";"-0.63";"NEUTRAL";"C15H14FN3O3";"CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2";"OFBIFZUFASYYRE-UHFFFAOYSA-N"
"CHEMBL1200696";"POTASSIUM PERCHLORATE";"PEROIDIN|PERTIROID|POTASSIUM PERCHLORATE|Perchloracap|Potassium perchlorate";"Small molecule";"4.0";"138.55";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"137.9122";"None";"None";"ClKO4";"[K+].[O-][Cl+3]([O-])([O-])[O-]";"YLMGFJXSLBMXHK-UHFFFAOYSA-M"
"CHEMBL1071";"OXAPROZIN";"Daypro|NSC-310839|OXAPROZIN|WY-21,743|WY-21743";"Small molecule";"4.0";"293.32";"227";"1005";"4.03";"63.33";"3";"1";"0";"5";"N";"0.77";"4.95";"None";"3.46";"1.05";"3";"MOL";"0";"22";"4";"1";"0";"293.1052";"-0.33";"ACID";"C18H15NO3";"O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1";"OFPXSFXSNFPTHF-UHFFFAOYSA-N"
"CHEMBL1200630";"CYSTEINE HYDROCHLORIDE";"CYSTEINE (AS HYDROCHLORIDE)|CYSTEINE HCL|CYSTEINE HYDROCHLORIDE|CYSTEINE HYDROCHLORIDE ANHYDROUS|CYSTEINE HYDROCHLORIDE MONOHYDRATE|CYSTEINE HYDROCHLORIDE, ANHYDROUS|ELCYS|L-CYSTEINE|L-CYSTEINE ETHYLESTER HYDROCHLORIDE|L-CYSTEINE HCL|L-CYSTEINE HYDROCHLORIDE|L-CYSTEINE HYDROCHLORIDE HYDRATE|L-CYSTEINEMETHYL HYDROCHLORIDE|NOURESS|NSC-755898";"Small molecule";"4.0";"157.62";"";"";"-0.67";"63.32";"3";"3";"0";"2";"N";"0.42";"2.35";"9.05";"-2.79";"-2.80";"0";"MOL";"0";"7";"3";"3";"0";"121.0197";"1.14";"ZWITTERION";"C3H8ClNO2S";"Cl.N[C@@H](CS)C(=O)O";"IFQSXNOEEPCSLW-DKWTVANSSA-N"
"CHEMBL222287";"IBOGAINE";"(-)-IBOGAINE|10-Methoxyibogamine|12-METHOXYIBOGAMINE|IBOGAINE|IBOGAMINE, 12-METHOXY-|NSC-249764";"Small molecule";"2.0";"310.44";"16";"41";"3.94";"28.26";"2";"1";"0";"2";"N";"0.91";"None";"8.97";"3.53";"1.96";"2";"MOL";"0";"23";"3";"1";"0";"310.2045";"1.00";"BASE";"C20H26N2O";"CC[C@H]1C[C@H]2C[C@H]3c4[nH]c5ccc(OC)cc5c4CCN(C2)[C@@H]13";"HSIBGVUMFOSJPD-NXWOVTFFSA-N"
"CHEMBL1276127";"INDIRUBIN";"C.I. 75790|COUROUPITINE B|INDIRUBIN|NSC-105327";"Small molecule";"2.0";"262.27";"81";"155";"2.66";"58.20";"3";"2";"0";"0";"Y";"0.72";"10.87";"None";"2.43";"2.43";"2";"MOL";"0";"20";"4";"2";"0";"262.0742";"0.47";"NEUTRAL";"C16H10N2O2";"O=C1Nc2ccccc2/C1=C1/Nc2ccccc2C1=O";"CRDNMYFJWFXOCH-YPKPFQOOSA-N"
"CHEMBL1159717";"TULOBUTEROL";"ATENOS|BERACHIN|BRELOMAX|BREMAX|CHLIBAMOL|HOKUNALIN|LOBUTEROL|NSC-758643|RESPACAL|TULOBUTEROL|TULOBUTEROL HCL|TULOBUTEROL HYDROCHLORIDE";"Small molecule";"4.0";"227.74";"12";"27";"2.76";"32.26";"2";"2";"0";"3";"Y";"0.83";"13.90";"9.55";"2.56";"0.44";"1";"MOL";"0";"15";"2";"2";"0";"227.1077";"-0.66";"BASE";"C12H18ClNO";"CC(C)(C)NCC(O)c1ccccc1Cl";"YREYLAVBNPACJM-UHFFFAOYSA-N"
"CHEMBL1200623";"ETHYLESTRENOL";"DURABOLIN-O|DURABORAL|ETHYLESTRENOL|ETHYLNANDROL|ETHYLOESTRENOL|Maxibolin|NSC-37726|ORABOLIN";"Small molecule";"4.0";"288.48";"121";"467";"5.09";"20.23";"1";"1";"1";"1";"N";"0.67";"None";"None";"4.69";"4.69";"0";"MOL";"0";"21";"1";"1";"1";"288.2453";"2.11";"NEUTRAL";"C20H32O";"CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C";"AOXRBFRFYPMWLR-XGXHKTLJSA-N"
"CHEMBL157138";"LISURIDE";"LISURIDE|LISURIDE MALEATE|LYSURIDE|LYSURIDE MALEATE|REVANIL 200";"Small molecule";"4.0";"338.46";"114";"301";"2.84";"51.37";"2";"2";"0";"3";"N";"0.90";"None";"6.88";"2.17";"2.06";"2";"MOL";"0";"25";"5";"2";"0";"338.2107";"0.11";"NEUTRAL";"C20H26N4O";"CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1";"BKRGVLQUQGGVSM-KBXCAEBGSA-N"
"CHEMBL486226";"BMS-707035";"BMS 707035|BMS-707035";"Small molecule";"2.0";"410.43";"4";"11";"0.49";"121.60";"7";"2";"0";"4";"N";"0.76";"7.03";"None";"0.31";"-0.21";"2";"MOL";"0";"28";"9";"2";"0";"410.1060";"-1.60";"NEUTRAL";"C17H19FN4O5S";"Cn1c(N2CCCCS2(=O)=O)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O";"VNIWZCGZPBJWBI-UHFFFAOYSA-N"
"CHEMBL4297203";"DUTOGLIPTIN TARTRATE";"DUTOGLIPTIN TARTRATE|PHX-1149|PHX1149T";"Small molecule";"3.0";"391.19";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"241.1598";"None";"None";"C14H26BN3O9";"O=C(CN[C@@H]1CCNC1)N1CCC[C@H]1B(O)O.O=C(O)C(O)C(O)C(=O)O";"SVWHNLVZPGXBNS-RJUBDTSPSA-N"
"CHEMBL13209";"NITRAZEPAM";"BENZALIN|Mogadon|N05CD02|NITRADOS|NITRAZEPAM|NITRAZEPAMUM|NSC-58775|REMNOS|RO 4-5360|RO 5-3059|RO-4-5360|RO-45360|RO-5-3059|RO-53059|SOMNITE|UNISOMNIA";"Small molecule";"4.0";"281.27";"141";"644";"2.38";"84.60";"4";"1";"0";"2";"N";"0.68";"11.66";"2.65";"2.55";"2.55";"2";"MOL";"0";"21";"6";"1";"0";"281.0800";"-0.73";"NEUTRAL";"C15H11N3O3";"O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1";"KJONHKAYOJNZEC-UHFFFAOYSA-N"
"CHEMBL2105935";"CHOLINE BITARTRATE";"CHOLINE BITARTRATE";"Small molecule";"3.0";"253.25";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"253.1162";"None";"None";"C9H19NO7";"C[N+](C)(C)CCO.O=C([O-])C(O)C(O)C(=O)O";"QWJSAWXRUVVRLH-UHFFFAOYSA-M"
"CHEMBL1200377";"AMPHETAMINE ASPARTATE";"AMFETAMINE ASPARTATE|AMPHETAMINE ASPARTATE";"Small molecule";"4.0";"268.31";"";"";"1.58";"26.02";"1";"1";"0";"2";"Y";"0.65";"None";"10.01";"1.80";"-0.67";"1";"MOL";"0";"10";"1";"2";"0";"135.1048";"-0.02";"BASE";"C13H20N2O4";"CC(N)Cc1ccccc1.NC(CC(=O)O)C(=O)O";"DYOBNLAYPQSBLB-UHFFFAOYSA-N"
"CHEMBL1200388";"CLOXACILLIN SODIUM";"BRL-1621|CLOXACILLIN (AS SODIUM)|CLOXACILLIN SODIUM|CLOXACILLIN SODIUM HYDRATE|CLOXACILLIN SODIUM SALT MONOHYDRATE|CLOXYPEN|Cloxapen|Dariclox|EKVACILLIN|Ekvacillin|LATOCILLIN|METHOCILLIN-S|Orbenin|P-25|SODIUM CLOXACILLIN MONOHYDRATE|Tegopen";"Small molecule";"4.0";"475.89";"6";"10";"2.55";"112.74";"6";"2";"0";"4";"N";"0.71";"3.75";"None";"2.30";"-0.98";"2";"MOL";"0";"29";"8";"2";"0";"435.0656";"-0.33";"ACID";"C19H19ClN3NaO6S";"Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].O.[Na+]";"KCUWTKOTPIUBRI-VICXVTCVSA-M"
"CHEMBL2110786";"STRONTIUM";"STRONTIUM";"Small molecule";"3.0";"89.64";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"89.9213";"None";"None";"H2Sr";"[SrH2]";"KJNGJIPPQOFCSK-UHFFFAOYSA-N"
"CHEMBL3183549";"BENFOTIAMINE";"8088 C.B|8088 C.B.|8088-CB|8088CB|BENFOTHIAMINE|BENFOTIAMINE|BENPHOTHIAMINE|BENZOYLTHIAMINE MONOPHOSPHATE|BENZOYLTHIAMINE O-MONOPHOSPHATE|BENZOYLTHIAMINMONOPHOSPHAT|BIOTAMIN|NSC-758241|S-BENZOYLTHIAMINE MONOPHOSPHATE|S-BENZOYLTHIAMINE O-MONOPHOSPHATE";"Small molecule";"3.0";"466.46";"2";"7";"2.63";"155.94";"8";"3";"0";"10";"N";"0.35";"0.71";"7.37";"-2.24";"-2.68";"2";"MOL";"0";"31";"10";"4";"0";"466.1076";"0.21";"ACID";"C19H23N4O6PS";"CC(=C(CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N";"BTNNPSLJPBRMLZ-UHFFFAOYSA-N"
"CHEMBL2368861";"BUPRENORPHINE HYDROCHLORIDE";"ANORFIN|BELBUCA|BUPREDERM|BUPRENORPHINE HCL|BUPRENORPHINE HYDROCHLORIDE|BUPRENORPHINE HYDROCHLORIDE CIII|BUPREX|Buprenex|CL 112,302|CL-112302|ESPRANOR|FINIBRON|GABUP|LEPETAN|M-6029|NATZON|NIH 8805|NIH-8805|NOPAN|PREFIBIN|PROBUPHINE|RX 6029-M HCL|RX-6029-M HCL|SCH-028444|Subutex|UM 952|UM-952|VETERGESIC";"Small molecule";"4.0";"504.11";"5";"8";"4.41";"62.16";"5";"2";"0";"4";"N";"0.69";"10.42";"9.63";"3.55";"1.61";"1";"MOL";"0";"34";"5";"2";"0";"467.3036";"1.56";"BASE";"C29H42ClNO4";"CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5.Cl";"UAIXRPCCYXNJMQ-HPRIMLMLSA-N"
"CHEMBL1201159";"FENTANYL HYDROCHLORIDE";"FENTANYL HCL|FENTANYL HYDROCHLORIDE|IONSYS";"Small molecule";"4.0";"372.94";"";"";"4.14";"23.55";"2";"0";"0";"6";"N";"0.79";"None";"8.77";"3.82";"2.43";"2";"MOL";"0";"25";"3";"0";"0";"336.2202";"-1.26";"BASE";"C22H29ClN2O";"CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.Cl";"LHCBOXPPRUIAQT-UHFFFAOYSA-N"
"CHEMBL704";"MESALAMINE";"APRISO|ASACOL HD|Asacol|BENZOIC ACID, 5-AMINO-2-HYDROXY-|COLTEC EC|Canasa|DELZICOL|FISALAMINE|IIALDA|IPOCOL|LIALDA|MAX-002|MESALAMINE|MESALAZINE|MESALAZINE |MESREN MR|MEZAVANT XL|NSC-38877|OCTASA|PENTASA SR|Pentasa|Rowasa|SALOFALK|SFROWASA";"Small molecule";"4.0";"153.14";"80";"353";"0.67";"83.55";"3";"3";"0";"1";"N";"0.41";"2.02";"5.87";"-0.29";"-1.72";"1";"MOL";"0";"11";"4";"4";"0";"153.0426";"0.23";"ACID";"C7H7NO3";"Nc1ccc(O)c(C(=O)O)c1";"KBOPZPXVLCULAV-UHFFFAOYSA-N"
"CHEMBL95";"TACRINE";"TACRINAL|TACRINE|Tacrine";"Small molecule";"4.0";"198.27";"250";"3726";"2.70";"38.91";"2";"1";"0";"0";"Y";"0.71";"None";"8.95";"2.63";"1.25";"2";"MOL";"0";"15";"2";"2";"0";"198.1157";"-0.67";"BASE";"C13H14N2";"Nc1c2c(nc3ccccc13)CCCC2";"YLJREFDVOIBQDA-UHFFFAOYSA-N"
"CHEMBL1231723";"POLIDOCANOL";"ASCLERA|POLIDOCANOL|POLYOXYL 9 LAURYL ETHER|Polidocanol|VARITHENA";"Small molecule";"4.0";"582.82";"15";"34";"4.05";"103.30";"10";"1";"1";"37";"N";"0.11";"None";"None";"3.94";"3.94";"0";"MOL";"0";"40";"10";"1";"1";"582.4343";"0.05";"NEUTRAL";"C30H62O10";"CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO";"ONJQDTZCDSESIW-UHFFFAOYSA-N"
"CHEMBL29757";"D-ASPARTATE";"D-ASPARTATE|D-ASPARTIC ACID";"Small molecule";"2.0";"133.10";"18";"20";"-1.13";"100.62";"3";"3";"0";"3";"N";"0.45";"1.70";"9.61";"-3.50";"-5.75";"0";"MOL";"0";"9";"5";"4";"0";"133.0375";"1.08";"ZWITTERION";"C4H7NO4";"N[C@H](CC(=O)O)C(=O)O";"CKLJMWTZIZZHCS-UWTATZPHSA-N"
"CHEMBL1697744";"ERDOSTEINE";"ERDOSTEINE|MUCOTEC";"Small molecule";"4.0";"249.31";"5";"18";"-0.05";"83.47";"5";"2";"0";"5";"N";"0.71";"3.79";"None";"-0.65";"-3.92";"0";"MOL";"0";"15";"5";"2";"0";"249.0129";"-1.37";"ACID";"C8H11NO4S2";"O=C(O)CSCC(=O)NC1CCSC1=O";"QGFORSXNKQLDNO-UHFFFAOYSA-N"
"CHEMBL1200855";"TICARCILLIN DISODIUM";"BRL 2288|BRL-2288|DISODIUM TICARCILLIN|MONAPEN|NSC-759166|TICARCILLIN DISODIUM|TICARCILLIN DISODIUM SALT|TICARCILLIN SODIUM|TICARPEN|TICILLIN|Ticar";"Small molecule";"4.0";"428.40";"11";"11";"0.55";"124.01";"6";"3";"0";"5";"N";"0.50";"3.09";"None";"0.60";"-5.97";"1";"MOL";"0";"25";"8";"3";"0";"384.0450";"0.13";"ACID";"C15H14N2Na2O6S2";"CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)[O-])c3ccsc3)C(=O)N2[C@H]1C(=O)[O-].[Na+].[Na+]";"ZBBCUBMBMZNEME-QBGWIPKPSA-L"
"CHEMBL1384";"KANAMYCIN";"KANAMYCIN|KANAMYCINS|Kanamycin";"Small molecule";"4.0";"484.50";"246";"2139";"-7.29";"282.61";"15";"11";"2";"6";"N";"0.17";"12.05";"9.34";"-7.06";"-12.20";"0";"MOL";"0";"33";"15";"15";"2";"484.2381";"1.56";"BASE";"C18H36N4O11";"NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O";"SBUJHOSQTJFQJX-NOAMYHISSA-N"
"CHEMBL2023898";"DACLATASVIR";"BMS 790052|BMS-790052|DACLATASVIR|DAKLINZA|EBP 883|EBP-883";"Small molecule";"4.0";"738.89";"33";"259";"6.22";"174.64";"8";"4";"2";"11";"N";"0.14";"11.15";"6.09";"4.18";"4.16";"4";"MOL";"0";"54";"14";"4";"3";"738.3853";"-0.41";"NEUTRAL";"C40H50N8O6";"COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C";"FKRSSPOQAMALKA-CUPIEXAXSA-N"
"CHEMBL195923";"D-GALACTOSE";"D-GALACTOSE|GALACTOSE|NSC-8102";"Small molecule";"2.0";"180.16";"20";"31";"-3.22";"110.38";"6";"5";"0";"1";"N";"0.29";"11.30";"None";"-2.93";"-2.93";"0";"MOL";"0";"12";"6";"5";"0";"180.0634";"2.63";"NEUTRAL";"C6H12O6";"OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O";"WQZGKKKJIJFFOK-SVZMEOIVSA-N"
"CHEMBL245019";"MIZORIBINE";"BREDININ|MIZORIBINE|NSC-289637";"Small molecule";"3.0";"259.22";"34";"53";"-2.70";"151.06";"8";"5";"0";"3";"N";"0.40";"8.68";"2.77";"-2.03";"-2.05";"1";"MOL";"0";"18";"9";"6";"1";"259.0804";"0.95";"NEUTRAL";"C9H13N3O6";"NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O";"HZQDCMWJEBCWBR-UUOKFMHZSA-N"
"CHEMBL1112";"ARIPIPRAZOLE";"ABILIFY MAINTENA|ABILIFY MAINTENA KIT|ABILIFY MYCITE|ABILIFY MYCITE KIT|ARIPIPRAZOLE|ARIPIPREX|Abilify|NSC-759266|OPC-14597|OPC-31";"Small molecule";"4.0";"448.39";"114";"679";"4.86";"44.81";"4";"1";"0";"7";"N";"0.61";"13.51";"7.46";"4.90";"4.57";"2";"MOL";"0";"30";"5";"1";"0";"447.1480";"-1.16";"NEUTRAL";"C23H27Cl2N3O2";"O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1";"CEUORZQYGODEFX-UHFFFAOYSA-N"
"CHEMBL502620";"ACLARUBICIN";"ACLACINOMYCIN A|ACLARUBICIN|ACLARUBICIN HYDROCHLORIDE|NSC-208734";"Small molecule";"3.0";"811.88";"123";"309";"3.16";"217.05";"16";"4";"2";"9";"N";"0.23";"7.47";"8.64";"3.98";"3.95";"2";"MOL";"0";"58";"16";"4";"2";"811.3415";"1.43";"BASE";"C42H53NO15";"CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC";"USZYSDMBJDPRIF-SVEJIMAYSA-N"
"CHEMBL1889436";"OUABAIN";"ACOCANTHERIN|ACOCANTHERIN OCTAHYDRATE|G-STROPHANTHIN|GRATUS STROPHANTHIN|NSC-25485|NSC-757425|OUABAIN|OUABAIN ANHYDROUS|OUABAIN OCTAHYDRATE|OUABAINE ARNAUD|PUROSTROPHAN|STRODIVAL|STROPHANTIN-G|STROPHOPERM";"Small molecule";"4.0";"728.78";"15";"21";"-1.51";"206.60";"12";"8";"3";"4";"N";"0.14";"7.18";"None";"-2.78";"-3.20";"0";"MOL";"0";"41";"12";"8";"3";"584.2833";"3.21";"NEUTRAL";"C29H60O20";"C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O.O.O.O.O.O.O.O.O";"TYBARJRCFHUHSN-DMJRSANLSA-N"
"CHEMBL1354";"SODIUM ACETATE";"ACETIC ACID, SODIUM SALT (1:1)|E-262(I)|E262|FEMA NO. 3024|INS NO.262(I)|INS-262(I)|NSC-77459|SODIUM ACETATE|SODIUM ACETATE (3H2O)|SODIUM ACETATE ANHYDROUS|SODIUM ACETATE HYDRATE|SODIUM ACETATE TRIHYDRATE|SODIUM ACETATE, ANHYDROUS|SODIUM ACETATE,ANHYDROUS|Sodium Acetate|Sodium acetate, anhydrous";"Small molecule";"4.0";"82.03";"10";"34";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"82.0031";"None";"None";"C2H3NaO2";"CC(=O)[O-].[Na+]";"VMHLLURERBWHNL-UHFFFAOYSA-M"
"CHEMBL1200694";"SEVOFLURANE";"MR-6S4|MR6S4|NSC-760367|SEVOCALM|SEVOFLO|SEVOFLURANE|SEVORANE|SOJOURN|Ultane";"Small molecule";"4.0";"200.05";"5";"59";"2.42";"9.23";"1";"0";"0";"2";"Y";"0.62";"None";"None";"2.27";"2.27";"0";"MOL";"0";"12";"1";"0";"0";"200.0072";"-0.40";"NEUTRAL";"C4H3F7O";"FCOC(C(F)(F)F)C(F)(F)F";"DFEYYRMXOJXZRJ-UHFFFAOYSA-N"
"CHEMBL1382627";"SULFADIAZINE, SILVER";"ALTREET-AG|DERMAZIN|FLAMAZINE|FLAMMACERIUM|SILDAFLO|SILVAZINE|SILVER SULFADIAZINE|SILVER SULPHADIAZINE|SSD AF|SULFADIAZINE SILVER|SULFADIAZINE SILVER SALT|SULFADIAZINE, SILVER|SULFADIAZINUM ARGENTUM|Silvadene|Silver sulfadiazine|THERMAZENE";"Small molecule";"4.0";"357.14";"87";"119";"0.86";"97.97";"5";"2";"0";"3";"N";"0.79";"6.99";"2.01";"0.39";"-0.05";"2";"MOL";"0";"17";"6";"3";"0";"250.0524";"-1.65";"NEUTRAL";"C10H9AgN4O2S";"Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1.[Ag+]";"UEJSSZHHYBHCEL-UHFFFAOYSA-N"
"CHEMBL1201284";"CINACALCET";"AMG 073|AMG-073|AMG073|CINACALCET|KRN-1493|KRN1493|Sensipar";"Small molecule";"4.0";"357.42";"21";"54";"6.14";"12.03";"1";"1";"1";"6";"N";"0.52";"None";"10.01";"6.27";"3.75";"3";"MOL";"0";"26";"1";"1";"1";"357.1704";"-1.05";"BASE";"C22H22F3N";"C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12";"VDHAWDNDOKGFTD-MRXNPFEDSA-N"
"CHEMBL1200563";"CERIVASTATIN SODIUM";"BAY W 6228|BAY-W-6228|Baycol|CERIVASTATIN SODIUM|CERIVASTATIN SODIUM SALT";"Small molecule";"4.0";"481.54";"14";"45";"4.88";"99.88";"5";"3";"0";"11";"N";"0.44";"4.05";"5.58";"2.67";"1.15";"2";"MOL";"0";"33";"6";"3";"0";"459.2421";"0.33";"ACID";"C26H33FNNaO5";"COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c1-c1ccc(F)cc1.[Na+]";"GPUADMRJQVPIAS-QCVDVZFFSA-M"
"CHEMBL591501";"PF-03049423";"PF-03049423";"Small molecule";"2.0";"468.56";"23";"110";"1.40";"105.84";"10";"1";"0";"10";"N";"0.44";"None";"7.03";"0.81";"0.65";"3";"MOL";"0";"34";"10";"1";"0";"468.2485";"-1.63";"NEUTRAL";"C24H32N6O4";"CCCOCCn1c(=O)c(N2CCN(CCO)CC2)nc2cnc(-c3ccc(OC)nc3)cc21";"MNLNAGRCHNMKKJ-UHFFFAOYSA-N"
"CHEMBL2104991";"VABICASERIN HYDROCHLORIDE";"SCA-136|Vabicaserin hydrochloride";"Small molecule";"2.0";"264.80";"";"";"2.49";"15.27";"2";"1";"0";"0";"Y";"0.73";"None";"8.90";"2.59";"1.08";"1";"MOL";"0";"17";"2";"1";"0";"228.1626";"0.08";"BASE";"C15H21ClN2";"Cl.c1cc2c3c(c1)[C@H]1CCC[C@H]1CN3CCNC2";"PYPPENBDXAWXJC-QNTKWALQSA-N"
"CHEMBL3989931";"ENASIDENIB MESYLATE";"AG-221 mesylate|CC-90007|ENASIDENIB MESILATE|ENASIDENIB MESYLATE|ENASIDENIB METHANESULFONATE|IDHIFA";"Small molecule";"4.0";"569.49";"1";"2";"4.29";"108.74";"8";"3";"0";"6";"N";"0.46";"11.37";"4.25";"4.59";"4.59";"3";"MOL";"0";"33";"8";"3";"0";"473.1399";"-1.02";"NEUTRAL";"C20H21F6N7O4S";"CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1.CS(=O)(=O)O";"ORZHZQZYWXEDDL-UHFFFAOYSA-N"
"CHEMBL1951575";"VIDUPIPRANT";"AMG 853|AMG-853|VIDUPIPRANT|Vidupiprant";"Small molecule";"2.0";"609.50";"38";"111";"6.76";"121.80";"5";"3";"2";"9";"N";"0.25";"3.11";"None";"5.86";"1.72";"3";"MOL";"0";"40";"8";"3";"2";"608.0951";"-1.40";"ACID";"C28H27Cl2FN2O6S";"CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O)cc2Cl)c(NS(=O)(=O)c2ccc(C3CC3)cc2Cl)c1";"PFWVGKROPKKEDW-UHFFFAOYSA-N"
"CHEMBL53366";"IMIDAFENACIN";"IMIDAFENACIN|KRP-197|ONO-8025|STAYBLA|URITOS";"Small molecule";"3.0";"319.41";"10";"24";"3.05";"60.91";"3";"1";"0";"6";"N";"0.76";"None";"7.35";"2.76";"2.52";"3";"MOL";"0";"24";"4";"2";"0";"319.1685";"-0.71";"NEUTRAL";"C20H21N3O";"Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1";"SQKXYSGRELMAAU-UHFFFAOYSA-N"
"CHEMBL388590";"BENZBROMARONE";"BENZBROMARON|BENZBROMARONE|BENZPROMARONE|DESURIC|L-2214|MJ 10061|MJ-10061|NARCARICIN MITE|NSC-85433|UROLEAP";"Small molecule";"4.0";"424.09";"268";"2107";"5.46";"50.44";"3";"1";"1";"3";"N";"0.57";"5.11";"None";"5.55";"3.69";"3";"MOL";"0";"22";"3";"1";"1";"421.9153";"0.28";"ACID";"C17H12Br2O3";"CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1";"WHQCHUCQKNIQEC-UHFFFAOYSA-N"
"CHEMBL3989756";"TALC";"E-553(III)|HUASHIFEN|INS NO.553(III)|INS-553(III)|PULVIS TALCI|PURIFIED TALC|STERITALC|Sclerosol|TALC|TALC POWDER|TALCUM|TALCUM POWDER";"Small molecule";"4.0";"379.26";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"359.8069";"None";"None";"H2Mg3O12Si4";"O.O=[Mg].O=[Mg].O=[Mg].O=[Si]=O.O=[Si]=O.O=[Si]=O.O=[Si]=O";"FPAFDBFIGPHWGO-UHFFFAOYSA-N"
"CHEMBL3188034";"TRIPROLIDINE HYDROCHLORIDE";"Actidil|Myidyl|NSC-757361|PRO-ACTIDIL|TRIPROLIDINE HCL|TRIPROLIDINE HYDROCHLORIDE";"Small molecule";"4.0";"332.88";"";"";"3.92";"16.13";"2";"0";"0";"4";"N";"0.84";"None";"8.64";"4.05";"2.79";"2";"MOL";"0";"21";"2";"0";"0";"278.1783";"-0.82";"BASE";"C19H25ClN2O";"Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1.Cl.O";"CUZMOIXUFHOLLN-UMVVUDSKSA-N"
"CHEMBL3931971";"RAZUPROTAFIB";"AKB-9778|RAZUPROTAFIB";"Small molecule";"2.0";"586.72";"1";"1";"4.45";"146.72";"8";"4";"1";"11";"N";"0.19";"-1.36";"1.22";"1.65";"1.54";"4";"MOL";"0";"39";"10";"4";"1";"586.1014";"-1.00";"ACID";"C26H26N4O6S3";"COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1csc(-c2cccs2)n1";"KWJDHELCGJFUHW-SFTDATJTSA-N"
"CHEMBL20883";"TEGAFUR";"ATILLON|BMS-200604|CITOFUR|COPAROGIN|EXONAL|FENTAL|FRANROSE|FT-207|FTORAFUR|FULAID|FULFEEL|FURAFLUOR|FUROFUTRAN|FUTRAFUL|J356.722B|LAMAR|LIFRIL|MJF-12264|NEBERK|NITOBANIL|NSC-148958|SINOFLUROL|SUNFURAL|TEFSIEL C|TEGAFUR|TEGAFUR-URACIL|UFTORAL|YOUFUDING";"Small molecule";"4.0";"200.17";"150";"857";"-0.02";"64.09";"4";"1";"0";"1";"N";"0.69";"8.08";"None";"0.02";"-0.06";"1";"MOL";"0";"14";"5";"1";"0";"200.0597";"-0.40";"NEUTRAL";"C8H9FN2O3";"O=c1[nH]c(=O)n(C2CCCO2)cc1F";"WFWLQNSHRPWKFK-UHFFFAOYSA-N"
"CHEMBL2107822";"FILOREXANT";"FILOREXANT|MK-6096";"Small molecule";"2.0";"420.49";"11";"38";"4.31";"68.21";"5";"0";"0";"5";"N";"0.62";"None";"1.47";"4.20";"4.20";"3";"MOL";"0";"31";"6";"0";"0";"420.1962";"-1.61";"NEUTRAL";"C24H25FN4O2";"Cc1ccc(-c2ncccn2)c(C(=O)N2C[C@H](COc3ccc(F)cn3)CC[C@H]2C)c1";"NPFDWHQSDBWQLH-QZTJIDSGSA-N"
"CHEMBL1101";"BIPERIDEN";"AKINETON-|Akineton|BIPERIDEN|BIPERIDENUM|Biperiden|KL 373|NSC-759145";"Small molecule";"4.0";"311.47";"30";"78";"3.96";"23.47";"2";"1";"0";"5";"N";"0.83";"13.82";"9.30";"3.54";"1.64";"1";"MOL";"0";"23";"2";"1";"0";"311.2249";"-0.28";"BASE";"C21H29NO";"OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2";"YSXKPIUOCJLQIE-UHFFFAOYSA-N"
"CHEMBL1214";"CARBENICILLIN";"CARBENICILLIN|Carbenicillin|Geocillin|Geopen|Pyopen";"Small molecule";"4.0";"378.41";"47";"354";"0.49";"124.01";"5";"3";"0";"5";"N";"0.50";"3.11";"None";"0.82";"-5.91";"1";"MOL";"0";"26";"8";"3";"0";"378.0886";"0.62";"ACID";"C17H18N2O6S";"CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O";"FPPNZSSZRUTDAP-UWFZAAFLSA-N"
"CHEMBL4243974";"CP-461";"CP 461|CP-461|OSI-461";"Small molecule";"2.0";"420.92";"2";"4";"5.25";"41.99";"2";"1";"1";"5";"N";"0.65";"None";"5.15";"4.12";"4.11";"3";"MOL";"0";"29";"3";"1";"1";"384.1638";"-1.05";"NEUTRAL";"C25H22ClFN2O";"CC1=C(CC(=O)NCc2ccccc2)c2cc(F)ccc2/C1=C\c1ccncc1.Cl";"KGXPDNOBLLACKL-BWLGBDCWSA-N"
"CHEMBL1200350";"IODIPAMIDE SODIUM";"Cholografin Sodium|IODIPAMIDE DISODIUM SALT|IODIPAMIDE SODIUM|Iodipamide sodium|SODIUM IODIPAMIDE";"Small molecule";"4.0";"1183.73";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1139.5120";"None";"None";"C20H12I6N2Na2O6";"O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)[O-])c1I)Nc1c(I)cc(I)c(C(=O)[O-])c1I.[Na+].[Na+]";"SIZXNBZGPPPFHM-UHFFFAOYSA-L"
"CHEMBL4594376";"RALMITARONT";"RALMITARONT|RG-7906|RG7906|RO-6889450|RO6889450";"Small molecule";"2.0";"314.39";"";"";"2.19";"79.04";"4";"3";"0";"4";"N";"0.81";"12.63";"8.11";"2.39";"1.61";"2";"MOL";"0";"23";"6";"3";"0";"314.1743";"-1.10";"NEUTRAL";"C17H22N4O2";"CCc1[nH]nc(C(=O)Nc2ccc([C@H]3CNCCO3)cc2)c1C";"XHHXGKRFUPEPFM-OAHLLOKOSA-N"
"CHEMBL2104981";"RILAPLADIB";"RILAPLADIB|SB-659032";"Small molecule";"2.0";"735.82";"3";"4";"8.40";"54.78";"6";"0";"2";"12";"N";"0.10";"None";"8.40";"8.08";"7.04";"5";"MOL";"0";"52";"6";"0";"2";"735.2554";"-1.48";"NEUTRAL";"C40H38F5N3O3S";"COCCN1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(SCc3cccc(F)c3F)cc(=O)c3ccccc32)CC1";"NNBGCSGCRSCFEA-UHFFFAOYSA-N"
"CHEMBL494480";"ADL-5859";"ADL-5859";"Small molecule";"2.0";"392.50";"17";"47";"3.82";"61.80";"4";"2";"0";"4";"N";"0.83";"9.11";"9.92";"1.93";"0.61";"2";"MOL";"0";"29";"5";"2";"0";"392.2100";"0.01";"BASE";"C24H28N2O3";"CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3cccc(O)c32)cc1";"OPIKUXLJQFYMSC-UHFFFAOYSA-N"
"CHEMBL3039503";"LOMIBUVIR";"LOMIBUVIR|VCH-222|VX-222";"Small molecule";"2.0";"445.63";"7";"22";"5.31";"77.84";"4";"2";"1";"4";"N";"0.62";"3.57";"None";"5.61";"2.26";"1";"MOL";"0";"31";"5";"2";"1";"445.2287";"-0.42";"ACID";"C25H35NO4S";"CC(C)(C)C#Cc1cc(N(C(=O)[C@H]2CC[C@H](C)CC2)[C@H]2CC[C@H](O)CC2)c(C(=O)O)s1";"WPMJNLCLKAKMLA-VVPTUSLJSA-N"
"CHEMBL1200609";"PAROXETINE MESYLATE";"BRISDELLE|MESAFEM|PAROXETINE MESILATE|PAROXETINE MESYLATE|PAROXETINE METHANESULFONATE|PAROXETINE METHANESULPHONATE|PO-T.MES|POT.MES|Pexeva";"Small molecule";"4.0";"425.48";"";"";"3.33";"39.72";"4";"1";"0";"4";"N";"0.93";"None";"9.77";"3.15";"0.83";"2";"MOL";"0";"24";"4";"1";"0";"329.1427";"-0.12";"BASE";"C20H24FNO6S";"CS(=O)(=O)O.Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1";"SHIJTGJXUHTGGZ-RVXRQPKJSA-N"
"CHEMBL4650989";"TALETRECTINIB";"AB-106|DS-6051|DS-6051a|TALETRECTINIB";"Small molecule";"2.0";"405.48";"";"";"4.43";"77.47";"6";"2";"0";"7";"N";"0.48";"None";"9.52";"4.03";"1.96";"4";"MOL";"0";"30";"6";"3";"0";"405.1965";"-1.67";"BASE";"C23H24FN5O";"C[C@@H](N)COc1ccc(-c2cnc3ccc(N[C@H](C)c4cccc(F)c4)nn23)cc1";"HEVHTYMYEMEBPX-HZPDHXFCSA-N"
"CHEMBL1201303";"PYRVINIUM";"PYRVINIUM|PYRVINIUM (CATION)|PYRVINIUM CATION|PYRVINIUM HYDROXIDE|PYRVINIUM ION|PYRVINUM (BASE)|Pyrvinium";"Small molecule";"4.0";"382.53";"15";"40";"5.31";"12.05";"2";"0";"1";"4";"N";"0.44";"None";"1.48";"1.41";"1.41";"4";"MOL";"0";"29";"3";"0";"1";"382.2278";"-1.03";"NEUTRAL";"C26H28N3+";"Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1";"QMHSXPLYMTVAMK-UHFFFAOYSA-N"
"CHEMBL2106388";"CALCIUM HYDROXIDE";"CALCAREA CAUSTICA|CALCIUM HYDROXIDE|CALCIUM HYDROXIDE (CA(OH)2)|CALCIUM HYDROXIDE SOLUTION|E-526|INS NO.526|INS-526|LIME HYDRATE|LIME WATER|SLAKED LIME|SLAKED-LIME";"Small molecule";"4.0";"74.09";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"73.9681";"None";"None";"H2CaO2";"[Ca+2].[OH-].[OH-]";"AXCZMVOFGPJBDE-UHFFFAOYSA-L"
"CHEMBL24441";"BETAHISTINE";"BETAHISTINE";"Small molecule";"4.0";"136.20";"110";"485";"0.84";"24.92";"2";"1";"0";"3";"Y";"0.67";"None";"9.77";"0.63";"-1.68";"1";"MOL";"0";"10";"2";"1";"0";"136.1000";"-1.30";"BASE";"C8H12N2";"CNCCc1ccccn1";"UUQMNUMQCIQDMZ-UHFFFAOYSA-N"
"CHEMBL2074689";"ZOSUQUIDAR TRIHYDROCHLORIDE";"NSC-725086|ZOSUQUIDAR TRIHYDROCHLORIDE";"Small molecule";"3.0";"637.00";"6";"26";"5.21";"48.83";"5";"1";"2";"6";"N";"0.37";"None";"7.63";"4.82";"4.39";"4";"MOL";"0";"39";"5";"1";"2";"527.2384";"-0.64";"NEUTRAL";"C32H34Cl3F2N3O2";"Cl.Cl.Cl.O[C@@H](COc1cccc2ncccc12)CN1CCN([C@@H]2c3ccccc3[C@@H]3[C@H](c4ccccc42)C3(F)F)CC1";"ZPFVQKPWGDRLHL-WITOOOCMSA-N"
"CHEMBL584";"NELFINAVIR";"NELFINAVIR|NSC-747167|Nelfinavir|Viracept";"Small molecule";"4.0";"567.80";"158";"925";"4.75";"101.90";"6";"4";"1";"9";"N";"0.33";"9.32";"8.18";"4.72";"4.09";"2";"MOL";"0";"40";"7";"4";"1";"567.3131";"-0.09";"NEUTRAL";"C32H45N3O4S";"Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C";"QAGYKUNXZHXKMR-HKWSIXNMSA-N"
"CHEMBL1657";"TAZAROTENE";"AGN 190168|AGN-190168|ARAZLO|Avage|FABIOR|IDP-123|TAZAROTENE|Tazorac|ZORAC";"Small molecule";"4.0";"351.47";"32";"113";"4.43";"39.19";"4";"0";"0";"2";"N";"0.59";"None";"1.23";"5.22";"5.22";"2";"MOL";"0";"25";"3";"0";"0";"351.1293";"-0.65";"NEUTRAL";"C21H21NO2S";"CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1";"OGQICQVSFDPSEI-UHFFFAOYSA-N"
"CHEMBL2106489";"WATER O 15";"15O|WATER O 15";"Small molecule";"3.0";"17.02";"";"";"-0.82";"31.50";"0";"0";"0";"0";"Y";"0.33";"None";"None";"-0.65";"-0.65";"0";"MOL";"0";"1";"1";"2";"0";"18.0106";"0.00";"NEUTRAL";"H2O";"[15OH2]";"XLYOFNOQVPJJNP-BJUDXGSMSA-N"
"CHEMBL85231";"MEDIFOXAMINE";"MEDIFOXAMINE";"Small molecule";"4.0";"257.33";"4";"23";"3.03";"21.70";"3";"0";"0";"6";"N";"0.74";"None";"8.18";"3.80";"2.96";"2";"MOL";"0";"19";"3";"0";"0";"257.1416";"-0.60";"NEUTRAL";"C16H19NO2";"CN(C)CC(Oc1ccccc1)Oc1ccccc1";"QNMGHBMGNRQPNL-UHFFFAOYSA-N"
"CHEMBL428690";"ALVOCIDIB";"ALVOCIDIB|ALVOCIDIB FREEBASE|Alvocidib|FLAVOPIRIDOL|Flavopiridol|HL 275|HL-275|HMR 1275|HMR-1275|L 86 8275|L-868275|L86-8275|MDL 107,826A|MDL-107826A|NSC-649890";"Small molecule";"3.0";"401.85";"570";"1724";"3.30";"94.14";"6";"3";"0";"2";"N";"0.61";"6.67";"7.31";"2.44";"2.34";"3";"MOL";"0";"28";"6";"3";"0";"401.1030";"0.84";"NEUTRAL";"C21H20ClNO5";"CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1";"BIIVYFLTOXDAOV-YVEFUNNKSA-N"
"CHEMBL2107784";"TASQUINIMOD";"TASQUINIMOD";"Small molecule";"3.0";"406.36";"3";"9";"3.55";"71.77";"5";"1";"0";"3";"N";"0.72";"4.73";"None";"2.31";"-0.13";"3";"MOL";"0";"29";"6";"1";"0";"406.1140";"-0.81";"ACID";"C20H17F3N2O4";"COc1cccc2c1c(O)c(C(=O)N(C)c1ccc(C(F)(F)F)cc1)c(=O)n2C";"ONDYALNGTUAJDX-UHFFFAOYSA-N"
"CHEMBL1727";"CEPHALEXIN";"66873|CEFALEXIN|CEPHALEXIN|Keflet|Keflex|Keftab";"Small molecule";"4.0";"347.40";"187";"1052";"0.44";"112.73";"5";"3";"0";"4";"N";"0.68";"3.26";"7.23";"-2.14";"-2.50";"1";"MOL";"0";"24";"7";"4";"0";"347.0940";"0.27";"ACID";"C16H17N3O4S";"CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1";"ZAIPMKNFIOOWCQ-UEKVPHQBSA-N"
"CHEMBL1200810";"DOXERCALCIFEROL";"1-.ALPHA.-HYDROXYERGOCALCIFEROL|1-ALPHA-HYDROXYERGOCALCIFEROL|1-HYDROXYERGOCALCIFEROL|1.ALPHA.-HYDROXYERGOCALCIFEROL|1.ALPHA.-HYDROXYVITAMIN D2|DOXERCALCIFEROL|GZ427397|Hectorol|TSA-840";"Small molecule";"4.0";"412.66";"17";"1058";"6.61";"40.46";"2";"2";"1";"5";"N";"0.50";"None";"None";"5.75";"5.75";"0";"MOL";"0";"30";"2";"2";"1";"412.3341";"2.83";"NEUTRAL";"C28H44O2";"C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O";"HKXBNHCUPKIYDM-CGMHZMFXSA-N"
"CHEMBL1642";"IMATINIB MESYLATE";"GLEEVEC|GLIVEC|Gleevec|IMATINIB (AS MESILATE)|IMATINIB ACCORD|IMATINIB MEDAC|IMATINIB MESILATE|IMATINIB MESYLATE|IMATINIB METHANE SULFONATE|IMATINIB METHANESULFONATE|Imatinib mesylate|NSC-716051|QTI-571|QTI571|STI 571|STI-571|STI571";"Small molecule";"4.0";"589.72";"124";"885";"4.59";"86.28";"7";"2";"0";"7";"N";"0.39";"12.69";"7.84";"4.38";"3.80";"4";"MOL";"0";"37";"8";"2";"0";"493.2590";"-1.80";"NEUTRAL";"C30H35N7O4S";"CS(=O)(=O)O.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1";"YLMAHDNUQAMNNX-UHFFFAOYSA-N"
"CHEMBL118";"CELECOXIB";"CELECOXIB|Celebra|Celebrex|DFN-15|DFN15|ELYXYB|NSC-719627|NSC-758624|ONSENAL|SC-58635";"Small molecule";"4.0";"381.38";"310";"3247";"3.51";"77.98";"4";"1";"0";"3";"N";"0.75";"10.60";"None";"4.01";"4.01";"3";"MOL";"0";"26";"5";"2";"0";"381.0759";"-1.57";"NEUTRAL";"C17H14F3N3O2S";"Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1";"RZEKVGVHFLEQIL-UHFFFAOYSA-N"
"CHEMBL2219416";"NALOXEGOL OXALATE";"AZ13337019 oxalate|MOVANTIK|NALOXEGOL OXALATE|NKTR-118 oxalate";"Small molecule";"4.0";"741.83";"2";"4";"1.86";"126.77";"12";"2";"2";"24";"N";"0.13";"10.13";"8.54";"1.36";"0.34";"1";"MOL";"0";"46";"12";"2";"2";"651.3619";"0.92";"BASE";"C36H55NO15";"C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)[C@H]1C5.O=C(O)C(=O)O";"MNYIRXLCPODKLG-VUTNLTPYSA-N"
"CHEMBL1240705";"CARBAPENEM";"(5R)-CARBAPENEM|(5R)-CARBAPENEM-3-CARBOXYLIC ACID|ANTIBIOTIC TAN 458|CARBAPENEM|CARBAPENEM, (5R)-|SQ-27860";"Small molecule";"2.0";"153.14";"1";"15";"-0.04";"57.61";"2";"1";"0";"1";"Y";"0.54";"3.65";"None";"-0.67";"-3.99";"0";"MOL";"0";"11";"4";"1";"0";"153.0426";"0.74";"ACID";"C7H7NO3";"O=C(O)C1=CC[C@@H]2CC(=O)N12";"BSIMZHVOQZIAOY-SCSAIBSYSA-N"
"CHEMBL108821";"SITAFLOXACIN";"";"Small molecule";"3.0";"409.82";"33";"171";"2.70";"88.56";"5";"2";"0";"3";"N";"0.81";"5.51";"9.37";"-0.17";"-0.16";"2";"MOL";"0";"28";"6";"3";"0";"409.1005";"0.15";"ZWITTERION";"C19H18ClF2N3O3";"N[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2Cl)CC12CC2";"PNUZDKCDAWUEGK-CYZMBNFOSA-N"
"CHEMBL1229937";"DIHYDROXYACETONE";"DIHYDROXYACETONE|FEMA NO. 4033|NSC-24343|VITADYE";"Small molecule";"4.0";"90.08";"3";"65";"-1.46";"57.53";"3";"2";"0";"2";"Y";"0.44";"13.50";"None";"-1.53";"-1.53";"0";"MOL";"0";"6";"3";"2";"0";"90.0317";"1.17";"NEUTRAL";"C3H6O3";"O=C(CO)CO";"RXKJFZQQPQGTFL-UHFFFAOYSA-N"
"CHEMBL8260";"BAICALEIN";"BAICALEIN|NOROXYLIN|NSC-661431";"Small molecule";"2.0";"270.24";"180";"622";"2.58";"90.90";"5";"3";"0";"1";"N";"0.59";"6.76";"None";"2.71";"1.95";"3";"MOL";"0";"20";"5";"3";"0";"270.0528";"1.27";"NEUTRAL";"C15H10O5";"O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12";"FXNFHKRTJBSTCS-UHFFFAOYSA-N"
"CHEMBL542541";"HYDRALAZINE HYDROCHLORIDE";"APRESSINUM|Apresoline|Dralzine|HYDRALAZINE HCL|HYDRALAZINE HYDROCHLORIDE|HYDRALAZINI HYDROCHLORIDUM|MC-1101|NSC-89394";"Small molecule";"4.0";"196.64";"37";"122";"0.92";"63.83";"4";"2";"0";"1";"N";"0.48";"None";"8.88";"0.75";"-0.73";"2";"MOL";"0";"12";"4";"3";"0";"160.0749";"-1.58";"BASE";"C8H9ClN4";"Cl.NNc1nncc2ccccc12";"ZUXNZUWOTSUBMN-UHFFFAOYSA-N"
"CHEMBL1201231";"PREDNISOLONE PHOSPHORIC ACID";"PREDNISOLONE PHOSPHORIC ACID|Prednisolone phosphate";"Small molecule";"4.0";"440.43";"1";"3";"1.67";"141.36";"6";"4";"0";"4";"N";"0.48";"1.18";"None";"1.15";"-2.42";"0";"MOL";"0";"30";"8";"4";"0";"440.1600";"2.33";"ACID";"C21H29O8P";"C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COP(=O)(O)O";"JDOZJEUDSLGTLU-VWUMJDOOSA-N"
"CHEMBL1774461";"FLORBETAPIR F 18";"(18F)AV-45|18F-AV-45|18F-AV45|AMYVID|AV-45 F-18|AV45 F-18|FLORBETAPIR (18F)|FLORBETAPIR F 18|FLORBETAPIR F-18|FLORBETAPIR(18-F)|FLORBETAPIR, F-18";"Small molecule";"4.0";"359.43";"9";"50";"3.68";"52.61";"5";"1";"0";"12";"N";"0.59";"None";"4.62";"3.11";"3.11";"2";"MOL";"0";"26";"5";"1";"0";"360.1849";"-0.94";"NEUTRAL";"C20H25FN2O3";"CNc1ccc(/C=C/c2ccc(OCCOCCOCC[18F])nc2)cc1";"YNDIAUKFXKEXSV-CRYLGTRXSA-N"
"CHEMBL3900554";"BMS-986142";"BMS-986142";"Small molecule";"2.0";"572.61";"25";"111";"4.40";"123.11";"6";"3";"1";"4";"N";"0.30";"None";"None";"4.73";"4.73";"5";"MOL";"0";"42";"8";"4";"1";"572.2235";"-0.25";"NEUTRAL";"C32H30F2N4O4";"Cc1c(-c2c(F)cc(C(N)=O)c3[nH]c4c(c23)CC[C@H](C(C)(C)O)C4)cccc1-n1c(=O)c2cccc(F)c2n(C)c1=O";"ZRYMMWAJAFUANM-INIZCTEOSA-N"
"CHEMBL3251296";"TK-112690";"O2,2'-ANHYDRO-5-METHYLURIDINE|TK-112690";"Small molecule";"2.0";"240.22";"1";"1";"-1.44";"93.81";"7";"2";"0";"1";"N";"0.62";"12.98";"None";"-0.87";"-0.87";"1";"MOL";"0";"17";"7";"2";"0";"240.0746";"1.49";"NEUTRAL";"C10H12N2O5";"Cc1cn2c(nc1=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12";"WLLOAUCNUMYOQI-JAGXHNFQSA-N"
"CHEMBL1201219";"VECURONIUM";"VECURONIUM|VECURONIUM CATION|VECURONIUM ION|Vecuronium";"Small molecule";"4.0";"557.84";"12";"30";"5.97";"55.84";"5";"0";"2";"4";"N";"0.32";"None";"9.65";"0.89";"-1.34";"0";"MOL";"0";"40";"6";"0";"2";"557.4313";"1.54";"BASE";"C34H57N2O4+";"CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CCCCC1";"BGSZAXLLHYERSY-XQIGCQGXSA-N"
"CHEMBL2104984";"SODELGLITAZAR";"GW-677954|GW677954|SODELGLITAZAR|Sodelglitazar";"Small molecule";"2.0";"499.55";"";"";"7.12";"59.42";"5";"1";"1";"7";"N";"0.28";"3.58";"1.78";"6.90";"3.67";"3";"MOL";"0";"33";"4";"1";"1";"499.0899";"-1.40";"ACID";"C23H21F4NO3S2";"Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3F)nc2C)ccc1OC(C)(C)C(=O)O";"ZUGQWAYOWCBWGM-UHFFFAOYSA-N"
"CHEMBL1189025";"BROSTALLICIN";"BROSTALLICIN";"Small molecule";"2.0";"723.59";"";"";"1.86";"227.12";"10";"8";"2";"12";"N";"0.05";"13.09";"11.63";"0.45";"-1.77";"4";"MOL";"0";"48";"17";"9";"3";"722.2037";"-0.36";"BASE";"C30H35BrN12O5";"C=C(Br)C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCNC(=N)N)n(C)c4)n(C)c3)n(C)c2)n(C)c1";"RXOVOXFAAGIKDQ-UHFFFAOYSA-N"
"CHEMBL4802159";"ENPATORAN";"ENPATORAN|M-5049|M5049";"Small molecule";"2.0";"320.32";"";"";"2.82";"65.94";"4";"1";"0";"1";"N";"0.88";"None";"9.85";"2.47";"0.09";"2";"MOL";"0";"23";"4";"2";"0";"320.1249";"-1.22";"BASE";"C16H15F3N4";"N#Cc1ccc(N2C[C@H](N)C[C@H](C(F)(F)F)C2)c2cccnc12";"BJXYHBKEQFQVES-NWDGAFQWSA-N"
"CHEMBL46618";"OTAMIXABAN";"FXV-673|FXV673|OTAMIXABAN|RPR-130673|RPR130673|XRP-0673|XRP0673";"Small molecule";"3.0";"446.51";"11";"40";"2.42";"132.21";"5";"3";"0";"8";"N";"0.16";"None";"11.46";"1.54";"-0.87";"3";"MOL";"0";"33";"8";"4";"0";"446.1954";"-0.33";"BASE";"C25H26N4O4";"COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cc[n+]([O-])cc2)cc1";"PFGVNLZDWRZPJW-OPAMFIHVSA-N"
"CHEMBL592374";"AMITIFADINE";"AMITIFADINE|DOV 21947|DOV-21,947|DOV-21947|EB1010";"Small molecule";"2.0";"228.12";"9";"20";"2.85";"12.03";"1";"1";"0";"1";"Y";"0.78";"None";"10.48";"2.75";"-0.10";"1";"MOL";"0";"14";"1";"1";"0";"227.0269";"0.49";"BASE";"C11H11Cl2N";"Clc1ccc([C@]23CNC[C@H]2C3)cc1Cl";"BSMNRYCSBFHEMQ-KCJUWKMLSA-N"
"CHEMBL515966";"EZLOPITANT";"CJ-11, 974|CJ-11,974|CJ-11974|EZLOPITANT|Ezlopitant";"Small molecule";"2.0";"454.66";"4";"8";"6.20";"24.50";"3";"1";"1";"8";"N";"0.44";"None";"9.26";"6.57";"4.65";"3";"MOL";"0";"34";"3";"1";"1";"454.2984";"0.18";"BASE";"C31H38N2O";"COc1ccc(C(C)C)cc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1";"XPNMCDYOYIKVGB-CONSDPRKSA-N"
"CHEMBL2104956";"BEMOTRIZINOL";"BEMOTRIZINOL|BEMT|FAT 70'884|FAT-70884|NSC-759870|Tinosorb S";"Small molecule";"3.0";"627.83";"2";"4";"9.48";"106.82";"8";"2";"2";"18";"N";"0.11";"6.37";"0.35";"11.62";"10.04";"4";"MOL";"0";"46";"8";"2";"2";"627.3672";"-0.09";"ACID";"C38H49N3O5";"CCCCC(CC)COc1ccc(-c2nc(-c3ccc(OC)cc3)nc(-c3ccc(OCC(CC)CCCC)cc3O)n2)c(O)c1";"XVAMCHGMPYWHNL-UHFFFAOYSA-N"
"CHEMBL1950289";"TANZISERTIB";"CC-930|JNK 930|JNK-930|TANZISERTIB|Tanzisertib";"Small molecule";"2.0";"448.45";"309";"405";"3.66";"97.12";"8";"3";"0";"5";"N";"0.55";"13.09";"2.88";"2.94";"2.94";"3";"MOL";"0";"32";"8";"3";"0";"448.1835";"-0.89";"NEUTRAL";"C21H23F3N6O2";"O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1";"IBGLGMOPHJQDJB-IHRRRGAJSA-N"
"CHEMBL2105842";"CORTIVAZOL";"ALTIM|CORTIVAZOL|NSC-80998";"Small molecule";"4.0";"530.67";"";"";"4.30";"101.65";"7";"2";"1";"4";"N";"0.57";"12.47";"1.56";"3.63";"3.63";"2";"MOL";"0";"39";"7";"2";"1";"530.2781";"1.03";"NEUTRAL";"C32H38N2O5";"CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C=C(C)C4=Cc5c(cnn5-c5ccccc5)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C";"RKHQGWMMUURILY-UHRZLXHJSA-N"
"CHEMBL77921";"MEDETOMIDINE";"Domitor|MEDETOMIDINE";"Small molecule";"3.0";"200.28";"11";"25";"3.18";"28.68";"1";"1";"0";"2";"N";"0.79";"None";"6.54";"3.39";"3.34";"2";"MOL";"0";"15";"2";"1";"0";"200.1313";"-0.44";"NEUTRAL";"C13H16N2";"Cc1cccc(C(C)c2c[nH]cn2)c1C";"CUHVIMMYOGQXCV-UHFFFAOYSA-N"
"CHEMBL3989922";"NIRAPARIB TOSYLATE";"MK-4827-TOSYLATE|NIRAPARIB TOSYLATE|NIRAPARIB TOSYLATE ANHYDROUS|NIRAPARIB TOSYLATE MONOHYDRATE|ZEJULA";"Small molecule";"4.0";"510.62";"";"";"2.59";"72.94";"4";"2";"0";"3";"N";"0.78";"None";"10.08";"2.47";"-0.11";"3";"MOL";"0";"24";"5";"3";"0";"320.1637";"-0.92";"BASE";"C26H30N4O5S";"Cc1ccc(S(=O)(=O)O)cc1.NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12.O";"ACNPUCQQZDAPJH-FMOMHUKBSA-N"
"CHEMBL583";"GREPAFLOXACIN";"GREPAFLOXACIN|Grepafloxacin|Raxar";"Small molecule";"4.0";"359.40";"139";"383";"2.28";"74.57";"5";"2";"0";"3";"N";"0.88";"5.68";"8.77";"0.08";"0.08";"2";"MOL";"0";"26";"6";"2";"0";"359.1645";"-0.45";"ZWITTERION";"C19H22FN3O3";"Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1";"AIJTTZAVMXIJGM-UHFFFAOYSA-N"
"CHEMBL2104986";"TEDATIOXETINE";"LU AA24530|LU-AA24530|Lu AA24530|TEDATIOXETINE|Tedatioxetine";"Small molecule";"2.0";"283.44";"";"";"4.61";"12.03";"2";"1";"0";"3";"N";"0.88";"None";"10.03";"4.78";"2.25";"2";"MOL";"0";"20";"1";"1";"0";"283.1395";"-0.70";"BASE";"C18H21NS";"Cc1ccc(Sc2ccccc2C2CCNCC2)cc1";"CVASBKDYSQKLSO-UHFFFAOYSA-N"
"CHEMBL1200859";"ISOSULFAN BLUE";"ACID BLUE 1|ACID BLUE V|C.I. 42045|C.I. ACID BLUE 1|C.I. FOOD BLUE 3|CI 42045|FOOD BLUE 3|ISO-SULFAN BLUE|ISOSULFAN BLUE|Lymphazurin|NSC-734902|P-1888|P-4125|PATENT BLUE VF|PATENT BLUE VIOLET|SULFAN BLUE|SULPHAN BLUE|SULPHAN BLUE 2,5-DISULFOPHENYL ISOMER";"Small molecule";"4.0";"566.68";"";"";"4.10";"117.82";"6";"1";"1";"9";"N";"0.37";"-2.51";"5.33";"2.05";"0.79";"2";"MOL";"0";"37";"8";"1";"1";"544.1702";"-0.68";"ACID";"C27H31N2NaO6S2";"CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])cc1.[Na+]";"NLUFDZBOHMOBOE-UHFFFAOYSA-M"
"CHEMBL1767407";"DENUFOSOL TETRASODIUM";"DENUFOSOL TETRASODIUM|DENUFOSOL TETRASODIUM SALT|INS-37217|INS37217";"Small molecule";"3.0";"861.25";"3";"3";"-2.87";"390.27";"21";"9";"3";"14";"N";"0.09";"0.59";"None";"-4.80";"-14.30";"2";"MOL";"0";"48";"26";"10";"3";"773.0149";"1.03";"ACID";"C18H23N5Na4O21P4";"Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)O2)c(=O)n1.[Na+].[Na+].[Na+].[Na+]";"PASYJVRFGUDDEW-WMUGRWSXSA-J"
"CHEMBL462394";"METRIZAMIDE";"Amipaque|METRIZAMIDE|TELEBRIX 300|WIN 39103|WIN-39103";"Small molecule";"4.0";"789.10";"4";"9";"-0.03";"168.66";"8";"6";"2";"5";"N";"0.23";"11.44";"None";"-0.24";"-0.24";"1";"MOL";"0";"32";"11";"6";"3";"788.8541";"0.37";"NEUTRAL";"C18H22I3N3O8";"CC(=O)Nc1c(I)c(C(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)c(I)c(N(C)C(C)=O)c1I";"BAQCROVBDNBEEB-UBYUBLNFSA-N"
"CHEMBL1199307";"DISTIGMINE";"DISTIGMINE|DISTIGMINE CATION|DISTIGMINE ION";"Small molecule";"4.0";"416.52";"1";"1";"2.46";"66.84";"4";"0";"0";"9";"N";"0.47";"None";"None";"-5.64";"-5.64";"2";"MOL";"0";"30";"8";"0";"0";"416.2413";"-0.17";"NEUTRAL";"C22H32N4O4+2";"CN(CCCCCCN(C)C(=O)Oc1ccc[n+](C)c1)C(=O)Oc1ccc[n+](C)c1";"AHZBEVXBKNYXPU-UHFFFAOYSA-N"
"CHEMBL1236682";"REFAMETINIB";"BAY 869766|BAY 8697661|BAY-86-9766|BAY-869766|BAY-8697661|BAY86-9766|RDEA 119|RDEA-119|RDEA119|REFAMETINIB|Refametinib";"Small molecule";"2.0";"572.34";"285";"301";"3.48";"107.89";"6";"4";"1";"9";"N";"0.34";"7.21";"None";"2.57";"2.24";"2";"MOL";"0";"31";"7";"4";"1";"572.0090";"-0.72";"NEUTRAL";"C19H20F3IN2O5S";"COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1(C[C@H](O)CO)CC1";"RDSACQWTXKSHJT-NSHDSACASA-N"
"CHEMBL2263632";"ASLAN-003";"ASLAN-003|ASLAN003|FARUDODSTAT";"Small molecule";"2.0";"356.33";"14";"26";"4.48";"71.45";"4";"2";"0";"5";"N";"0.71";"1.55";"3.95";"5.02";"2.15";"3";"MOL";"0";"26";"5";"2";"0";"356.0972";"-1.03";"ACID";"C19H14F2N2O3";"COc1cccc(-c2cc(F)c(Nc3ncccc3C(=O)O)c(F)c2)c1";"OMPATGZMNFWVOH-UHFFFAOYSA-N"
"CHEMBL3127326";"OMBITASVIR";"ABT-267|OMBITASVIR";"Small molecule";"4.0";"894.13";"26";"169";"7.69";"178.72";"9";"4";"2";"13";"N";"0.13";"12.77";"2.16";"7.49";"7.49";"3";"MOL";"0";"65";"15";"4";"3";"893.5051";"-0.59";"NEUTRAL";"C50H67N7O8";"COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C";"PIDFDZJZLOTZTM-KHVQSSSXSA-N"
"CHEMBL2037511";"EPELSIBAN";"EPELSIBAN|Epelsiban|GSK-557296|GSK557296|GSK557296B";"Small molecule";"2.0";"518.66";"20";"43";"2.76";"91.84";"5";"1";"1";"6";"N";"0.64";"11.19";"6.21";"2.44";"2.41";"2";"MOL";"0";"38";"8";"1";"1";"518.2893";"-0.32";"NEUTRAL";"C30H38N4O4";"CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1ccc(C)nc1C";"UWHCWRQFNKUYCG-QUZACWSFSA-N"
"CHEMBL1801250";"NANATINOSTAT";"CHR 3996|CHR-3996|HDAC INHIBITOR CHR-3996|NANATINOSTAT|VRX-3996";"Small molecule";"2.0";"394.41";"33";"75";"1.51";"103.27";"7";"3";"0";"5";"N";"0.45";"8.89";"8.24";"0.50";"-0.02";"3";"MOL";"0";"29";"8";"3";"0";"394.1554";"-1.25";"NEUTRAL";"C20H19FN6O2";"O=C(NO)c1cnc(N2C[C@@H]3[C@H](C2)[C@H]3NCc2ccc3cc(F)ccc3n2)nc1";"QRGHOAATPOLDPF-VQFNDLOPSA-N"
"CHEMBL1100";"PARAMETHADIONE";"ISOETHADIONE|NSC-760129|PARAMETHADIONE|Paradione|Paramethadione";"Small molecule";"4.0";"157.17";"3";"4";"0.76";"46.61";"3";"0";"0";"1";"Y";"0.56";"None";"None";"1.03";"1.03";"0";"MOL";"0";"11";"4";"0";"0";"157.0739";"0.48";"None";"C7H11NO3";"CCC1(C)OC(=O)N(C)C1=O";"VQASKUSHBVDKGU-UHFFFAOYSA-N"
"CHEMBL261244";"REGRELOR DISODIUM";"INS-50589|INS50589|REGRELOR DISODIUM";"Small molecule";"2.0";"576.41";"1";"1";"1.80";"179.18";"10";"4";"1";"8";"N";"0.31";"1.18";"2.23";"0.65";"-1.66";"3";"MOL";"0";"37";"14";"4";"2";"532.1471";"0.14";"ACID";"C22H23N6Na2O8P";"CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@H]2O[C@H](/C=C/c3ccccc3)O[C@H]21.[Na+].[Na+]";"MKQKPLQMNCXTJE-VEZQGTPESA-L"
"CHEMBL3126004";"FOSGEMCITABINE PALABENAMIDE";"ACELARIN|BIO-1031|CPF-31|CPF31|FOSGEMCITABINE PALABENAMIDE|FOSGEMCITABINE PALABENAMIDE, P(RS)-|GEMICTABINE PROTIDE|NUC-1031";"Small molecule";"3.0";"580.48";"22";"63";"2.64";"164.23";"11";"3";"2";"11";"N";"0.23";"10.22";"None";"2.01";"2.01";"3";"MOL";"0";"40";"12";"4";"2";"580.1535";"0.35";"NEUTRAL";"C25H27F2N4O8P";"C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1";"NHTKGYOMICWFQZ-KKQYNPQSSA-N"
"CHEMBL4297666";"OMIDENEPAG ISOPROPYL";"DE-117|OMIDENEPAG ISOPROPYL|Omlonti";"Small molecule";"4.0";"520.62";"6";"7";"3.42";"119.31";"9";"1";"1";"11";"N";"0.30";"None";"2.62";"2.67";"2.67";"4";"MOL";"0";"37";"10";"1";"1";"520.1893";"-2.22";"NEUTRAL";"C26H28N6O4S";"CC(C)OC(=O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)n1";"VIQCWEGEHRBLAC-UHFFFAOYSA-N"
"CHEMBL3707403";"CELIVARONE";"CELIVARONE|Celivarone|K45001587E|SSR149744|SSR149744C|UNII-K45001587E";"Small molecule";"3.0";"533.75";"";"";"8.41";"59.75";"5";"0";"2";"17";"N";"0.13";"None";"9.92";"9.30";"6.82";"3";"MOL";"0";"39";"5";"0";"2";"533.3505";"-0.34";"BASE";"C34H47NO4";"CCCCc1oc2ccc(C(=O)OC(C)C)cc2c1C(=O)c1ccc(CCCN(CCCC)CCCC)cc1";"ZCENNVQCOZQSGH-UHFFFAOYSA-N"
"CHEMBL75094";"PRINOMASTAT";"AG-3340|AG3340|KB-R-9896|PRINOMASTAT";"Small molecule";"3.0";"423.52";"22";"79";"2.26";"108.83";"7";"2";"0";"5";"N";"0.56";"8.70";"5.94";"1.20";"1.16";"2";"MOL";"0";"28";"8";"2";"0";"423.0923";"-0.86";"NEUTRAL";"C18H21N3O5S2";"CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)[C@H]1C(=O)NO";"YKPYIPVDTNNYCN-INIZCTEOSA-N"
"CHEMBL4301600";"BMS-823778";"";"Small molecule";"2.0";"327.82";"17";"49";"3.69";"50.42";"4";"1";"0";"3";"N";"0.80";"None";"1.99";"2.93";"2.93";"3";"MOL";"0";"23";"4";"1";"0";"327.1138";"-0.61";"NEUTRAL";"C18H18ClN3O";"CC(C)(O)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12";"PTIFVLOBVCIMKL-UHFFFAOYSA-N"
"CHEMBL4650743";".ALPHA.-R-LIPOIC ACID CHOLINE ESTER";"ARLIPOIC ACID CHOLINE ESTER";"Small molecule";"2.0";"292.49";"";"";"2.95";"26.30";"4";"0";"0";"8";"N";"0.30";"None";"None";"-1.88";"-1.88";"0";"MOL";"0";"18";"3";"0";"0";"292.1399";"0.84";"None";"C13H26NO2S2+";"C[N+](C)(C)CCOC(=O)CCCC[C@@H]1CCSS1";"BJNSJJXGLIMYAJ-GFCCVEGCSA-N"
"CHEMBL1742423";"BILASTINE";"BILASTINE|ILAXTEN";"Small molecule";"4.0";"463.62";"3";"9";"4.86";"67.59";"5";"1";"0";"10";"N";"0.44";"4.04";"9.41";"2.41";"2.42";"3";"MOL";"0";"34";"6";"1";"0";"463.2835";"-1.24";"ZWITTERION";"C28H37N3O3";"CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21";"ACCMWZWAEFYUGZ-UHFFFAOYSA-N"
"CHEMBL2358147";"CARPHENAZINE MALEATE";"CARFENAZINE MALEATE|CARPHENAZINE|CARPHENAZINE DIMALEATE|CARPHENAZINE MALEATE|NSC-71755|Proketazine|WY-2445";"Small molecule";"4.0";"657.74";"2";"5";"3.88";"47.02";"6";"1";"0";"8";"N";"0.65";"None";"7.67";"3.35";"2.89";"2";"MOL";"0";"30";"5";"1";"0";"425.2137";"-1.02";"NEUTRAL";"C32H39N3O10S";"CCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O";"TVPJGGZLZLUPOB-SPIKMXEPSA-N"
"CHEMBL4089083";"FOLIGLURAX";"DT-1687|DT1687|FOLIGLURAX|PXT-002331|PXT002331";"Small molecule";"2.0";"421.52";"9";"30";"4.26";"71.09";"7";"1";"0";"5";"N";"0.39";"5.23";"7.47";"2.01";"1.85";"4";"MOL";"0";"30";"6";"1";"0";"421.1460";"-0.92";"ACID";"C23H23N3O3S";"O/N=c1\cc(-c2cc3sccc3cn2)oc2ccc(CCCN3CCOCC3)cc12";"ZTEDNASHAWNBKQ-NCELDCMTSA-N"
"CHEMBL243716";"METACAVIR";"METACAVIR";"Small molecule";"2.0";"265.27";"4";"28";"0.09";"108.31";"8";"2";"0";"3";"N";"0.81";"None";"4.49";"0.04";"0.04";"2";"MOL";"0";"19";"8";"3";"0";"265.1175";"0.38";"NEUTRAL";"C11H15N5O3";"COc1nc(N)nc2c1ncn2[C@H]1CC[C@@H](CO)O1";"FJAOCNGVPLTSLD-NKWVEPMBSA-N"
"CHEMBL4299940";"MITAPIVAT";"AG-348|MITAPIVAT|PKR-IN-1";"Small molecule";"4.0";"450.56";"2";"2";"3.20";"82.61";"5";"1";"0";"6";"N";"0.62";"6.79";"7.64";"1.62";"1.70";"3";"MOL";"0";"32";"7";"1";"0";"450.1726";"-1.89";"NEUTRAL";"C24H26N4O3S";"O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC2CC2)CC1";"XAYGBKHKBBXDAK-UHFFFAOYSA-N"
"CHEMBL2103795";"AZILSARTAN KAMEDOXOMIL";"AZILSARTAN KAMEDOXOMIL|AZILSARTAN MEDOXOMIL POTASSIUM|EDARBI|TAK-491";"Small molecule";"4.0";"606.63";"2";"4";"4.71";"155.59";"11";"1";"2";"9";"N";"0.24";"5.91";"1.48";"6.03";"5.19";"6";"MOL";"0";"42";"12";"1";"2";"568.1594";"-0.73";"ACID";"C30H23KN4O8";"CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[n-]2)cc1.[K+]";"IHWFKDWIUSZLCJ-UHFFFAOYSA-M"
"CHEMBL4594253";"MIVAVOTINIB CITRATE";"MIVAVOTINIB CITRATE|TAK 659|TAK-659";"Small molecule";"2.0";"536.52";"";"";"1.55";"97.86";"6";"3";"0";"3";"N";"0.78";"12.70";"9.91";"0.87";"-1.53";"2";"MOL";"0";"25";"7";"4";"0";"344.1761";"-0.78";"BASE";"C23H29FN6O8";"Cn1cc(-c2nc(N[C@@H]3CCCC[C@@H]3N)c(F)c3c2C(=O)NC3)cn1.O=C(O)CC(O)(CC(=O)O)C(=O)O";"ZVPYVZMKBQYKQG-ZVWHLABXSA-N"
"CHEMBL21869";"DIBROMSALAN";"DIBROMSALAN|Dibromsalan|NSC-20527";"Small molecule";"4.0";"371.03";"5";"17";"4.17";"49.33";"2";"2";"0";"2";"N";"0.83";"7.49";"None";"4.30";"4.04";"2";"MOL";"0";"18";"3";"2";"0";"368.9000";"-1.15";"NEUTRAL";"C13H9Br2NO2";"O=C(Nc1ccc(Br)cc1)c1cc(Br)ccc1O";"CTFFKFYWSOSIAA-UHFFFAOYSA-N"
"CHEMBL4298168";"IBREXAFUNGERP CITRATE";"BREXAFEMME|IBREXAFUNGERP CITRATE|SCY-078 citrate";"Small molecule";"4.0";"922.17";"";"";"8.62";"125.38";"8";"2";"2";"8";"N";"0.26";"4.39";"9.75";"4.90";"4.90";"2";"MOL";"0";"53";"9";"3";"2";"729.5193";"1.10";"ZWITTERION";"C50H75N5O11";"CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@](C)(N)C(C)(C)C)[C@H](n4ncnc4-c4ccncc4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O";"WKIRTJACGBEXBZ-FQGZCCSZSA-N"
"CHEMBL2105692";"TAPRENEPAG ISOPROPYL";"PF-04217329|TAPRENEPAG ISOPROPYL";"Small molecule";"2.0";"520.61";"1";"1";"3.99";"103.62";"8";"0";"1";"11";"N";"0.28";"None";"1.73";"3.58";"3.58";"4";"MOL";"0";"37";"9";"0";"1";"520.1780";"-2.16";"NEUTRAL";"C27H28N4O5S";"CC(C)OC(=O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)c1";"NVPXUFQLKWKBHK-UHFFFAOYSA-N"
"CHEMBL306280";"DIFLOMOTECAN";"DIFLOMOTECAN";"Small molecule";"2.0";"398.37";"4";"6";"2.75";"81.42";"6";"1";"0";"1";"N";"0.50";"13.81";"1.83";"1.44";"1.44";"3";"MOL";"0";"29";"6";"1";"0";"398.1078";"0.57";"NEUTRAL";"C21H16F2N2O4";"CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(F)c(F)cc3nc2-1";"LFQCJSBXBZRMTN-OAQYLSRUSA-N"
"CHEMBL3586573";"CC-115";"CC-115";"Small molecule";"2.0";"336.36";"22";"78";"1.41";"112.58";"7";"2";"0";"3";"N";"0.74";"10.02";"0.96";"0.94";"0.94";"3";"MOL";"0";"25";"9";"2";"0";"336.1447";"-1.25";"NEUTRAL";"C16H16N8O";"CCN1C(=O)CNc2ncc(-c3ccc(-c4nc[nH]n4)nc3C)nc21";"GMYLVKUGJMYTFB-UHFFFAOYSA-N"
"CHEMBL605846";"OLODATEROL";"BI 1744|OLODATEROL|STRIVERDI RESPIMAT";"Small molecule";"4.0";"386.45";"10";"23";"2.38";"100.05";"6";"4";"0";"7";"N";"0.58";"9.22";"9.84";"1.19";"-0.18";"2";"MOL";"0";"28";"7";"4";"0";"386.1842";"0.15";"BASE";"C21H26N2O5";"COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1";"COUYJEVMBVSIHV-SFHVURJKSA-N"
"CHEMBL455136";"ALMOREXANT";"ACT-078573|ALMOREXANT";"Small molecule";"3.0";"512.57";"10";"78";"5.74";"50.80";"4";"1";"2";"8";"N";"0.42";"None";"7.06";"5.87";"5.70";"3";"MOL";"0";"37";"5";"1";"2";"512.2287";"-0.29";"NEUTRAL";"C29H31F3N2O3";"CNC(=O)[C@@H](c1ccccc1)N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc1ccc(C(F)(F)F)cc1";"DKMACHNQISHMDN-RPLLCQBOSA-N"
"CHEMBL203125";"FOSMIDOMYCIN";"FOSMIDOMYCIN";"Small molecule";"3.0";"183.10";"49";"167";"-0.60";"98.07";"3";"3";"0";"5";"N";"0.23";"1.81";"None";"-2.21";"-4.60";"0";"MOL";"0";"11";"6";"3";"0";"183.0297";"0.55";"ACID";"C4H10NO5P";"O=CN(O)CCCP(=O)(O)O";"GJXWDTUCERCKIX-UHFFFAOYSA-N"
"CHEMBL462018";"TRICIRIBINE PHOSPHATE";"NSC-154020|NSC-280594|PHOSPHATE SALT OF TRICYCLIC NUCLEOSIDE|TRICIRIBINE PHOSPHATE|Triciribine|VQD-002";"Small molecule";"2.0";"400.29";"284";"294";"-1.77";"188.78";"11";"5";"1";"4";"N";"0.37";"1.22";"9.33";"-3.78";"-4.94";"2";"MOL";"0";"27";"13";"6";"2";"400.0896";"0.62";"ZWITTERION";"C13H17N6O7P";"CN1N=C(N)c2cn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c3ncnc1c23";"URLYINUFLXOMHP-HTVVRFAVSA-N"
"CHEMBL3989908";"ENASIDENIB";"AG 221|AG-221|CC-90007 Free Base|ENASIDENIB";"Small molecule";"4.0";"473.38";"7";"29";"4.29";"108.74";"8";"3";"0";"6";"N";"0.46";"11.37";"4.25";"4.59";"4.59";"3";"MOL";"0";"33";"8";"3";"0";"473.1399";"-1.02";"NEUTRAL";"C19H17F6N7O";"CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1";"DYLUUSLLRIQKOE-UHFFFAOYSA-N"
"CHEMBL4297345";"ADL-5747";"ADL-5747|ADL5747";"Small molecule";"2.0";"428.96";"";"";"3.82";"61.80";"4";"2";"0";"4";"N";"0.83";"8.41";"9.84";"1.80";"0.91";"2";"MOL";"0";"29";"5";"2";"0";"392.2100";"-0.07";"BASE";"C24H29ClN2O3";"CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)c(O)c1.Cl";"XROFSGVHHSJMMG-UHFFFAOYSA-N"
"CHEMBL2105987";"ATAMESTANE";"ATAMESTANE|SH-489";"Small molecule";"3.0";"298.43";"";"";"4.25";"34.14";"2";"0";"0";"0";"N";"0.67";"None";"None";"4.17";"4.17";"0";"MOL";"0";"22";"2";"0";"0";"298.1933";"2.21";"NEUTRAL";"C20H26O2";"CC1=CC(=O)C=C2CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]12C";"PEPMWUSGRKINHX-TXTPUJOMSA-N"
"CHEMBL2151197";"PF-03654746";"PF 03654746|PF-03654746";"Small molecule";"2.0";"322.40";"13";"42";"3.13";"32.34";"2";"1";"0";"5";"N";"0.90";"None";"8.15";"2.42";"1.60";"1";"MOL";"0";"23";"3";"1";"0";"322.1857";"-1.41";"NEUTRAL";"C18H24F2N2O";"CCNC(=O)[C@H]1C[C@@](F)(c2ccc(CN3CCCC3)c(F)c2)C1";"SXMBKHYDZOCBMT-PPUGGXLSSA-N"
"CHEMBL306700";"VILOXAZINE";"VILOXAZIN|VILOXAZINE";"Small molecule";"4.0";"237.30";"16";"55";"1.45";"39.72";"4";"1";"0";"5";"N";"0.84";"None";"8.19";"1.49";"0.63";"1";"MOL";"0";"17";"4";"1";"0";"237.1365";"-0.37";"NEUTRAL";"C13H19NO3";"CCOc1ccccc1OCC1CNCCO1";"YWPHCCPCQOJSGZ-UHFFFAOYSA-N"
"CHEMBL4297658";"IPRAGLIFLOZIN L-PROLINE";"IPRAGLIFLOZIN L-PROLINE";"Small molecule";"3.0";"519.59";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"519.1727";"None";"None";"C26H30FNO7S";"O=C(O)[C@@H]1CCCN1.OC[C@H]1O[C@@H](c2ccc(F)c(Cc3cc4ccccc4s3)c2)[C@H](O)[C@@H](O)[C@@H]1O";"TUVGWWULBZIUBS-FVYIYGEMSA-N"
"CHEMBL1697760";"MUZOLIMINE";"BAY G 2821|BAY-G 2821|BAY-G-2821|EDRUL|MUZOLIMINE";"Small molecule";"4.0";"272.14";"2";"5";"2.56";"58.69";"3";"1";"0";"2";"Y";"0.90";"13.65";"3.00";"2.14";"2.14";"1";"MOL";"0";"17";"4";"2";"0";"271.0279";"-0.93";"NEUTRAL";"C11H11Cl2N3O";"CC(c1ccc(Cl)c(Cl)c1)N1N=C(N)CC1=O";"RLWRMIYXDPXIEX-UHFFFAOYSA-N"
"CHEMBL4650337";"ULOTARONT";"SEP-363856|SEP-856|ULOTARONT";"Small molecule";"3.0";"183.28";"1";"2";"1.58";"21.26";"3";"1";"0";"2";"Y";"0.75";"None";"9.24";"1.50";"-0.33";"1";"MOL";"0";"12";"2";"1";"0";"183.0718";"-0.70";"BASE";"C9H13NOS";"CNC[C@@H]1OCCc2ccsc21";"ABDDQTDRAHXHOC-QMMMGPOBSA-N"
"CHEMBL4594442";"IMARADENANT";"AZD 4635|AZD-4635|AZD4635|HTL-1071|HTL1071|IMARADENANT";"Small molecule";"2.0";"315.74";"6";"9";"3.28";"77.58";"5";"1";"0";"2";"N";"0.73";"None";"3.04";"2.87";"2.87";"3";"MOL";"0";"22";"5";"2";"0";"315.0687";"-1.45";"NEUTRAL";"C15H11ClFN5";"Cc1cc(-c2nnc(N)nc2-c2ccc(F)cc2)cc(Cl)n1";"NCWQLHHDGDXIJN-UHFFFAOYSA-N"
"CHEMBL919";"FOSPHENYTOIN SODIUM";"ACC-9653-010|ACC-9653-010 (SODIUM SALT)|CI 982|CI-982|Cerebyx|FOSPHENYTOIN DISODIUM SALT|FOSPHENYTOIN SODIUM|PRO-EPANUTIN|SESQUIENT";"Small molecule";"4.0";"406.24";"3";"10";"1.55";"116.17";"4";"3";"0";"5";"N";"0.55";"1.46";"None";"1.67";"-1.65";"2";"MOL";"0";"25";"8";"3";"0";"362.0668";"-0.31";"ACID";"C16H13N2Na2O6P";"O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)([O-])[O-].[Na+].[Na+]";"GQPXYJNXTAFDLT-UHFFFAOYSA-L"
"CHEMBL1069";"VALSARTAN";"CGP 48933|CGP-48933|Diovan|Exforge|NSC-758927|PREXXARTAN|VALSARTAN";"Small molecule";"4.0";"435.53";"172";"2161";"4.16";"112.07";"5";"2";"0";"10";"N";"0.49";"4.00";"None";"4.59";"0.08";"3";"MOL";"0";"32";"8";"2";"0";"435.2270";"-0.98";"ACID";"C24H29N5O3";"CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)[C@H](C(=O)O)C(C)C";"ACWBQPMHZXGDFX-QFIPXVFZSA-N"
"CHEMBL1200980";"ESTROPIPATE";"ESTRONE SULFATE PIPERAZINE SALT|ESTROPIPATE|HARMOGEN|NSC-758912|OGEN .625|OGEN 1.25|OGEN 2.5|OGEN 5|Ogen|Ortho-est|PIPERAZINE ESTRONE SULFATE|PIPERAZINE ESTRONE SULPHATE|SULESTREX PIPERAZINE";"Small molecule";"4.0";"436.57";"13";"16";"3.29";"80.67";"4";"1";"0";"2";"N";"0.83";"-1.75";"None";"3.83";"1.46";"1";"MOL";"0";"24";"5";"1";"0";"350.1188";"1.70";"ACID";"C22H32N2O5S";"C1CNCCN1.C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O";"HZEQBCVBILBTEP-ZFINNJDLSA-N"
"CHEMBL2356097";"METOPROLOL SUCCINATE";"H 93/26 SUCCINATE|KAPSPARGO SPRINKLE|METOPROLOL HEMISUCCINATE|METOPROLOL SUCCINATE|SELOKEN-ZOK|SELOZOK|TOPROL-XL|Toprol|Toprol XL";"Small molecule";"4.0";"652.83";"2";"3";"1.61";"50.72";"4";"2";"0";"9";"N";"0.71";"None";"9.67";"1.76";"-0.47";"1";"MOL";"0";"19";"4";"2";"0";"267.1834";"-0.38";"BASE";"C34H56N2O10";"COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1.O=C(O)CCC(=O)O";"RGHAZVBIOOEVQX-UHFFFAOYSA-N"
"CHEMBL1201048";"DROMOSTANOLONE PROPIONATE";"32379|DROMOSTANOLONE|DROMOSTANOLONE PROPIONATE|DROSTANOLONE|DROSTANOLONE PROPIONATE|Drolban|MASTERID|MASTERIL|MASTERON|NSC-12198|NSC-1298|PERMASTRIL";"Small molecule";"4.0";"360.54";"1";"1";"5.17";"43.37";"3";"0";"1";"2";"N";"0.64";"None";"None";"5.10";"5.10";"0";"MOL";"0";"26";"3";"0";"1";"360.2664";"2.03";"NEUTRAL";"C23H36O3";"CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)[C@H](C)C[C@]4(C)[C@H]3CC[C@]12C";"NOTIQUSPUUHHEH-UXOVVSIBSA-N"
"CHEMBL4297221";"HYDROMETHYLTHIONINE MESYLATE";"HYDROMETHYLTHIONINE MESYLATE|LEUCO-METHYLTHIONINIUM DIMESYLATE|LEUCOMETHYLENE BLUE BISMESYLATE|LEUCOMETHYLENE BLUE DIMESYLATE|LMTX|TRX-0237|TRX0237";"Small molecule";"3.0";"477.63";"2";"4";"4.03";"18.51";"4";"1";"0";"2";"N";"0.77";"None";"5.25";"3.84";"3.84";"2";"MOL";"0";"20";"3";"1";"0";"285.1300";"-0.73";"NEUTRAL";"C18H27N3O6S3";"CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2.CS(=O)(=O)O.CS(=O)(=O)O";"SPCMQFLNOVTUBM-UHFFFAOYSA-N"
"CHEMBL4594401";"RAFUTROMBOPAG";"HETROMBOPAG|RAFUTROMBOPAG|SHR-8735|SHR8735";"Small molecule";"3.0";"458.47";"";"";"4.42";"127.73";"7";"3";"0";"5";"N";"0.38";"3.13";"None";"5.43";"0.30";"3";"MOL";"0";"34";"9";"3";"0";"458.1590";"-1.04";"ACID";"C25H22N4O5";"CC1=NN(c2ccc3c(c2)CCCC3)C(=O)/C1=N\Nc1cccc(-c2ccc(C(=O)O)o2)c1O";"BDGGFTDRPHKXFC-QYQHSDTDSA-N"
"CHEMBL1549";"HYDROCORTISONE CYPIONATE";"Cortef|HYDROCORTISONE CIPIONATE|HYDROCORTISONE CYCLOPENTYLPROPIONATE|HYDROCORTISONE CYPIONATE|Hydrocortisone Cypionate|NSC-10721";"Small molecule";"4.0";"486.65";"53";"54";"4.30";"100.90";"6";"2";"0";"6";"N";"0.54";"12.61";"None";"4.02";"4.02";"0";"MOL";"0";"35";"6";"2";"0";"486.2981";"1.62";"NEUTRAL";"C29H42O6";"C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1";"DLVOSEUFIRPIRM-KAQKJVHQSA-N"
"CHEMBL2106123";"CALCIUM CITRATE";"CALCIMAX|CALCIUM (AS CITRATE)|CALCIUM CITRATE|CALCIUM CITRATE ANHYDROUS|CALCIUM CITRATE TETRAHYDRATE|Citracal|E-333(III)|INS NO.333(III)|INS-333(III)|TRICALCIUM CITRATE TETRAHYDRATE|TRICALCIUM DICITRATE TETRAHYDRATE";"Small molecule";"4.0";"498.43";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"497.8948";"None";"None";"C12H10Ca3O14";"O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Ca+2].[Ca+2].[Ca+2]";"FNAQSUUGMSOBHW-UHFFFAOYSA-H"
"CHEMBL4217292";"APINOCALTAMIDE";"ACT-709478|APINOCALTAMIDE";"Small molecule";"2.0";"425.41";"46";"102";"3.97";"83.60";"5";"1";"0";"6";"N";"0.65";"11.30";"1.25";"3.96";"3.96";"3";"MOL";"0";"31";"6";"1";"0";"425.1463";"-1.78";"NEUTRAL";"C22H18F3N5O";"N#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)nc1";"LSYANGLAZUZYFX-UHFFFAOYSA-N"
"CHEMBL563646";"EVATANEPAG";"CP-533,536|CP-533536|EVATANEPAG";"Small molecule";"2.0";"468.58";"12";"31";"4.23";"96.80";"5";"1";"0";"9";"N";"0.50";"3.05";"1.07";"4.04";"0.65";"3";"MOL";"0";"33";"7";"1";"0";"468.1719";"-1.58";"ACID";"C25H28N2O5S";"CC(C)(C)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cccnc2)cc1";"WOHRHWDYFNWPNG-UHFFFAOYSA-N"
"CHEMBL4297592";"AMENAMEVIR";"AMENAMEVIR|ASP-2151|ASP2151";"Small molecule";"3.0";"482.56";"1";"1";"3.15";"122.47";"7";"1";"0";"6";"N";"0.57";"12.19";"None";"2.61";"2.61";"3";"MOL";"0";"34";"9";"1";"0";"482.1624";"-1.83";"NEUTRAL";"C24H26N4O5S";"Cc1cccc(C)c1N(CC(=O)Nc1ccc(-c2ncon2)cc1)C(=O)C1CCS(=O)(=O)CC1";"MNHNIVNAFBSLLX-UHFFFAOYSA-N"
"CHEMBL3188339";"ALCURONIUM CHLORIDE";"ALCURONII CHLORIDUM|ALCURONIUM CHLORIDE|ALCURONIUM DICHLORIDE|Alloferin|DIALLYLNORTOXIFERENE DICHLORIDE|RO 4-3816|RO-4-3816|RO-43816";"Small molecule";"4.0";"737.82";"3";"6";"5.48";"46.94";"4";"2";"2";"6";"N";"0.32";"None";"1.52";"-4.27";"-4.27";"2";"MOL";"0";"50";"6";"2";"2";"666.3923";"1.20";"NEUTRAL";"C44H50Cl2N4O2";"C=CC[N@@+]12CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(CC=C)C/C7=C/CO)c7ccccc7N(/C=C(/[C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69.[Cl-].[Cl-]";"CPYGBGOXCJJJGC-GKLGUMFISA-L"
"CHEMBL928";"DANTROLENE SODIUM";"DANTAMACRIN|DANTROLEN|DANTROLENE SODIUM|DANTROLENE SODIUM HEPTAHYDRATE|DANTROLENE SODIUM HYDRATE|DANTROLENE SODIUM SALT HEMIHEPTAHYDRATE|Dantrium|F-440|NSC-758403|REVONTO|RYANODEX";"Small molecule";"4.0";"336.24";"29";"54";"1.74";"118.05";"6";"1";"0";"4";"N";"0.40";"8.23";"None";"1.26";"1.20";"2";"MOL";"0";"23";"9";"1";"0";"314.0651";"-1.25";"NEUTRAL";"C14H9N4NaO5";"O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)[N-]1.[Na+]";"KSRLIXGNPXAZHD-HAZZGOGXSA-M"
"CHEMBL519846";"RO-0622";"AZVUDINE|RO 0622|RO-0622";"Small molecule";"3.0";"286.22";"12";"69";"-0.95";"159.36";"8";"3";"0";"3";"N";"0.37";"-10.69";"None";"-1.28";"-1.39";"1";"MOL";"0";"20";"10";"4";"0";"286.0826";"0.90";"ACID";"C9H11FN6O4";"[N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@@H](F)[C@@H]1O";"KTOLOIKYVCHRJW-XZMZPDFPSA-N"
"CHEMBL442";"ERGOTAMINE";"ERGOTAMINE|Ergotamine|Ergotamine Tartrate|NSC-95090";"Small molecule";"4.0";"581.67";"121";"345";"1.99";"118.21";"6";"3";"1";"4";"N";"0.43";"9.69";"7.78";"2.60";"2.17";"3";"MOL";"0";"43";"10";"3";"1";"581.2638";"0.96";"NEUTRAL";"C33H35N5O5";"CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21";"XCGSFFUVFURLIX-VFGNJEKYSA-N"
"CHEMBL2103798";"CEDIRANIB MALEATE";"AZD-2171 MALEATE|AZD2171 MALEATE|CEDIRANIB MALEAT|CEDIRANIB MALEATE|Recentin";"Small molecule";"3.0";"566.59";"";"";"5.22";"72.50";"6";"1";"1";"8";"N";"0.37";"None";"9.14";"4.13";"2.39";"4";"MOL";"0";"33";"7";"1";"1";"450.2067";"-1.09";"BASE";"C29H31FN4O7";"COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1.O=C(O)/C=C\C(=O)O";"JRMGHBVACUJCRP-BTJKTKAUSA-N"
"CHEMBL1818442";"AMITIFADINE HYDROCHLORIDE";"AMITIFADINE HYDROCHLORIDE|DOV 21947|DOV-21,947 HYDROCHLORIDE|DOV-21947|DOV-21947 HYDROCHLORIDE|EB-1010|EB-1010 HYDROCHLORIDE";"Small molecule";"2.0";"264.58";"3";"6";"2.85";"12.03";"1";"1";"0";"1";"Y";"0.78";"None";"10.48";"2.75";"-0.10";"1";"MOL";"0";"14";"1";"1";"0";"227.0269";"0.49";"BASE";"C11H12Cl3N";"Cl.Clc1ccc([C@]23CNC[C@H]2C3)cc1Cl";"KAGBHVBIOJBGBD-NINOIYOQSA-N"
"CHEMBL4802144";"NNZ-2591";"CYCLO(-L-GLYCYL-L-2-ALLYLPROLINE)|NNZ-2591";"Small molecule";"2.0";"194.23";"";"";"0.05";"49.41";"2";"1";"0";"2";"Y";"0.63";"11.53";"None";"-0.27";"-0.27";"0";"MOL";"0";"14";"4";"1";"0";"194.1055";"0.84";"NEUTRAL";"C10H14N2O2";"C=CC[C@@]12CCCN1C(=O)CNC2=O";"WVKCGUOWPZAROG-JTQLQIEISA-N"
"CHEMBL3039519";"SAMATASVIR";"IDX-18719|IDX18719|SAMATASVIR";"Small molecule";"2.0";"885.08";"";"";"9.37";"174.64";"10";"4";"2";"11";"N";"0.10";"11.17";"5.29";"7.37";"7.37";"7";"MOL";"0";"63";"14";"4";"3";"884.3138";"-0.76";"NEUTRAL";"C47H48N8O6S2";"COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc(-c3csc4c(-c5ccc(-c6c[nH]c([C@@H]7CCCN7C(=O)[C@H](NC(=O)OC)c7ccccc7)n6)cc5)csc34)ccc2[nH]1)C(C)C";"ATOLIHZIXHZSBA-BTSKBWHGSA-N"
"CHEMBL515408";"MARIBAVIR";"1263-W-94|1263W94|BW-1263W94|GW-257406X|LIVTENCITY|MARIBAVIR";"Small molecule";"4.0";"376.24";"17";"95";"1.77";"99.77";"7";"4";"0";"4";"N";"0.65";"12.45";"6.38";"1.84";"1.80";"2";"MOL";"0";"24";"7";"4";"0";"375.0753";"0.14";"NEUTRAL";"C15H19Cl2N3O4";"CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O";"KJFBVJALEQWJBS-XUXIUFHCSA-N"
"CHEMBL4649457";"UDIFITIMOD";"BMS-986166|UDIFITIMOD";"Small molecule";"2.0";"379.54";"15";"66";"4.39";"55.48";"3";"2";"0";"6";"N";"0.78";"None";"9.96";"4.99";"2.55";"2";"MOL";"0";"28";"3";"3";"0";"379.2511";"0.71";"BASE";"C25H33NO2";"COc1ccccc1CC[C@@H]1CCc2cc([C@H]3CC[C@](N)(CO)C3)ccc2C1";"QCMHGCDOZLWPOT-FMNCTDSISA-N"
"CHEMBL4297404";"MK-0767";"MK 0767|MK-0767|MK0767";"Small molecule";"3.0";"422.36";"";"";"2.82";"93.73";"5";"2";"0";"6";"N";"0.75";"6.63";"None";"3.02";"2.22";"2";"MOL";"0";"30";"7";"2";"0";"422.1090";"-0.62";"NEUTRAL";"C20H17F3N2O5";"COc1ccc(CC2OC(=O)NC2=O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1";"ORZMUVMQJPGFOM-UHFFFAOYSA-N"
"CHEMBL1201325";"HEXOCYCLIUM";"HEXOCYCLIUM|HEXOCYCLIUM CATION|HEXOCYCLIUM ION|Hexocyclium";"Small molecule";"4.0";"317.50";"2";"3";"2.85";"23.47";"2";"1";"0";"4";"N";"0.86";"13.51";"4.95";"-0.99";"-0.99";"1";"MOL";"0";"23";"3";"1";"0";"317.2587";"-0.09";"NEUTRAL";"C20H33N2O+";"C[N+]1(C)CCN(CC(O)(c2ccccc2)C2CCCCC2)CC1";"ZRYHPQCHHOKSMD-UHFFFAOYSA-N"
"CHEMBL3301674";"IFETROBAN SODIUM";"BMS-180291-02|IFETROBAN SODIUM";"Small molecule";"2.0";"462.52";"";"";"4.12";"101.66";"5";"2";"0";"11";"N";"0.51";"4.65";"None";"3.95";"1.27";"2";"MOL";"0";"32";"7";"2";"0";"440.2311";"0.21";"ACID";"C25H31N2NaO5";"CCCCCNC(=O)c1coc([C@H]2[C@@H](Cc3ccccc3CCC(=O)[O-])[C@@H]3CC[C@H]2O3)n1.[Na+]";"WOHSQDNIXPEQAE-QBKVZTCDSA-M"
"CHEMBL3137331";"DEFACTINIB";"DEFACTINIB|PF-04554878|VS-6063";"Small molecule";"2.0";"510.50";"560";"2535";"2.40";"142.10";"9";"3";"1";"8";"N";"0.42";"12.63";"5.03";"0.75";"0.75";"3";"MOL";"0";"35";"11";"3";"2";"510.1409";"-1.45";"NEUTRAL";"C20H21F3N8O3S";"CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1";"FWLMVFUGMHIOAA-UHFFFAOYSA-N"
"CHEMBL3989914";"GLESATINIB";"GLESATINIB|MG-90265|MG-90265X|MG90265|MG90265H9|MG90265X|MG90265gly|MGCD-265|MGCD265";"Small molecule";"2.0";"619.72";"301";"315";"6.22";"97.40";"8";"3";"2";"11";"N";"0.12";"9.27";"8.28";"5.46";"4.76";"5";"MOL";"0";"43";"8";"3";"2";"619.1523";"-1.77";"NEUTRAL";"C31H27F2N5O3S2";"COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4F)c3s2)nc1";"YRCHYHRCBXNYNU-UHFFFAOYSA-N"
"CHEMBL274654";"ORANTINIB";"NSC-702827|ORANTINIB|Orantinib|SU-6668|TSU-68";"Small molecule";"3.0";"310.35";"389";"500";"3.14";"82.19";"2";"3";"0";"4";"N";"0.76";"4.18";"None";"3.06";"0.01";"2";"MOL";"0";"23";"5";"3";"0";"310.1317";"-0.07";"ACID";"C18H18N2O3";"Cc1[nH]c(/C=C2\C(=O)Nc3ccccc32)c(C)c1CCC(=O)O";"NHFDRBXTEDBWCZ-ZROIWOOFSA-N"
"CHEMBL4444976";"CCX354";"CCX-354|CCX354|CCX354-C|GSK-2941266|GSK2941266";"Small molecule";"2.0";"451.92";"2";"4";"2.83";"92.17";"7";"1";"0";"5";"N";"0.50";"11.15";"5.05";"2.16";"2.16";"4";"MOL";"0";"32";"9";"1";"0";"451.1524";"-1.89";"NEUTRAL";"C22H22ClN7O2";"COc1cc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4cccnc43)CC2)ccc1Cl";"ZIMLRKWQDLVPEK-UHFFFAOYSA-N"
"CHEMBL1719";"OLOPATADINE HYDROCHLORIDE";"ALLELOCK|ALO-4943A|ALO4943A|KW-4679|KW4679|OLOPATADINE (AS HYDROCHLORIDE)|OLOPATADINE HCL|OLOPATADINE HYDROCHLORIDE|PATADAY|PATADAY ONCE DAILY RELIEF|PATADAY TWICE DAILY RELIEF|PATANASE|PAZEO|Patanol";"Small molecule";"4.0";"373.88";"15";"19";"3.59";"49.77";"3";"1";"0";"5";"N";"0.91";"3.78";"9.76";"0.75";"0.75";"2";"MOL";"0";"25";"4";"1";"0";"337.1678";"0.05";"ZWITTERION";"C21H24ClNO3";"CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21.Cl";"HVRLZEKDTUEKQH-NOILCQHBSA-N"
"CHEMBL2028019";"CARIPRAZINE";"CARIPRAZINE|FRI-7000188|GED-129|MP-214|REAGILA|RGH-188";"Small molecule";"4.0";"427.42";"20";"111";"4.34";"38.82";"3";"1";"0";"5";"N";"0.76";"None";"7.91";"4.06";"3.43";"1";"MOL";"0";"28";"5";"1";"0";"426.1953";"-1.50";"NEUTRAL";"C21H32Cl2N4O";"CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1";"KPWSJANDNDDRMB-QAQDUYKDSA-N"
"CHEMBL1233940";"L 756423";"L 756423|L-756423";"Small molecule";"2.0";"652.84";"3";"6";"4.22";"118.28";"7";"4";"1";"11";"N";"0.19";"13.01";"7.18";"4.11";"3.89";"4";"MOL";"0";"48";"9";"4";"1";"652.3625";"-0.25";"NEUTRAL";"C39H48N4O5";"CC(C)(C)NC(=O)[C@@H]1CN(Cc2cc3ccccc3o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O";"AOMZDQMIOCTPQP-QHQMVRJISA-N"
"CHEMBL2106556";"CYCLOBARBITAL CALCIUM";"CYCLOBARBITAL CALCIUM|CYCLOBARBITAL CALCIUM SALT|PHANODORM|Phanodorn Calcium";"Small molecule";"4.0";"510.60";"";"";"1.25";"75.27";"3";"2";"0";"2";"N";"0.56";"7.14";"None";"1.47";"1.03";"0";"MOL";"0";"17";"5";"2";"0";"236.1161";"0.47";"NEUTRAL";"C24H30CaN4O6";"CCC1(C2=CCCCC2)C(=O)[N-]C(=O)NC1=O.CCC1(C2=CCCCC2)C(=O)[N-]C(=O)NC1=O.[Ca+2]";"LQOCSNZFBLPUID-UHFFFAOYSA-L"
"CHEMBL4297604";"ACEBILUSTAT";"ACEBILUSTAT|CTX-4430|EP-501";"Small molecule";"2.0";"481.55";"2";"17";"5.29";"79.04";"6";"1";"1";"8";"N";"0.37";"3.78";"8.04";"1.91";"1.84";"4";"MOL";"0";"36";"7";"1";"1";"481.2002";"-0.39";"ACID";"C29H27N3O4";"O=C(O)c1ccc(CN2C[C@@H]3C[C@H]2CN3Cc2ccc(Oc3ccc(-c4ncco4)cc3)cc2)cc1";"GERJIEKMNDGSCS-DQEYMECFSA-N"
"CHEMBL2105719";"DACOMITINIB";"DACOMITINIB|DACOMITINIB HYDRATE|DACOMITINIB MONOHYDRATE|Dacomitinib|PF-00299804|PF-00299804-03|VIZIMPRO";"Small molecule";"4.0";"487.96";"4";"4";"5.16";"79.38";"6";"2";"1";"7";"N";"0.47";"12.50";"8.55";"4.71";"3.53";"3";"MOL";"0";"33";"7";"2";"1";"469.1681";"-1.61";"BASE";"C24H27ClFN5O3";"COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1.O";"BSPLGGCPNTZPIH-IPZCTEOASA-N"
"CHEMBL2106566";"CALCIUM PHOSPHATE, TRIBASIC";"BONE ASH|BONE POWDER, PURIFIED|CALCIUM PHOSPHATE|CALCIUM PHOSPHATE, TRIBASIC|DURAPATITE|E-341(III)|FEMA NO. 3081|INS NO.341(III)|INS-341(III)|TRIBASIC CALCIUM PHOSPHATE|WIN 40350|WIN-40350";"Small molecule";"2.0";"310.17";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"309.7946";"None";"None";"Ca3O8P2";"O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2]";"QORWJWZARLRLPR-UHFFFAOYSA-H"
"CHEMBL2103811";"FOLITIXORIN CALCIUM";"ANX-510|COFACTOR|FOLITIXORIN CALCIUM";"Small molecule";"3.0";"495.51";"";"";"-0.52";"193.98";"9";"6";"1";"7";"N";"0.31";"3.24";"5.29";"-2.17";"-7.13";"2";"MOL";"0";"33";"13";"7";"2";"457.1710";"-0.06";"ACID";"C20H21CaN7O6";"Nc1nc(=O)c2c([nH]1)NCC1CN(c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)CN21.[Ca+2]";"AKUPTUNGFOADRT-ZEDZUCNESA-L"
"CHEMBL1200470";"ESOMEPRAZOLE SODIUM";"ESOMEPRAZOLE (AS SODIUM)|ESOMEPRAZOLE SODIUM|H199/18 SODIUM|NEXIUM IV|Nexium";"Small molecule";"4.0";"367.41";"1";"1";"2.90";"83.09";"5";"1";"0";"5";"N";"0.72";"9.68";"4.77";"2.43";"2.43";"3";"MOL";"0";"24";"6";"1";"0";"345.1147";"-0.69";"NEUTRAL";"C17H18N3NaO3S";"COc1ccc2[n-]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.[Na+]";"RYXPMWYHEBGTRV-JIDHJSLPSA-N"
"CHEMBL1631540";"GSK163090";"GSK-163090|GSK163090";"Small molecule";"2.0";"415.54";"31";"44";"3.44";"51.71";"4";"1";"0";"5";"N";"0.69";"None";"8.25";"3.05";"2.14";"3";"MOL";"0";"31";"6";"1";"0";"415.2372";"-1.59";"NEUTRAL";"C25H29N5O";"Cc1ccc2c(N3CCN(CCc4cccc(N5CCNC5=O)c4)CC3)cccc2n1";"ANGUXJDGJCHGOG-UHFFFAOYSA-N"
"CHEMBL2107546";"BUCINDOLOL HYDROCHLORIDE";"BUCINDOLOL HCL|BUCINDOLOL HYDROCHLORIDE|GENCARO|MJ 13,105-1|MJ-13105-1";"Small molecule";"2.0";"399.92";"";"";"3.39";"81.07";"4";"3";"0";"8";"N";"0.57";"None";"9.69";"3.49";"1.24";"3";"MOL";"0";"27";"5";"3";"0";"363.1947";"-0.71";"BASE";"C22H26ClN3O2";"CC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc1ccccc1C#N.Cl";"NCEAPFRHADKEHP-UHFFFAOYSA-N"
"CHEMBL1201127";"DARUNAVIR ETHANOLATE";"DARUNAVIR (AS ETHANOLATE)|DARUNAVIR ETHANOLATE|DARUNAVIR MONOETHANOLATE|Darunavir Ethanolate|Darunavir ethanolate|PREZISTA|REZOLSTA|TMC114 ETHANOLATE";"Small molecule";"4.0";"593.74";"2";"7";"2.38";"140.42";"8";"3";"1";"11";"N";"0.36";"13.59";"2.39";"2.82";"2.82";"2";"MOL";"0";"38";"10";"4";"1";"547.2352";"0.12";"NEUTRAL";"C29H43N3O8S";"CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1.CCO";"QWSHKNICRJHQCY-VBTXLZOXSA-N"
"CHEMBL4802152";"SENAPARIB";"IMP-4297|IMP4297|SENAPARIB";"Small molecule";"2.0";"478.46";"";"";"1.77";"104.19";"7";"1";"0";"4";"N";"0.48";"9.10";"3.20";"2.41";"2.40";"4";"MOL";"0";"35";"9";"1";"0";"478.1565";"-1.90";"NEUTRAL";"C24H20F2N6O3";"O=C(c1cc(Cn2c(=O)[nH]c(=O)c3c(F)cccc32)ccc1F)N1CCN(c2ncccn2)CC1";"VBTUJTGLLREMNW-UHFFFAOYSA-N"
"CHEMBL1689772";"OMADACYCLINE";"AMADACYCLINE|BAY 73-6944|OMADACYCLINE|PTK 0796";"Small molecule";"4.0";"556.66";"12";"71";"1.32";"176.66";"10";"6";"2";"6";"N";"0.28";"2.85";"10.49";"-2.18";"-2.25";"1";"MOL";"0";"40";"11";"7";"3";"556.2897";"0.90";"ZWITTERION";"C29H40N4O7";"CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O";"JEECQCWWSTZDCK-IQZGDKDPSA-N"
"CHEMBL620";"CLIDINIUM";"CLIDINIUM CATION|CLIDINIUM ION|Clidinium";"Small molecule";"4.0";"352.45";"2";"6";"2.70";"46.53";"3";"1";"0";"4";"N";"0.68";"11.05";"None";"-1.08";"-1.08";"2";"MOL";"0";"26";"4";"1";"0";"352.1907";"0.40";"NEUTRAL";"C22H26NO3+";"C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2";"HOOSGZJRQIVJSZ-UHFFFAOYSA-N"
"CHEMBL535607";"BX 471";"BAY-86-5047|BAY-865047|BAY86-5047|BX 471|BX-471|ZK-811752|ZK811752";"Small molecule";"2.0";"471.36";"3";"9";"3.08";"87.90";"4";"2";"0";"6";"N";"0.73";"11.92";"6.46";"2.57";"2.53";"2";"MOL";"0";"30";"7";"3";"0";"434.1521";"-2.03";"NEUTRAL";"C21H25Cl2FN4O3";"C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1NC(N)=O.Cl";"FRUCNQBAWUHKLS-PFEQFJNWSA-N"
"CHEMBL2178422";"RIMEGEPANT";"BHV-3000|BMS-927711|RIMEGEPANT|Rimegepant";"Small molecule";"4.0";"534.57";"49";"178";"4.49";"119.13";"7";"2";"1";"3";"N";"0.37";"10.70";"8.95";"2.95";"1.51";"4";"MOL";"0";"39";"9";"3";"1";"534.2191";"-0.67";"BASE";"C28H28F2N6O3";"N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F";"KRNAOFGYEFKHPB-ANJVHQHFSA-N"
"CHEMBL360328";"LORCASERIN";"LORCASERIN";"Small molecule";"4.0";"195.69";"11";"164";"2.59";"12.03";"1";"1";"0";"0";"Y";"0.67";"None";"10.12";"2.83";"0.22";"1";"MOL";"0";"13";"1";"1";"0";"195.0815";"-0.33";"BASE";"C11H14ClN";"C[C@H]1CNCCc2ccc(Cl)cc21";"XTTZERNUQAFMOF-QMMMGPOBSA-N"
"CHEMBL4300944";"VALNIVUDINE";"VALNIVUDINE";"Small molecule";"3.0";"497.59";"";"";"3.56";"129.81";"9";"2";"0";"10";"N";"0.32";"13.99";"7.48";"3.60";"3.26";"3";"MOL";"0";"36";"9";"3";"0";"497.2526";"0.64";"NEUTRAL";"C27H35N3O6";"CCCCCc1ccc(-c2cc3cn([C@H]4C[C@H](O)[C@@H](COC(=O)[C@@H](N)C(C)C)O4)c(=O)nc3o2)cc1";"FJRRWJMFUNGZBJ-RBVMOCNTSA-N"
"CHEMBL3813873";"PEXIDARTINIB";"CML-261|PEXIDARTINIB|PLX-3397|PLX3397";"Small molecule";"4.0";"417.82";"299";"378";"5.23";"66.49";"4";"2";"1";"5";"N";"0.47";"None";"6.76";"4.54";"4.45";"4";"MOL";"0";"29";"5";"2";"1";"417.0968";"-1.35";"NEUTRAL";"C20H15ClF3N5";"FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1";"JGWRKYUXBBNENE-UHFFFAOYSA-N"
"CHEMBL541388";"FASUDIL HYDROCHLORIDE";"FASUDIL HYDROCHLORIDE|Fasudil";"Small molecule";"2.0";"327.84";"16";"47";"1.22";"62.30";"4";"1";"0";"2";"N";"0.90";"None";"8.04";"0.32";"-0.40";"2";"MOL";"0";"20";"5";"1";"0";"291.1041";"-1.64";"NEUTRAL";"C14H18ClN3O2S";"Cl.O=S(=O)(c1cccc2cnccc12)N1CCCNCC1";"LFVPBERIVUNMGV-UHFFFAOYSA-N"
"CHEMBL865";"VALDECOXIB";"Bextra|NSC-759846|SC-65872|VALDECOXIB|VALDYN";"Small molecule";"4.0";"314.37";"175";"849";"2.96";"86.19";"4";"1";"0";"3";"N";"0.80";"10.06";"0.42";"2.82";"2.82";"3";"MOL";"0";"22";"5";"2";"0";"314.0725";"-1.33";"NEUTRAL";"C16H14N2O3S";"Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1";"LNPDTQAFDNKSHK-UHFFFAOYSA-N"
"CHEMBL79280";"BATABULIN";"BATABULIN|T-138067|T-67|T138067|T67|TL 057|TL-057";"Small molecule";"2.0";"371.26";"13";"21";"3.33";"55.40";"3";"1";"0";"4";"N";"0.51";"5.80";"None";"3.16";"2.29";"2";"MOL";"0";"24";"4";"1";"0";"371.0051";"-1.41";"ACID";"C13H7F6NO3S";"COc1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1F";"ROZCIVXTLACYNY-UHFFFAOYSA-N"
"CHEMBL4594403";"TAK-653";"TAK-653";"Small molecule";"2.0";"373.48";"";"";"3.11";"71.33";"5";"0";"0";"3";"N";"0.82";"None";"1.70";"2.16";"2.16";"1";"MOL";"0";"26";"6";"0";"0";"373.1460";"-0.67";"NEUTRAL";"C19H23N3O3S";"CC1=CN2CCS(=O)(=O)N=C2C(c2ccc(OC3CCCCC3)cc2)=N1";"PXJBHEHFVQVDDS-UHFFFAOYSA-N"
"CHEMBL4204869";"ELENBECESTAT";"E-2609|E2609|ELENBECESTAT";"Small molecule";"3.0";"437.45";"3";"11";"3.10";"102.49";"7";"2";"0";"4";"N";"0.76";"13.48";"7.47";"2.05";"1.72";"2";"MOL";"0";"30";"7";"3";"0";"437.1133";"-0.94";"NEUTRAL";"C19H18F3N5O2S";"C[C@H]1OC[C@]2(c3cc(NC(=O)c4cnc(C(F)F)cn4)ccc3F)N=C(N)SC[C@H]12";"AACUJFVOHGRMTR-DPXNYUHVSA-N"
"CHEMBL1201096";"KRYPTON KR 81M";"81MKR|KRYPTON (81M KR)|KRYPTON (81MKR)|KRYPTON (81MKR) GAS|KRYPTON KR 81M|KRYPTON KR-81M|KRYPTON, ISOTOPE OF MASS 81|KRYPTON, KR-81M|KRYPTON-81M|Krypton Kr 81 m Gas Generator|MPI KRYPTON 81M GENERATOR";"Small molecule";"4.0";"80.92";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"83.9115";"None";"None";"Kr";"[81Kr]";"DNNSSWSSYDEUBZ-OIOBTWANSA-N"
"CHEMBL1738990";"LEVOPROPOXYPHENE";"(-)-PROPOXYPHENE|L-PROPOXYPHENE|LEVOPROPOXYPHENE|PROPOXYPHENE, (-)-|PROPOXYPHENE, L-";"Small molecule";"4.0";"339.48";"";"";"4.28";"29.54";"3";"0";"0";"8";"N";"0.67";"None";"9.52";"4.90";"2.80";"2";"MOL";"0";"25";"3";"0";"0";"339.2198";"-0.24";"BASE";"C22H29NO2";"CCC(=O)O[C@@](Cc1ccccc1)(c1ccccc1)[C@@H](C)CN(C)C";"XLMALTXPSGQGBX-PGRDOPGGSA-N"
"CHEMBL645";"BISOPROLOL";"BISOPROLOL|Bisoprolol|CL 297,939|CL-297939|EMD 33 512|EMD-33-512|Zebeta|Ziac";"Small molecule";"4.0";"325.45";"37";"146";"2.37";"59.95";"5";"2";"0";"12";"N";"0.58";"None";"9.67";"2.20";"-0.03";"1";"MOL";"0";"23";"5";"2";"0";"325.2253";"-0.86";"BASE";"C18H31NO4";"CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1";"VHYCDWMUTMEGQY-UHFFFAOYSA-N"
"CHEMBL46917";"CARBARIL";"CARBARIL|CARBARYL|CARYLDERM|CLINICIDE|Carbaril|DERBAC|DERBAC-C|ENT-23969|NSC-27311|SULEO-C";"Small molecule";"4.0";"201.22";"47";"130";"2.56";"38.33";"2";"1";"0";"1";"Y";"0.77";"None";"None";"2.46";"2.46";"2";"MOL";"0";"15";"3";"1";"0";"201.0790";"-0.32";"NEUTRAL";"C12H11NO2";"CNC(=O)Oc1cccc2ccccc12";"CVXBEEMKQHEXEN-UHFFFAOYSA-N"
"CHEMBL454446";"CEFDITOREN PIVOXIL";"CDTR-PI|CEFDITOREN PIVALOYLOXYMETHYL ESTER|CEFDITOREN PIVOXIL|Cefditoren|Cefditoren pivoxil|ME-1207|ME1207|Meiact|NSC-759098|SPECTRACEF";"Small molecule";"4.0";"620.74";"26";"251";"2.30";"175.40";"14";"2";"2";"9";"N";"0.14";"10.82";"3.40";"2.82";"2.82";"2";"MOL";"0";"41";"13";"3";"2";"620.1182";"-0.21";"NEUTRAL";"C25H28N6O7S3";"CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1";"AFZFFLVORLEPPO-UVYJNCLZSA-N"
"CHEMBL105060";"DNK333";"DNK333";"Small molecule";"2.0";"624.41";"6";"22";"6.06";"78.51";"3";"2";"2";"7";"N";"0.29";"10.80";"None";"5.84";"5.84";"2";"MOL";"0";"41";"6";"2";"2";"623.1177";"-0.59";"NEUTRAL";"C27H25Cl2F6N3O3";"CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](/C=C/C(=O)N[C@@H]1CCCCNC1=O)Cc1ccc(Cl)c(Cl)c1";"BHCJHYIMNHXLOM-WVDRJWPYSA-N"
"CHEMBL1201798";"SEVELAMER";"RENAGEL|RENVELA|SEVELAMER|SEVELAMER ANHYDROUS";"Small molecule";"4.0";"149.62";"4";"20";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"149.0607";"None";"None";"C6H12ClNO";"C=CCN.ClCC1CO1";"ZNSIZMQNQCNRBW-UHFFFAOYSA-N"
"CHEMBL211456";"EPHEDRINE";"(-)-EPHEDRINE|EPHEDRINE|EPHEDRINE, ANHYDROUS|EPHEDRINUM, ANHYDROUS|Ephedrine|L-EPHEDRINE|NSC-170951|NSC-8971|XENADRINE";"Small molecule";"4.0";"165.24";"15";"47";"1.33";"32.26";"2";"2";"0";"3";"Y";"0.71";"13.89";"9.52";"1.32";"-0.78";"1";"MOL";"0";"12";"2";"2";"0";"165.1154";"0.43";"BASE";"C10H15NO";"CN[C@@H](C)[C@H](O)c1ccccc1";"KWGRBVOPPLSCSI-WPRPVWTQSA-N"
"CHEMBL444633";"RIFABUTIN";"ANSAMYCIN|LM 427|LM-427|MYCOBUTIN|Mycobutin|RIFABUTIN";"Small molecule";"4.0";"847.02";"135";"1098";"4.62";"205.55";"14";"5";"2";"4";"N";"0.26";"6.88";"7.87";"3.88";"3.94";"1";"MOL";"0";"61";"15";"5";"2";"846.4415";"1.73";"NEUTRAL";"C46H62N4O11";"CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O";"ATEBXHFBFRCZMA-VXTBVIBXSA-N"
"CHEMBL3787344";"NAZARTINIB";"EGF-816|EGF816|NAZARTINIB|NVP-EGF816-NX";"Small molecule";"2.0";"495.03";"12";"58";"4.32";"83.36";"6";"1";"0";"6";"N";"0.52";"13.62";"8.81";"3.50";"2.08";"3";"MOL";"0";"35";"8";"1";"0";"494.2197";"-1.15";"BASE";"C26H31ClN6O2";"Cc1cc(C(=O)Nc2nc3cccc(Cl)c3n2[C@@H]2CCCCN(C(=O)/C=C/CN(C)C)C2)ccn1";"IOMMMLWIABWRKL-WUTDNEBXSA-N"
"CHEMBL2110686";"GEMCABENE";"GEMCABENE";"Small molecule";"2.0";"302.41";"";"";"3.57";"83.83";"3";"2";"0";"12";"N";"0.54";"4.38";"None";"4.11";"-1.20";"0";"MOL";"0";"21";"5";"2";"0";"302.2093";"0.23";"ACID";"C16H30O5";"CC(C)(CCCCOCCCCC(C)(C)C(=O)O)C(=O)O";"SDMBRCRVFFHJKR-UHFFFAOYSA-N"
"CHEMBL489095";"CAMICINAL";"CAMICINAL|GSK-962040|GSK-962040B|GSK962040|GSK962040B|camicinal";"Small molecule";"3.0";"424.56";"18";"32";"3.27";"47.61";"4";"2";"0";"6";"N";"0.75";"None";"9.35";"2.50";"0.57";"2";"MOL";"0";"31";"5";"2";"0";"424.2638";"-1.44";"BASE";"C25H33FN4O";"C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2)CCN1";"RZKDEGZIFSJVNA-IBGZPJMESA-N"
"CHEMBL4297269";"OSUGACESTAT";"AL-101|AL101|BM-0018|BM0018|BMS 906024|BMS-906024|OSUGACESTAT";"Small molecule";"2.0";"556.51";"";"";"4.35";"104.86";"4";"2";"1";"9";"N";"0.45";"10.04";"0.10";"4.16";"4.16";"2";"MOL";"0";"39";"7";"3";"1";"556.1909";"-0.19";"NEUTRAL";"C26H26F6N4O3";"CN1C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(N)=O)N=C(c2ccccc2)c2ccccc21";"AYOUDDAETNMCBW-GSHUGGBRSA-N"
"CHEMBL43";"AMSACRINE";"ACRIDINYLANISIDIDE|AMEKRIN|AMSACRINE|AMSIDIL|AMSIDINE|Amsidyl|CI-880|LAMASINE|M-AMSA|NCI-249992|NSC-156303|NSC-249992|SN-11841|SN-21429";"Small molecule";"4.0";"393.47";"177";"725";"4.51";"80.32";"5";"2";"0";"5";"N";"0.49";"10.82";"8.44";"3.16";"2.16";"4";"MOL";"0";"28";"6";"2";"0";"393.1147";"-1.11";"NEUTRAL";"C21H19N3O3S";"COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12";"XCPGHVQEEXUHNC-UHFFFAOYSA-N"
"CHEMBL2079588";"TELATINIB";"BAY 57-9352|BAY-57-9352|BAY-579352|TELATINIB|Telatinib";"Small molecule";"2.0";"409.83";"288";"318";"3.95";"102.17";"7";"2";"0";"6";"N";"0.50";"None";"2.05";"2.98";"2.98";"4";"MOL";"0";"29";"8";"2";"0";"409.0942";"-0.96";"NEUTRAL";"C20H16ClN5O3";"CNC(=O)c1cc(COc2nnc(Nc3ccc(Cl)cc3)c3ccoc23)ccn1";"QFCXANHHBCGMAS-UHFFFAOYSA-N"
"CHEMBL2110774";"CHLORPHENOXAMINE";"CHLORPHENOXAMINE";"Small molecule";"4.0";"303.83";"3";"7";"4.18";"12.47";"2";"0";"0";"6";"N";"0.79";"None";"8.87";"4.40";"2.92";"2";"MOL";"0";"21";"2";"0";"0";"303.1390";"-0.71";"BASE";"C18H22ClNO";"CN(C)CCOC(C)(c1ccccc1)c1ccc(Cl)cc1";"KKHPNPMTPORSQE-UHFFFAOYSA-N"
"CHEMBL1201232";"ISOPROPAMIDE";"ISOPROPAMIDE|ISOPROPAMIDE CATION|ISOPROPAMIDE ION|Isopropamide";"Small molecule";"4.0";"353.53";"15";"42";"4.11";"43.09";"1";"1";"0";"8";"N";"0.71";"None";"None";"0.14";"0.14";"2";"MOL";"0";"26";"3";"2";"0";"353.2587";"0.14";"NEUTRAL";"C23H33N2O+";"CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C";"JTPUMZTWMWIVPA-UHFFFAOYSA-O"
"CHEMBL1200686";"PIMECROLIMUS";"(-)-PIMECROLIMUS|Elidel|PIMECROLIMUS|SDZ ASM 981|SDZ ASM-981|SDZ-ASM 981|SDZ-ASM-981";"Small molecule";"4.0";"810.47";"8";"22";"5.72";"158.13";"11";"2";"3";"6";"N";"0.15";"9.96";"None";"6.81";"6.81";"0";"MOL";"0";"56";"12";"2";"3";"809.4481";"1.33";"NEUTRAL";"C43H68ClNO11";"CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC";"KASDHRXLYQOAKZ-XDSKOBMDSA-N"
"CHEMBL406050";"PX-12";"PX-12";"Small molecule";"2.0";"188.32";"20";"48";"2.95";"28.68";"3";"1";"0";"4";"N";"0.74";"10.93";"4.81";"2.77";"2.77";"1";"MOL";"0";"11";"2";"1";"0";"188.0442";"-0.60";"NEUTRAL";"C7H12N2S2";"CCC(C)SSc1ncc[nH]1";"BPBPYQWMFCTCNG-UHFFFAOYSA-N"
"CHEMBL1282";"IMIQUIMOD";"Aldara|IMIQUIMOD|NSC-369100|NSC-759651|R-837|S-26308|S26308|TMX-101|ZYCLARA";"Small molecule";"4.0";"240.31";"134";"605";"2.82";"56.73";"4";"1";"0";"2";"N";"0.75";"None";"5.01";"2.65";"2.65";"3";"MOL";"0";"18";"4";"2";"0";"240.1375";"-0.84";"NEUTRAL";"C14H16N4";"CC(C)Cn1cnc2c(N)nc3ccccc3c21";"DOUYETYNHWVLEO-UHFFFAOYSA-N"
"CHEMBL601719";"CRIZOTINIB";"CRIZOTINIB|NSC-756645|PF-02341066|PF-2341066|XALKORI";"Small molecule";"4.0";"450.35";"1141";"2292";"5.04";"77.99";"6";"2";"1";"5";"N";"0.53";"None";"10.12";"3.57";"0.95";"3";"MOL";"0";"30";"6";"3";"1";"449.1185";"-0.99";"BASE";"C21H22Cl2FN5O";"C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl";"KTEIFNKAUNYNJU-GFCCVEGCSA-N"
"CHEMBL3833312";"METHENAMINE MANDELATE";"HEXAMETHYLENAMINE MANDELATE|HEXAMINE MANDELATE|HEXYDALINE|METHENAMINE MANDELATE|Mandelamine";"Small molecule";"4.0";"292.34";"";"";"-1.02";"12.96";"4";"0";"0";"0";"N";"0.43";"None";"5.88";"0.39";"0.38";"0";"MOL";"0";"10";"4";"0";"0";"140.1062";"-0.08";"NEUTRAL";"C14H20N4O3";"C1N2CN3CN1CN(C2)C3.O=C(O)C(O)c1ccccc1";"UXNFIJPHRQEWRQ-UHFFFAOYSA-N"
"CHEMBL224436";"JOSAMYCIN";"EN-141|IOSALIDE|JOMYBEL|JOSAMINA|JOSAMYCIN|JOSAMYCIN PROPIONATE|KITASAMYCIN A3|LEUCOMYCIN A3|TURIMYCIN A5";"Small molecule";"3.0";"828.01";"24";"115";"3.01";"206.05";"16";"3";"2";"12";"N";"0.15";"12.71";"7.90";"3.22";"2.60";"0";"MOL";"0";"58";"16";"3";"2";"827.4667";"2.14";"NEUTRAL";"C42H69NO15";"CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O";"XJSFLOJWULLJQS-NGVXBBESSA-N"
"CHEMBL31422";"MALTOL";"2-METHYLPYROMECONIC ACID|E-636|E636|FEMA NO. 2656|INS NO.636|INS-636|LARIXIC ACID|MALTOL|NSC-2829|NSC-404458|PALATONE|VELTOL";"Small molecule";"3.0";"126.11";"87";"99";"0.65";"50.44";"3";"1";"0";"0";"Y";"0.55";"9.45";"None";"0.55";"0.54";"1";"MOL";"0";"9";"3";"1";"0";"126.0317";"0.92";"NEUTRAL";"C6H6O3";"Cc1occc(=O)c1O";"XPCTZQVDEJYUGT-UHFFFAOYSA-N"
"CHEMBL1747";"TOBRAMYCIN";"47663|Aktob|BETHKIS|BRAMITOB|KITABIS PAK|NEBCIN|NEBRAMYCIN FACTOR 6|NEBRAMYCIN VI|NEBRIS|NSC-180514|Nebcin|Nebicin|Nebramycin|Obramycin|TOBI PODHALER|TOBRALEX|TOBRAMYCIN|TOBRAVISC|TYMBRINEB|Tobi|Tobradex|Tobradex ST|Tobrex|VANTOBRA";"Small molecule";"4.0";"467.52";"216";"2508";"-6.30";"268.17";"14";"10";"2";"6";"N";"0.17";"12.53";"9.54";"-6.48";"-13.16";"0";"MOL";"0";"32";"14";"15";"2";"467.2591";"1.43";"BASE";"C18H37N5O9";"NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O";"NLVFBUXFDBBNBW-PBSUHMDJSA-N"
"CHEMBL1336";"SORAFENIB";"BAY 43-9006|BAY-43-9006|Nexavar|SORAFENIB|Sorafenib";"Small molecule";"4.0";"464.83";"1252";"5277";"5.55";"92.35";"4";"3";"1";"5";"N";"0.46";"11.55";"3.03";"4.34";"4.34";"3";"MOL";"0";"32";"7";"3";"1";"464.0863";"-1.46";"NEUTRAL";"C21H16ClF3N4O3";"CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1";"MLDQJTXFUGDVEO-UHFFFAOYSA-N"
"CHEMBL2111092";"EPRODISATE";"EPRODISATE";"Small molecule";"3.0";"204.22";"2";"3";"-0.85";"108.74";"4";"2";"0";"4";"N";"0.58";"-1.97";"None";"-1.73";"-6.48";"0";"MOL";"0";"11";"6";"2";"0";"203.9762";"0.06";"ACID";"C3H8O6S2";"O=S(=O)(O)CCCS(=O)(=O)O";"MGNVWUDMMXZUDI-UHFFFAOYSA-N"
"CHEMBL1200779";"TROVAFLOXACIN MESYLATE";"CP-99,219-27|CP-99219-27|TROVAFLOXACIN MESILATE|TROVAFLOXACIN MESYLATE|TROVAFLOXACIN METHANESULFONATE|Trovafloxacin sulfate|Trovan";"Small molecule";"4.0";"512.47";"4";"18";"1.89";"101.45";"6";"2";"0";"3";"N";"0.68";"5.22";"9.44";"0.14";"0.14";"3";"MOL";"0";"30";"7";"3";"0";"416.1096";"-0.78";"ZWITTERION";"C21H19F3N4O6S";"CS(=O)(=O)O.N[C@@H]1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12";"DYNZICQDCVYXFW-AHZSKCOESA-N"
"CHEMBL350221";"OXITRIPTAN";"5-HYDROXY-L-TRYPTOPHAN|5-HYDROXYTRYPTOPHAN|5-HYDROXYTRYPTOPHAN L-FORM|5-HYDROXYTRYPTOPHAN, DL-|CINCOFARM|DL-5-HTP|DL-5-HYDROXYTRYPTOPHAN|DL-HYDROXYTRYPTOPHAN|DL-OXITRIPTAN|HYDROXYTRYPTOPHAN|L-5-HTP|L-5-HYDROXYTRYPTOPHAN|LEVOTHYM|LEVOTININE|LEVOTONINE|NSC-92523|OXITRIPTAN|OXYFAN|PRETONINE|QUIETIM|SEROTONYL|TELESOL|TRIPTENE|TRYPTOPHAN, 5-HYDROXY-, DL";"Small molecule";"4.0";"220.23";"53";"103";"0.83";"99.34";"3";"4";"0";"3";"N";"0.62";"2.15";"9.18";"-1.39";"-1.40";"2";"MOL";"0";"16";"5";"5";"0";"220.0848";"0.79";"ZWITTERION";"C11H12N2O3";"N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O";"LDCYZAJDBXYCGN-VIFPVBQESA-N"
"CHEMBL422";"TRIFLUOPERAZINE";"AMYLOZINE|APO-TRIFLUOPERAZINE|FLURAZINE|NSC-17474|NSC-46061|RP-7623|STELAZINE|STELAZINE FTE|TRIFLUOPERAZINE|Trifluoperazine";"Small molecule";"4.0";"407.51";"230";"710";"4.95";"9.72";"4";"0";"0";"4";"N";"0.71";"None";"7.99";"4.66";"3.97";"2";"MOL";"0";"28";"3";"0";"0";"407.1643";"-1.51";"NEUTRAL";"C21H24F3N3S";"CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1";"ZEWQUBUPAILYHI-UHFFFAOYSA-N"
"CHEMBL932";"DIPYRIDAMOLE";"ATTIA|B01AC07|CEREBROVASE 100|CEREBROVASE 25|DIPYRIDAMOLE|IV PERSANTINE|MODAPLATE|NSC-515776|OFCRAM PR|PERSANTIN|PERSANTIN RET|PYRIDANTIN|Persantine|RA-8|VASYROL";"Small molecule";"4.0";"504.64";"284";"995";"-0.02";"145.44";"12";"4";"2";"12";"N";"0.31";"None";"3.54";"1.81";"1.81";"2";"MOL";"0";"36";"12";"4";"2";"504.3173";"-0.52";"NEUTRAL";"C24H40N8O4";"OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1";"IZEKFCXSFNUWAM-UHFFFAOYSA-N"
"CHEMBL8145";"DAIDZEIN";"4',7-DIHYDROXYISOFLAVONE|DAIDZEIN";"Small molecule";"2.0";"254.24";"145";"407";"2.87";"70.67";"4";"2";"0";"1";"N";"0.70";"6.48";"None";"2.73";"1.77";"3";"MOL";"0";"19";"4";"2";"0";"254.0579";"0.83";"ACID";"C15H10O4";"O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12";"ZQSIJRDFPHDXIC-UHFFFAOYSA-N"
"CHEMBL37744";"ZIMELDINE";"CIS-ZIMELIDINE|Normud|ZIMELDINE|ZIMELIDINE|Zelmid";"Small molecule";"4.0";"317.23";"23";"59";"3.84";"16.13";"2";"0";"0";"4";"N";"0.85";"None";"8.62";"3.51";"2.27";"2";"MOL";"0";"19";"2";"0";"0";"316.0575";"-0.70";"BASE";"C16H17BrN2";"CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1";"OYPPVKRFBIWMSX-SXGWCWSVSA-N"
"CHEMBL1322218";"PROCATEROL HYDROCHLORIDE";"CI-888|PROCATEROL HYDROCHLORIDE|Pro-Air";"Small molecule";"3.0";"326.82";"20";"23";"2.04";"85.35";"4";"4";"0";"5";"N";"0.68";"8.52";"9.88";"0.88";"-0.08";"2";"MOL";"0";"21";"5";"4";"0";"290.1630";"0.50";"BASE";"C16H23ClN2O3";"CCC(NC(C)C)C(O)c1ccc(O)c2[nH]c(=O)ccc12.Cl";"AEQDBKHAAWUCMT-UHFFFAOYSA-N"
"CHEMBL1200743";"IOXAGLATE SODIUM";"IOXAGLATE SODIUM|SODIUM IOXAGLATE";"Small molecule";"4.0";"1290.87";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1268.5659";"None";"None";"C24H20I6N5NaO8";"CNC(=O)c1c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)[O-])c(I)c(C(=O)NCCO)c2I)c(I)c(N(C)C(C)=O)c1I.[Na+]";"MBVDCEVFLAONHO-UHFFFAOYSA-M"
"CHEMBL9509";"SILIBININ";"LEGALON|SILIBIN|SILIBININ|SILIBININ A-SILIBININ B MIXT.|SILLIVER|SILYBIN|SILYBINE|SILYMARIN";"Small molecule";"3.0";"482.44";"65";"286";"2.36";"155.14";"10";"5";"0";"4";"N";"0.37";"7.75";"None";"2.63";"2.47";"3";"MOL";"0";"35";"10";"5";"0";"482.1213";"1.96";"NEUTRAL";"C25H22O10";"COc1cc(C2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3OC2CO)ccc1O";"SEBFKMXJBCUCAI-DBMPWETRSA-N"
"CHEMBL1697856";"BUCETIN";"3-HYDROXY-4-BUTYROPHENETIDIDE|3-HYDROXY-P-BUTYROPHENETIDIDE|BETADID|BUCETIN|NSC-320045|NSC-759243";"Small molecule";"4.0";"223.27";"4";"1390";"1.79";"58.56";"3";"2";"0";"5";"N";"0.80";"None";"None";"1.25";"1.25";"1";"MOL";"0";"16";"4";"2";"0";"223.1208";"-0.93";"NEUTRAL";"C12H17NO3";"CCOc1ccc(NC(=O)CC(C)O)cc1";"LIAWQASKBFCRNR-UHFFFAOYSA-N"
"CHEMBL637";"VENLAFAXINE";"ALVENTA XL|AMPHERO XL|BONILUX XL|DEPEFEX XL|EFECTIN|EFEXOR|EFEXOR XL|Effexor|FORAVEN XL|KANGHONG|MENTAVEN XL|NSC-758676|POLITID XL|RANFAXINE XL|RODOMEL XL|SUNVENIZ XL|TARDCAPS XL|TIFAXIN XL|TONPULAR XL|TREVILOR|TRIXAT XL|VAXALIN XL|VELAFAX|VENAXX XL|VENLABLUE XL|VENLADEX XL|VENLAFAXINE|VENLALIC XL|VENLANEO XL|VENLOR|VENSIR XL|VEXARIN XL|VIEPAX|VIEPAX XL|Venlafaxine|WINFEX XL";"Small molecule";"4.0";"277.41";"142";"973";"3.04";"32.70";"3";"1";"0";"5";"N";"0.90";"None";"8.91";"2.74";"1.22";"1";"MOL";"0";"20";"3";"1";"0";"277.2042";"0.13";"BASE";"C17H27NO2";"COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1";"PNVNVHUZROJLTJ-UHFFFAOYSA-N"
"CHEMBL134713";"GTS-21";"3-(2,4-Dimethoxybenzylidene)Anabaseine|DIMETHOXYBENZYLIDENE ANABASEINE|DMXB-A|GTS-21";"Small molecule";"2.0";"308.38";"14";"55";"3.77";"43.71";"4";"0";"0";"4";"N";"0.86";"None";"4.46";"2.96";"2.96";"2";"MOL";"0";"23";"4";"0";"0";"308.1525";"-0.50";"NEUTRAL";"C19H20N2O2";"COc1ccc(/C=C2\CCCN=C2c2cccnc2)c(OC)c1";"RPYWXZCFYPVCNQ-RVDMUPIBSA-N"
"CHEMBL617";"CEPHALOTHIN";"CEFALOTIN|Cephalothin|Seffin";"Small molecule";"4.0";"396.45";"157";"2693";"0.59";"113.01";"7";"2";"0";"6";"N";"0.53";"3.43";"None";"0.02";"-3.38";"1";"MOL";"0";"26";"8";"2";"0";"396.0450";"-0.37";"ACID";"C16H16N2O6S2";"CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1";"XIURVHNZVLADCM-IUODEOHRSA-N"
"CHEMBL2110557";"RUBIDIUM CHLORIDE";"";"Small molecule";"4.0";"120.92";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"119.8806";"None";"None";"ClRb";"[Cl-].[Rb+]";"FGDZQCVHDSGLHJ-UHFFFAOYSA-M"
"CHEMBL1731";"MEZLOCILLIN";"BAY-F-1353|BAYPEN|MEZLOCILLIN|Mezlocillin|Multocillin";"Small molecule";"4.0";"539.59";"11";"74";"-0.23";"173.50";"8";"3";"1";"6";"N";"0.41";"3.49";"None";"-0.84";"-4.22";"1";"MOL";"0";"36";"13";"3";"2";"539.1145";"-0.19";"ACID";"C21H25N5O8S2";"CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O";"YPBATNHYBCGSSN-VWPFQQQWSA-N"
"CHEMBL1113";"AMOXAPINE";"AMOXAPINE|ASENDIS|Asendin|CL 67,772|CL 67772|CL-67,772|CL-67772|DEFANYL|NSC-759559";"Small molecule";"4.0";"313.79";"176";"944";"3.43";"36.86";"4";"1";"0";"0";"N";"0.81";"None";"8.83";"3.08";"1.64";"2";"MOL";"0";"22";"4";"1";"0";"313.0982";"-0.58";"BASE";"C17H16ClN3O";"Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2";"QWGDMFLQWFTERH-UHFFFAOYSA-N"
"CHEMBL1020";"TOLMETIN";"MCN-2559|TOLMETIN|Tolectin|Tolmetin";"Small molecule";"4.0";"257.29";"121";"349";"2.19";"59.30";"3";"1";"0";"4";"N";"0.85";"3.93";"None";"2.73";"-0.47";"2";"MOL";"0";"19";"4";"1";"0";"257.1052";"-0.60";"ACID";"C15H15NO3";"Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1";"UPSPUYADGBWSHF-UHFFFAOYSA-N"
"CHEMBL1187011";"DOMIPHEN";"DOMIPHEN|DOMIPHEN CATION|DOMIPHEN ION|PHENODODECINIUM";"Small molecule";"4.0";"334.57";"1";"2";"6.06";"9.23";"1";"0";"1";"15";"N";"0.28";"None";"None";"2.55";"2.55";"1";"MOL";"0";"24";"2";"0";"1";"334.3104";"-0.04";"NEUTRAL";"C22H40NO+";"CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1";"YXUPZGKORWTXID-UHFFFAOYSA-N"
"CHEMBL502135";"XYLOSE";"FEMA NO. 3606|NSC-122762|XYLOSE|Xylo-Pfan";"Small molecule";"4.0";"150.13";"11";"32";"-2.58";"90.15";"5";"4";"0";"0";"N";"0.30";"11.31";"None";"-2.30";"-2.30";"0";"MOL";"0";"10";"5";"4";"0";"150.0528";"2.51";"NEUTRAL";"C5H10O5";"OC1OC[C@@H](O)[C@H](O)[C@H]1O";"SRBFZHDQGSBBOR-IOVATXLUSA-N"
"CHEMBL3989555";"MECLIZINE HYDROCHLORIDE";"AGYRAX|ANCOLAN|ANCOLOXIN|ANHYDROUS MECLOZINE HYDROCHLORIDE|Antivert|BONAMINE|MECLIZINE DIHYDROCHLORIDE MONOHYDRATE|MECLIZINE HCL|MECLIZINE HYDROCHLORIDE|MECLIZINE HYDROCHLORIDE ANHYDROUS|MECLIZINE MONOHYDROCHLORIDE|MECLOZINE DIHYDROCHLORIDE|MECLOZINE HYDROCHLORIDE|MECLOZINE HYDROCHLORIDE MONOHYDRATE|MECLOZINE MONOHYDROCHLORIDE|NSC-28728|NSC-757094|POSTAFEN|SEA-LEGS|TRAVELEEZE|UCB-5062";"Small molecule";"4.0";"481.90";"";"";"5.56";"6.48";"2";"0";"1";"5";"N";"0.56";"None";"7.71";"6.39";"5.91";"3";"MOL";"0";"28";"2";"0";"1";"390.1863";"-1.46";"NEUTRAL";"C25H31Cl3N2O";"Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1.Cl.Cl.O";"KDLHYOMCWBWLMM-UHFFFAOYSA-N"
"CHEMBL87992";"ESLICARBAZEPINE ACETATE";"APTIOM|BIA 2-093|BIA-2-093|BIA-2093|ESLICARBAZEPINE ACETATE|Erelib|Pazzul|SEP - 0002093|SEP-0002093|Stedesa|ZEBINIX";"Small molecule";"4.0";"296.33";"11";"25";"3.06";"72.63";"3";"1";"0";"1";"N";"0.82";"None";"None";"2.17";"2.17";"2";"MOL";"0";"22";"5";"2";"0";"296.1161";"0.38";"NEUTRAL";"C17H16N2O3";"CC(=O)O[C@H]1Cc2ccccc2N(C(N)=O)c2ccccc21";"QIALRBLEEWJACW-INIZCTEOSA-N"
"CHEMBL340978";"BENOXAPROFEN";"BENOXAPROFEN|COMPD 90459|COMPOUND 90459|COXIGON|NSC-299582|OPREN|Oraflex";"Small molecule";"4.0";"301.73";"116";"473";"4.34";"63.33";"3";"1";"0";"3";"N";"0.78";"4.66";"0.09";"4.13";"1.45";"3";"MOL";"0";"21";"4";"1";"0";"301.0506";"-1.02";"ACID";"C16H12ClNO3";"CC(C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1";"MITFXPHMIHQXPI-UHFFFAOYSA-N"
"CHEMBL1201051";"CIMETIDINE HYDROCHLORIDE";"CIMETIDINE HCL|CIMETIDINE HYDROCHLORIDE|Tagamet";"Small molecule";"4.0";"288.81";"";"";"0.60";"88.89";"4";"3";"0";"5";"N";"0.23";"13.38";"6.91";"-0.11";"-0.22";"1";"MOL";"0";"17";"6";"3";"0";"252.1157";"-1.18";"NEUTRAL";"C10H17ClN6S";"CN/C(=N\CCSCc1nc[nH]c1C)NC#N.Cl";"QJHCNBWLPSXHBL-UHFFFAOYSA-N"
"CHEMBL1123";"DICYCLOMINE";"Bentyl|DICYCLOMINE|DICYCLOVERINE|DICYMINE|Dicyclomine|KOLANTYL";"Small molecule";"4.0";"309.49";"130";"634";"4.40";"29.54";"3";"0";"0";"7";"N";"0.65";"None";"8.96";"4.93";"3.36";"0";"MOL";"0";"22";"3";"0";"0";"309.2668";"0.23";"BASE";"C19H35NO2";"CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1";"CURUTKGFNZGFSE-UHFFFAOYSA-N"
"CHEMBL1201102";"TRIFLUPROMAZINE HYDROCHLORIDE";"MC-4703|NSC-14959|NSC-17473|TRIFLUPROMAZINE HCL|TRIFLUPROMAZINE HYDROCHLORIDE|Vesprin";"Small molecule";"4.0";"388.89";"106";"215";"5.26";"6.48";"3";"0";"1";"4";"N";"0.74";"None";"9.20";"4.81";"3.01";"2";"MOL";"0";"24";"2";"0";"1";"352.1221";"-1.52";"BASE";"C18H20ClF3N2S";"CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21.Cl";"FTNWXGFYRHWUKG-UHFFFAOYSA-N"
"CHEMBL4297620";"SOLRIAMFETOL";"ADX-N-05|JZP-110|R-228060|SKL-N-05|SOLRIAMFETOL|YKP-10A";"Small molecule";"4.0";"194.23";"1";"1";"0.65";"78.34";"3";"2";"0";"4";"N";"0.74";"None";"9.08";"0.86";"-0.80";"1";"MOL";"0";"14";"4";"4";"0";"194.1055";"0.25";"BASE";"C10H14N2O2";"NC(=O)OC[C@H](N)Cc1ccccc1";"UCTRAOBQFUDCSR-SECBINFHSA-N"
"CHEMBL456341";"LENABASUM";"AJULEMIC ACID|Ajulemic Acid|CPL-7075|CPL7075|CT-3|HU-239|IP-751|JBT-101|LENABASUM|RESUNAB";"Small molecule";"3.0";"400.56";"13";"34";"6.32";"66.76";"3";"2";"1";"7";"N";"0.53";"3.88";"None";"6.61";"3.39";"1";"MOL";"0";"29";"4";"2";"1";"400.2614";"1.63";"ACID";"C25H36O4";"CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C(=O)O)C[C@@H]21";"YCHYFHOSGQABSW-RTBURBONSA-N"
"CHEMBL3989568";"OXYTETRACYCLINE CALCIUM";"CALCIUM DIOXYTETRACYCLINE|OXYTETRACYCLINE CALCIUM|OXYTETRACYCLINE HEMICALCIUM|Terramycin";"Small molecule";"4.0";"958.94";"";"";"-1.24";"201.85";"10";"7";"1";"2";"N";"0.26";"2.84";"7.38";"-4.50";"-4.82";"1";"MOL";"0";"33";"11";"8";"2";"460.1482";"1.83";"ACID";"C44H46CaN4O18";"CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.[Ca+2]";"KIPLYOUQVMMOHB-MXWBXKMOSA-L"
"CHEMBL1753";"CLINDAMYCIN";"7(S)-CHLORO-7-DEOXYLINCOMYCIN|Antirobe|CHLORODEOXYLINCOMYCIN|CHLOROLINCOMYCIN|CLINDAMYCIN|Cleocin|Cleocin T|Clindamycin|Sobelin|U-21,251|U-21251";"Small molecule";"4.0";"424.99";"291";"3670";"0.39";"102.26";"7";"4";"0";"7";"N";"0.44";"12.41";"7.55";"1.04";"0.65";"0";"MOL";"0";"27";"7";"4";"0";"424.1799";"0.60";"NEUTRAL";"C18H33ClN2O5S";"CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1";"KDLRVYVGXIQJDK-AWPVFWJPSA-N"
"CHEMBL1076930";"INARIGIVIR SOPROXIL";"INARIGIVIR SOPROXIL|SB 9200|SB-44|SB-9200";"Small molecule";"2.0";"703.62";"8";"29";"0.27";"263.69";"20";"4";"2";"13";"N";"0.11";"9.70";"4.94";"-0.27";"-0.27";"3";"MOL";"0";"47";"20";"5";"2";"703.1673";"0.76";"NEUTRAL";"C25H34N7O13PS";"CO[C@@H]1[C@H](OP(=O)(OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2O)SCOC(=O)OC(C)C)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O";"CJCYTUJOSMYXLE-JDLSZIHUSA-N"
"CHEMBL417";"EPIRUBICIN";"4'-EPI-ADRIAMYCIN|EPIADRIAMYCIN|EPIDOXORUBICIN|EPIRUBICIN|Ellence|Epirubicin|FARMORUBICIN|NSC-256942";"Small molecule";"4.0";"543.53";"150";"1025";"0.00";"206.07";"12";"6";"3";"5";"N";"0.24";"8.00";"9.03";"0.53";"0.10";"2";"MOL";"0";"39";"12";"7";"3";"543.1741";"1.81";"BASE";"C27H29NO11";"COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1";"AOJJSUZBOXZQNB-VTZDEGQISA-N"
"CHEMBL13817";"IBUTAMOREN";"IBUTAMOREN|L-163,191|MK-677";"Small molecule";"2.0";"528.68";"12";"74";"1.77";"122.04";"6";"2";"1";"8";"N";"0.54";"11.89";"8.34";"0.68";"-0.30";"2";"MOL";"0";"37";"9";"3";"1";"528.2406";"-0.75";"NEUTRAL";"C27H36N4O5S";"CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12";"UMUPQWIGCOZEOY-JOCHJYFZSA-N"
"CHEMBL2103810";"EZATIOSTAT HYDROCHLORIDE";"EZATIOSTAT HCL|EZATIOSTAT HYDROCHLORIDE|TER-199|TER199|TLK-199 HYDROCHLORIDE|TLK199|Telintra";"Small molecule";"2.0";"566.12";"";"";"2.50";"136.82";"8";"3";"1";"15";"N";"0.30";"11.75";"7.18";"2.42";"2.22";"2";"MOL";"0";"37";"9";"4";"1";"529.2247";"-0.30";"NEUTRAL";"C27H36ClN3O6S";"CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)OCC)c1ccccc1.Cl";"XJDYQYNYISTAMO-GFDYFVENSA-N"
"CHEMBL3391662";"PARITAPREVIR";"ABT-450|PARITAPREVIR|VERUPREVIR|VERUPREVIR ANHYDROUS";"Small molecule";"4.0";"765.89";"6";"18";"3.64";"189.65";"10";"3";"1";"7";"N";"0.19";"3.77";"2.64";"2.49";"1.77";"4";"MOL";"0";"55";"14";"3";"2";"765.2945";"-0.28";"ACID";"C40H43N7O7S";"Cc1cnc(C(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5c5ccccc45)CN3C2=O)cn1";"UAUIUKWPKRJZJV-QPLHLKROSA-N"
"CHEMBL667";"ACETYLCHOLINE";"ACETYLCHOLINE|Acetylcholine";"Small molecule";"4.0";"146.21";"56";"313";"0.26";"26.30";"2";"0";"0";"3";"Y";"0.42";"None";"None";"-4.22";"-4.22";"0";"MOL";"0";"10";"3";"0";"0";"146.1176";"1.19";"NEUTRAL";"C7H16NO2+";"CC(=O)OCC[N+](C)(C)C";"OIPILFWXSMYKGL-UHFFFAOYSA-N"
"CHEMBL1242";"PHENAZOPYRIDINE";"NSC-145895|PHENAZOPYRIDINE|Phenazopyridine";"Small molecule";"4.0";"213.24";"22";"48";"2.66";"89.65";"5";"2";"0";"2";"N";"0.75";"None";"6.86";"2.69";"2.58";"2";"MOL";"0";"16";"5";"4";"0";"213.1014";"-0.56";"NEUTRAL";"C11H11N5";"Nc1ccc(/N=N/c2ccccc2)c(N)n1";"QPFYXYFORQJZEC-FOCLMDBBSA-N"
"CHEMBL1201147";"OCTOCRYLENE";"NSC-760433|OCTOCRILENE|OCTOCRYLENE";"Small molecule";"4.0";"361.49";"30";"51";"5.77";"50.09";"3";"0";"1";"9";"N";"0.32";"None";"None";"6.78";"6.78";"2";"MOL";"0";"27";"3";"0";"1";"361.2042";"-0.07";"None";"C24H27NO2";"CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1";"FMJSMJQBSVNSBF-UHFFFAOYSA-N"
"CHEMBL467399";"BIIB021";"BIIB 021|BIIB-021|BIIB021|CNF-2024|CNF2024";"Small molecule";"2.0";"318.77";"42";"140";"2.13";"91.74";"7";"1";"0";"3";"N";"0.74";"None";"7.18";"2.06";"1.86";"3";"MOL";"0";"22";"7";"2";"0";"318.0996";"-1.09";"NEUTRAL";"C14H15ClN6O";"COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc32)c1C";"QULDDKSCVCJTPV-UHFFFAOYSA-N"
"CHEMBL1524273";"PHTHALYLSULFATHIAZOLE";"NSC-66454|NSC-683525|PHTHALYLSULFATHIAZOLE|PHTHALYLSULFHATHIAZOLE|PHTHALYLSULPHATHIAZOLE|SULFAPHTALYLTHIAZOL|SULFATHALIDINE|THALAZOLE";"Small molecule";"4.0";"403.44";"16";"50";"2.89";"125.46";"6";"3";"0";"6";"N";"0.58";"2.91";"0.59";"2.55";"-1.48";"3";"MOL";"0";"27";"8";"3";"0";"403.0297";"-1.82";"ACID";"C17H13N3O5S2";"O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1";"PBMSWVPMRUJMPE-UHFFFAOYSA-N"
"CHEMBL2107143";"GLUFOSFAMIDE";"D 19575|D-19575|GLUCOSYLIFOSFAMIDE MUSTARD|GLUFOSFAMIDE";"Small molecule";"3.0";"383.17";"";"";"-1.43";"140.51";"7";"6";"1";"9";"N";"0.21";"12.18";"None";"-2.43";"-2.43";"0";"MOL";"0";"22";"9";"6";"1";"382.0463";"1.34";"NEUTRAL";"C10H21Cl2N2O7P";"O=P(NCCCl)(NCCCl)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O";"PSVUJBVBCOISSP-SPFKKGSWSA-N"
"CHEMBL1353";"SODIUM BICARBONATE";"B1654|BAKING SODA|BICARBONATE OF SODA|Baking Soda|CARBONIC ACID MONOSODIUM SALT|CARBONIC ACID SODIUM SALT (1:1)|E-500(II)|E500|GENITRON TP-BCH 51051|HYDROCEROL ESC 5671|INS NO.500(II)|INS-500(II)|Monosodium Carbonate|NABIC|NATRII HYDROGENOCARBONAS|NATRUM BICARBONICUM|NSC-134031|NURSE HARVEYS|Neut|S-BICARB|S-BICARB SF|SODIBIC|SODIUM ACID CARBONATE|SODIUM BICARBONATE|SODIUM BICARBONATE ANHYDROUS|Soda Mint|Sodium Bicarbonate|THAMICARB";"Small molecule";"4.0";"84.01";"21";"165";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"83.9823";"None";"None";"CHNaO3";"O=C([O-])O.[Na+]";"UIIMBOGNXHQVGW-UHFFFAOYSA-M"
"CHEMBL86304";"MOCLOBEMIDE";"AURORIX|GNF-PF-695|MANERIX|MOCLOBEMIDE|RO 11-1163/000|RO-111163000";"Small molecule";"4.0";"268.74";"156";"902";"1.40";"41.57";"3";"1";"0";"4";"N";"0.90";"None";"6.02";"1.45";"1.43";"1";"MOL";"0";"18";"4";"1";"0";"268.0979";"-2.06";"NEUTRAL";"C13H17ClN2O2";"O=C(NCCN1CCOCC1)c1ccc(Cl)cc1";"YHXISWVBGDMDLQ-UHFFFAOYSA-N"
"CHEMBL1619785";"TALAMPICILLIN";"BRL 8988|BRL-8988|TALAMPICILLIN";"Small molecule";"4.0";"481.53";"2";"4";"1.65";"128.03";"8";"2";"0";"5";"N";"0.49";"11.52";"7.23";"2.09";"1.86";"2";"MOL";"0";"34";"9";"3";"0";"481.1308";"0.70";"NEUTRAL";"C24H23N3O6S";"CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OC1OC(=O)c2ccccc21";"SOROUYSPFADXSN-SUWVAFIASA-N"
"CHEMBL4594441";"IFIDANCITINIB";"A-301|ATI-502|IFIDANCITINIB";"Small molecule";"2.0";"395.39";"15";"26";"4.16";"105.07";"7";"3";"0";"5";"N";"0.47";"9.45";"4.48";"4.57";"4.57";"4";"MOL";"0";"29";"8";"3";"0";"395.1394";"-1.20";"NEUTRAL";"C20H18FN5O3";"COc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(C)c1F";"OYFMQDVLFYKOPZ-UHFFFAOYSA-N"
"CHEMBL4297328";"SUVN-G3031";"SAMELISANT|SUVN-G3031|SUVN-G3031 FREE BASE";"Small molecule";"2.0";"373.50";"";"";"2.35";"54.04";"5";"1";"0";"6";"N";"0.83";"13.97";"9.11";"1.66";"-0.05";"1";"MOL";"0";"27";"6";"1";"0";"373.2365";"-1.49";"BASE";"C21H31N3O3";"O=C(CN1CCOCC1)Nc1ccc(OC2CCN(C3CCC3)CC2)cc1";"LNXDUSQEXVQFGP-UHFFFAOYSA-N"
"CHEMBL2364624";"PRADIGASTAT";"LCQ-908|LCQ-908-NXA|LCQ-908NXA|LCQ908 - DGAT-1-INHIBITOR|LCQ908-NXA|PRADIGASTAT";"Small molecule";"3.0";"455.48";"21";"47";"6.65";"75.11";"4";"2";"1";"6";"N";"0.44";"5.03";"4.31";"5.28";"3.28";"3";"MOL";"0";"33";"5";"2";"1";"455.1821";"-0.92";"ACID";"C25H24F3N3O2";"O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc(Nc4ccc(C(F)(F)F)nc4)cn3)cc2)CC1";"GXALXAKNHIROPE-QAQDUYKDSA-N"
"CHEMBL1271";"PENTOLINIUM";"Ansolysen|PENTOLINIUM CATION|PENTOLINIUM ION|PENTOLONIUM|Pentolinium";"Small molecule";"4.0";"240.44";"4";"4";"2.64";"0.00";"0";"0";"0";"6";"N";"0.49";"None";"None";"-6.28";"-6.28";"0";"MOL";"0";"17";"2";"0";"0";"240.2555";"0.21";"None";"C15H32N2+2";"C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1";"XSBSKEQEUFOSDD-UHFFFAOYSA-N"
"CHEMBL4129018";"MW-150";"MW 150|MW-150|MW150";"Small molecule";"2.0";"381.48";"55";"130";"4.11";"45.15";"5";"0";"0";"3";"N";"0.53";"None";"7.50";"3.78";"3.42";"4";"MOL";"0";"29";"5";"0";"0";"381.1953";"-1.14";"NEUTRAL";"C24H23N5";"CN1CCN(c2cc(-c3ccncc3)c(-c3ccc4ccccc4c3)nn2)CC1";"CIIVUDIZZJLXCN-UHFFFAOYSA-N"
"CHEMBL2106739";"POLDINE METHYLSULFATE";"ALFALAND|CLB-499|I.S. 499|I.S.-499|IS-499|MCN-R-726-47|NACTATE|NACTON FTE|Nacton|POLDINE METHOSULFATE|POLDINE METHYL METHOSULFATE|POLDINE METHYLSULFATE|POLDINE METHYLSULPHATE|POLDINE METILSULFATE|POLDINE METILSULPHATE";"Small molecule";"4.0";"451.54";"";"";"2.70";"46.53";"3";"1";"0";"5";"N";"0.67";"11.05";"None";"-0.97";"-0.97";"2";"MOL";"0";"25";"4";"1";"0";"340.1907";"0.50";"NEUTRAL";"C22H29NO7S";"COS(=O)(=O)[O-].C[N+]1(C)CCCC1COC(=O)C(O)(c1ccccc1)c1ccccc1";"DQHAZEKGLAMVFA-UHFFFAOYSA-M"
"CHEMBL4297526";"REMIMAZOLAM";"BYFAVO|CNS 7056|CNS-7056|ONO-2745|REMIMAZOLAM";"Small molecule";"4.0";"439.31";"2";"4";"4.18";"69.37";"6";"0";"0";"4";"N";"0.57";"None";"5.61";"3.75";"3.75";"3";"MOL";"0";"28";"6";"0";"0";"438.0691";"-0.59";"NEUTRAL";"C21H19BrN4O2";"COC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21";"CYHWMBVXXDIZNZ-KRWDZBQOSA-N"
"CHEMBL4594410";"SULCARDINE SULFATE";"HBI-3000|SULCARDINE SULFATE|SULCARDINE SULFATE ANHYDROUS";"Small molecule";"2.0";"557.69";"";"";"3.07";"82.11";"6";"2";"0";"9";"N";"0.60";"7.08";"9.93";"1.04";"-0.44";"2";"MOL";"0";"32";"7";"2";"0";"459.2192";"-0.86";"BASE";"C24H35N3O8S2";"COc1ccc(S(=O)(=O)NCc2cc(CN3CCCC3)c(O)c(CN3CCCC3)c2)cc1.O=S(=O)(O)O";"BQCSIJGCWZAHPG-UHFFFAOYSA-N"
"CHEMBL197194";"VIDOFLUDIMUS";"4SC-101|IMU-838|NSC-717824|SC-12267|SC12267|VIDOFLUDIMUS";"Small molecule";"3.0";"355.37";"6";"20";"4.00";"75.63";"3";"2";"0";"5";"N";"0.85";"3.07";"None";"3.80";"0.33";"2";"MOL";"0";"26";"5";"2";"0";"355.1220";"-0.89";"ACID";"C20H18FNO4";"COc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1";"XPRDUGXOWVXZLL-UHFFFAOYSA-N"
"CHEMBL2000716";"CARICOTAMIDE";"CARICOTAMIDE";"Small molecule";"2.0";"181.19";"57";"59";"-0.94";"89.42";"3";"2";"0";"3";"N";"0.59";"None";"None";"-1.64";"-1.64";"0";"MOL";"0";"13";"5";"4";"0";"181.0851";"-0.29";"NEUTRAL";"C8H11N3O2";"NC(=O)CN1C=CCC(C(N)=O)=C1";"WEJRSYKFMCUCRQ-UHFFFAOYSA-N"
"CHEMBL2009034";"DIMESNA";"DIMESNA";"Small molecule";"3.0";"282.39";"";"";"0.14";"108.74";"6";"2";"0";"7";"N";"0.39";"-1.76";"None";"-1.12";"-5.87";"0";"MOL";"0";"14";"6";"2";"0";"281.9360";"0.07";"ACID";"C4H10O6S4";"O=S(=O)(O)CCSSCCS(=O)(=O)O";"BYUKOOOZTSTOOH-UHFFFAOYSA-N"
"CHEMBL1738797";"ALECTINIB";"AF-802|AF802|ALECENSA|ALECTINIB|CH-5424802|CH5424802|RO-5424802|RO5424802";"Small molecule";"4.0";"482.63";"335";"451";"4.77";"72.36";"5";"1";"0";"3";"N";"0.58";"12.18";"6.97";"4.89";"4.75";"3";"MOL";"0";"36";"6";"1";"0";"482.2682";"-0.21";"NEUTRAL";"C30H34N4O2";"CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O";"KDGFLJKFZUIJMX-UHFFFAOYSA-N"
"CHEMBL4297262";"ICOMIDOCHOLIC ACID";"ARACHIDYL AMIDO CHOLANOIC ACID|ARAMCHOL|C20-FABAC|ICOMIDOCHOLIC ACID";"Small molecule";"3.0";"702.12";"";"";"10.61";"106.86";"4";"4";"2";"23";"N";"0.08";"4.48";"None";"10.45";"7.62";"0";"MOL";"0";"50";"6";"4";"2";"701.5958";"1.39";"ACID";"C44H79NO5";"CCCCCCCCCCCCCCCCCCCC(=O)N[C@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12";"SHKXZIQNFMOPBS-OOMQYRRCSA-N"
"CHEMBL2105760";"BREXPIPRAZOLE";"BREXPIPRAZOLE|OPC-34712|REXULTI";"Small molecule";"4.0";"433.58";"41";"1016";"4.72";"48.57";"5";"1";"0";"7";"N";"0.43";"13.56";"8.40";"4.65";"3.61";"4";"MOL";"0";"31";"5";"1";"0";"433.1824";"-1.48";"NEUTRAL";"C25H27N3O2S";"O=c1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2[nH]1";"ZKIAIYBUSXZPLP-UHFFFAOYSA-N"
"CHEMBL2095208";"COBICISTAT";"COBICISTAT|COBICISTAT ON SILICON DIOXIDE|COBICISTAT, (R,R,S)-|GS-9350|TYBOST";"Small molecule";"4.0";"776.04";"11";"12";"6.00";"138.02";"10";"3";"2";"19";"N";"0.11";"None";"6.69";"4.99";"4.91";"4";"MOL";"0";"54";"12";"3";"3";"775.3550";"-1.14";"NEUTRAL";"C40H53N7O5S2";"CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1";"ZCIGNRJZKPOIKD-CQXVEOKZSA-N"
"CHEMBL2079130";"VONOPRAZAN";"TAK-438|TAKECAB|VOCINTI|VONOPRAZAN";"Small molecule";"4.0";"345.40";"4";"13";"2.65";"63.99";"5";"1";"0";"5";"N";"0.77";"None";"8.94";"2.03";"0.49";"3";"MOL";"0";"24";"5";"1";"0";"345.0947";"-1.34";"BASE";"C17H16FN3O2S";"CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1";"BFDBKMOZYNOTPK-UHFFFAOYSA-N"
"CHEMBL2364629";"RIMEGEPANT SULFATE";"NURTEC ODT|RIMEGEPANT SULFATE";"Small molecule";"4.0";"1221.26";"";"";"4.49";"119.13";"7";"2";"1";"3";"N";"0.37";"10.70";"8.95";"2.95";"1.51";"4";"MOL";"0";"39";"9";"3";"1";"534.2191";"-0.67";"BASE";"C56H64F4N12O13S";"N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F.N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F.O.O.O.O=S(=O)(O)O";"SOGUOEZRYKUOHR-CQZKMDJHSA-N"
"CHEMBL4297514";"IMEGLIMIN";"EMD-387008|IMEGLIMIN";"Small molecule";"2.0";"155.21";"2";"4";"-0.83";"66.01";"5";"2";"0";"0";"N";"0.48";"None";"10.21";"-0.69";"-2.92";"0";"MOL";"0";"11";"5";"3";"0";"155.1171";"-0.11";"BASE";"C6H13N5";"C[C@H]1N=C(N(C)C)N=C(N)N1";"GFICWFZTBXUVIG-SCSAIBSYSA-N"
"CHEMBL4300558";"BESIGLIPTIN TOSYLATE";"";"Small molecule";"2.0";"365.45";"";"";"0.82";"79.68";"4";"1";"0";"3";"N";"0.80";"None";"9.03";"-1.12";"-2.74";"0";"MOL";"0";"26";"7";"1";"0";"365.2227";"-0.49";"BASE";"C18H28FN5O2";"CN(C)C(=O)N1C[C@@H]2C[C@@](C)(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)C[C@@H]2C1";"WWRKIQZKFGMESZ-SFUJAXRZSA-N"
"CHEMBL1200993";"GALLAMINE TRIETHIODIDE";"BENZCURINE IODIDE|Benzcurine Iodide|Flaxedil|GALLAMINE TRIETHIODIDE|GALLAMINI TRIETHIODIDUM|GALLAMONE TRIETHIODIDE|Gallomone Triethiodide|NSC-102690|REMYOLAN|Relaxan|SYNCURARINE";"Small molecule";"4.0";"891.54";"119";"626";"5.45";"27.69";"3";"0";"2";"21";"N";"0.21";"None";"None";"-7.72";"-7.72";"1";"MOL";"0";"36";"6";"0";"2";"510.4618";"-0.04";"NEUTRAL";"C30H60I3N3O3";"CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC.[I-].[I-].[I-]";"REEUVFCVXKWOFE-UHFFFAOYSA-K"
"CHEMBL1788403";"BIOALLETHRIN";"ALLETHRIN|ALLETHRIN I|BIOALLETHRIN|DEPALLETHRIN|ESBIOTHRIN|NSC-11782|PYNAMIN|TRANS-ALLETHRIN";"Small molecule";"4.0";"302.41";"";"";"4.00";"43.37";"3";"0";"0";"5";"N";"0.57";"None";"None";"4.06";"4.06";"0";"MOL";"0";"22";"3";"0";"0";"302.1882";"1.94";"NEUTRAL";"C19H26O3";"C=CCC1=C(C)C(OC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)CC1=O";"ZCVAOQKBXKSDMS-AQYZNVCMSA-N"
"CHEMBL1697686";"CLOFOREX";"CLOFOREX|D 237|D-237";"Small molecule";"4.0";"255.75";"4";"12";"3.41";"38.33";"2";"1";"0";"4";"N";"0.90";"None";"None";"3.48";"3.48";"1";"MOL";"0";"17";"3";"1";"0";"255.1026";"-0.90";"NEUTRAL";"C13H18ClNO2";"CCOC(=O)NC(C)(C)Cc1ccc(Cl)cc1";"TZWKUQDQKPYNLL-UHFFFAOYSA-N"
"CHEMBL364804";"GW-406381";"GW 406381|GW-406381|GW406381";"Small molecule";"3.0";"393.47";"5";"9";"3.87";"73.56";"6";"0";"0";"5";"N";"0.51";"None";"0.47";"3.45";"3.45";"4";"MOL";"0";"28";"6";"0";"0";"393.1147";"-1.29";"NEUTRAL";"C21H19N3O3S";"CCOc1ccc(-c2nn3ncccc3c2-c2ccc(S(C)(=O)=O)cc2)cc1";"NXMZBNYLCVTRGB-UHFFFAOYSA-N"
"CHEMBL236593";"TELCAGEPANT";"MK-0974|MK0974|TELCAGEPANT|Telcagepant";"Small molecule";"3.0";"566.53";"43";"244";"3.69";"103.33";"5";"2";"1";"4";"N";"0.47";"10.69";"3.16";"2.63";"2.63";"3";"MOL";"0";"40";"9";"2";"1";"566.2065";"-1.42";"NEUTRAL";"C26H27F5N6O3";"O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1";"CGDZXLJGHVKVIE-DNVCBOLYSA-N"
"CHEMBL2356023";"DIHYDROTACHYSTEROL";"A.T. 10|DICHYSTEROL|DIHYDRAL|DIHYDROTACHYSTEROL|DIHYDROTACHYSTEROL 2|DIHYDROTACHYSTEROL2|DYGRATYL|Hytakerol|TACHYROL|TACHYSTEROL DIHYDRO DERIVATIVE|VITAMIN D1";"Small molecule";"4.0";"398.68";"2";"4";"7.72";"20.23";"1";"1";"1";"5";"N";"0.47";"None";"None";"7.40";"7.40";"0";"MOL";"0";"29";"1";"1";"1";"398.3549";"2.43";"NEUTRAL";"C28H46O";"CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3\C[C@@H](O)CC[C@@H]3C)CCC[C@]12C";"ILYCWAKSDCYMBB-OPCMSESCSA-N"
"CHEMBL272557";"FIACITABINE";"FIAC|FIACITABINE|NSC-382097";"Small molecule";"2.0";"371.11";"9";"33";"-0.98";"110.60";"7";"3";"0";"2";"N";"0.58";"12.72";"None";"-0.92";"-0.92";"1";"MOL";"0";"18";"7";"4";"0";"370.9778";"0.74";"NEUTRAL";"C9H11FIN3O4";"Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)cc1I";"GIMSJJHKKXRFGV-BYPJNBLXSA-N"
"CHEMBL113051";"GIMATECAN";"GIMATECAN";"Small molecule";"2.0";"447.49";"7";"49";"3.23";"103.01";"8";"1";"0";"3";"N";"0.29";"11.71";"2.19";"2.37";"2.37";"3";"MOL";"0";"33";"8";"1";"0";"447.1794";"0.87";"NEUTRAL";"C25H25N3O5";"CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OC(C)(C)C";"UIVFUQKYVFCEKJ-OPTOVBNMSA-N"
"CHEMBL1232131";"DOBESILIC ACID";"DOBESILATE";"Small molecule";"4.0";"190.18";"1";"2";"0.34";"94.83";"4";"3";"0";"1";"N";"0.44";"-2.78";"None";"1.20";"-1.18";"1";"MOL";"0";"12";"5";"3";"0";"189.9936";"0.27";"ACID";"C6H6O5S";"O=S(=O)(O)c1cc(O)ccc1O";"IKQCSJBQLWJEPU-UHFFFAOYSA-N"
"CHEMBL2104969";"GIRIPLADIB";"GIRIPLADIB|PLA-695";"Small molecule";"2.0";"745.26";"";"";"9.49";"88.40";"4";"2";"2";"14";"N";"0.12";"4.24";"None";"10.22";"7.22";"6";"MOL";"0";"52";"6";"2";"2";"744.2036";"-0.91";"ACID";"C41H36ClF3N2O4S";"O=C(O)c1ccc(CCCc2c(CCNS(=O)(=O)Cc3ccccc3C(F)(F)F)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1";"NHHBNHIPCSPSHQ-UHFFFAOYSA-N"
"CHEMBL348475";"TARIQUIDAR";"TARIQUIDAR|XR-9576|XR9576";"Small molecule";"3.0";"646.74";"40";"308";"6.37";"111.25";"8";"2";"2";"11";"N";"0.17";"13.90";"8.36";"5.68";"4.68";"5";"MOL";"0";"48";"10";"2";"2";"646.2791";"-1.07";"NEUTRAL";"C38H38N4O6";"COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2";"LGGHDPFKSSRQNS-UHFFFAOYSA-N"
"CHEMBL4297382";"GPI-1485";"GPI 1485|GPI-1485";"Small molecule";"2.0";"241.29";"";"";"1.07";"74.68";"3";"1";"0";"4";"N";"0.75";"3.99";"None";"2.05";"-1.12";"0";"MOL";"0";"17";"5";"1";"0";"241.1314";"-0.16";"ACID";"C12H19NO4";"CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)O";"FOPALECPEUVCTL-QMMMGPOBSA-N"
"CHEMBL4297636";"PLOCABULIN";"J3.348.355D|PLOCABULIN|PM 060184|PM-060184|PM060184";"Small molecule";"2.0";"571.72";"";"";"4.51";"146.05";"7";"3";"1";"14";"N";"0.12";"13.17";"None";"4.21";"4.21";"0";"MOL";"0";"41";"10";"4";"1";"571.3258";"1.71";"NEUTRAL";"C31H45N3O7";"C/C=C\C[C@@H](C/C=C\NC(=O)[C@@H](NC(=O)/C=C\C=C/C(C)=C/[C@H](C)[C@@H]1CC=C(OC)C(=O)O1)C(C)(C)C)OC(N)=O";"IEKGSKLKBICCHQ-BDOJOPHNSA-N"
"CHEMBL2048028";"LIFITEGRAST";"LIFITEGRAST|SAR 1118|SAR-1118|SHP-606|SHP606|XIIDRA";"Small molecule";"4.0";"615.49";"10";"20";"4.77";"133.99";"6";"2";"1";"7";"N";"0.31";"3.27";"None";"4.02";"0.59";"4";"MOL";"0";"41";"9";"2";"1";"614.0681";"-0.74";"ACID";"C29H24Cl2N2O7S";"CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1";"JFOZKMSJYSPYLN-QHCPKHFHSA-N"
"CHEMBL4297664";"AFELETECAN HYDROCHLORIDE";"AFELETECAN HYDROCHLORIDE|BAY 38-3441|BAY 56-3722|BAY-563722|BAY56-3722";"Small molecule";"2.0";"932.45";"";"";"2.95";"237.48";"15";"6";"3";"13";"N";"0.07";"11.67";"6.53";"2.96";"2.91";"5";"MOL";"0";"64";"18";"6";"3";"895.3211";"0.67";"NEUTRAL";"C45H50ClN7O11S";"CC[C@@]1(OC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]cn2)NC(=S)Nc2ccc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]3O)cc2)C(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.Cl";"XQWYWSHYKUJQDC-NZGUGFNHSA-N"
"CHEMBL2103829";"FAXELADOL";"EM-906|EM906|FAXELADOL|Faxeladol|GCR-9905|GCR9905|GRT-TA300|GRT9906|GRTA-0009906|GRTA-9906|GRTA0009906|GRTA9906";"Small molecule";"2.0";"233.35";"";"";"3.23";"23.47";"2";"1";"0";"3";"N";"0.87";"10.28";"9.61";"2.94";"1.05";"1";"MOL";"0";"17";"2";"1";"0";"233.1780";"0.37";"BASE";"C15H23NO";"CN(C)C[C@@H]1CCCC[C@H]1c1cccc(O)c1";"JIRYWFYYBBRJAN-ZFWWWQNUSA-N"
"CHEMBL1278146";"FAMITINIB";"FAMITINIB|SHR-1020|SHR1020";"Small molecule";"3.0";"410.49";"6";"14";"3.30";"68.44";"3";"2";"0";"6";"N";"0.72";"11.46";"9.01";"2.68";"1.06";"2";"MOL";"0";"30";"6";"2";"0";"410.2118";"-1.07";"BASE";"C23H27FN4O2";"CCN(CC)CCN1CCc2[nH]c(/C=C3\C(=O)Nc4ccc(F)cc43)c(C)c2C1=O";"GKEYKDOLBLYGRB-LGMDPLHJSA-N"
"CHEMBL965";"CARBACHOL";"CARBACHOL|Carbachol|Carbastat|Miostat";"Small molecule";"4.0";"147.20";"19";"33";"-0.21";"52.32";"2";"1";"0";"3";"Y";"0.56";"None";"None";"-4.55";"-4.55";"0";"MOL";"0";"10";"4";"2";"0";"147.1128";"1.00";"NEUTRAL";"C6H15N2O2+";"C[N+](C)(C)CCOC(N)=O";"VPJXQGSRWJZDOB-UHFFFAOYSA-O"
"CHEMBL4650302";"MPC-5971";"MPC-5971";"Small molecule";"2.0";"674.84";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"673.9622";"None";"None";"C18H20K2MgO21";"O=C([O-])CC(O)(CC(=O)O)C(=O)O.O=C([O-])CC(O)(CC(=O)O)C(=O)O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)O.[K+].[K+].[Mg+2]";"YARCYODLIRKFGQ-UHFFFAOYSA-J"
"CHEMBL500853";"HPPH";"HPPH|PHOTOCHLOR";"Small molecule";"2.0";"636.84";"10";"40";"9.42";"120.96";"5";"3";"2";"11";"N";"0.18";"3.81";"5.09";"7.48";"5.75";"3";"MOL";"0";"47";"8";"3";"2";"636.3676";"1.03";"ACID";"C39H48N4O4";"CCCCCCOC(C)c1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)O)[C@@H]3C";"PVXGCBZIVFCMJK-NMWXTPPCSA-N"
"CHEMBL2403108";"CERITINIB";"CERITINIB|CERITINIB[MI]|LDK-378|LDK378|NVP-LDK-378-NX|NVP-LDK378-NX|ZYKADIA";"Small molecule";"4.0";"558.15";"396";"1001";"6.36";"105.24";"8";"3";"2";"9";"N";"0.28";"11.58";"10.07";"5.81";"3.38";"3";"MOL";"0";"38";"8";"3";"2";"557.2227";"-1.18";"BASE";"C28H36ClN5O3S";"Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1";"VERWOWGGCGHDQE-UHFFFAOYSA-N"
"CHEMBL2165620";"PF-04991532";"PF-04991532";"Small molecule";"2.0";"396.37";"28";"101";"3.76";"97.11";"5";"2";"0";"6";"N";"0.78";"3.59";"4.21";"2.84";"0.27";"2";"MOL";"0";"28";"7";"2";"0";"396.1409";"-0.92";"ACID";"C18H19F3N4O3";"O=C(O)c1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(C(F)(F)F)c2)nc1";"GKMLFBRLRVQVJO-ZDUSSCGKSA-N"
"CHEMBL2364626";"RALIMETINIB";"LSN-2322600 FREE BASE|LSN2322600 FREE BASE|LY-2228820|LY2228820|LY22288220|RALIMETINIB|Ralimetinib";"Small molecule";"2.0";"420.54";"3";"6";"5.55";"85.41";"5";"2";"1";"3";"N";"0.45";"11.91";"5.18";"6.04";"6.04";"4";"MOL";"0";"31";"6";"3";"1";"420.2438";"-1.14";"NEUTRAL";"C24H29FN6";"CC(C)(C)Cn1c(N)nc2ccc(-c3[nH]c(C(C)(C)C)nc3-c3ccc(F)cc3)nc21";"XPPBBJCBDOEXDN-UHFFFAOYSA-N"
"CHEMBL3301598";"FOSTEMSAVIR TROMETHAMINE";"BMS-663068-03|FOSTEMSAVIR TROMETAMOL|FOSTEMSAVIR TROMETHAMINE|GSK-3684934A|GSK3684934A|RUKOBIA";"Small molecule";"4.0";"704.63";"8";"19";"1.17";"182.21";"11";"2";"2";"8";"N";"0.17";"1.75";"0.97";"-0.13";"-2.62";"4";"MOL";"0";"41";"15";"2";"2";"583.1580";"-0.80";"ACID";"C29H37N8O11P";"COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O.NC(CO)(CO)CO";"RRGJSMBMTOKHTE-UHFFFAOYSA-N"
"CHEMBL4742157";"GSK-2256098";"GSK-2256098|GSK2256098";"Small molecule";"2.0";"414.90";"8";"15";"4.60";"93.10";"7";"3";"0";"7";"N";"0.49";"12.78";"6.36";"4.78";"4.74";"3";"MOL";"0";"29";"8";"3";"0";"414.1571";"-1.68";"NEUTRAL";"C20H23ClN6O2";"CONC(=O)c1ccccc1Nc1cc(Nc2cc(C)nn2C(C)C)ncc1Cl";"BVAHPPKGOOJSPU-UHFFFAOYSA-N"
"CHEMBL207197";"OLCEGEPANT";"BIBN 4096 BS|BIBN-4096 BS|BIBN-4096BS|OLCEGEPANT|Olcegepant";"Small molecule";"2.0";"869.66";"14";"55";"4.41";"176.47";"8";"5";"1";"12";"N";"0.17";"6.75";"10.20";"1.62";"0.88";"3";"MOL";"0";"54";"14";"6";"3";"867.2067";"-0.61";"BASE";"C38H47Br2N9O5";"NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1";"ITIXDWVDFFXNEG-JHOUSYSJSA-N"
"CHEMBL197084";"TROFINETIDE";"ACP-2566|NNZ-2566|TROFINETIDE";"Small molecule";"3.0";"315.33";"1";"2";"-1.24";"150.03";"5";"4";"0";"7";"N";"0.46";"3.57";"7.83";"-4.46";"-7.42";"0";"BOTH";"0";"22";"9";"5";"0";"315.1430";"0.26";"ACID";"C13H21N3O6";"C[C@@]1(C(=O)N[C@@H](CCC(=O)O)C(=O)O)CCCN1C(=O)CN";"BUSXWGRAOZQTEY-SDBXPKJASA-N"
"CHEMBL4297494";"GSK-3117391";"CHR 5154|CHR-5154|CHR5154|CYCLOHEXANEACETIC ACID, .ALPHA.-(((6-(3-(HYDROXYAMINO)-3-OXOPROPYL)-3-PYRIDINYL)METHYL)AMINO)-, CYCLOPENTYL ESTER, (.ALPHA.S)-|GSK-3117391|GSK3117391|HDAC-IN-3";"Small molecule";"2.0";"403.52";"";"";"3.04";"100.55";"6";"3";"0";"9";"N";"0.33";"8.90";"5.71";"2.76";"2.74";"1";"MOL";"0";"29";"7";"3";"0";"403.2471";"-0.44";"NEUTRAL";"C22H33N3O4";"O=C(CCc1ccc(CN[C@H](C(=O)OC2CCCC2)C2CCCCC2)cn1)NO";"AFDPFLDWOXXHQM-NRFANRHFSA-N"
"CHEMBL4297540";"4-ISOTHIOUREIDOBUTYRONITRILE";"4-ISOTHIOUREIDOBUTYRONITRILE|KEVETRIN|NSC-525990|THIOUREIDOBUTYRONITRILE";"Small molecule";"2.0";"143.22";"2";"6";"0.92";"73.66";"3";"2";"0";"3";"N";"0.35";"None";"10.59";"0.37";"-1.98";"0";"MOL";"0";"9";"3";"3";"0";"143.0517";"-0.98";"BASE";"C5H9N3S";"N#CCCCSC(=N)N";"PRDJGNVQBVXXEO-UHFFFAOYSA-N"
"CHEMBL1078685";"TOPIROXOSTAT";"FYX-051|TOPIROXOSTAT|Topiroxostat";"Small molecule";"2.0";"248.25";"9";"27";"1.80";"91.14";"5";"1";"0";"2";"N";"0.75";"8.75";"3.91";"1.82";"1.80";"3";"MOL";"0";"19";"6";"1";"0";"248.0810";"-1.74";"NEUTRAL";"C13H8N6";"N#Cc1cc(-c2n[nH]c(-c3ccncc3)n2)ccn1";"UBVZQGOVTLIHLH-UHFFFAOYSA-N"
"CHEMBL126224";"IPRINDOLE";"Galatur|IPRINDOLE|NSC-169449|Pramindole|Prondol|Tertran|WY-3263";"Small molecule";"4.0";"284.45";"7";"27";"4.25";"8.17";"2";"0";"0";"4";"N";"0.81";"None";"9.66";"4.48";"2.24";"2";"MOL";"0";"21";"2";"0";"0";"284.2252";"-0.94";"BASE";"C19H28N2";"CN(C)CCCn1c2c(c3ccccc31)CCCCCC2";"PLIGPBGDXASWPX-UHFFFAOYSA-N"
"CHEMBL1585";"PIPOBROMAN";"A-8103|NSC-25154|PIPOBROMAN|Vercyte";"Small molecule";"4.0";"356.06";"94";"125";"1.23";"40.62";"2";"0";"0";"4";"N";"0.71";"None";"None";"0.41";"0.41";"0";"MOL";"0";"16";"4";"0";"0";"353.9579";"-0.66";"NEUTRAL";"C10H16Br2N2O2";"O=C(CCBr)N1CCN(C(=O)CCBr)CC1";"NJBFOOCLYDNZJN-UHFFFAOYSA-N"
"CHEMBL4594447";"MESDOPETAM";"IRL-790|IRL790|MESDOPETAM";"Small molecule";"2.0";"275.35";"";"";"1.61";"55.40";"4";"1";"0";"7";"N";"0.77";"None";"9.48";"1.31";"-0.74";"1";"MOL";"0";"18";"4";"1";"0";"275.0991";"-1.58";"BASE";"C12H18FNO3S";"CCCNCCOc1cc(F)cc(S(C)(=O)=O)c1";"OSBPYFBXSLJHCR-UHFFFAOYSA-N"
"CHEMBL1909286";"PHENOXYPROPAZINE";"FENOXYPROPAZINE|PHENOXYPROPAZINE";"Small molecule";"4.0";"166.22";"4";"32";"0.92";"47.28";"3";"2";"0";"4";"N";"0.52";"None";"5.45";"1.25";"1.25";"1";"MOL";"0";"12";"3";"3";"0";"166.1106";"-0.90";"NEUTRAL";"C9H14N2O";"CC(COc1ccccc1)NN";"QNEXFJFTGQBXBJ-UHFFFAOYSA-N"
"CHEMBL715";"OLANZAPINE";"ARKOLAMYL|LY-170053|LY170053|OLANSEK|OLANZAPINE|OLANZAPINE APOTEX|OLANZAPINE CIPLA|OLANZAPINE GLENMARK|OLANZAPINE MYLAN|OLANZAPINE TEVA|OLAZAX|OLAZAX DISPERZI|ZALASTA|ZYPREXA VELOTAB|ZYPREXA ZYDIS|Zyprexa";"Small molecule";"4.0";"312.44";"187";"1275";"3.44";"30.87";"5";"1";"0";"0";"N";"0.81";"13.17";"7.24";"3.39";"3.16";"2";"MOL";"0";"22";"4";"1";"0";"312.1409";"-0.99";"NEUTRAL";"C17H20N4S";"Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1";"KVWDHTXUZHCGIO-UHFFFAOYSA-N"
"CHEMBL3707351";"ADOMEGLIVANT";"ADOMEGLIVANT|ADOMEGLIVANT, (-)-|LY-2409021|LY2409021";"Small molecule";"2.0";"555.64";"5";"16";"7.94";"75.63";"3";"2";"2";"10";"N";"0.27";"3.89";"None";"8.12";"4.90";"3";"MOL";"0";"40";"5";"2";"2";"555.2596";"-0.52";"ACID";"C32H36F3NO4";"Cc1cc(O[C@@H](CCC(F)(F)F)c2ccc(C(=O)NCCC(=O)O)cc2)cc(C)c1-c1ccc(C(C)(C)C)cc1";"FASLTMSUPQDLIB-MHZLTWQESA-N"
"CHEMBL46257";"PUTRESCINE";"NSC-60545|PUTRESCINE";"Small molecule";"3.0";"88.15";"36";"98";"-0.32";"52.04";"2";"2";"0";"3";"Y";"0.46";"None";"10.51";"-0.85";"-6.05";"0";"MOL";"0";"6";"2";"4";"0";"88.1000";"0.57";"BASE";"C4H12N2";"NCCCCN";"KIDHWZJUCRJVML-UHFFFAOYSA-N"
"CHEMBL41";"FLUOXETINE";"FLUOXETIN RATIOPHARM|FLUOXETINE|FLUVAL|Fluoxetine|NSC-283480|NSC-758685|Prozac|Sarafem|Symbyax";"Small molecule";"4.0";"309.33";"225";"1222";"4.44";"21.26";"2";"1";"0";"6";"N";"0.85";"None";"9.80";"4.17";"1.83";"2";"MOL";"0";"22";"2";"1";"0";"309.1340";"-0.35";"BASE";"C17H18F3NO";"CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1";"RTHCYVBBDHJXIQ-UHFFFAOYSA-N"
"CHEMBL54976";"TRYPTOPHAN";"(-)-TRYPTOPHAN|GPPE PDR SACH|L-TRYPTOPHAN|NSC-13119|OPTIMAX|OPTIMAX WV|PACITRON|TRYPTOPHAN|TRYPTOPHAN ((-),L,S)|TRYPTOPHAN, L-|TRYTOPHAN-";"Small molecule";"4.0";"204.23";"89";"298";"1.12";"79.11";"2";"3";"0";"3";"N";"0.70";"2.54";"9.40";"-1.09";"-1.09";"2";"MOL";"0";"15";"4";"4";"0";"204.0899";"0.39";"ZWITTERION";"C11H12N2O2";"N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O";"QIVBCDIJIAJPQS-VIFPVBQESA-N"
"CHEMBL2095223";"CHLOROQUINE SULPHATE";"CHLOROQUINE SULFATE|CHLOROQUINE SULFATE MONOHYDRATE|CHLOROQUINE SULPHATE|CHLOROQUINI SULFAS|NSC-292296";"Small molecule";"4.0";"417.96";"";"";"4.81";"28.16";"3";"1";"0";"8";"N";"0.76";"None";"10.32";"3.93";"0.88";"2";"MOL";"0";"22";"3";"1";"0";"319.1815";"-1.27";"BASE";"C18H28ClN3O4S";"CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=S(=O)(O)O";"OJPWHUOVKVKBQB-UHFFFAOYSA-N"
"CHEMBL533";"IBUTILIDE";"IBUTILIDE|Ibutilide";"Small molecule";"4.0";"384.59";"15";"143";"4.16";"69.64";"4";"2";"0";"14";"N";"0.47";"9.72";"10.40";"2.54";"0.53";"1";"MOL";"0";"26";"5";"2";"0";"384.2447";"-0.75";"BASE";"C20H36N2O3S";"CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1";"ALOBUEHUHMBRLE-UHFFFAOYSA-N"
"CHEMBL2311071";"VINYL CHLORIDE";"ETHYLENE CHLORIDE|F-1140|VINYL CHLORIDE";"Small molecule";"4.0";"62.50";"";"";"1.37";"0.00";"0";"0";"0";"0";"Y";"0.40";"None";"None";"1.42";"1.42";"0";"MOL";"0";"3";"0";"0";"0";"61.9923";"0.53";"None";"C2H3Cl";"C=CCl";"BZHJMEDXRYGGRV-UHFFFAOYSA-N"
"CHEMBL125";"MILTEFOSINE";"D-18506|HDPC|IMPAVIDO|MILTEFOSINE|Miltefosine|Miltex|NSC-605583|NSC-758968";"Small molecule";"4.0";"407.58";"202";"1539";"5.68";"58.59";"4";"0";"1";"20";"N";"0.15";"1.88";"None";"2.25";"4.27";"0";"MOL";"0";"27";"5";"0";"1";"407.3164";"0.44";"ACID";"C21H46NO4P";"CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C";"PQLXHQMOHUQAKB-UHFFFAOYSA-N"
"CHEMBL1513";"IRBESARTAN";"APROVEL|Avapro|BMS-186295|IFIRMASTA|IRBESARTAN|IRBESARTAN BMS|IRBESARTAN TEVA|IRBESARTAN ZENTIVA|KARVEA|NSC-758696|SABERVEL|SARBEVEL|SR 47436|SR-47436";"Small molecule";"4.0";"428.54";"181";"1725";"4.78";"87.13";"5";"1";"0";"7";"N";"0.59";"4.29";"4.08";"4.47";"3.34";"3";"MOL";"0";"32";"7";"1";"0";"428.2325";"-0.74";"ACID";"C25H28N6O";"CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1";"YOSHYTLCDANDAN-UHFFFAOYSA-N"
"CHEMBL121626";"TOLFENAMIC ACID";"CLOTAM|CLOTAM RAPID|N-(3-CHLORO-O-TOLYL)ANTHRANILIC|NSC-757873|TOLFENAMIC ACID";"Small molecule";"4.0";"261.71";"61";"148";"4.09";"49.33";"2";"2";"0";"3";"N";"0.87";"3.88";"None";"5.49";"2.26";"2";"MOL";"0";"18";"3";"2";"0";"261.0557";"-1.04";"ACID";"C14H12ClNO2";"Cc1c(Cl)cccc1Nc1ccccc1C(=O)O";"YEZNLOUZAIOMLT-UHFFFAOYSA-N"
"CHEMBL1200581";"DIATRIZOATE SODIUM";"DIATRIZOATE SODIUM|DIATRIZOIC ACID SODIUM SALT|HYPAQUE SODIUM|HYPAQUE SODIUM 20%|Hypaque|MD-50|MEGLUMINE SODIUM AMIDOTRIZOATE INJECTION|NATRII AMIDOTRIZOAS|NSC-61815|SODIUM AMIDOTRIZOATE|SODIUM DIATRIZOATE|TRIOMBRINE|UROGRAPHING 370|UROVIST SODIUM 300|Urovist Sodium";"Small molecule";"4.0";"635.90";"5";"7";"3.12";"95.50";"3";"3";"1";"3";"N";"0.46";"2.17";"None";"2.89";"-0.63";"1";"MOL";"0";"20";"6";"3";"1";"613.7697";"-0.22";"ACID";"C11H8I3N2NaO4";"CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I.[Na+]";"ZEYOIOAKZLALAP-UHFFFAOYSA-M"
"CHEMBL473";"DOFETILIDE";"DOFETILIDE|Tikosyn|UK-68,798|UK-68798";"Small molecule";"4.0";"441.58";"45";"325";"1.98";"104.81";"6";"2";"0";"11";"N";"0.55";"10.15";"8.99";"0.24";"-1.05";"2";"MOL";"0";"29";"8";"2";"0";"441.1392";"-1.07";"BASE";"C19H27N3O5S2";"CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1";"IXTMWRCNAAVVAI-UHFFFAOYSA-N"
"CHEMBL412262";"IBIPINABANT";"BMS-646256|IBIPINABANT|Ibipinabant|SLV-319|SLV319";"Small molecule";"2.0";"487.41";"10";"41";"4.76";"74.13";"3";"1";"0";"4";"N";"0.43";"13.56";"1.60";"5.16";"5.16";"3";"MOL";"0";"32";"6";"1";"0";"486.0684";"-0.88";"NEUTRAL";"C23H20Cl2N4O2S";"CN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1";"AXJQVVLKUYCICH-OAQYLSRUSA-N"
"CHEMBL641";"ATOMOXETINE";"ATOMOXETINE|Atomoxetine|Strattera";"Small molecule";"4.0";"255.36";"40";"165";"3.72";"21.26";"2";"1";"0";"6";"N";"0.85";"None";"9.80";"3.81";"1.46";"2";"MOL";"0";"19";"2";"1";"0";"255.1623";"-0.06";"BASE";"C17H21NO";"CNCC[C@@H](Oc1ccccc1C)c1ccccc1";"VHGCDTVCOLNTBX-QGZVFWFLSA-N"
"CHEMBL4297559";"HILTONOL";"HILTONOL|POLY ICLC|POLY(ICLC)|POLY-ICLC";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108939";"CHOLERA VACCINE";"CHOLERA VACCINE|CHOLERA VACCINE CVD 103-HGR|CHOLERA VACCINE LIVE ORAL|CHOLERA, LIVE ATTENUATED|CVD 103-HGR|CVD HGR 103 VACCINE|PXVX-0200|VAXCHORA";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2109072";"FIBRINOGEN, HUMAN";"EVARREST|FACTOR I (FIBRINOGEN)|FACTOR I HUMAN|FIBRINOGEN|FIBRINOGEN (HUMAN)|FIBRINOGEN CONCENTRATE (HUMAN)|FIBRINOGEN CONCENTRATE HUMAN|FIBRINOGEN HUMAN|FIBRINOGEN HUMAN PLASMA-DERIVED|FIBRINOGEN, HUMAN|Fibrogen|HAEMOCOMPLETTAN P|HUMAN FIBRINOGEN|PARENOGEN|RAPLIXA";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2107882";"RELAXIN";"Cervilaxin|PIG RELAXIN|PORCINE RELAXIN|RELAXIN|RELAXIN (SWINE)|RELAXIN PORCINE|RELAXIN SUS SCROFA|Releasin";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL306823";"SODIUM DICHLOROACETATE";"CMI X-11S|CPC-211|Ceresine|DCA|DCA SODIUM|NSC-744479|SODIUM DICHLOROACETATE";"Small molecule";"4.0";"150.92";"26";"96";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"149.9251";"None";"None";"C2HCl2NaO2";"O=C([O-])C(Cl)Cl.[Na+]";"LUPNKHXLFSSUGS-UHFFFAOYSA-M"
"CHEMBL440";"THIAMYLAL";"NSC-120815|THIAMYLAL|Thiamylal";"Small molecule";"4.0";"254.35";"5";"10";"1.52";"58.20";"3";"2";"0";"5";"N";"0.44";"7.20";"None";"2.92";"2.52";"0";"MOL";"0";"17";"4";"2";"0";"254.1089";"0.30";"NEUTRAL";"C12H18N2O2S";"C=CCC1(C(C)CCC)C(=O)NC(=S)NC1=O";"XLOMZPUITCYLMJ-UHFFFAOYSA-N"
"CHEMBL4297828";"SHR-1316";"ADEBRELIMAB|HTI-1088|SHR-1316";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1232993";"GADOLINIUM";"GADOLINIUM";"Small molecule";"2.0";"157.25";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"1";"None";"None";"None";"None";"157.9241";"None";"None";"Gd";"";""
"CHEMBL2362410";"LANDIOLOL HYDROCHLORIDE";"LANDIOLOL HYDROCHLORIDE|Landiolol hydrochloride|ONO 1101 HYDROCHLORIDE|ONO-1101 HYDROCHLORIDE|ONOACT";"Small molecule";"3.0";"546.06";"5";"12";"0.69";"127.82";"9";"3";"1";"13";"N";"0.26";"None";"8.79";"0.35";"-1.05";"1";"MOL";"-1";"36";"11";"3";"2";"509.2737";"-0.54";"BASE";"C25H40ClN3O8";"CC1(C)OC[C@@H](COC(=O)CCc2ccc(OC[C@@H](O)CNCCNC(=O)N3CCOCC3)cc2)O1.Cl";"DLPGJHSONYLBKP-IKGOIYPNSA-N"
"CHEMBL768";"ESMOLOL";"ASL-8052-001|ESMOLOL|Esmolol";"Small molecule";"4.0";"295.38";"122";"662";"1.53";"67.79";"5";"2";"0";"9";"N";"0.68";"None";"9.67";"1.82";"-0.40";"1";"MOL";"0";"21";"5";"2";"0";"295.1784";"-0.24";"BASE";"C16H25NO4";"COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1";"AQNDDEOPVVGCPG-UHFFFAOYSA-N"
"CHEMBL192";"SILDENAFIL";"APHRODIL|HIP-0908|HIP0908|NIPATRA|PATREX|REVATIO|SILDENAFIL|SILDENAFIL ACTAVIS|SILDENAFIL RATIOPHARM|SILDENAFIL TEVA|Sildenafil|UK-92480|VIAGRA|VIZARSIN";"Small molecule";"4.0";"474.59";"191";"1562";"1.61";"113.42";"8";"1";"0";"7";"N";"0.55";"7.63";"5.98";"1.23";"1.16";"3";"MOL";"0";"33";"10";"1";"0";"474.2049";"-1.51";"NEUTRAL";"C22H30N6O4S";"CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12";"BNRNXUUZRGQAQC-UHFFFAOYSA-N"
"CHEMBL1200984";"AMLODIPINE MALEATE";"AMLODIPINE MALEATE|Amvaz|UK-48,340-11|UK-48340-11";"Small molecule";"4.0";"524.95";"";"";"2.27";"99.88";"7";"2";"0";"8";"N";"0.50";"None";"9.45";"1.64";"-0.37";"1";"MOL";"0";"28";"7";"3";"0";"408.1452";"-0.78";"BASE";"C24H29ClN2O9";"CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.O=C(O)/C=C\C(=O)O";"TZNOWAJJWCGILX-BTJKTKAUSA-N"
"CHEMBL1093458";"ENDOXIFEN";"4-HYDROXY-N-DESMETHYLTAMOXIFEN|ENDOXIFEN|N-DESMETHYL-4-HYDROXYTAMOXIFEN|NSC-749798|Z-ENDOXIFEN";"Small molecule";"3.0";"373.50";"18";"61";"5.36";"41.49";"3";"2";"1";"8";"N";"0.41";"9.12";"9.74";"4.92";"3.62";"3";"MOL";"0";"28";"3";"2";"1";"373.2042";"0.12";"BASE";"C25H27NO2";"CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1";"MHJBZVSGOZTKRH-IZHYLOQSSA-N"
"CHEMBL1614701";"SELUMETINIB";"ARRY-142886|ARRY-886|AZD-6244|AZD6244|SELUMETINIB|Selumetinib";"Small molecule";"4.0";"457.69";"1030";"1420";"3.53";"88.41";"6";"3";"0";"6";"N";"0.39";"10.26";"5.07";"4.27";"4.27";"3";"MOL";"0";"27";"7";"3";"0";"456.0000";"-1.23";"NEUTRAL";"C17H15BrClFN4O3";"Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21";"CYOHGALHFOKKQC-UHFFFAOYSA-N"
"CHEMBL2107832";"PIMASERTIB";"AS 703026|AS-703026|AS703026|EMD 1036239|EMD-1036239|G-02443714|MSC-1936369|MSC-1936369A|MSC-1936369B|MSC1936369A|MSC1936369A; AS703026; EMD 1036239|PIMASERTIB|Pimasertib";"Small molecule";"2.0";"431.20";"300";"319";"1.65";"94.48";"5";"4";"0";"6";"N";"0.52";"13.76";"3.72";"2.32";"2.32";"2";"MOL";"0";"23";"6";"4";"0";"431.0142";"-1.43";"NEUTRAL";"C15H15FIN3O3";"O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F";"VIUAUNHCRHHYNE-JTQLQIEISA-N"
"CHEMBL1368";"SODIUM PHOSPHATE, MONOBASIC";"E-339(I)|E339|INS NO.339(I)|INS-339(I)|Ionosol B|Ionosol MB|Ionosol T|MONOBASIC SODIUM PHOSPHATE|MONOSODIUM PHOSPHATE|MONOSODIUM PHOSPHATE, ANHYDROUS|SODIUM ACID PHOSPHATE|SODIUM BIPHOSPHATE|SODIUM BIPHOSPHATE, ANHYDROUS|SODIUM DIHYDROGEN PHOSPHATE|SODIUM ORTHOPHOSPHATE MONOBASIC|SODIUM PHOSPHATE MONOBASIC|SODIUM PHOSPHATE MONOBASIC (ANHYDROUS)|SODIUM PHOSPHATE, MONOBASIC|SODIUM PHOSPHATE, MONOBASIC ANHYDROUS|SODIUM PHOSPHATE, MONOBASIC, ANHYDROUS|SODIUM PHOSPHATE, MONOBASIC, MONOHYDRATE|SODIUM PHOSPHATE,MONOBASIC|SODIUM PRIMARY PHOSPHATE|Sodium Phosphate, Monobasic";"Small molecule";"4.0";"119.98";"5";"5";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"119.9588";"None";"None";"H2NaO4P";"O=P([O-])(O)O.[Na+]";"AJPJDKMHJJGVTQ-UHFFFAOYSA-M"
"CHEMBL1201108";"CONIVAPTAN HYDROCHLORIDE";"CI-1025|CONIVAPTAN HCL|CONIVAPTAN HYDROCHLORIDE|Vaprisol|YM-087|YM087";"Small molecule";"4.0";"535.05";"2";"4";"6.51";"78.09";"3";"2";"1";"4";"N";"0.30";"12.26";"6.56";"5.31";"5.25";"5";"MOL";"0";"38";"6";"2";"1";"498.2056";"-1.20";"NEUTRAL";"C32H27ClN4O2";"Cc1nc2c([nH]1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)CC2.Cl";"BTYHAFSDANBVMJ-UHFFFAOYSA-N"
"CHEMBL652";"FLECAINIDE";"FLECAINIDE|Flecainide|NSC-719273|THN-102 COMPONENT FLECAINIDE";"Small molecule";"4.0";"414.35";"44";"181";"3.44";"59.59";"4";"2";"0";"7";"N";"0.67";"13.68";"9.62";"3.19";"1.01";"1";"MOL";"0";"28";"5";"2";"0";"414.1378";"-0.90";"BASE";"C17H20F6N2O3";"O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F";"DJBNUMBKLMJRSA-UHFFFAOYSA-N"
"CHEMBL632";"BETAMETHASONE";"ALPHATREX|BETA-VAL|BETAMETHASONE|BETNELAN|Betasolan|Betatrex|Celestone|Dermabet|FLUBENISOLONE|Lotrisone|NSC-39470|SCH 4831|SCH-4831|Taclonex|Uticort|VISUBETA";"Small molecule";"4.0";"392.47";"151";"820";"1.90";"94.83";"5";"3";"0";"2";"N";"0.67";"12.42";"None";"1.68";"1.68";"0";"MOL";"0";"28";"5";"3";"0";"392.1999";"2.21";"NEUTRAL";"C22H29FO5";"C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO";"UREBDLICKHMUKA-DVTGEIKXSA-N"
"CHEMBL1098659";"WATER";"ADELHEID AQUA|ADELHEIDSQUELLE|AQUA ADELHEID|AQUA PRO INJECTIONE|AQUA PURIFICATA|AQUA STERILISATA PRO INJECTIONE|AQUA WIESBADEN|AQUA WILDBAD|B1217|NSC-147337|PUR-WASH|PURIFIED WATER|R-718|STERILE PURIFIED WATER|STERILE WATER|STERILE WATER FOR INHALATION|STERILE WATER FOR INJECTION|STERILE WATER FOR INJECTIONS|STERILE WATER FOR IRRIGATION|ULTREX II ULTRAPURE|WATER|WATER FOR HEMODIALYSIS|WATER FOR INHALATION, STERILE|WATER FOR INJECTION|WATER FOR INJECTIONS|WATER FOR IRRIGATION,STERILE|WATER PURIFIED|WATER, DEIONIZED|WATER, PURIFIED|WATER, PURIFIED STERILE|WATER, STERILE PURIFIED|WATER,BACTERIOSTATIC|WATER,BACTERIOSTATIC INJECTION|WATER,DEIONIZED|WATER,DISTILLED|WATER,PURIFIED|WATER,SANITIZED|WATER,STERILE|WIESBADEN|WIESBADEN AQUA|WILDBAD AQUA";"Small molecule";"4.0";"18.02";"3";"3";"-0.82";"31.50";"0";"0";"0";"0";"Y";"0.33";"None";"None";"-0.65";"-0.65";"0";"MOL";"0";"1";"1";"2";"0";"18.0106";"0.00";"NEUTRAL";"H2O";"O";"XLYOFNOQVPJJNP-UHFFFAOYSA-N"
"CHEMBL1874750";"CINEPAZIDE";"CINEPAZIDE|CINEPAZIDE MALEATE|MD 67350 FREE BASE|MD 67350 [AS MALEATE]|MD-67350 FREE BASE";"Small molecule";"4.0";"417.51";"3";"9";"1.49";"71.55";"6";"0";"0";"7";"N";"0.63";"None";"5.91";"0.67";"0.66";"1";"MOL";"0";"30";"8";"0";"0";"417.2264";"-0.73";"NEUTRAL";"C22H31N3O5";"COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC";"RCUDFXMNPQNBDU-VOTSOKGWSA-N"
"CHEMBL1201146";"NORETHINDRONE ACETATE";"Aygestin|NORETHIDRONE ACETATE|NORETHINDRONE ACETATE|NORETHISTERON ACETATE|NORETHISTERONE 17-ACETATE|NORETHISTERONE ACETATE|NORETHISTERONI ACETAS|NORETHYNYLTESTOSTERONE|NORLUTIN ACETATE|NSC-22844|Norlutate|SH-420";"Small molecule";"4.0";"340.46";"129";"566";"4.06";"43.37";"3";"0";"0";"1";"N";"0.53";"None";"None";"3.66";"3.66";"0";"MOL";"0";"25";"3";"0";"0";"340.2038";"1.97";"NEUTRAL";"C22H28O3";"C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C";"IMONTRJLAWHYGT-ZCPXKWAGSA-N"
"CHEMBL3989859";"TOCOPHEROL ACETATE";".ALPHA.-TOCOPHEROL ACETATE|AEC TOCOPHERYL ACETATE|ALPHA TOCOPHERYL ACETATE|ALPHA-TOCOPHEROL ACETATE|COPHEROL 1250 C|COVITOL 1100 C|E-TABS|E-VICOTRAT|EPHYNAL|JEEN VITAMIN E|TINODERM E|TOCOPHEROL ACETATE|TOCOPHEROL ACETATE, UNSPECIFIED|TOCOPHERYL|TOCOPHERYL ACETATE|TOCOPHERYL ACETATE,ALPHA|UNIVIT-E ACETATE|VITAMIN E ACETATE";"Small molecule";"4.0";"472.75";"6";"22";"9.06";"35.53";"3";"0";"1";"13";"N";"0.21";"None";"None";"10.42";"10.42";"1";"MOL";"0";"34";"3";"0";"1";"472.3916";"1.35";"NEUTRAL";"C31H52O3";"CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2";"ZAKOWWREFLAJOT-ADUHFSDSSA-N"
"CHEMBL2106217";"FENFLURAMINE HYDROCHLORIDE";"AHR-3002|DL-FENFLURAMINE HYDROCHLORIDE|FENFLURAMINE HCL|FENFLURAMINE HYDROCHLORIDE|FINTEPLA|GANAL|HHR-965|PONDERAX|PONDERAX PACAPS|Pondimin";"Small molecule";"4.0";"267.72";"1";"1";"3.25";"12.03";"1";"1";"0";"4";"N";"0.84";"None";"10.22";"3.47";"0.79";"1";"MOL";"0";"16";"1";"1";"0";"231.1235";"-0.98";"BASE";"C12H17ClF3N";"CCNC(C)Cc1cccc(C(F)(F)F)c1.Cl";"ZXKXJHAOUFHNAS-UHFFFAOYSA-N"
"CHEMBL1509";"DROSPIRENONE";"Angeliq|DROSPIRENONE|NSC-760103|SLYND|ZK 30595|ZK-30595";"Small molecule";"4.0";"366.50";"11";"55";"4.31";"43.37";"3";"0";"0";"0";"N";"0.60";"None";"None";"3.37";"3.37";"0";"MOL";"0";"27";"3";"0";"0";"366.2195";"2.50";"NEUTRAL";"C24H30O3";"C[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@@H]12";"METQSPRSQINEEU-HXCATZOESA-N"
"CHEMBL1275";"PERGOLIDE MESYLATE";"CELANCE|LY 127809|LY-127809|NSC-319773|NSC-758442|PERGOLIDE MESILATE|PERGOLIDE MESYLATE|PERGOLIDE METHANESULFONATE|Permax";"Small molecule";"4.0";"410.61";"39";"87";"4.27";"19.03";"2";"1";"0";"4";"N";"0.91";"None";"9.49";"4.23";"2.15";"2";"MOL";"0";"22";"2";"1";"0";"314.1817";"0.61";"BASE";"C20H30N2O3S2";"CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CS(=O)(=O)O";"UWCVGPLTGZWHGS-ZORIOUSZSA-N"
"CHEMBL1741";"CLARITHROMYCIN";"6-O-METHYLERYTHROMYCIN|A-56268|ABBOTT-56268|BIAXIN XL|Biaxin|Biaxin XL Pac|CLARIE XL|CLARITHROMYCIN|CLARITHROMYCIN IDENTITY|CLAROSIP|CYLLIND|Clarithromycin extended release|ERYTHROMYCIN, 6-O-METHYL-|FEBZIN XL|KLACID|KLARICID|KLARICID 500|KLARICID ADULT|KLARICID I.V.|KLARICID PAED|KLARICID XL|MACLADIN|MAVID|MYCIFOR XL|NSC-758704|Prevpac|TE-031|VECLAM|XETININ XL|ZECLAR";"Small molecule";"4.0";"747.96";"225";"3163";"2.44";"182.91";"14";"4";"2";"8";"N";"0.27";"12.46";"8.38";"3.24";"2.22";"0";"MOL";"0";"52";"14";"4";"2";"747.4769";"1.77";"NEUTRAL";"C38H69NO13";"CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O";"AGOYDEPGAOXOCK-KCBOHYOISA-N"
"CHEMBL2095209";"ICOSAPENT ETHYL";"AMR 101|AMR-101|AMR101|EICOSAPENTAENOIC ACID ETHYL ESTER|EPADEL|ETHYL ICOSAPENT|ETHYL ICOSAPENTATE|ICOSAPENT ETHYL|ICOSAPENT ETHYL ESTER|NSC-759597|TIMNODONIC ACID ETHYL ESTER|VASCEPA";"Small molecule";"4.0";"330.51";"";"";"6.47";"26.30";"2";"0";"1";"14";"N";"0.21";"None";"None";"6.73";"6.73";"0";"MOL";"0";"24";"2";"0";"1";"330.2559";"0.84";"None";"C22H34O2";"CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC";"SSQPWTVBQMWLSZ-AAQCHOMXSA-N"
"CHEMBL56021";"ACETYL-L-LEUCINE";"ACETYL-L-LEUCINE";"Small molecule";"3.0";"173.21";"12";"20";"0.62";"66.40";"2";"2";"0";"4";"N";"0.65";"4.20";"None";"0.49";"-2.54";"0";"MOL";"0";"12";"4";"2";"0";"173.1052";"0.16";"ACID";"C8H15NO3";"CC(=O)N[C@@H](CC(C)C)C(=O)O";"WXNXCEHXYPACJF-ZETCQYMHSA-N"
"CHEMBL278703";"ERTEBEREL";"ERTEBEREL|Erteberel|LY-500307|LY500307|SERBA-1";"Small molecule";"2.0";"282.34";"8";"36";"4.12";"49.69";"3";"2";"0";"1";"N";"0.83";"9.35";"None";"4.11";"4.11";"2";"MOL";"0";"21";"3";"2";"0";"282.1256";"1.40";"NEUTRAL";"C18H18O3";"Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CCC[C@@H]32)cc1";"XIESSJVMWNJCGZ-VKJFTORMSA-N"
"CHEMBL1471";"APREPITANT";"APREPITANT|CINVANTI|Emend|L-754,030|MK-0869|MK-869|NSC-748825";"Small molecule";"4.0";"534.43";"56";"256";"4.95";"83.24";"5";"2";"1";"6";"N";"0.44";"6.59";"3.63";"5.22";"4.51";"3";"MOL";"0";"37";"7";"2";"1";"534.1502";"-0.94";"NEUTRAL";"C23H21F7N4O3";"C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1";"ATALOFNDEOCMKK-OITMNORJSA-N"
"CHEMBL1200745";"OXPRENOLOL HYDROCHLORIDE";"APSOLOX|BA-39,089|BA-39089|LARACOR|OXPRENOLOL HCL|OXPRENOLOL HYDROCHLORIDE|OXYPRENIX EXCEL 160|PARITANE|SLOW-PREN|SLOW-TRASICOR|TRASICOR RET|Trasicor";"Small molecule";"4.0";"301.81";"7";"15";"1.99";"50.72";"4";"2";"0";"9";"N";"0.67";"None";"9.67";"2.17";"-0.06";"1";"MOL";"0";"19";"4";"2";"0";"265.1678";"-0.33";"BASE";"C15H24ClNO3";"C=CCOc1ccccc1OCC(O)CNC(C)C.Cl";"COAJXCLTPGGDAJ-UHFFFAOYSA-N"
"CHEMBL1232306";"DEUTERIUM OXIDE";"2H|DEUTERATED WATER|DEUTERIUM OXIDE|HEAVY WATER (D2O)|WATER-D SUB(2)";"Small molecule";"2.0";"20.03";"";"";"-0.82";"31.50";"0";"0";"0";"0";"Y";"0.33";"None";"None";"-0.65";"-0.65";"0";"MOL";"0";"1";"1";"2";"0";"18.0106";"0.00";"NEUTRAL";"H2O";"[2H]O[2H]";"XLYOFNOQVPJJNP-ZSJDYOACSA-N"
"CHEMBL512306";"[18F]D";"";"Small molecule";"2.0";"398.48";"8";"34";"3.77";"59.73";"5";"0";"0";"8";"N";"0.58";"None";"1.43";"3.05";"3.05";"3";"MOL";"0";"29";"6";"0";"0";"398.2118";"-1.77";"NEUTRAL";"C22H27FN4O2";"CCN(CC)C(=O)Cc1c(-c2ccc(OCCF)cc2)nn2c(C)cc(C)nc12";"FLZZFWBNYJNHMY-UHFFFAOYSA-N"
"CHEMBL3545311";"BRIGATINIB";"ALUNBRIG|AP-26113|AP26113|BRIGATINIB|Brigatinib";"Small molecule";"4.0";"584.11";"46";"233";"5.09";"85.86";"9";"2";"2";"8";"N";"0.35";"12.88";"8.48";"3.66";"2.49";"3";"MOL";"0";"40";"9";"2";"2";"583.2591";"-1.32";"NEUTRAL";"C29H39ClN7O2P";"COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1";"AILRADAXUVEEIR-UHFFFAOYSA-N"
"CHEMBL1732";"DIHYDROERGOTAMINE";"9,10-DIHYDROERGOTAMINE|DIHYDROERGOTAMINE|Dihydroergotamine|MAP-0004|MAP0004|NEOMIGRAN";"Small molecule";"4.0";"583.69";"136";"357";"2.08";"118.21";"6";"3";"1";"4";"N";"0.43";"9.69";"8.39";"2.71";"1.84";"3";"MOL";"0";"43";"10";"3";"1";"583.2795";"0.83";"NEUTRAL";"C33H37N5O5";"CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21";"LUZRJRNZXALNLM-JGRZULCMSA-N"
"CHEMBL2107457";"ITOPRIDE";"ITOPRIDE|NSC-759643";"Small molecule";"3.0";"358.44";"1";"4";"2.57";"60.03";"5";"1";"0";"9";"N";"0.75";"None";"8.77";"2.32";"0.93";"2";"MOL";"0";"26";"6";"1";"0";"358.1893";"-1.12";"BASE";"C20H26N2O4";"COc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1OC";"QQQIECGTIMUVDS-UHFFFAOYSA-N"
"CHEMBL656";"OXYCODONE";"(-)-14-HYDROXYDIHYDROCODEINONE|14-HYDROXYDIHYDROCODEINONE|DIHYDRONE|IDS-NO-002|N02AA05|NSC-19043|OXICONE|OXYCODONE|OXYCODONE CII|OXYMORPHONE 3-METHYL ETHER|OxyContin|PAVINAL|PF-00345439|PROLADONE|PTI 821|PTI-821|REMOXY|XTAMPZA|XTAMPZA ER";"Small molecule";"4.0";"315.37";"34";"146";"1.05";"59.00";"5";"1";"0";"1";"N";"0.84";"13.57";"8.21";"1.03";"0.16";"1";"MOL";"0";"23";"5";"1";"0";"315.1471";"1.91";"NEUTRAL";"C18H21NO4";"COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314";"BRUQQQPBMZOVGD-XFKAJCMBSA-N"
"CHEMBL3527000";"E-7016";"E 7016|E-7016|E7016|GPI-21016";"Small molecule";"2.0";"349.39";"8";"27";"2.65";"78.45";"5";"2";"0";"2";"N";"0.58";"9.58";"7.72";"1.41";"1.03";"3";"MOL";"0";"26";"6";"2";"0";"349.1426";"-0.78";"NEUTRAL";"C20H19N3O3";"O=c1[nH]nc2c3c(cccc13)Oc1ccc(CN3CCC(O)CC3)cc1-2";"HAVFFEMDLROBGI-UHFFFAOYSA-N"
"CHEMBL787";"MONTELUKAST";"BRONDILAT|MK-476|MONTELUKAST|Montelukast|SINGULAIR";"Small molecule";"4.0";"586.20";"126";"398";"8.95";"70.42";"4";"2";"2";"12";"N";"0.17";"4.40";"3.12";"8.49";"5.80";"4";"MOL";"0";"41";"4";"2";"2";"585.2104";"-0.21";"ACID";"C35H36ClNO3S";"CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1";"UCHDWCPVSPXUMX-TZIWLTJVSA-N"
"CHEMBL4651180";"PULRODEMSTAT";"";"Small molecule";"2.0";"451.48";"";"";"3.20";"97.17";"7";"1";"0";"4";"N";"0.65";"None";"9.48";"2.14";"0.10";"3";"MOL";"0";"33";"7";"2";"0";"451.1820";"-1.22";"BASE";"C24H23F2N5O2";"COc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)n(C)c2=O)cc1F";"NBAIXBAUHIQQGF-UHFFFAOYSA-N"
"CHEMBL3301594";"FOSTEMSAVIR";"BMS-663068|BMS-663068 FREE ACID|FOSTEMSAVIR";"Small molecule";"4.0";"583.50";"2";"3";"1.17";"182.21";"11";"2";"2";"8";"N";"0.17";"1.75";"0.97";"-0.13";"-2.62";"4";"MOL";"0";"41";"15";"2";"2";"583.1580";"-0.80";"ACID";"C25H26N7O8P";"COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O";"SWMDAPWAQQTBOG-UHFFFAOYSA-N"
"CHEMBL1076263";"SETROBUVIR";"ANA-598|ANA598|RO-5466731|RO5466731|SETROBUVIR";"Small molecule";"2.0";"560.63";"7";"19";"2.98";"145.24";"7";"3";"1";"5";"N";"0.51";"5.50";"None";"0.78";"-1.12";"2";"MOL";"0";"38";"10";"3";"1";"560.1200";"-0.88";"ACID";"C25H25FN4O6S2";"CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3ccc(F)cc3)C1=O)N2";"DEKOYVOWOVJMPM-RLHIPHHXSA-N"
"CHEMBL4297390";"NM-404 I-124";"(124I)-CLR1404|124I-CLR1404|CLR-1404 I-124|I-124-CLR1404|IOPOFOSINE I-124|NM-404 I-124";"Small molecule";"2.0";"634.63";"";"";"8.28";"58.59";"4";"0";"2";"24";"N";"0.05";"1.88";"None";"5.65";"7.67";"1";"MOL";"0";"36";"5";"0";"2";"637.2757";"0.06";"ACID";"C29H53INO4P";"C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCCCCCCCc1ccc([124I])cc1";"ZOAIEFWMQLYMTF-PEHXSSJGSA-N"
"CHEMBL2105731";"ENCALERET SULFATE";"ENCALERET SULFATE|JIT-305|MK-5442|MK5442";"Small molecule";"2.0";"1144.17";"";"";"6.20";"78.79";"4";"3";"2";"11";"N";"0.28";"3.94";"9.61";"4.07";"4.07";"3";"MOL";"0";"36";"5";"3";"2";"513.2082";"-0.71";"ZWITTERION";"C58H70Cl2F2N2O13S";"Cc1cc(-c2ccccc2[C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc(Cl)c(F)c2)ccc1C(=O)O.Cc1cc(-c2ccccc2[C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc(Cl)c(F)c2)ccc1C(=O)O.O.O=S(=O)(O)O";"NOJBHZIZNPMQRT-CBASKZFISA-N"
"CHEMBL2103862";"BAVISANT";"BAVISANT|Bavisant|JNJ-31001074";"Small molecule";"2.0";"329.44";"1";"1";"1.44";"36.02";"4";"0";"0";"4";"N";"0.84";"None";"7.11";"1.31";"1.11";"1";"MOL";"0";"24";"5";"0";"0";"329.2103";"-1.65";"NEUTRAL";"C19H27N3O2";"O=C(c1ccc(CN2CCOCC2)cc1)N1CCN(C2CC2)CC1";"BGBVSGSIXIIREO-UHFFFAOYSA-N"
"CHEMBL4802147";"CH-1504 L-ISOMER";"CH-1504 L-ISOMER|CH-4051|L-CH 1504|L-M-TREX|L-MOBILETREX";"Small molecule";"2.0";"449.47";"";"";"1.79";"181.52";"7";"5";"0";"9";"N";"0.30";"3.60";"7.43";"0.41";"-2.84";"3";"MOL";"0";"33";"10";"7";"1";"449.1699";"-0.04";"ACID";"C23H23N5O5";"C=C(C[C@H](NC(=O)c1ccc(CCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)O)C(=O)O";"NAWXUBYGYWOOIX-SFHVURJKSA-N"
"CHEMBL1766";"DESOXIMETASONE";"A-41-304|A-41304|DESOXIMETASONE|DESOXYMETHASONE|HOE 304|HOE-304|J83.644C|NSC-759189|R 2113|R-2113|STIEDEX|STIEDEX LP|STIEDEX LPN|TOPICORT LP|Topicort";"Small molecule";"4.0";"376.47";"134";"332";"2.78";"74.60";"4";"2";"0";"2";"N";"0.78";"13.44";"None";"2.35";"2.35";"0";"MOL";"0";"27";"4";"2";"0";"376.2050";"2.23";"NEUTRAL";"C22H29FO4";"C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO";"VWVSBHGCDBMOOT-IIEHVVJPSA-N"
"CHEMBL181932";"OTERACIL";"5-AZAOROTIC ACID|ALLANTOXANIC ACID|OTERACIL|OXONIC ACID";"Small molecule";"3.0";"157.08";"5";"6";"-1.84";"115.91";"4";"3";"0";"1";"N";"0.44";"2.14";"None";"-1.18";"-6.44";"1";"MOL";"0";"11";"7";"3";"0";"157.0124";"-0.23";"ACID";"C4H3N3O4";"O=C(O)c1nc(=O)[nH]c(=O)[nH]1";"RYYCJUAHISIHTL-UHFFFAOYSA-N"
"CHEMBL4297371";"PCS-499";"CTP-499|DEUTERATED S-LISOFYLLINE|PCS-499|PCS499";"Small molecule";"2.0";"285.36";"";"";"-0.02";"82.05";"7";"1";"0";"5";"N";"0.78";"None";"None";"0.20";"0.20";"2";"MOL";"0";"20";"7";"1";"0";"280.1535";"-0.59";"NEUTRAL";"C13H20N4O3";"[2H]C([2H])([2H])[C@H](O)C([2H])([2H])CCCn1c(=O)c2c(ncn2C)n(C)c1=O";"NSMXQKNUPPXBRG-WHPHVCHMSA-N"
"CHEMBL1715";"PIOGLITAZONE HYDROCHLORIDE";"Actos|DIABIOM|GLIDIPION|GLIZOFAR|NSC-758876|PIOGLITAZONE (AS HYDROCHLORIDE)|PIOGLITAZONE HCL|PIOGLITAZONE HYDROCHLORIDE|PIOMED|STR-001|U-72107A";"Small molecule";"4.0";"392.91";"24";"50";"3.16";"68.29";"5";"1";"0";"7";"N";"0.83";"6.66";"5.60";"3.33";"2.74";"2";"MOL";"0";"25";"5";"1";"0";"356.1195";"-0.47";"NEUTRAL";"C19H21ClN2O3S";"CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1.Cl";"GHUUBYQTCDQWRA-UHFFFAOYSA-N"
"CHEMBL1256472";"CYTARABINE HYDROCHLORIDE";"CYTARABINE HCL|CYTARABINE HYDROCHLORIDE|CYTOSINE ARABINOSIDE HYDROCHLORIDE|NSC-63878|U-19920A";"Small molecule";"3.0";"279.68";"23";"44";"-2.56";"130.83";"8";"4";"0";"2";"N";"0.45";"12.55";"None";"-2.80";"-2.80";"1";"MOL";"0";"17";"8";"5";"0";"243.0855";"1.65";"NEUTRAL";"C9H14ClN3O5";"Cl.Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1";"KCURWTAZOZXKSJ-JBMRGDGGSA-N"
"CHEMBL416";"METHOXSALEN";"8-METHOXSALEN|8-METHOXYPSORALEN|8-MOP|DELTASORALEN|MELADININE|METHOXSALEN|METOXALEN|Methoxsalen|NSC-45923|OXSORALEN-ULTRA|OXYPSORALEN|Oxsoralen|PUVALEN|PUVASORALEN-8|SM-88 COMPONENT METHOXSALEN|UVADEX|VITPSO|XANTHOTOXIN";"Small molecule";"4.0";"216.19";"250";"754";"2.55";"52.58";"4";"0";"0";"1";"N";"0.59";"None";"None";"1.78";"1.78";"3";"MOL";"0";"16";"4";"0";"0";"216.0423";"1.26";"NEUTRAL";"C12H8O4";"COc1c2occc2cc2ccc(=O)oc12";"QXKHYNVANLEOEG-UHFFFAOYSA-N"
"CHEMBL550495";"METHYLENE BLUE";"BASIC BLUE 9 TRIHYDRATE|C.I. 52015|C.I. BASIC BLUE 9 TRIHYDRATE|CI 52015|CI-52015|METHYLENE BLUE|METHYLENE BLUE TRIHYDRATE|METHYLTHIONINE CHLORIDE|METHYLTHIONINE HYDROCHLORIDE|METHYLTHIONINIUM CHLORIDE|NSC-215213|NSC-617593|NSC-759135|PROVAYBLUE|TRX0014|UROLENE BLUE";"Small molecule";"4.0";"373.91";"38";"88";"2.50";"19.14";"3";"0";"0";"1";"Y";"0.51";"None";"3.14";"-0.62";"-0.62";"1";"MOL";"0";"20";"3";"0";"0";"284.1216";"-1.55";"NEUTRAL";"C16H24ClN3O3S";"CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.O.O.O.[Cl-]";"XQAXGZLFSSPBMK-UHFFFAOYSA-M"
"CHEMBL511099";"BICIFADINE";"BICIFADINE";"Small molecule";"3.0";"173.26";"6";"7";"1.86";"12.03";"1";"1";"0";"1";"Y";"0.68";"None";"10.60";"2.06";"-0.86";"1";"MOL";"0";"13";"1";"1";"0";"173.1204";"0.78";"BASE";"C12H15N";"Cc1ccc(C23CNCC2C3)cc1";"OFYVIGTWSQPCLF-UHFFFAOYSA-N"
"CHEMBL1643";"RIBAVIRIN";"COTRONAK|Copegus|NSC-163039|RIBAVARIN|RIBAVIRIN|RIBAVIRIN BIOPARTNERS|RIBAVIRIN MYLAN|RIBAVIRIN TEVA|Rebetol|RibaPak|Ribasphere|Ribofluranosyl Carboxamide|SCH 18908|SCH-18908|TRIBAVIRIN|Tribavirin|VIRAZID|Viramid|Virazole";"Small molecule";"4.0";"244.21";"322";"3555";"-3.01";"143.72";"8";"4";"0";"3";"N";"0.44";"11.88";"None";"-2.77";"-2.77";"1";"MOL";"0";"17";"9";"5";"0";"244.0808";"0.69";"NEUTRAL";"C8H12N4O5";"NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1";"IWUCXVSUMQZMFG-AFCXAGJDSA-N"
"CHEMBL1794791";"OXALOACETATE";"ANHYDROUS ENOL-OXALOACETATE|BIOEPG|NSC-77688|OXALOACETATE|OXALOACETIC ACID|OXOSUCCINIC ACID";"Small molecule";"2.0";"132.07";"5";"12";"-0.89";"91.67";"3";"2";"0";"3";"N";"0.38";"2.41";"None";"-0.04";"-6.92";"0";"MOL";"0";"9";"5";"2";"0";"132.0059";"1.09";"ACID";"C4H4O5";"O=C(O)CC(=O)C(=O)O";"KHPXUQMNIQBQEV-UHFFFAOYSA-N"
"CHEMBL2062259";"VARENICLINE TARTRATE";"CHAMPIX|CP-526,555-18|CP-526555-18|Chantix|TYRVAYA|VARENICLINE TARTRATE";"Small molecule";"4.0";"361.35";"6";"8";"1.80";"37.81";"3";"1";"0";"0";"Y";"0.72";"None";"9.73";"1.01";"-1.27";"2";"MOL";"0";"16";"3";"1";"0";"211.1109";"0.25";"BASE";"C17H19N3O6";"O=C(O)C(O)C(O)C(=O)O.c1cnc2cc3c(cc2n1)C1CNCC3C1";"TWYFGYXQSYOKLK-UHFFFAOYSA-N"
"CHEMBL86";"METOCLOPRAMIDE";"Clopra|Clopra-'Yellow'|ELIETEN|METHOXYCLOPRAMIDE|METOCLOPRAMIDE|Maxolon|Metoclopramide|Reglan|TERPERAN";"Small molecule";"4.0";"299.80";"179";"832";"2.00";"67.59";"4";"2";"0";"7";"N";"0.76";"None";"9.04";"1.40";"-0.25";"1";"MOL";"0";"20";"5";"3";"0";"299.1401";"-1.54";"BASE";"C14H22ClN3O2";"CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC";"TTWJBBZEZQICBI-UHFFFAOYSA-N"
"CHEMBL1201353";"DEXCHLORPHENIRAMINE";"CHLORPHENAMINE, (S)-|CHLORPHENIRAMINE D-FORM|CHLORPHENIRAMINE, (S)-|CHLORPHENIRAMINE, D-|DAPRITON|DEXCHLORPHENIRAMINE";"Small molecule";"4.0";"274.80";"130";"781";"3.82";"16.13";"2";"0";"0";"5";"N";"0.82";"None";"9.47";"3.58";"1.52";"2";"MOL";"0";"19";"2";"0";"0";"274.1237";"-1.38";"BASE";"C16H19ClN2";"CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1";"SOYKEARSMXGVTM-HNNXBMFYSA-N"
"CHEMBL1572";"NETILMICIN";"NETILMICIN|NETIRA|NSC-759586|Netilmicin";"Small molecule";"4.0";"475.59";"152";"1362";"-3.20";"199.73";"12";"8";"2";"8";"N";"0.18";"12.55";"9.80";"-3.53";"-10.64";"0";"MOL";"0";"33";"12";"11";"2";"475.3006";"1.98";"BASE";"C21H41N5O7";"CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O";"CIDUJQMULVCIBT-MQDUPKMGSA-N"
"CHEMBL254316";"RALTEGRAVIR";"ISENTRESS|MK-0518|RALTEGRAVIR";"Small molecule";"4.0";"444.42";"46";"714";"0.91";"152.24";"9";"3";"0";"6";"N";"0.51";"7.02";"None";"-0.39";"-0.92";"3";"MOL";"0";"32";"11";"3";"1";"444.1557";"-1.08";"NEUTRAL";"C20H21FN6O5";"Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1";"CZFFBEXEKNGXKS-UHFFFAOYSA-N"
"CHEMBL121";"ROSIGLITAZONE";"AVANDIA|Avandamet|Avandaryl|Avandia|BRL-49653|GAUDIL|NSC-758698|REZULT|ROSIGLITAZONE|ROSIGLIZOLE|ROSVEL|Rosiglitazone|TDZ-01";"Small molecule";"4.0";"357.44";"259";"2550";"2.49";"71.53";"6";"1";"0";"7";"N";"0.82";"6.84";"6.23";"2.45";"2.21";"2";"MOL";"0";"25";"6";"1";"0";"357.1147";"-0.93";"NEUTRAL";"C18H19N3O3S";"CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1";"YASAKCUCGLMORW-UHFFFAOYSA-N"
"CHEMBL2062266";"DIHYDROCODEINE BITARTRATE";"CODEINE, DIHYDRO-, TARTRATE (1:1)|DF 118|DF-118|DIHYDROCODEINE BITARTRATE|DIHYDROCODEINE BITARTRATE CII|DIHYDROCODEINE HYDROGEN TARTRATE|DIHYDROCODEINE PHOSPHATE|DIHYDROCODEINE TARTRATE|DIHYDRONEOPINE|DROCODE|NSC-117857";"Small molecule";"4.0";"451.47";"";"";"1.73";"41.93";"4";"1";"0";"1";"N";"0.86";"None";"9.33";"1.55";"-0.38";"1";"MOL";"0";"22";"4";"1";"0";"301.1678";"1.97";"BASE";"C22H29NO9";"COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341.O=C(O)C(O)C(O)C(=O)O";"ZGSZBVAEVPSPFM-FFHNEAJVSA-N"
"CHEMBL279816";"TRICHLOROETHYLENE";"ANAMENTH|Chlorylen|DENSINFLUAT|GERMALGENE|NARKOSOID|TRICHLOROETHENE|TRICHLOROETHYLENE|TRILENE|WESTROSOL";"Small molecule";"4.0";"131.39";"18";"197";"2.50";"0.00";"0";"0";"0";"0";"Y";"0.47";"None";"None";"2.18";"2.18";"0";"MOL";"0";"5";"0";"0";"0";"129.9144";"0.51";"None";"C2HCl3";"ClC=C(Cl)Cl";"XSTXAVWGXDQKEL-UHFFFAOYSA-N"
"CHEMBL1976040";"ADAVOSERTIB";"ADAVOSERTIB|AZD 1775|AZD-1775|AZD1775|MK-1775|MK1775";"Small molecule";"2.0";"500.61";"344";"1250";"2.89";"104.34";"10";"2";"1";"7";"N";"0.37";"13.69";"7.96";"3.17";"2.51";"4";"MOL";"0";"37";"10";"2";"1";"500.2648";"-1.23";"NEUTRAL";"C27H32N8O2";"C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1";"BKWJAKQVGHWELA-UHFFFAOYSA-N"
"CHEMBL1200920";"ISOETHARINE HYDROCHLORIDE";"ASTHMALITAN|BETA-2|Bronkosol|DL-ISOETHARINE HYDROCHLORIDE|ISOETARINE HYDROCHLORIDE|ISOETHARINE HCL|ISOETHARINE HYDROCHLORIDE|ISOETHARINE HYDROCHLORIDE S/F|NUMOTAC";"Small molecule";"4.0";"275.78";"";"";"1.91";"72.72";"4";"4";"0";"5";"N";"0.59";"10.01";"9.01";"1.05";"-0.22";"1";"MOL";"0";"17";"4";"4";"0";"239.1521";"0.58";"BASE";"C13H22ClNO3";"CCC(NC(C)C)C(O)c1ccc(O)c(O)c1.Cl";"MUFDLGGSOCHQOC-UHFFFAOYSA-N"
"CHEMBL290106";"BITHIONOL";"BITHIN|BITHIONOL|Lorothidol|NSC-47129";"Small molecule";"4.0";"356.06";"194";"965";"5.86";"40.46";"3";"2";"1";"2";"N";"0.71";"4.89";"None";"5.97";"3.98";"2";"MOL";"0";"19";"2";"2";"1";"353.8843";"-0.45";"ACID";"C12H6Cl4O2S";"Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O";"JFIOVJDNOJYLKP-UHFFFAOYSA-N"
"CHEMBL1671";"PROPRANOLOL HYDROCHLORIDE";"ANGILOL|APSOLOL|AVLOCARDYL|AY 64043|AY-64043|BEDRANOL|BEDRANOL S.R.|BERKOLOL|BETA-PROGRANE MR|BETADUR CR|CARDINOL|DUPROMEX|HALF BETA-PROGRANE MR|HALF PROPANIX LA|HALF PROPATARD LA|HALF-BEPRANE CR|HALF-BETADUR CR|HALF-INDERAL LA|HEMANGEOL|ICI 45520|ICI-45520|INDERAL LA|INNOPRAN XL|Inderal|Innopran|LEDERPRONOL|LOPRANOL LA|NSC-91523|PROBETA LA|PROPANIX LA|PROPANIX-10|PROPANIX-160|PROPANIX-160 SR|PROPANIX-40|PROPANIX-80|PROPATARD LA|PROPRANOLOL HYDROCHLORIDE|PROPRANOLOL HYDROCHLORIDE INTENSOL|RAPRANOL SR|SLO-BLOK|SLO-PRO|SLOPROLOL|SYPROL|Sagittol|Tesnol";"Small molecule";"4.0";"295.81";"68";"199";"2.58";"41.49";"3";"2";"0";"6";"N";"0.84";"None";"9.67";"2.58";"0.36";"2";"MOL";"0";"19";"3";"2";"0";"259.1572";"-0.47";"BASE";"C16H22ClNO2";"CC(C)NCC(O)COc1cccc2ccccc12.Cl";"ZMRUPTIKESYGQW-UHFFFAOYSA-N"
"CHEMBL1697";"DILTIAZEM HYDROCHLORIDE";"ADIZEM|ADIZEM-60|ADIZEM-SR|ADIZEM-XL|ALTIAZEM|ANGIOZEM 60|ANGIOZEM CR 120|ANGIOZEM CR 90|ANGITIL SR 120|ANGITIL SR 180|ANGITIL SR 90|ANGITIL XL 240|ANGITIL XL 300|ANOHEAL|BI-CARZEM SR|BI-CARZEM XL|BRITIAZIM|CALAZEM|CALCICARD|CALCICARD CR|CARDIZEM CD|CARDIZEM LA|CARDIZEM SR|CARTIA|CARTIA XT|CRD-401|Cardizem|DELTAZEN|DILACOR XR|DILADEL|DILCARDIA SR|DILCARDIA XL|DILPRAL|DILRENE|DILT-CD|DILTIAZEM HCL|DILTIAZEM HYDROCHLORIDE|DILTIAZEM HYDROCHLORIDE IN DEXTROSE 5%|DILTZAC|DILZEM|DILZEM SR 120|DILZEM SR 60|DILZEM SR 90|DILZEM XL 120|DILZEM XL 180|DILZEM XL 240|DILZENE|DISOGRAM SR|Dilacor|HORIZEM SR 120|HORIZEM SR 60|HORIZEM SR 90|KENTIAZEM|KENZEM SR|MASDIL|NSC-759576|OPTIL|OPTIL SR 120|OPTIL SR 180|OPTIL SR 90|OPTIL XL 240|OPTIL XL 300|RETALZEM 60|RG 83606|RG-83606|SLOZEM|SLOZEM 120|SLOZEM 180|SLOZEM 240|TAZTIA|TAZTIA XT|TIAMEX|TILDIEM|TILDIEM LA 200|TILDIEM LA 300|TILDIEM RET 120|TILDIEM RET 90|Tiazac|UARD 120XL|UARD 180XL|UARD 240XL|UARD 300XL|VIAZEM XL|ZEMRET 180 XL|ZEMRET 240 XL|ZEMRET 300 XL|ZEMTARD 120 XL|ZEMTARD 180 XL|ZEMTARD 240 XL|ZEMTARD 300 XL|ZILDEN|ZILDIL SR";"Small molecule";"4.0";"450.99";"33";"70";"3.37";"59.08";"6";"0";"0";"6";"N";"0.68";"12.86";"8.18";"2.73";"1.89";"2";"MOL";"0";"29";"6";"0";"0";"414.1613";"-0.13";"NEUTRAL";"C22H27ClN2O4S";"COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1.Cl";"HDRXZJPWHTXQRI-BHDTVMLSSA-N"
"CHEMBL2106939";"POLIHEXANIDE";"COSMOCIL CQ|LAVASEPT|MICROCARE MBG|POLIHEXANIDE|POLIHEXANIDE HYDROCHLORIDE|POLY(HEXAMETHYLENEBIGUANIDE)|POLYHEXAMETHYLENE BIGUANIDE|POLYHEXANIDE|PURISTA|VANTOCIL";"Small molecule";"4.0";"185.27";"";"";"0.57";"97.78";"2";"5";"0";"5";"N";"0.25";"None";"11.97";"1.03";"-3.53";"0";"MOL";"0";"13";"5";"6";"1";"185.1640";"0.21";"BASE";"C8H19N5";"CCCCCCNC(=N)NC(=N)N";"VAZJLPXFVQHDFB-UHFFFAOYSA-N"
"CHEMBL474579";"CEFOTETAN";"CEFOTETAN|Cefotan|ICI 156,834|ICI-156,834|ICI-156834|NSC-760045";"Small molecule";"4.0";"575.63";"74";"323";"-1.40";"219.93";"14";"4";"2";"9";"N";"0.07";"3.03";"None";"-0.38";"-7.10";"1";"MOL";"0";"36";"15";"5";"2";"575.0021";"-0.72";"ACID";"C17H17N7O8S4";"CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21";"SRZNHPXWXCNNDU-IXOPCIAXSA-N"
"CHEMBL19215";"METERGOLINE";"FI 6337|FI-6337|LISERDOL|MCE|METERGOLINE|NSC-755878";"Small molecule";"4.0";"403.53";"190";"505";"4.06";"46.50";"4";"1";"0";"4";"N";"0.71";"None";"8.22";"3.99";"3.11";"3";"MOL";"0";"30";"5";"1";"0";"403.2260";"0.33";"NEUTRAL";"C25H29N3O2";"CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21";"WZHJKEUHNJHDLS-QTGUNEKASA-N"
"CHEMBL453";"SULFISOXAZOLE";"Entusil|Eryzole|Gantrisin|NSC-13120|NSC-683536|Neazolin|Pediazole|SOSOL|SOXAZOLE|SULFAFURAZOLE|SULFALAR|SULFISOXAZOLE|SULPHAFURAZOLE|SULSOXIN|Sulfafurazole|Sulfisoxazole|Sulphafurazole";"Small molecule";"4.0";"267.31";"151";"860";"1.67";"98.22";"5";"2";"0";"3";"N";"0.82";"5.80";"2.17";"0.73";"-0.14";"2";"MOL";"0";"18";"6";"3";"0";"267.0678";"-1.82";"ACID";"C11H13N3O3S";"Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C";"NHUHCSRWZMLRLA-UHFFFAOYSA-N"
"CHEMBL4594271";"BEROTRALSTAT";"BCX-7353|BCX7353|BEROTRALSTAT";"Small molecule";"4.0";"562.57";"12";"52";"5.70";"108.76";"6";"3";"2";"9";"N";"0.23";"13.35";"9.29";"5.58";"2.83";"4";"MOL";"0";"41";"7";"4";"2";"562.2104";"-1.71";"BASE";"C30H26F4N6O";"N#Cc1cccc(C(NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1";"UXNXMBYCBRBRFD-UHFFFAOYSA-N"
"CHEMBL2103774";"TIBOLONE";"LIVIAL|NSC-759898|ORG OD 14|ORG-OD 14|TIBOLONE";"Small molecule";"4.0";"312.45";"118";"286";"3.88";"37.30";"2";"1";"0";"0";"N";"0.54";"None";"None";"3.10";"3.10";"0";"MOL";"0";"23";"2";"1";"0";"312.2089";"1.90";"NEUTRAL";"C21H28O2";"C#C[C@]1(O)CC[C@H]2[C@@H]3[C@H](C)CC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C";"WZDGZWOAQTVYBX-XOINTXKNSA-N"
"CHEMBL1639";"ALISKIREN";"ALISKIREN|Aliskiren|RASILEZ|SPP-100|SPP100";"Small molecule";"4.0";"551.77";"30";"200";"3.29";"146.13";"7";"4";"1";"19";"N";"0.19";"None";"9.57";"3.12";"1.00";"1";"MOL";"0";"39";"9";"6";"2";"551.3934";"0.21";"BASE";"C30H53N3O6";"COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC";"UXOWGYHJODZGMF-QORCZRPOSA-N"
"CHEMBL1742424";"CELIPROLOL HYDROCHLORIDE";"ACER-002|ACER002|CELECTOL|CELIPROLOL HCL|CELIPROLOL HYDROCHLORIDE|NSC-324509|SELECTOL|Selecor";"Small molecule";"4.0";"415.96";"2";"7";"2.89";"90.90";"5";"3";"0";"9";"N";"0.57";"13.55";"9.66";"1.50";"-0.72";"1";"MOL";"0";"27";"7";"3";"0";"379.2471";"-1.22";"BASE";"C20H34ClN3O4";"CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C(C)=O)c1.Cl";"VKJHTUVLJYWAEY-UHFFFAOYSA-N"
"CHEMBL1441059";"ALBUTEROL SULFATE";"ALBUTEROL SULFATE|ALBUTEROL SULPHATE|Accuneb|BUVENTOL|ECOVENT|HEXOTONAL|LOFTAN|NSC-289928|PROAIR DIGIHALER|PROAIR HFA|PROAIR RESPICLICK|PROVENTIL-HFA|Proair|Proventil|R03AC02|R03CC02|SALAMOL|SALBUMOL|SALBUTAMOL (AS SULFATE)|SALBUTAMOL SULFATE|SALBUTAMOL SULPHATE|SALBUTAMOLI SULFAS|SCH 13949W SULFATE|SCH 13949W SULPHATE|SCH-13949W SULFATE|SCH-13949W SULPHATE|SULBUTAMOL (AS SULPHATE)|SULTANOL|TORPEX|VENETLIN|VENTILASTIN|VENTOLIN HFA|VENTOLIN ROTACAPS|VOSPIRE|VOSPIRE ER|Ventolin|Volmax";"Small molecule";"4.0";"576.71";"11";"11";"1.31";"72.72";"4";"4";"0";"4";"N";"0.64";"10.12";"9.40";"0.34";"-1.32";"1";"MOL";"0";"17";"4";"4";"0";"239.1521";"0.56";"BASE";"C26H44N2O10S";"CC(C)(C)NCC(O)c1ccc(O)c(CO)c1.CC(C)(C)NCC(O)c1ccc(O)c(CO)c1.O=S(=O)(O)O";"BNPSSFBOAGDEEL-UHFFFAOYSA-N"
"CHEMBL35";"FUROSEMIDE";"ALUZINE 20|ALUZINE 40|ALUZINE 500|Aquamed|DIURESAL|DRYPTAL|Disal|FROOP|FRUMAX|FRUMIL|FRUSEMIDE|FRUSETIC|FRUSID|FRUSOL|FUROSEMIDE|FUROSEMIDUM|Frusemide|HYDROLED|LASIX RET|LB-502|LOGIRENE|Lasix|MARSEMIDE|MIRFAT|NSC-269420|OEDEMEX|RUSYDE|TENKOFRUSE";"Small molecule";"4.0";"330.75";"218";"2813";"1.89";"122.63";"5";"3";"0";"5";"N";"0.77";"4.25";"None";"1.75";"-1.25";"2";"MOL";"0";"21";"7";"4";"0";"330.0077";"-1.77";"ACID";"C12H11ClN2O5S";"NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl";"ZZUFCTLCJUWOSV-UHFFFAOYSA-N"
"CHEMBL1079";"TIZANIDINE";"TIZANIDINE|Tizanidine|Zanaflex";"Small molecule";"4.0";"253.72";"32";"133";"1.72";"62.20";"6";"2";"0";"1";"N";"0.81";"None";"7.49";"2.02";"1.68";"2";"MOL";"0";"16";"5";"2";"0";"253.0189";"-1.71";"NEUTRAL";"C9H8ClN5S";"Clc1ccc2nsnc2c1NC1=NCCN1";"XFYDIVBRZNQMJC-UHFFFAOYSA-N"
"CHEMBL754";"FOSCARNET SODIUM";"A-29622|EHB 776|EHB-776|FOSCARNET SODIUM|FOSCARNET SODIUM ANHYDROUS|FOSCARNET SODIUM HEXAHYDRATE|FOSCARNET SODIUM HYDRATE|FOSCARNET TRISODIUM HEXAHYDRATE|Foscavir|NSC-313410|NSC-758148";"Small molecule";"4.0";"191.95";"35";"66";"-0.16";"94.83";"2";"3";"0";"1";"N";"0.42";"-0.10";"None";"-0.83";"-7.58";"0";"MOL";"0";"7";"5";"3";"0";"125.9718";"0.92";"ACID";"CNa3O5P";"O=C([O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+]";"DFHAXXVZCFXGOQ-UHFFFAOYSA-K"
"CHEMBL65567";"CREATININE";"1-METHYLGLYCOCYAMIDINE|1-METHYLHYDANTOIN-2-IMIDE|CREATININE|KREATININUM|NSC-13123";"Small molecule";"3.0";"113.12";"24";"56";"-1.02";"56.19";"2";"2";"0";"0";"Y";"0.42";"10.45";"4.96";"-1.06";"-1.07";"0";"MOL";"0";"8";"4";"2";"0";"113.0589";"-0.32";"NEUTRAL";"C4H7N3O";"CN1CC(=O)NC1=N";"DDRJAANPRJIHGJ-UHFFFAOYSA-N"
"CHEMBL1201156";"NORTRIPTYLINE HYDROCHLORIDE";"38489|AVENTYL|Aventyl Hydrochloride|NORTRIPTYLINE HCL|NORTRIPTYLINE HYDROCHLORIDE|NSC-169453|Pamelor|Psychostyl";"Small molecule";"4.0";"299.85";"94";"146";"3.83";"12.03";"1";"1";"0";"3";"N";"0.83";"None";"10.47";"4.43";"1.58";"2";"MOL";"0";"20";"1";"1";"0";"263.1674";"0.35";"BASE";"C19H22ClN";"CNCCC=C1c2ccccc2CCc2ccccc21.Cl";"SHAYBENGXDALFF-UHFFFAOYSA-N"
"CHEMBL964";"DISULFIRAM";"Antabuse|DISULFIRAM|Disulfiram|ESPERAL|NSC-25953|ORA-102|ORA102";"Small molecule";"4.0";"296.55";"267";"2641";"3.62";"6.48";"4";"0";"0";"4";"N";"0.57";"None";"None";"4.16";"4.16";"0";"MOL";"0";"16";"2";"0";"0";"296.0509";"-0.74";"None";"C10H20N2S4";"CCN(CC)C(=S)SSC(=S)N(CC)CC";"AUZONCFQVSMFAP-UHFFFAOYSA-N"
"CHEMBL3039594";"GENTAMICIN SULFATE";"Apogen|BRISTAGEN|CIDOMYCIN|CIDOMYCIN INTRATHECAL|GARASOL|GENT-AK|GENT-OPHTAL|GENTACIDIN|GENTACIN|GENTAFAIR|GENTALLINE|GENTALYN|GENTAMICIN (AS SULFATE)|GENTAMICIN (AS SULPHATE)|GENTAMICIN (GENTAMYCIN SULFATE)|GENTAMICIN C COMPLEX SULFATE|GENTAMICIN SULFATE|GENTAMICIN SULFATE (SALT)|GENTAMICIN SULPHATE|GENTAMICIN SULPHATE (SALT)|GENTAMICINI SULFAS|GENTIBIOPTAL|GENTICIN|GENTICIN INTRATHECAL|GENTOCIN|GENTOGRAM|Garamycin|Genoptic|Gentak|LUGACIN|NSC-757042|NSC-82261|OPHTAGRAM|PANGRAM|REFOBACIN|SCH 9724|SCH-9724|SEPTOPAL|SULMYCIN|U-GENCIN";"Small molecule";"4.0";"1488.81";"24";"138";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1389.9018";"None";"None";"C60H125N15O25S";"CNC(C)[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H](N)C[C@@H]2N)O1.CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C(C)N)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O.CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O.O=S(=O)(O)O";"RDEIXVOBVLKYNT-VQBXQJRRSA-N"
"CHEMBL552659";"FLUNARIZINE HYDROCHLORIDE";"FLUNARIZINE (AS HYDROCHLORIDE)|FLUNARIZINE DIHYDROCH|FLUNARIZINE DIHYDROCHLORIDE|FLUNARIZINE HCL|FLUNARIZINE HYDROCHLORIDE|FLURIZIN|MIGARID-10|NSC-757807|R 14,950|R-14950|SIBELIUM";"Small molecule";"4.0";"477.43";"27";"56";"5.39";"6.48";"2";"0";"1";"6";"N";"0.54";"None";"7.22";"6.17";"5.94";"3";"MOL";"0";"30";"2";"0";"1";"404.2064";"-0.98";"NEUTRAL";"C26H28Cl2F2N2";"Cl.Cl.Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1";"RXKMOPXNWTYEHI-RDRKJGRWSA-N"
"CHEMBL2105970";"AMMONIUM BENZOATE";"AMMONIUM BENZOATE|AMMONIUM BENZOICUM|NSC-7918";"Small molecule";"4.0";"139.15";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"139.0633";"None";"None";"C7H9NO2";"N.O=C(O)c1ccccc1";"VWSRWGFGAAKTQG-UHFFFAOYSA-N"
"CHEMBL1519";"TRANDOLAPRIL";"GOPTEN|INDOLAPRIL|Mavik|NSC-758939|ODRIK|RU 44570|RU-44570|TRANDOLAPRIL|Trandolapril";"Small molecule";"4.0";"430.55";"20";"91";"2.77";"95.94";"5";"2";"0";"9";"N";"0.59";"3.80";"5.21";"1.95";"0.29";"1";"MOL";"0";"31";"7";"2";"0";"430.2468";"0.10";"ACID";"C24H34N2O5";"CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21";"VXFJYXUZANRPDJ-WTNASJBWSA-N"
"CHEMBL171679";"ASPARTAME";"APM|ASPARTAME|ASPARTAME (E951)|E-951|E951|INS NO.951|INS-951|METHYL ASPARTYLPHENYLALANATE|NSC-758953|NUTRASWEET|PAL SWEET|SC-18862|SLADEX|ZERO-CAL";"Small molecule";"3.0";"294.31";"23";"53";"-0.31";"118.72";"5";"3";"0";"7";"N";"0.59";"3.53";"8.53";"-2.22";"-2.25";"1";"MOL";"0";"21";"7";"4";"0";"294.1216";"0.26";"ZWITTERION";"C14H18N2O5";"COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O";"IAOZJIPTCAWIRG-QWRGUYRKSA-N"
"CHEMBL1569";"AMANTADINE HYDROCHLORIDE";"ADAMANTANAMINE HYDROCHLORIDE|AMANTADINE HCL|AMANTADINE HYDROCHLORIDE|EXP-105-1|GOCOVRI|LYSOVIR|MANTADINE|MANTADIX|NSC-83653|OSMOLEX|OSMOLEX ER|Symadine|Symmetrel";"Small molecule";"4.0";"187.71";"41";"69";"1.91";"26.02";"1";"1";"0";"0";"Y";"0.56";"None";"10.71";"1.47";"-1.38";"0";"MOL";"0";"11";"1";"2";"0";"151.1361";"0.55";"BASE";"C10H18ClN";"Cl.NC12CC3CC(CC(C3)C1)C2";"WOLHOYHSEKDWQH-UHFFFAOYSA-N"
"CHEMBL1611";"PHENYTOIN SODIUM";"5,5-DIPHENYLHYDANTOIN SODIUM SALT|ANTISACER|DIPHENYLAN SODIUM|DIPHENYLHYDANTOIN SODIUM|Dilantin|EXTENDED PHENYTOIN SODIUM|NSC-757274|PENTRAN|PHENYTEK|PHENYTEX|PHENYTOIN SODIUM|PHENYTOIN SODIUM EXTENDED|PHENYTOIN SODIUM FOR INJECTION|PHENYTOIN SODIUM SALT|PHENYTOIN SODIUM, EXTENDED|PHENYTOIN SODIUM, PROMPT|PHENYTOIN SODIUM,EXTENDED|PHENYTOIN SODIUM,PROMPT|PHENYTOINUM NATRICUM|PROMPT PHENYTOIN SODIUM|Phenytoin Sodium|TACOSAL";"Small molecule";"4.0";"274.25";"36";"64";"1.77";"58.20";"2";"2";"0";"2";"Y";"0.80";"8.49";"None";"2.15";"2.11";"2";"MOL";"0";"19";"4";"2";"0";"252.0899";"-0.27";"NEUTRAL";"C15H11N2NaO2";"O=C1N=C([O-])NC1(c1ccccc1)c1ccccc1.[Na+]";"FJPYVLNWWICYDW-UHFFFAOYSA-M"
"CHEMBL207538";"BREXANOLONE";"ALLOPREGNAN-3.ALPHA.-OL-20-ONE|ALLOPREGNANOLONE|ALLOTETRAHYDROPROGESTERONE|BREXANOLONE|SAGE-547|SGE-102|ZULRESSO";"Small molecule";"4.0";"318.50";"45";"193";"4.60";"37.30";"2";"1";"0";"1";"N";"0.77";"None";"None";"3.99";"3.99";"0";"MOL";"0";"23";"2";"1";"0";"318.2559";"2.21";"NEUTRAL";"C21H34O2";"CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C";"AURFZBICLPNKBZ-SYBPFIFISA-N"
"CHEMBL35228";"PYRONARIDINE";"MALARIDINE|PYRONARIDINE";"Small molecule";"3.0";"518.06";"25";"97";"6.09";"73.75";"7";"2";"2";"7";"N";"0.23";"7.96";"10.08";"4.22";"2.08";"4";"MOL";"0";"37";"7";"2";"2";"517.2245";"-0.83";"BASE";"C29H32ClN5O2";"COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1";"DJUFPMUQJKWIJB-UHFFFAOYSA-N"
"CHEMBL231779";"APIXABAN";"APIXABAN|BMS-562247|BMS-562247-01|ELIQUIS";"Small molecule";"4.0";"459.51";"23";"138";"2.70";"110.76";"6";"1";"0";"5";"N";"0.63";"13.07";"None";"1.83";"1.83";"3";"MOL";"0";"34";"9";"2";"0";"459.1907";"-1.04";"NEUTRAL";"C25H25N5O4";"COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1";"QNZCBYKSOIHPEH-UHFFFAOYSA-N"
"CHEMBL588";"FENOLDOPAM";"CARLACOR|FENOLDOPAM|Fenoldopam|SK&F-82526|SK-82526";"Small molecule";"4.0";"305.76";"35";"115";"2.73";"72.72";"4";"4";"0";"1";"N";"0.61";"8.12";"10.40";"1.92";"1.26";"2";"MOL";"0";"21";"4";"4";"0";"305.0819";"0.95";"BASE";"C16H16ClNO3";"Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1";"TVURRHSHRRELCG-UHFFFAOYSA-N"
"CHEMBL75880";"PERHEXILINE";"PERHEXILINE";"Small molecule";"4.0";"277.50";"133";"1916";"5.30";"12.03";"1";"1";"1";"4";"N";"0.74";"None";"10.58";"5.53";"2.62";"0";"MOL";"0";"20";"1";"1";"1";"277.2770";"0.31";"BASE";"C19H35N";"C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1";"CYXKNKQEMFBLER-UHFFFAOYSA-N"
"CHEMBL2447938";"OZONE";"OZONE|TRIATOMIC OXYGEN";"Small molecule";"3.0";"48.00";"";"";"-1.12";"51.43";"2";"0";"0";"0";"Y";"0.20";"-1.27";"None";"-0.21";"-2.59";"0";"MOL";"0";"3";"3";"0";"0";"47.9847";"-0.23";"ACID";"O3";"O=[O+][O-]";"CBENFWSGALASAD-UHFFFAOYSA-N"
"CHEMBL1094785";"CARMOTEROL";"CARMOTEROL|CHF 4226|CHF-4226|Carmoterol|QUINOTEROL|TA-2005";"Small molecule";"2.0";"368.43";"4";"8";"2.50";"94.58";"5";"4";"0";"7";"N";"0.51";"8.52";"9.76";"1.49";"0.53";"3";"MOL";"0";"27";"6";"4";"0";"368.1736";"0.22";"BASE";"C21H24N2O4";"COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1";"IHOXNOQMRZISPV-YJYMSZOUSA-N"
"CHEMBL257662";"ZD-6126";"ANG 453|ANG-453|AZD 6126|AZD-6126|ZD 6126|ZD-6126|ZD6126|ZM 445526|ZM-445526";"Small molecule";"2.0";"437.39";"1";"1";"2.97";"123.55";"6";"3";"0";"6";"N";"0.59";"1.79";"None";"1.68";"-1.43";"2";"MOL";"0";"30";"9";"3";"0";"437.1240";"0.86";"ACID";"C20H24NO8P";"COc1cc2c(c(OC)c1OC)-c1ccc(OP(=O)(O)O)cc1[C@@H](NC(C)=O)CC2";"UGBMEXLBFDAOGL-INIZCTEOSA-N"
"CHEMBL893";"DICLOXACILLIN";"BRL-1702|DICLOXACILLIN|Dicloxacillin|Dycill|Dynapen|Pathocil|R-13423";"Small molecule";"4.0";"470.33";"29";"235";"3.20";"112.74";"6";"2";"0";"4";"N";"0.66";"3.75";"None";"2.91";"-0.38";"2";"MOL";"0";"30";"8";"2";"0";"469.0266";"-0.31";"ACID";"C19H17Cl2N3O5S";"Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O";"YFAGHNZHGGCZAX-JKIFEVAISA-N"
"CHEMBL276832";"HYDRALAZINE";"HYDRALAZINE|HYDRALAZINE POLISTIREX|NSC-126699";"Small molecule";"4.0";"160.18";"159";"1054";"0.92";"63.83";"4";"2";"0";"1";"N";"0.48";"None";"8.88";"0.75";"-0.73";"2";"MOL";"0";"12";"4";"3";"0";"160.0749";"-1.58";"BASE";"C8H8N4";"NNc1nncc2ccccc12";"RPTUSVTUFVMDQK-UHFFFAOYSA-N"
"CHEMBL2364632";"SARECYCLINE";"P-005672|P005672|SARECYCLINE";"Small molecule";"4.0";"487.51";"1";"2";"0.11";"173.86";"10";"5";"0";"5";"N";"0.28";"2.94";"8.25";"-3.04";"-3.22";"1";"MOL";"0";"35";"11";"6";"2";"487.1955";"1.26";"ACID";"C24H29N3O8";"CON(C)Cc1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O";"PQJQFLNBMSCUSH-SBAJWEJLSA-N"
"CHEMBL3092650";"GSK239512";"GSK-239512|GSK-239512A|GSK239512";"Small molecule";"2.0";"377.49";"16";"50";"3.95";"45.67";"4";"0";"0";"4";"N";"0.81";"None";"9.40";"3.36";"1.37";"2";"MOL";"0";"28";"5";"0";"0";"377.2103";"-1.20";"BASE";"C23H27N3O2";"O=C1CCCN1c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1";"YFRBKEVUUCQYOW-UHFFFAOYSA-N"
"CHEMBL4298139";"SERDEXMETHYLPHENIDATE CHLORIDE";"KP415 Cl|SERDEXMETHYLPHENIDATE CHLORIDE";"Small molecule";"4.0";"535.98";"";"";"1.05";"146.35";"7";"3";"1";"9";"N";"0.34";"2.56";"None";"-2.69";"-2.92";"2";"MOL";"0";"36";"11";"3";"2";"500.2027";"-0.01";"ACID";"C25H30ClN3O8";"COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1C(=O)OC[n+]1cccc(C(=O)N[C@@H](CO)C(=O)O)c1.[Cl-]";"GONQEUJYYMYNMN-HWAJWLCKSA-N"
"CHEMBL2105774";"PREDNISOLONE STEAGLATE";"PREDNISOLONE 21-STEAROYLGLYCOLATE|PREDNISOLONE STEAGLATE|SINTISONE";"Small molecule";"4.0";"684.95";"";"";"7.91";"127.20";"8";"2";"2";"21";"N";"0.09";"12.61";"None";"8.71";"8.71";"0";"MOL";"0";"49";"8";"2";"2";"684.4601";"1.30";"NEUTRAL";"C41H64O8";"CCCCCCCCCCCCCCCCCC(=O)OCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C";"RBJROVWIRLFZFC-PNLFXGMVSA-N"
"CHEMBL3545155";"JI-101";"ANGIOGENESIS INHIBITOR JI-101|CGI-1842|JI-101";"Small molecule";"2.0";"466.34";"";"";"5.08";"94.20";"5";"3";"1";"5";"N";"0.38";"10.56";"7.27";"4.32";"4.09";"4";"MOL";"0";"30";"7";"4";"1";"465.0800";"-1.14";"NEUTRAL";"C22H20BrN5O2";"COc1ccc(Br)cc1NC(=O)Nc1cccc2c1ccn2Cc1ccnc(N)c1";"ZXBFYBLSJMEBEP-UHFFFAOYSA-N"
"CHEMBL2105729";"DABRAFENIB MESYLATE";"DABRAFENIB MESILATE|DABRAFENIB MESYLATE|GSK-2118436 METHANESULFONATE SALT|GSK-2118436B|GSK-2118436B MESYLATE|GSK-2118436B METHANESULFONATE SALT|GSK2118436B|GSK2118436B, METHANE SULFONATE SALT|METHANE SULFONATE SALT|TAFINLAR";"Small molecule";"4.0";"615.68";"";"";"5.36";"110.86";"7";"2";"2";"5";"N";"0.37";"7.16";"2.97";"5.46";"5.10";"4";"MOL";"0";"35";"7";"3";"2";"519.1011";"-1.24";"NEUTRAL";"C24H24F3N5O5S3";"CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1.CS(=O)(=O)O";"YKGMKSIHIVVYKY-UHFFFAOYSA-N"
"CHEMBL3989918";"INGENOL DISOXATE";"INGENOL DISOXATE|LEO 43204|LEO-43204|LEO43204";"Small molecule";"3.0";"499.60";"";"";"2.79";"130.09";"8";"3";"0";"5";"N";"0.42";"12.13";"0.46";"2.71";"2.71";"1";"MOL";"0";"36";"8";"3";"0";"499.2570";"2.37";"NEUTRAL";"C28H37NO7";"CCc1noc(CC)c1C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C";"GLIUZQUNUNICGS-XUBYYPQFSA-N"
"CHEMBL3889654";"LAROTRECTINIB";"ARRY-470|BAY-2757556|BAY2757556|LAROTRECTINIB|LOXO-101";"Small molecule";"4.0";"428.44";"15";"131";"2.95";"86.00";"6";"2";"0";"3";"N";"0.67";"10.94";"0.70";"2.44";"2.44";"3";"MOL";"0";"31";"8";"2";"0";"428.1772";"-1.76";"NEUTRAL";"C21H22F2N6O2";"O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@H](O)C1";"NYNZQNWKBKUAII-KBXCAEBGSA-N"
"CHEMBL1486";"TENOFOVIR DISOPROXIL FUMARATE";"GS-1278|GS-4331-05|GS-4331-05-|GSK-548470|GSK548470|PMPA|PMPA PRODRUG|PMPA Prodrug|PMPA-PRODRUG|TENOFOVIR|TENOFOVIR DF|TENOFOVIR DISOPROXIL FUMARATE|TENOFOVIRI DISOPROXILI FUMARAS|VIREA|Viread";"Small molecule";"4.0";"635.52";"21";"181";"3.04";"185.44";"15";"1";"2";"13";"N";"0.23";"None";"3.74";"2.65";"2.65";"2";"MOL";"0";"35";"15";"2";"2";"519.1730";"-0.16";"NEUTRAL";"C23H34N5O14P";"CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C.O=C(O)/C=C/C(=O)O";"VCMJCVGFSROFHV-WZGZYPNHSA-N"
"CHEMBL124162";"CAMPTOTHECIN-20-O-PROPIONATE";"Camptothecin-20-O-propionate";"Small molecule";"2.0";"404.42";"2";"34";"3.04";"87.49";"7";"0";"0";"3";"N";"0.49";"None";"3.07";"2.36";"2.36";"3";"MOL";"0";"30";"7";"0";"0";"404.1372";"0.96";"NEUTRAL";"C23H20N2O5";"CCC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1";"YCNIQYLWIPCLNY-QHCPKHFHSA-N"
"CHEMBL392149";"TECADENOSON";"CVT-510|TECADENOSON|Tecadenoson";"Small molecule";"2.0";"337.34";"18";"64";"-1.36";"134.78";"10";"4";"0";"4";"N";"0.53";"12.45";"4.68";"-1.89";"-1.89";"2";"MOL";"0";"24";"10";"4";"0";"337.1386";"0.86";"NEUTRAL";"C14H19N5O5";"OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O";"OESBDSFYJMDRJY-BAYCTPFLSA-N"
"CHEMBL4650329";"AFIMETORAN";"AFIMETORAN|BMS 986256|BMS-986256";"Small molecule";"2.0";"444.58";"";"";"4.28";"92.31";"5";"2";"0";"5";"N";"0.48";"None";"7.59";"4.26";"3.85";"4";"MOL";"0";"33";"7";"3";"0";"444.2638";"-0.86";"NEUTRAL";"C26H32N6O";"Cc1c(-c2[nH]c3ccc(C4CCN(CC(N)=O)CC4)cc3c2C(C)C)cn2ncnc2c1C";"SNFVHLQYHFQOEP-UHFFFAOYSA-N"
"CHEMBL1900528";"TIOTROPIUM";"BRALTUS|SPIRIVA|SPIRIVA RESPIMAT|TIOTROPIUM|TIOTROPIUM CATION|TIOTROPIUM ION";"Small molecule";"4.0";"392.52";"14";"46";"2.35";"59.06";"6";"1";"0";"4";"N";"0.49";"10.35";"None";"-1.76";"-1.75";"2";"MOL";"0";"26";"5";"1";"0";"392.0985";"0.51";"NEUTRAL";"C19H22NO4S2+";"C[N+]1(C)[C@@H]2C[C@@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12";"LERNTVKEWCAPOY-DZZGSBJMSA-N"
"CHEMBL1200769";"TRIPELENNAMINE CITRATE";"NSC-757360|TRIPELENNAMINE CITRATE|Tripelennamine citrate";"Small molecule";"4.0";"447.49";"7";"14";"2.65";"19.37";"3";"0";"0";"6";"N";"0.79";"None";"8.76";"3.20";"1.82";"2";"MOL";"0";"19";"3";"0";"0";"255.1735";"-1.23";"BASE";"C22H29N3O7";"CN(C)CCN(Cc1ccccc1)c1ccccn1.O=C(O)CC(O)(CC(=O)O)C(=O)O";"GGRBYIUPUOYRLQ-UHFFFAOYSA-N"
"CHEMBL529888";"GLIBORNURIDE";"GLIBORNURIDE|Glutril|RO 6-4563|RO-6-4563|RO-64563";"Small molecule";"4.0";"366.48";"2";"2";"2.17";"95.50";"4";"3";"0";"3";"N";"0.76";"4.32";"None";"2.48";"1.54";"1";"MOL";"0";"25";"6";"3";"0";"366.1613";"0.16";"ACID";"C18H26N2O4S";"Cc1ccc(S(=O)(=O)NC(=O)N[C@H]2[C@H]3CC[C@@](C)([C@H]2O)C3(C)C)cc1";"RMTYNAPTNBJHQI-LLDVTBCESA-N"
"CHEMBL2068724";"ACAMPROSATE CALCIUM";"ACAMPROSATE CALCIUM|CAMPRAL EC|Campral|NSC-759186|SN-102";"Small molecule";"4.0";"400.49";"3";"11";"-0.60";"83.47";"3";"2";"0";"4";"N";"0.45";"-0.88";"None";"-2.75";"-4.10";"0";"MOL";"0";"11";"5";"2";"0";"181.0409";"-0.59";"ACID";"C10H20CaN2O8S2";"CC(=O)NCCCS(=O)(=O)[O-].CC(=O)NCCCS(=O)(=O)[O-].[Ca+2]";"BUVGWDNTAWHSKI-UHFFFAOYSA-L"
"CHEMBL2104993";"VORTIOXETINE";"BRINTELLIX|LU AA21004|LU-AA21004|LUAA21004|VORTIOXETINE";"Small molecule";"4.0";"298.46";"9";"44";"3.86";"15.27";"3";"1";"0";"3";"N";"0.93";"None";"8.85";"4.76";"3.31";"2";"MOL";"0";"21";"2";"1";"0";"298.1504";"-1.11";"BASE";"C18H22N2S";"Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1";"YQNWZWMKLDQSAC-UHFFFAOYSA-N"
"CHEMBL1084172";"VILANTEROL TRIFENATATE";"GW-642444M|GW642444M|VILANTEROL (AS TRIFENATATE)|VILANTEROL TRIFENATATE";"Small molecule";"4.0";"774.78";"3";"5";"4.61";"91.18";"6";"4";"0";"16";"N";"0.26";"10.12";"9.40";"3.60";"1.93";"2";"MOL";"0";"32";"6";"4";"0";"485.1736";"-0.17";"BASE";"C44H49Cl2NO7";"O=C(O)C(c1ccccc1)(c1ccccc1)c1ccccc1.OCc1cc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O";"KLOLZALDXGTNQE-JIDHJSLPSA-N"
"CHEMBL3586404";"ONATASERTIB";"ATG-008|CC-223|ONATASERTIB";"Small molecule";"2.0";"397.48";"20";"59";"2.48";"100.47";"7";"2";"0";"4";"N";"0.82";"13.62";"3.61";"1.19";"1.19";"2";"MOL";"0";"29";"8";"2";"0";"397.2114";"-0.35";"NEUTRAL";"C21H27N5O3";"CO[C@H]1CC[C@H](N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1";"UFKLYTOEMRFKAD-SHTZXODSSA-N"
"CHEMBL3359265";"PF-05175157";"PF-05175157";"Small molecule";"2.0";"405.50";"21";"69";"3.70";"83.88";"5";"1";"0";"2";"N";"0.70";"11.36";"6.01";"1.72";"1.71";"3";"MOL";"0";"30";"7";"1";"0";"405.2165";"-1.29";"NEUTRAL";"C23H27N5O2";"Cc1nc2ccc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2[nH]1";"BDXXSFOJPYSYOC-UHFFFAOYSA-N"
"CHEMBL4068611";"RELACORILANT";"CORT 125134|CORT-125134|CORT125134|RELACORILANT";"Small molecule";"3.0";"586.57";"20";"55";"4.06";"102.98";"8";"0";"1";"5";"N";"0.26";"None";"2.37";"3.34";"3.34";"4";"MOL";"0";"41";"9";"0";"1";"586.1410";"-1.43";"NEUTRAL";"C27H22F4N6O3S";"Cn1cc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)cn1";"WANIDIGFXJFFEL-SANMLTNESA-N"
"CHEMBL1200771";"TRIDIHEXETHYL CHLORIDE";"Pathilon|TRIDIHEXETHYL CHLORIDE";"Small molecule";"4.0";"353.98";"6";"7";"4.72";"20.23";"1";"1";"0";"8";"N";"0.69";"13.69";"None";"0.29";"0.29";"1";"MOL";"0";"23";"2";"1";"0";"318.2791";"0.06";"NEUTRAL";"C21H36ClNO";"CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1.[Cl-]";"XJGONMZLEDGBRM-UHFFFAOYSA-M"
"CHEMBL3707310";"LOTILANER";"CREDELIO|LOTILANER|LOTILANER (EMA EPAR: VETERINARY)";"Small molecule";"3.0";"596.76";"";"";"6.01";"79.79";"5";"2";"2";"6";"N";"0.32";"11.15";"0.03";"5.81";"5.81";"2";"MOL";"0";"36";"6";"2";"2";"594.9726";"-1.12";"NEUTRAL";"C20H14Cl3F6N3O3S";"Cc1cc(C2=NO[C@@](c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)sc1C(=O)NCC(=O)NCC(F)(F)F";"HDKWFBCPLKNOCK-SFHVURJKSA-N"
"CHEMBL889";"PALIFOSFAMIDE";"IFOSFAMIDE MUSTARD|IPM|ISOPHOSPHAMIDE MUSTARD|Isophosphamide mustard|N,N'-Bis-(2-Chloroethyl)Phosphoric Acid|NSC-297900|PALIFOSFAMIDE|ZIO-201";"Small molecule";"3.0";"221.02";"77";"107";"0.74";"61.36";"1";"3";"0";"6";"N";"0.46";"5.43";"None";"-0.39";"-2.23";"0";"MOL";"0";"11";"4";"3";"0";"219.9935";"0.11";"ACID";"C4H11Cl2N2O2P";"O=P(O)(NCCCl)NCCCl";"BKCJZNIZRWYHBN-UHFFFAOYSA-N"
"CHEMBL1371";"CHLORZOXAZONE";"CHLORZOXAZONE|Chlorzoxazone|NSC-26189|PARAFON FORTE DSC|Paraflex|Parafon|Parafon Forte|Parafon-Forte|STRIFON FORTE DSC|Strifon";"Small molecule";"4.0";"169.57";"156";"656";"1.77";"46.00";"2";"1";"0";"0";"Y";"0.65";"9.39";"None";"1.94";"1.93";"2";"MOL";"0";"11";"3";"1";"0";"168.9931";"-1.06";"NEUTRAL";"C7H4ClNO2";"O=c1[nH]c2cc(Cl)ccc2o1";"TZFWDZFKRBELIQ-UHFFFAOYSA-N"
"CHEMBL1466172";"METRONIDAZOLE BENZOATE";"BENZOYL METRONIDAZOLE|KLION SUSPENSION|METRONIDAZOLE BENZOATE|METRONIDAZOLI BENZOAS";"Small molecule";"2.0";"275.26";"8";"8";"1.96";"87.26";"6";"0";"0";"5";"N";"0.47";"None";"3.27";"2.04";"2.04";"2";"MOL";"0";"20";"7";"0";"0";"275.0906";"-1.47";"NEUTRAL";"C13H13N3O4";"Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1";"CUUCCLJJOWSASK-UHFFFAOYSA-N"
"CHEMBL856";"PRIMIDONE";"LEPIMIDIN|LISKANTIN|Lepsiral|Mysoline|NSC-41701|Neurosyn|PRIMACLONE|PRIMIDONE|Primidone|RESIMATIL";"Small molecule";"4.0";"218.26";"147";"659";"0.54";"58.20";"2";"2";"0";"2";"Y";"0.71";"11.50";"None";"1.12";"1.12";"1";"MOL";"0";"16";"4";"2";"0";"218.1055";"0.21";"NEUTRAL";"C12H14N2O2";"CCC1(c2ccccc2)C(=O)NCNC1=O";"DQMZLTXERSFNPB-UHFFFAOYSA-N"
"CHEMBL574737";"UCN-01";"7-HYDROXYSTAUROSPORINE|KRX-0601|KW-2401|NSC-638850|UCN 01|UCN-01|UCN-02";"Small molecule";"2.0";"482.54";"318";"368";"3.84";"89.68";"7";"3";"0";"2";"N";"0.36";"10.80";"9.52";"3.41";"1.49";"5";"MOL";"0";"36";"8";"3";"0";"482.1954";"1.42";"BASE";"C28H26N4O4";"CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O";"PBCZSGKMGDDXIJ-KRUBCLEUSA-N"
"CHEMBL1297";"FENOPROFEN";"53858|FENOPROFEN|Fenoprofen|LILLY-53858|NSC-757813|Nalfon|PROGESIC";"Small molecule";"4.0";"242.27";"131";"683";"3.67";"46.53";"2";"1";"0";"4";"N";"0.89";"3.96";"None";"3.65";"0.47";"2";"MOL";"0";"18";"3";"1";"0";"242.0943";"-0.26";"ACID";"C15H14O3";"CC(C(=O)O)c1cccc(Oc2ccccc2)c1";"RDJGLLICXDHJDY-UHFFFAOYSA-N"
"CHEMBL3989803";"DIPYRONE";"ANALGIN|DIPYRONE|DIPYRONE ANHYDROUS|Diprofarn|METAMIZOL|METAMIZOL MONOHYDRATE|METAMIZOLE SODIUM|METAMIZOLE SODIUM (ANHYDROUS)|METAMIZOLE SODIUM HYDRATE|METAMIZOLE SODIUM MONOHYDRATE|METAMIZOLUM NATRICUM ANHYDRICUM|METHAMPYRONE|NORAMIDOPYRINE METHANESULFONATE SODIUM|NOVALGIN|NSC-73205|NSC-758445|Novaldin|SULPYRINE|SULPYRINE HYDRATE";"Small molecule";"4.0";"351.36";"2";"4";"0.77";"84.54";"6";"1";"0";"4";"N";"0.84";"-1.42";"None";"-0.82";"-2.25";"2";"MOL";"0";"21";"7";"1";"0";"311.0940";"-0.65";"ACID";"C13H18N3NaO5S";"Cc1c(N(C)CS(=O)(=O)[O-])c(=O)n(-c2ccccc2)n1C.O.[Na+]";"UNZIDPIPYUMVPA-UHFFFAOYSA-M"
"CHEMBL1624";"LEVOTHYROXINE";"L-THYROXINE|LEVOTHYROXIN|LEVOTHYROXINE|Levothyroxine|NSC-36397|SYNTHETIC LEVOTHYROXINE|THYROXINE, L-";"Small molecule";"4.0";"776.87";"76";"200";"4.56";"92.78";"4";"3";"1";"5";"N";"0.39";"0.27";"9.43";"3.73";"3.44";"2";"MOL";"0";"24";"5";"4";"1";"776.6867";"0.60";"ZWITTERION";"C15H11I4NO4";"N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O";"XUIIKFGFIJCVMT-LBPRGKRZSA-N"
"CHEMBL2368924";"DOLASETRON MESYLATE";"Anzemet|DOLASETRON MESILATE|DOLASETRON MESILATE MONOHYDRATE|DOLASETRON MESYLATE|DOLASETRON MESYLATE ANHYDROUS|DOLASETRON MESYLATE MONOHYDRATE|DOLASETRON METHANESULFONATE|MDL 73,147EF|MDL-73147EF";"Small molecule";"4.0";"438.50";"1";"1";"2.52";"62.40";"4";"1";"0";"2";"N";"0.86";"12.18";"5.68";"2.33";"2.32";"2";"MOL";"0";"24";"5";"1";"0";"324.1474";"0.43";"NEUTRAL";"C20H26N2O7S";"CS(=O)(=O)O.O.O=C(O[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12";"QTFFGPOXNNGTGZ-LIFGOUTFSA-N"
"CHEMBL4802138";"BERSIPOROCIN";"BERSIPOROCIN|DWN-12088|DWN12088";"Small molecule";"2.0";"328.24";"";"";"3.24";"50.08";"4";"2";"0";"4";"N";"0.91";"None";"9.98";"2.74";"0.25";"2";"MOL";"0";"21";"4";"2";"0";"327.0905";"-0.26";"BASE";"C15H19Cl2N3O";"O[C@H]1CCCN[C@@H]1CCCn1cnc2c(Cl)c(Cl)ccc21";"VXCNMWNXDDMFSX-YPMHNXCESA-N"
"CHEMBL1200635";"HYDROCORTAMATE HYDROCHLORIDE";"HYDROCORTAMATE HCL|HYDROCORTAMATE HYDROCHLORIDE|Hydrocortamate chloride|Magnacort|NSC-12884";"Small molecule";"4.0";"512.09";"";"";"2.67";"104.14";"7";"2";"0";"7";"N";"0.55";"12.61";"6.43";"2.32";"2.28";"0";"MOL";"0";"34";"7";"2";"0";"475.2934";"1.25";"NEUTRAL";"C27H42ClNO6";"CCN(CC)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.Cl";"AKQNAIYKSALPKV-OYHXESGYSA-N"
"CHEMBL1377";"CHLOROGUANIDE";"CHLORGUANIDE|CHLOROGUANIDE|PROGUANIL|Proguanil";"Small molecule";"4.0";"253.74";"40";"93";"2.21";"83.79";"2";"5";"0";"2";"N";"0.41";"None";"10.40";"2.38";"-0.78";"1";"MOL";"0";"17";"5";"5";"0";"253.1094";"-0.85";"BASE";"C11H16ClN5";"CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1";"SSOLNOMRVKKSON-UHFFFAOYSA-N"
"CHEMBL1630842";"BILR 355";"BILR 355";"Small molecule";"2.0";"441.49";"8";"337";"3.63";"85.50";"6";"0";"0";"5";"N";"0.35";"None";"3.36";"2.64";"2.64";"4";"MOL";"0";"33";"8";"0";"0";"441.1801";"-0.44";"NEUTRAL";"C25H23N5O3";"CCN1c2ncc(CCOc3cc[n+]([O-])c4ccccc34)cc2C(=O)N(C)c2cccnc21";"BEMBRAMZGVDPMH-UHFFFAOYSA-N"
"CHEMBL2386889";"SCH-900776";"MK-8776|SCH 900776|SCH-900776";"Small molecule";"2.0";"376.26";"289";"301";"1.94";"86.06";"7";"2";"0";"2";"N";"0.71";"None";"9.58";"1.15";"-1.00";"3";"MOL";"0";"23";"7";"3";"0";"375.0807";"-1.39";"BASE";"C15H18BrN7";"Cn1cc(-c2cnn3c(N)c(Br)c([C@@H]4CCCNC4)nc23)cn1";"GMIZZEXBPRLVIV-SECBINFHSA-N"
"CHEMBL3990145";"IMARIKIREN";"IMARIKIREN";"Small molecule";"2.0";"499.66";"7";"20";"2.40";"88.93";"7";"1";"0";"10";"N";"0.51";"None";"8.85";"1.84";"0.38";"2";"MOL";"0";"36";"9";"1";"0";"499.3159";"-1.42";"BASE";"C27H41N5O4";"COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nc2ccccc21";"RHIBAIKQWJNESW-YADHBBJMSA-N"
"CHEMBL1643880";"PUMOSETRAG";"DDP733|PUMOSETRAG";"Small molecule";"2.0";"303.39";"11";"18";"1.41";"65.20";"4";"2";"0";"2";"N";"0.88";"10.73";"7.36";"1.24";"0.96";"2";"MOL";"0";"21";"5";"2";"0";"303.1041";"-0.81";"NEUTRAL";"C15H17N3O2S";"O=C(N[C@H]1CN2CCC1CC2)c1c[nH]c2ccsc2c1=O";"AFUWQWYPPZFWCO-LBPRGKRZSA-N"
"CHEMBL2105738";"GALETERONE";"GALETERONE|Galeterone|TOK 001|TOK-001|VN 124|VN-124|VN/124|VN/124-1";"Small molecule";"3.0";"388.56";"23";"85";"5.81";"38.05";"3";"1";"1";"1";"N";"0.63";"None";"4.97";"4.47";"4.47";"2";"MOL";"0";"29";"3";"1";"1";"388.2515";"1.18";"NEUTRAL";"C26H32N2O";"C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12";"PAFKTGFSEFKSQG-PAASFTFBSA-N"
"CHEMBL3989845";"IMIPRAMINE PAMOATE";"IMIPRAMINE EMBONATE|IMIPRAMINE PAMOATE|TOFRANIL-PM";"Small molecule";"4.0";"949.21";"";"";"3.88";"6.48";"2";"0";"0";"4";"N";"0.84";"None";"9.20";"4.28";"2.48";"2";"MOL";"0";"21";"2";"0";"0";"280.1939";"-0.77";"BASE";"C61H64N4O6";"CN(C)CCCN1c2ccccc2CCc2ccccc21.CN(C)CCCN1c2ccccc2CCc2ccccc21.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O";"BPQZYOJIXDMZSX-UHFFFAOYSA-N"
"CHEMBL1740513";"ISAXONINE";"ISAXONINE|NSC-760406";"Small molecule";"4.0";"137.19";"5";"26";"1.30";"37.81";"3";"1";"0";"2";"Y";"0.67";"None";"3.40";"0.97";"0.97";"1";"MOL";"0";"10";"3";"1";"0";"137.0953";"-1.39";"NEUTRAL";"C7H11N3";"CC(C)Nc1ncccn1";"FTCYIGBVOHNHCD-UHFFFAOYSA-N"
"CHEMBL1324";"TOLCAPONE";"RO 40-7592|RO-40-7592|RO-407592|TOLCAPONE|Tasmar";"Small molecule";"4.0";"273.24";"47";"293";"2.55";"100.67";"5";"2";"0";"3";"N";"0.39";"5.59";"None";"3.28";"1.69";"2";"MOL";"0";"20";"6";"2";"0";"273.0637";"-0.51";"ACID";"C14H11NO5";"Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1";"MIQPIUSUKVNLNT-UHFFFAOYSA-N"
"CHEMBL4802158";"LARSUCOSTEROL";"25HC3S|DUR 928|DUR-928|DUR928|DV-928|LARSUCOSTEROL";"Small molecule";"2.0";"482.73";"";"";"6.33";"83.83";"4";"2";"1";"7";"N";"0.33";"-1.61";"None";"4.33";"3.32";"0";"MOL";"0";"33";"5";"2";"1";"482.3066";"2.49";"ACID";"C27H46O5S";"C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C";"PIUZYOCNZPYXOA-ZHHJOTBYSA-N"
"CHEMBL3039526";"LASMIDITAN SUCCINATE";"LASMIDITAN HEMISUCCINATE|LASMIDITAN SUCCINATE|LY-573144|LY-683974|LY683974|REYVOW";"Small molecule";"4.0";"872.82";"";"";"3.28";"62.30";"4";"1";"0";"4";"N";"0.83";"12.23";"7.99";"3.30";"2.61";"2";"MOL";"0";"27";"5";"1";"0";"377.1351";"-1.44";"NEUTRAL";"C42H42F6N6O8";"CN1CCC(C(=O)c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2)CC1.CN1CCC(C(=O)c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2)CC1.O=C(O)CCC(=O)O";"MSOIHUHNGPOCTH-UHFFFAOYSA-N"
"CHEMBL217899";"TOFIMILAST";"CP-325,366|CP-325366|TOFIMILAST";"Small molecule";"2.0";"339.47";"15";"53";"4.10";"48.53";"6";"0";"0";"3";"N";"0.72";"None";"2.13";"3.52";"3.52";"3";"MOL";"0";"24";"5";"0";"0";"339.1518";"-1.41";"NEUTRAL";"C18H21N5S";"CCc1nn(C2CCCC2)c2c1CCn1c(-c3cccs3)nnc1-2";"DHCOPPHTVOXDKU-UHFFFAOYSA-N"
"CHEMBL2105107";"INECALCITOL";"INECALCITOL|Inecalcitol|TX-522";"Small molecule";"2.0";"400.60";"";"";"4.76";"60.69";"3";"3";"0";"3";"N";"0.60";"None";"None";"4.00";"4.00";"0";"MOL";"0";"29";"3";"3";"0";"400.2977";"1.96";"NEUTRAL";"C26H40O3";"C[C@H](CC#CC(C)(C)O)[C@H]1CC[C@@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C";"HHGRMHMXKPQNGF-WNSNRMDMSA-N"
"CHEMBL1200952";"METHAMPHETAMINE HYDROCHLORIDE";"DESOXYEPHEDRINE HYDROCHLORIDE|Desoxyn|METAMFETAMINE HYDROCHLORIDE|METHAMPEX|METHAMPHETAMINE HCL|METHAMPHETAMINE HYDROCHLORIDE|METHAMPHETAMINE HYDROCHLORIDE CII|METHYLAMFETAMINE HYDROCHLORIDE|NSC-169505";"Small molecule";"4.0";"185.70";"1";"6";"1.84";"12.03";"1";"1";"0";"3";"Y";"0.69";"None";"10.21";"2.24";"-0.44";"1";"MOL";"0";"11";"1";"1";"0";"149.1204";"-0.21";"BASE";"C10H16ClN";"CN[C@@H](C)Cc1ccccc1.Cl";"TWXDDNPPQUTEOV-FVGYRXGTSA-N"
"CHEMBL598172";"NELOTANSERIN";"APD-125|APD125|NELOTANSERIN|Nelotanserin";"Small molecule";"2.0";"437.24";"8";"18";"4.78";"68.18";"4";"2";"0";"4";"N";"0.62";"10.49";"1.29";"4.01";"4.01";"3";"MOL";"0";"27";"6";"2";"0";"436.0346";"-1.93";"NEUTRAL";"C18H15BrF2N4O2";"COc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Br)cnn1C";"COSPVUFTLGQDQL-UHFFFAOYSA-N"
"CHEMBL42055";"E-FLUPENTIXOL";".BETA.-FLUPENTHIXOL|E-FLUPENTHIXOL|E-FLUPENTIXOL|FLUPENTIXOL, (E)-|Flupenthixol|Flupentixole|TRANS-FLUPENTHIXOL|TRANS-FLUPENTIXOL";"Small molecule";"2.0";"434.53";"28";"56";"4.60";"26.71";"4";"1";"0";"5";"N";"0.63";"None";"8.03";"4.50";"3.78";"2";"MOL";"0";"30";"3";"1";"0";"434.1640";"-0.77";"NEUTRAL";"C23H25F3N2OS";"OCCN1CCN(CC/C=C2\c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1";"NJMYODHXAKYRHW-BLLMUTORSA-N"
"CHEMBL2105458";"THENALIDINE";"THENALDINE|THENALIDINE|THENOPHENOPIPERIDINE";"Small molecule";"4.0";"286.44";"3";"16";"3.85";"6.48";"3";"0";"0";"4";"N";"0.84";"None";"8.69";"3.75";"2.44";"2";"MOL";"0";"20";"2";"0";"0";"286.1504";"-1.76";"BASE";"C17H22N2S";"CN1CCC(N(Cc2cccs2)c2ccccc2)CC1";"KLOHYVOVXOUKQI-UHFFFAOYSA-N"
"CHEMBL1200502";"AZITHROMYCIN MONOHYDRATE";"AZITHROMYCIN MONOHYDRATE";"Small molecule";"2.0";"767.01";"";"";"1.90";"180.08";"14";"5";"2";"7";"N";"0.24";"12.43";"9.57";"2.44";"-1.23";"0";"MOL";"0";"52";"14";"5";"2";"748.5085";"1.85";"BASE";"C38H74N2O13";"CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.O";"HQUPLSLYZHKKQT-WVVFQGGUSA-N"
"CHEMBL4175981";"OLORINAB";"APD-371|APD371|OLORINAB";"Small molecule";"2.0";"357.41";"16";"44";"0.70";"106.98";"6";"2";"0";"4";"N";"0.62";"None";"1.39";"-0.07";"-0.07";"2";"MOL";"0";"26";"8";"2";"0";"357.1801";"-0.50";"NEUTRAL";"C18H23N5O3";"CC(C)(C)[C@@H](CO)NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21";"ACSQLTBPYZSGBA-GMXVVIOVSA-N"
"CHEMBL2104612";"MITOLACTOL";"DIBROMDULCIT|DIBROMODULCITOL|ELOBROMOL|MITOLACTOL|NCI-C04795|NSC-104800";"Small molecule";"3.0";"307.97";"";"";"-0.78";"80.92";"4";"4";"0";"5";"N";"0.50";"12.63";"None";"-0.65";"-0.65";"0";"MOL";"0";"12";"4";"4";"0";"305.9102";"0.68";"NEUTRAL";"C6H12Br2O4";"O[C@H]([C@H](O)[C@@H](O)CBr)[C@H](O)CBr";"VFKZTMPDYBFSTM-GUCUJZIJSA-N"
"CHEMBL2104414";"MOTEXAFIN";"MOTEXAFIN";"Small molecule";"3.0";"874.09";"";"";"6.99";"181.65";"14";"3";"3";"28";"N";"0.06";"None";"2.45";"6.76";"6.76";"3";"MOL";"0";"63";"15";"3";"3";"873.4888";"-0.08";"NEUTRAL";"C48H67N5O10";"CCc1c(CC)c2cc3nc(cnc4cc(OCCOCCOCCOC)c(OCCOCCOCCOC)cc4ncc4nc(cc1[nH]2)C(CCCO)=C4C)C(C)=C3CCCO";"AHNIKTNNZJNCFN-CNEPGKQSSA-N"
"CHEMBL366460";"ISOFLAVONE";"ISOFLAVONE|NSC-135405";"Small molecule";"3.0";"222.24";"11";"15";"3.46";"30.21";"2";"0";"0";"1";"N";"0.63";"None";"None";"3.34";"3.34";"3";"MOL";"0";"17";"2";"0";"0";"222.0681";"0.30";"None";"C15H10O2";"O=c1c(-c2ccccc2)coc2ccccc12";"GOMNOOKGLZYEJT-UHFFFAOYSA-N"
"CHEMBL1201328";"CARPHENAZINE";"CARFENAZINE|CARPHENAZINE";"Small molecule";"4.0";"425.60";"12";"19";"3.88";"47.02";"6";"1";"0";"8";"N";"0.65";"None";"7.67";"3.35";"2.89";"2";"MOL";"0";"30";"5";"1";"0";"425.2137";"-1.02";"NEUTRAL";"C24H31N3O2S";"CCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2";"XZSMZRXAEFNJCU-UHFFFAOYSA-N"
"CHEMBL2105467";"TEZACITABINE";"FMD-C|KW-2331|MDL-101731";"Small molecule";"2.0";"257.22";"";"";"-1.07";"110.60";"7";"3";"0";"2";"N";"0.62";"13.28";"None";"-1.93";"-1.93";"1";"MOL";"0";"18";"7";"4";"0";"257.0812";"0.98";"NEUTRAL";"C10H12FN3O4";"Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)/C2=C\F)c(=O)n1";"GFFXZLZWLOBBLO-ASKVSEFXSA-N"
"CHEMBL409153";"ISAVUCONAZOLE";"BAL-4815|CRESEMBA|ISAVUCONAZOLE";"Small molecule";"4.0";"437.48";"41";"395";"4.24";"87.62";"7";"1";"0";"6";"N";"0.49";"12.59";"2.32";"4.14";"4.14";"4";"MOL";"0";"31";"6";"1";"0";"437.1122";"-1.73";"NEUTRAL";"C22H17F2N5OS";"C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1cc(F)ccc1F";"DDFOUSQFMYRUQK-RCDICMHDSA-N"
"CHEMBL321582";"BUCINDOLOL";"BUCINDOLOL";"Small molecule";"2.0";"363.46";"13";"33";"3.39";"81.07";"4";"3";"0";"8";"N";"0.57";"None";"9.69";"3.49";"1.24";"3";"MOL";"0";"27";"5";"3";"0";"363.1947";"-0.71";"BASE";"C22H25N3O2";"CC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc1ccccc1C#N";"FBMYKMYQHCBIGU-UHFFFAOYSA-N"
"CHEMBL408194";"OBATOCLAX";"GX15-070|OBATOCLAX";"Small molecule";"3.0";"317.39";"26";"63";"4.49";"53.17";"2";"2";"0";"3";"N";"0.73";"13.97";"4.68";"3.14";"3.14";"3";"MOL";"0";"24";"4";"2";"0";"317.1528";"-0.15";"NEUTRAL";"C20H19N3O";"COC1=CC(c2cc3ccccc3[nH]2)=N/C1=C\c1[nH]c(C)cc1C";"RFTSSZJZXOSICM-GRSHGNNSSA-N"
"CHEMBL3039498";"GRAPIPRANT";"423|AAT-007|CJ 023423|CJ-023|CJ-023,423|CJ-023423|GRAPIPRANT|MR-10A7|MR10A7|RQ-00000007|RQ-7";"Small molecule";"2.0";"491.62";"16";"38";"4.14";"105.98";"6";"2";"0";"7";"N";"0.40";"4.33";"6.33";"2.21";"3.05";"4";"MOL";"0";"35";"8";"2";"0";"491.1991";"-1.31";"ACID";"C26H29N5O3S";"CCc1nc2c(C)nc(C)cc2n1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1";"HZVLFTCYCLXTGV-UHFFFAOYSA-N"
"CHEMBL1201075";"IOXILAN";"IOXILAN|IOXITOL|LOXILAN|NSC-760056|OXILAN-300|OXILAN-350|Oxilan";"Small molecule";"4.0";"791.11";"3";"8";"-0.99";"179.66";"8";"7";"2";"11";"N";"0.14";"11.74";"None";"-1.32";"-1.32";"1";"MOL";"0";"32";"11";"7";"3";"790.8698";"-0.45";"NEUTRAL";"C18H24I3N3O8";"CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c1I";"UUMLTINZBQPNGF-UHFFFAOYSA-N"
"CHEMBL3544983";"TESEVATINIB";"EXEL-7647|KD-019|KD-020|KD019|TESEVATINIB|XL-647|XL647";"Small molecule";"3.0";"491.39";"301";"312";"5.79";"59.51";"6";"1";"1";"6";"N";"0.44";"None";"9.84";"5.25";"2.84";"3";"MOL";"0";"33";"6";"1";"1";"490.1339";"-0.72";"BASE";"C24H25Cl2FN4O2";"COc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OC[C@@H]1C[C@@H]2CN(C)C[C@@H]2C1";"HVXKQKFEHMGHSL-QKDCVEJESA-N"
"CHEMBL4297441";"PACLITAXEL DOCOSAHEXAENOIC ACID";"DHA PACLITAXEL|DHA-PACLITAXEL|PACLITAXEL DOCOSAHEXAENOIC ACID|PACLITAXEL-DHA|TAXOPREXIN";"Small molecule";"3.0";"1164.40";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1163.5606";"None";"None";"C69H81NO15";"CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1";"LRCZQSDQZJBHAF-PUBGEWHCSA-N"
"CHEMBL76222";"REBIMASTAT";"BMS 275291-01|BMS-275291|BMS-275291-01|D-2163|D2163|REBIMASTAT";"Small molecule";"2.0";"499.68";"4";"4";"1.16";"127.92";"6";"4";"0";"10";"N";"0.26";"9.31";"None";"0.97";"0.96";"0";"MOL";"0";"34";"10";"3";"0";"499.2828";"0.02";"NEUTRAL";"C23H41N5O5S";"CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](S)CCN1C(=O)N(C)C(C)(C)C1=O)C(C)(C)C";"GTXSRFUZSLTDFX-HRCADAONSA-N"
"CHEMBL3833371";"UPRIFOSBUVIR";"IDX-21437|IDX21437|MK-3682|UPRIFOSBUVIR";"Small molecule";"2.0";"545.91";"9";"15";"1.93";"158.18";"10";"3";"1";"10";"N";"0.23";"9.70";"None";"1.75";"1.75";"2";"MOL";"0";"36";"12";"3";"2";"545.1330";"0.33";"NEUTRAL";"C22H29ClN3O9P";"CC(C)OC(=O)[C@@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(Cl)[C@@H]1O)Oc1ccccc1";"SFPFZQKYPOWCSI-KHFYHRBSSA-N"
"CHEMBL103735";"ATIPRIMOD";"ATIPRIMOD|SKF-106615";"Small molecule";"2.0";"336.61";"3";"8";"5.57";"6.48";"2";"0";"1";"10";"N";"0.51";"None";"10.20";"5.37";"2.15";"0";"MOL";"0";"24";"2";"0";"1";"336.3504";"-0.47";"BASE";"C22H44N2";"CCCC1(CCC)CCC2(CCN(CCCN(CC)CC)C2)CC1";"SERHTTSLBVGRBY-UHFFFAOYSA-N"
"CHEMBL4297613";"CILOFEXOR";"CILOFEXOR|GS 9674|GS-9674|PX-104|PX104";"Small molecule";"3.0";"586.86";"1";"2";"6.56";"108.92";"7";"2";"2";"8";"N";"0.24";"0.92";"7.14";"4.65";"4.57";"4";"MOL";"0";"39";"8";"2";"2";"585.0625";"-0.68";"ACID";"C28H22Cl3N3O5";"O=C(O)c1ccnc(N2CC(O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)c1";"KZSKGLFYQAYZCO-UHFFFAOYSA-N"
"CHEMBL2106798";"NERAMEXANE MESYLATE";"NERAMEXANE MESILATE|NERAMEXANE MESYLATE";"Small molecule";"3.0";"265.42";"";"";"2.94";"26.02";"1";"1";"0";"0";"Y";"0.59";"None";"10.66";"2.63";"-0.20";"0";"MOL";"0";"12";"1";"2";"0";"169.1830";"0.61";"BASE";"C12H27NO3S";"CC1(C)CC(C)(C)CC(C)(N)C1.CS(=O)(=O)O";"CLUKHUGGXSIGRX-UHFFFAOYSA-N"
"CHEMBL4210847";"PF-00489791";"PF-00489791|PF-489,791|UK-489,791";"Small molecule";"2.0";"476.56";"1";"1";"1.46";"144.23";"11";"2";"1";"10";"N";"0.41";"3.57";"4.86";"0.73";"1.04";"3";"MOL";"0";"33";"12";"2";"1";"476.1954";"-1.58";"ACID";"C20H28N8O4S";"CCOCCn1nc(C(=O)NS(C)(=O)=O)c2nc(N(C)CC)nc(Nc3cc(C)ccn3)c21";"ZUHZNKJIJDAJFD-UHFFFAOYSA-N"
"CHEMBL1397";"POSACONAZOLE";"(-)-POSACONAZOLE|NOXAFIL POWDERMIX KIT|Noxafil|POSACONAZOLE|SCH 56592|SCH-56592";"Small molecule";"4.0";"700.79";"157";"2658";"4.57";"115.70";"12";"1";"2";"12";"N";"0.20";"None";"3.93";"5.41";"5.41";"5";"MOL";"0";"51";"12";"1";"2";"700.3297";"-0.62";"NEUTRAL";"C37H42F2N8O4";"CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O";"RAGOYPUPXAKGKH-XAKZXMRKSA-N"
"CHEMBL44354";"CEFTAZIDIME";"CEFTAZIDIME|CEFTAZIDIME ANHYDROUS|CEFTAZIDIME HYDRATE|CEFTAZIDIME PENTAHYDRATE|CEPTAZ|Ceftazidime (arginine formulation)|Ceptaz|Fortam|Fortaz|Fortum|GR 20263|GR-20263|J01DD07|Kefazim|LY 139381|LY-139381|NSC-759260|PENTACEF|Pentacef|Tazicef|Tazidime";"Small molecule";"4.0";"546.59";"208";"5549";"-1.30";"191.22";"11";"3";"2";"9";"N";"0.15";"2.51";"3.94";"-4.16";"-6.94";"2";"MOL";"0";"37";"13";"4";"2";"546.0991";"0.12";"ACID";"C22H22N6O7S2";"CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O";"ORFOPKXBNMVMKC-DWVKKRMSSA-N"
"CHEMBL514270";"EMICERFONT";"EMICERFONT|Emicerfont|GW-876008|GW-876008X|GW876008|GW876008X";"Small molecule";"2.0";"404.47";"6";"21";"3.12";"75.52";"6";"1";"0";"4";"N";"0.72";"None";"8.72";"3.04";"1.79";"3";"MOL";"0";"30";"8";"1";"0";"404.1961";"-1.41";"BASE";"C22H24N6O2";"COc1ccc(N2CCc3c(-n4ccc(N5CCNC5=O)n4)cc(C)nc32)c(C)c1";"JFHJGXQFESYQGY-UHFFFAOYSA-N"
"CHEMBL541758";"FASITIBANT CHLORIDE";"Fasitibant chloride|MEN16132";"Small molecule";"2.0";"800.25";"1";"1";"4.05";"144.16";"8";"2";"1";"12";"N";"0.26";"8.74";"8.14";"-0.50";"-1.48";"3";"MOL";"0";"51";"12";"3";"2";"763.2806";"-0.92";"NEUTRAL";"C36H49Cl3N6O6S";"Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.[Cl-]";"ZNHJDJYKDVGQSH-JMAPEOGHSA-M"
"CHEMBL4297394";"ISOPENTYL 2-CYANOACRYLATE";"ISOAMYL 2-CYANOACRYLATE|ISOPENTYL 2-CYANOACRYLATE";"Small molecule";"2.0";"167.21";"";"";"1.66";"50.09";"3";"0";"0";"4";"N";"0.36";"None";"None";"2.33";"2.33";"0";"MOL";"0";"12";"3";"0";"0";"167.0946";"0.00";"None";"C9H13NO2";"C=C(C#N)C(=O)OCCC(C)C";"GASDVTHQNCFANM-UHFFFAOYSA-N"
"CHEMBL3545278";"ATX08-001";"ATx08-001|FK-614|FK614";"Small molecule";"2.0";"468.41";"1";"3";"4.95";"81.06";"5";"1";"0";"8";"N";"0.47";"3.93";"5.64";"3.46";"3.85";"3";"MOL";"0";"30";"6";"1";"0";"467.0837";"-1.69";"ACID";"C21H23Cl2N3O3S";"CCCCCS(=O)(=O)NC(=O)c1ccc2nc(C)n(Cc3ccc(Cl)cc3Cl)c2c1";"UYGZODVVDUIDDQ-UHFFFAOYSA-N"
"CHEMBL3301605";"RELEBACTAM";"(-)-RELEBACTAM MONOHYDRATE|MK-7655|MK-7655 MONOHYDRATE|RELEBACTAM|RELEBACTAM HYDRATE|RELEBACTAM MONOHYDRATE";"Small molecule";"4.0";"366.40";"";"";"-1.14";"128.28";"6";"3";"0";"4";"N";"0.55";"-1.97";"10.03";"-3.11";"-3.11";"0";"MOL";"0";"23";"10";"3";"0";"348.1104";"-0.47";"ZWITTERION";"C12H22N4O7S";"O.O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O";"TWFRCSHLWKJBQH-UXQCFNEQSA-N"
"CHEMBL623";"NEFAZODONE";"NEFAZODONE|Nefazodone";"Small molecule";"4.0";"470.02";"56";"183";"3.55";"55.53";"7";"0";"0";"10";"N";"0.45";"None";"7.09";"4.65";"4.48";"3";"MOL";"0";"33";"7";"0";"0";"469.2245";"-1.96";"NEUTRAL";"C25H32ClN5O2";"CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1";"VRBKIVRKKCLPHA-UHFFFAOYSA-N"
"CHEMBL1213351";"PROPOXYPHENE";"ALGAFAN|D-PROPOXYPHENE|DEPROMIC|DEXTROPROPOXYPHEN|DEXTROPROPOXYPHENE|J5.928E|Levopropoxyphene|PROPOXYPHENE, D-|Propoxyphene|SK-65";"Small molecule";"4.0";"339.48";"27";"131";"4.28";"29.54";"3";"0";"0";"8";"N";"0.67";"None";"9.52";"4.90";"2.80";"2";"MOL";"0";"25";"3";"0";"0";"339.2198";"-0.24";"BASE";"C22H29NO2";"CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C";"XLMALTXPSGQGBX-GCJKJVERSA-N"
"CHEMBL19";"METHAZOLAMIDE";"L-584601|METHAZOLAMIDE|METHENAMIDE|Methazolamide|NEPTAZANE|NEPTAZANEAT|NSC-758426|VVP-808|VVP808";"Small molecule";"4.0";"236.28";"64";"691";"-1.42";"107.41";"6";"1";"0";"1";"N";"0.64";"7.21";"None";"-0.59";"-0.93";"1";"MOL";"0";"14";"7";"2";"0";"236.0038";"-1.87";"NEUTRAL";"C5H8N4O3S2";"CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C";"FLOSMHQXBMRNHR-QPJJXVBHSA-N"
"CHEMBL4302089";"T-817";"EDONERPIC|J2.972.359A";"Small molecule";"2.0";"291.42";"1";"2";"2.53";"32.70";"4";"1";"0";"7";"N";"0.80";"None";"7.24";"2.29";"2.06";"2";"MOL";"0";"20";"3";"1";"0";"291.1293";"-1.22";"NEUTRAL";"C16H21NO2S";"OC1CN(CCCOCCc2ccc3sccc3c2)C1";"HQNACSFBDBYLJP-UHFFFAOYSA-N"
"CHEMBL3989728";"MENADIOL SODIUM DIPHOSPHATE";"CAIDRINE|KATIV|Kapilon|Kappadione|Kappaxan|MENADIOL|MENADIOL SODIUM DIPHOSPHATE|MENADIOL SODIUM PHOSPHATE|PROCOAGULO|SYNKA-VIT|SYNKAVITE|Synkayvite|THYLOKAY|Vitamin K 4";"Small molecule";"4.0";"530.18";"";"";"2.09";"133.52";"4";"4";"0";"4";"N";"0.62";"1.47";"None";"1.56";"-4.68";"2";"MOL";"0";"21";"8";"4";"0";"334.0007";"0.54";"ACID";"C11H20Na4O14P2";"Cc1cc(OP(=O)([O-])[O-])c2ccccc2c1OP(=O)([O-])[O-].O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+]";"QIWDGSYHBCMXSI-UHFFFAOYSA-J"
"CHEMBL2103794";"ANAMORELIN HYDROCHLORIDE";"ANAMORELIN HCL|ANAMORELIN HYDROCHLORIDE|Anamorelin hydrochloride|ONO-7643|RC-1291 HCl";"Small molecule";"3.0";"583.18";"";"";"2.72";"114.77";"5";"3";"1";"9";"N";"0.36";"12.70";"8.34";"2.36";"1.38";"3";"MOL";"0";"40";"9";"4";"1";"546.3318";"-0.27";"NEUTRAL";"C31H43ClN6O3";"CN(C)N(C)C(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1.Cl";"VFYAEUWJFGTGGO-GHTUPXNNSA-N"
"CHEMBL3989967";"LOTAMILAST";"E-6005|E6005|LOTAMILAST|RVT-501";"Small molecule";"2.0";"472.50";"1";"1";"4.39";"111.67";"8";"2";"0";"7";"N";"0.38";"None";"4.56";"4.39";"4.39";"4";"MOL";"0";"35";"9";"2";"0";"472.1747";"-1.00";"NEUTRAL";"C26H24N4O5";"CNc1nc(-c2cccc(NC(=O)c3ccc(C(=O)OC)cc3)c2)c2cc(OC)c(OC)cc2n1";"BBTFKAOFCSOZMB-UHFFFAOYSA-N"
"CHEMBL3549142";"EPETRABOROLE";"AN-3365|AN3365|EPETRABOROLE|GSK-2251052|GSK2251052";"Small molecule";"2.0";"237.06";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"237.1172";"None";"None";"C11H16BNO4";"NC[C@H]1OB(O)c2c(OCCCO)cccc21";"FXQIIDINBDJDKL-SNVBAGLBSA-N"
"CHEMBL2105748";"PRUCALOPRIDE SUCCINATE";"MOTEGRITY|PRUCALOPRIDE (AS SUCCINATE)|PRUCALOPRIDE SUCCINATE|R-108512|RESOLOR";"Small molecule";"4.0";"485.97";"2";"3";"2.09";"76.82";"5";"2";"0";"6";"N";"0.59";"None";"8.98";"0.74";"-0.84";"1";"MOL";"0";"25";"6";"3";"0";"367.1663";"-1.22";"BASE";"C22H32ClN3O7";"COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1.O=C(O)CCC(=O)O";"QZRSNVSQLGRAID-UHFFFAOYSA-N"
"CHEMBL1200430";"ESTRADIOL ACETATE";"E3A|ESTRADIOL 3-ACETATE|ESTRADIOL ACETATE|ESTRADIOL-3-ACETATE|Femring|Femtrace";"Small molecule";"4.0";"314.43";"5";"11";"3.83";"46.53";"3";"1";"0";"1";"N";"0.63";"None";"None";"3.66";"3.66";"1";"MOL";"0";"23";"3";"1";"0";"314.1882";"1.78";"NEUTRAL";"C20H26O3";"CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12";"FHXBMXJMKMWVRG-SLHNCBLASA-N"
"CHEMBL549344";"CPG-52852";"CPG-52852|PF-4878691";"Small molecule";"2.0";"361.47";"9";"16";"2.06";"102.90";"6";"2";"0";"7";"N";"0.63";"12.07";"4.96";"1.32";"1.32";"3";"MOL";"0";"25";"7";"3";"0";"361.1572";"-1.46";"NEUTRAL";"C17H23N5O2S";"CCc1nc2c(N)nc3ccccc3c2n1CCCCNS(C)(=O)=O";"YZOQZEXYFLXNKA-UHFFFAOYSA-N"
"CHEMBL2110666";"DENAGLIPTIN";"DENAGLIPTIN";"Small molecule";"2.0";"373.38";"";"";"2.89";"70.12";"3";"1";"0";"4";"N";"0.90";"None";"7.97";"2.40";"1.73";"2";"MOL";"0";"27";"4";"2";"0";"373.1402";"-0.40";"NEUTRAL";"C20H18F3N3O";"N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)C(c1ccc(F)cc1)c1ccc(F)cc1";"URRAHSMDPCMOTH-LNLFQRSKSA-N"
"CHEMBL3183740";"TRELANSERIN";"SL-650472|SL65.0472|SL650472|Trelanserin";"Small molecule";"2.0";"465.55";"";"";"2.60";"84.46";"7";"1";"0";"6";"N";"0.47";"None";"7.74";"2.28";"1.78";"4";"MOL";"0";"33";"7";"2";"0";"465.1635";"-1.87";"NEUTRAL";"C24H24FN5O2S";"NC(=O)Cn1c(=O)cc(CCN2CCN(c3nccc4sccc34)CC2)c2ccc(F)cc21";"JDLYOFUDIKMYBL-UHFFFAOYSA-N"
"CHEMBL3702854";"RILZABRUTINIB";"PRN-1008|PRN1008|RILZABRUTINIB";"Small molecule";"3.0";"665.77";"10";"36";"4.42";"138.66";"11";"1";"2";"8";"N";"0.21";"None";"6.60";"3.78";"3.72";"4";"MOL";"0";"49";"12";"2";"2";"665.3238";"-0.99";"NEUTRAL";"C36H40FN9O3";"CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1";"LCFFREMLXLZNHE-GBOLQPHISA-N"
"CHEMBL1201251";"ARBUTAMINE";"ARBUTAMINE";"Small molecule";"4.0";"317.39";"";"";"2.45";"92.95";"5";"5";"0";"8";"N";"0.38";"8.97";"9.76";"2.00";"0.77";"2";"MOL";"0";"23";"5";"5";"0";"317.1627";"0.46";"BASE";"C18H23NO4";"Oc1ccc(CCCCNC[C@H](O)c2ccc(O)c(O)c2)cc1";"IIRWWTKISYTTBL-SFHVURJKSA-N"
"CHEMBL2103842";"VARLITINIB";"AR-00334543|ARRY-334543|ARRY-543|ASLAN-001|ASLAN001|VARLITINIB|Varlitinib";"Small molecule";"2.0";"466.95";"298";"311";"5.25";"93.55";"9";"2";"1";"6";"N";"0.40";"None";"4.64";"4.67";"4.67";"4";"MOL";"0";"32";"8";"2";"1";"466.0979";"-1.34";"NEUTRAL";"C22H19ClN6O2S";"C[C@@H]1COC(Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)=N1";"UWXSAYUXVSFDBQ-CYBMUJFWSA-N"
"CHEMBL232943";"MK0686";"MK-0686|MK0686";"Small molecule";"2.0";"486.85";"12";"56";"4.32";"84.50";"4";"2";"0";"6";"N";"0.47";"6.44";"None";"4.45";"3.76";"2";"MOL";"0";"33";"6";"2";"0";"486.0969";"-1.04";"ACID";"C22H19ClF4N2O4";"COC(=O)c1c(Cl)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1";"WZZIQHIQMWJNLU-LLVKDONJSA-N"
"CHEMBL3646118";"MOLIDUSTAT";"BAY 85-3934|BAY-85-3934|MOLIDUSTAT";"Small molecule";"2.0";"314.31";"11";"22";"-0.63";"106.75";"9";"1";"0";"3";"N";"0.69";"5.20";"4.70";"-0.33";"-1.19";"3";"MOL";"0";"23";"10";"1";"0";"314.1240";"-1.80";"ACID";"C13H14N8O2";"O=c1c(-n2ccnn2)c[nH]n1-c1cc(N2CCOCC2)ncn1";"IJMBOKOTALXLKS-UHFFFAOYSA-N"
"CHEMBL2107815";"TREPROSTINIL DIOLAMINE";"ORENITRAM|TREPROSTINIL DIETHANOLAMINE|TREPROSTINIL DIOLAMIN|TREPROSTINIL DIOLAMINE|UT-15C";"Small molecule";"4.0";"495.66";"";"";"3.58";"86.99";"4";"3";"0";"10";"N";"0.53";"3.76";"None";"4.00";"0.72";"1";"MOL";"0";"28";"5";"3";"0";"390.2406";"1.34";"ACID";"C27H45NO7";"CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O.OCCNCCO";"RHWRWEUCEXUUAV-ZSESPEEFSA-N"
"CHEMBL1888176";"TROSPIUM";"TROSPIUM|TROSPIUM CATION|TROSPIUM ION|Trospium";"Small molecule";"4.0";"392.52";"4";"4";"3.77";"46.53";"3";"1";"0";"4";"N";"0.64";"11.05";"None";"-0.50";"-0.50";"2";"MOL";"0";"29";"4";"1";"0";"392.2220";"0.25";"NEUTRAL";"C25H30NO3+";"O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1";"OYYDSUSKLWTMMQ-JKHIJQBDSA-N"
"CHEMBL15677";"FENCLOFENAC";"FENCLOFENAC|Fenclofenac|R 67408|R-67408|RX 67408|RX-67408";"Small molecule";"4.0";"297.14";"7";"30";"4.41";"46.53";"2";"1";"0";"4";"N";"0.91";"3.55";"None";"4.32";"0.96";"2";"MOL";"0";"19";"3";"1";"0";"296.0007";"-0.81";"ACID";"C14H10Cl2O3";"O=C(O)Cc1ccccc1Oc1ccc(Cl)cc1Cl";"IDKAXRLETRCXKS-UHFFFAOYSA-N"
"CHEMBL1770248";"ERTUGLIFLOZIN";"ERTUGLIFLOZIN|ERTUGLIFLOZIN L-PYROGLUTAMIC ACID|ERTUGLIFLOZIN PIDOLATE|MK-8835|PF-04971729|PF-04971729-00|PF04971729|Steglatro";"Small molecule";"4.0";"436.89";"22";"67";"1.36";"108.61";"7";"4";"0";"6";"N";"0.54";"11.98";"None";"2.32";"2.32";"2";"MOL";"0";"30";"7";"4";"0";"436.1289";"0.78";"NEUTRAL";"C22H25ClO7";"CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1";"MCIACXAZCBVDEE-CUUWFGFTSA-N"
"CHEMBL26215";"OCTANOL";"1-Octanol|OCTANOL|Octan-1-ol";"Small molecule";"2.0";"130.23";"21";"41";"2.34";"20.23";"1";"1";"0";"6";"N";"0.55";"None";"None";"2.58";"2.58";"0";"MOL";"0";"9";"1";"1";"0";"130.1358";"0.83";"NEUTRAL";"C8H18O";"CCCCCCCCO";"KBPLFHHGFOOTCA-UHFFFAOYSA-N"
"CHEMBL871";"ETIDRONIC ACID";"Didronel|ETIDRONATE|ETIDRONIC ACID|Etidronate|M05BA01|NSC-227995";"Small molecule";"4.0";"206.03";"126";"720";"-0.99";"135.29";"3";"5";"0";"2";"N";"0.37";"0.70";"None";"-2.28";"-7.20";"0";"MOL";"0";"11";"7";"5";"0";"205.9745";"0.38";"ACID";"C2H8O7P2";"CC(O)(P(=O)(O)O)P(=O)(O)O";"DBVJJBKOTRCVKF-UHFFFAOYSA-N"
"CHEMBL55";"PENTAMIDINE";"GNF-Pf-3680|MB 800 FREE BASE|MB 800 [AS ISETHIONATE]|MB-800|MB-800 (AS ISETHIONATE)|MB-800 FREE BASE|MP-601205|NSC-9921|Nebupent [as isethionate]|PENTACARINAT|PENTAM 300|PENTAMIDINE|PENTAMIDINE ISETIONATE|Pentacarinat [as isethionate]|Pentam 300 [as isethionate]|Pentamidine|RP 2512 FREE BASE|RP 2512 [AS ISETHIONATE)|RP-2512|RP-2512 FREE BASE";"Small molecule";"4.0";"340.43";"290";"2200";"2.88";"118.20";"4";"4";"0";"10";"N";"0.30";"None";"12.13";"2.32";"-2.50";"2";"MOL";"0";"25";"6";"6";"1";"340.1899";"-0.14";"BASE";"C19H24N4O2";"N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1";"XDRYMKDFEDOLFX-UHFFFAOYSA-N"
"CHEMBL786";"TAMOXIFEN CITRATE";"EMBLON|FENTAMOX 10|FENTAMOX 20|I.C.I.46474 CITRATE|ICI 46,474|ICI-46474|KENTADEX|KESSAR|KESSAR 10|KESSAR 20|Kessar|NOLTAM|NOLVADEX D|NOLVADEX FTE|NOURYTAM|NSC-180973|NSC-757345|Nolvadex|OESTRIFEN-10|OESTRIFEN-20|OESTRIFEN-40|Soltamox|TAMOFEN|TAMOFENE|TAMOXIFEN CITRATE|TAMOXIFENI CITRAS|TOMAXASTA|ZEMIDE|ZITAZONIUM|Zynoplex";"Small molecule";"4.0";"563.65";"149";"390";"6.00";"12.47";"2";"0";"1";"8";"N";"0.45";"None";"8.76";"6.35";"4.97";"3";"MOL";"0";"28";"2";"0";"1";"371.2249";"-0.40";"BASE";"C32H37NO8";"CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O";"FQZYTYWMLGAPFJ-OQKDUQJOSA-N"
"CHEMBL1234579";"NITROUS OXIDE";"DINITROGEN MONOXIDE|DINITROGEN OXIDE|DINITROGENII OXIDUM|E-942|ENTONOX|FACTITIOUS AIR|FEMA NO. 2779|INS NO.942|INS-942|LAUGHING GAS|NITROGEN MONOXIDE|NITROGEN OXIDE (N(SUB 2)O)|NITROGEN PROTOXIDE|NITROGENUM OXYGENATUM|NITROUS OXIDE|Nitrous Oxide|PROTOXIDE OF NITROGEN";"Small molecule";"4.0";"44.01";"3";"22";"-0.16";"53.47";"1";"0";"0";"0";"Y";"0.28";"-1.18";"None";"0.07";"-0.05";"0";"MOL";"0";"3";"3";"0";"0";"44.0011";"0.54";"ACID";"N2O";"[N-]=[N+]=O";"GQPLMRYTRLFLPF-UHFFFAOYSA-N"
"CHEMBL29";"BENZYLPENICILLIN";"BENZYL PENICILLIN|BENZYLPENICILLIN|BENZYLPENICILLIN |Benzylpenicillin|Bicillin|CRYSTAPEN G|J01CE01|NSC-193396|PENICILLIN G|Penicillin G|Penicillin-2|Permapen|Pfizerpen-AS";"Small molecule";"4.0";"334.40";"355";"3891";"0.86";"86.71";"4";"2";"0";"4";"N";"0.80";"3.53";"None";"1.08";"-2.29";"1";"MOL";"0";"23";"6";"2";"0";"334.0987";"0.34";"ACID";"C16H18N2O4S";"CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O";"JGSARLDLIJGVTE-MBNYWOFBSA-N"
"CHEMBL1672054";"CASOPITANT";"CASOPITANT|Casopitant|GW-679769|GW679769|Rezonic|Zunrisa";"Small molecule";"3.0";"616.62";"18";"89";"6.65";"47.10";"3";"0";"2";"4";"N";"0.36";"None";"7.31";"4.97";"4.71";"2";"MOL";"0";"43";"6";"0";"2";"616.2648";"-0.99";"NEUTRAL";"C30H35F7N4O2";"CC(=O)N1CCN([C@H]2CCN(C(=O)N(C)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)CC1";"XGGTZCKQRWXCHW-WMTVXVAQSA-N"
"CHEMBL2103745";"SAXAGLIPTIN";"BMS-477118|BMS-477118-11|NSC-760407|ONGLYZA|SAXAGLIPTIN|SAXAGLIPTIN HYDRATE|SAXAGLIPTIN MONOHYDRATE";"Small molecule";"4.0";"333.43";"1";"1";"1.16";"90.35";"4";"2";"0";"2";"N";"0.80";"None";"7.90";"-0.08";"-0.70";"0";"MOL";"0";"23";"5";"3";"0";"315.1947";"0.17";"NEUTRAL";"C18H27N3O3";"N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2.O";"AFNTWHMDBNQQPX-NHKADLRUSA-N"
"CHEMBL2007389";"LUCANTHONE HYDROCHLORIDE";"79 T61|79-T61|LUCANTHONE HCL|LUCANTHONE HYDROCHLORIDE|MIRACIL D|MIRACOL|MS-752|NILODIN|NSC-14574|RP-3735|TIXANTONE";"Small molecule";"2.0";"376.95";"61";"62";"4.48";"32.34";"4";"1";"0";"6";"N";"0.67";"None";"8.69";"5.02";"3.70";"3";"MOL";"0";"24";"3";"1";"0";"340.1609";"-1.38";"BASE";"C20H25ClN2OS";"CCN(CC)CCNc1ccc(C)c2sc3ccccc3c(=O)c12.Cl";"LAOOXBLMIJHMFO-UHFFFAOYSA-N"
"CHEMBL2107309";"ALAGEBRIUM CHLORIDE";"ALAGEBRIUM CHLORIDE|ALT-711";"Small molecule";"2.0";"267.78";"";"";"2.54";"20.95";"2";"0";"0";"3";"Y";"0.59";"None";"None";"-0.86";"-0.86";"2";"MOL";"0";"16";"2";"0";"0";"232.0791";"-0.56";"NEUTRAL";"C13H14ClNOS";"Cc1sc[n+](CC(=O)c2ccccc2)c1C.[Cl-]";"MKOMESMZHZNBIZ-UHFFFAOYSA-M"
"CHEMBL3544978";"ZOLIFLODACIN";"AZD-0914|AZD0914|ETX-0914|ETX0914|ZOLIFLODACIN";"Small molecule";"3.0";"487.44";"11";"39";"1.20";"143.31";"9";"2";"0";"1";"N";"0.57";"7.31";"None";"1.51";"1.17";"2";"MOL";"0";"35";"12";"2";"1";"487.1503";"-0.17";"NEUTRAL";"C22H22FN5O7";"C[C@@H]1CN2c3c(cc4c(N5C(=O)OC[C@@H]5C)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1";"ZSWMIFNWDQEXDT-ZESJGQACSA-N"
"CHEMBL1183349";"ISAVUCONAZONIUM";"BAL-8557|BAL-8557-000|BAL-8557000|BAL8557|BAL8557-000|ISAVUCONAZONIUM|ISAVUCONAZONIUM CATION|ISAVUCONAZONIUM ION";"Small molecule";"4.0";"717.78";"9";"10";"4.58";"159.37";"12";"2";"2";"13";"N";"0.13";"12.55";"6.45";"0.52";"0.48";"5";"MOL";"0";"51";"13";"2";"2";"717.2414";"-1.15";"NEUTRAL";"C35H35F2N8O5S+";"CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1";"RSWOJTICKMKTER-QXLBVTBOSA-N"
"CHEMBL3545307";"MERESTINIB";"LY-2801653|LY2801653|MERESTINIB";"Small molecule";"2.0";"552.54";"304";"320";"5.75";"106.83";"7";"2";"2";"6";"N";"0.27";"13.03";"2.29";"4.31";"4.31";"6";"MOL";"0";"41";"9";"2";"2";"552.1721";"-1.82";"NEUTRAL";"C30H22F2N6O3";"Cc1ccc(C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3-c3cn[nH]c3)c(F)c2)c(=O)n1-c1ccc(F)cc1";"QHADVLVFMKEIIP-UHFFFAOYSA-N"
"CHEMBL3353541";"GLPG-0974";"GLPG-0974|GLPG0974";"Small molecule";"2.0";"485.01";"40";"104";"5.05";"77.92";"4";"1";"1";"8";"N";"0.48";"4.18";"None";"4.13";"1.08";"3";"MOL";"0";"33";"6";"1";"1";"484.1224";"-1.18";"ACID";"C25H25ClN2O4S";"C[C@]1(C(=O)N(CCCC(=O)O)Cc2cccc(Cl)c2)CCN1C(=O)c1csc2ccccc12";"MPMKMQHJHDHPBE-RUZDIDTESA-N"
"CHEMBL91829";"RUBOXISTAURIN";"Arxxant|LY-333531|RUBOXISTAURIN|Ruboxistaurin";"Small molecule";"3.0";"468.56";"487";"1341";"3.51";"68.50";"6";"1";"0";"2";"N";"0.46";"9.76";"8.75";"2.98";"1.85";"4";"MOL";"0";"35";"7";"1";"0";"468.2161";"-0.11";"BASE";"C28H28N4O3";"CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1";"ZCBUQCWBWNUWSU-SFHVURJKSA-N"
"CHEMBL2360580";"BUCLIZINE HYDROCHLORIDE";"APHILAN|BUCLADIN-S|BUCLINA|BUCLIZINE DIHYDROCHLORIDE|BUCLIZINE HCL|BUCLIZINE HYDROCHLORIDE|BUCLODIN|Bucladin|EQUIVERT|LONGIFENE|NSC-25141|SOFTRAN|UCB 4445|UCB-4445";"Small molecule";"4.0";"505.96";"2";"4";"6.54";"6.48";"2";"0";"1";"5";"N";"0.45";"None";"7.60";"7.42";"7.01";"3";"MOL";"0";"31";"2";"0";"1";"432.2332";"-1.32";"NEUTRAL";"C28H35Cl3N2";"CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1.Cl.Cl";"SDBHDSZKNVDKNU-UHFFFAOYSA-N"
"CHEMBL2178578";"VERCIRNON";"CCX-282-B|CCX282|GSK-1605786|GSK1605786|VERCIRNON|Vercirnon|Verecimon|vercirnon";"Small molecule";"3.0";"444.94";"37";"1058";"4.30";"90.18";"4";"1";"0";"5";"N";"0.36";"7.30";"0.50";"3.59";"3.30";"3";"MOL";"0";"30";"6";"1";"0";"444.0911";"-1.69";"NEUTRAL";"C22H21ClN2O4S";"CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1";"JRWROCIMSDXGOZ-UHFFFAOYSA-N"
"CHEMBL52885";"ENMD-981693";"ENMD 981693|ENMD-2076|ENMD-2076 FREE BASE|ENMD-981693|MKC 1|MKC-1|R-440|RO 31-7453|RO-31-7453|Ro-317453";"Small molecule";"2.0";"400.39";"1";"1";"3.15";"99.17";"6";"1";"0";"3";"N";"0.32";"9.71";"None";"3.29";"3.28";"4";"MOL";"0";"30";"8";"1";"0";"400.1172";"-0.62";"NEUTRAL";"C22H16N4O4";"Cn1cc(C2=C(c3cn(C)c4cc([N+](=O)[O-])ccc34)C(=O)NC2=O)c2ccccc21";"OVSKGTONMLKNPZ-UHFFFAOYSA-N"
"CHEMBL2393130";"APABETALONE";"APABETALONE|RVX-000222|RVX-208|RVX000222";"Small molecule";"3.0";"370.41";"45";"246";"2.60";"93.67";"6";"2";"0";"6";"N";"0.69";"7.89";"2.78";"2.49";"2.39";"3";"MOL";"0";"27";"7";"2";"0";"370.1529";"-0.21";"NEUTRAL";"C20H22N2O5";"COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCO)c(C)c3)nc2c1";"NETXMUIMUZJUTB-UHFFFAOYSA-N"
"CHEMBL494753";"ESTRONE SULFURIC ACID";"Estrone Sulphate";"Small molecule";"4.0";"350.44";"50";"225";"3.29";"80.67";"4";"1";"0";"2";"N";"0.83";"-1.75";"None";"3.83";"1.46";"1";"MOL";"0";"24";"5";"1";"0";"350.1188";"1.70";"ACID";"C18H22O5S";"C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O";"JKKFKPJIXZFSSB-CBZIJGRNSA-N"
"CHEMBL282614";"ELTOPRAZINE";"DU-28853|ELTOPRAZINE";"Small molecule";"2.0";"220.27";"11";"33";"0.87";"33.73";"4";"1";"0";"1";"N";"0.76";"None";"8.83";"1.06";"-0.38";"1";"MOL";"0";"16";"4";"1";"0";"220.1212";"-0.68";"BASE";"C12H16N2O2";"c1cc2c(c(N3CCNCC3)c1)OCCO2";"WVLHGCRWEHCIOT-UHFFFAOYSA-N"
"CHEMBL3545181";"TIOTROPIUM BROMIDE";"BA 679 BR|BA-679 BR|BA-679-BR|BA-679BR|SPIRIVA RESPIMAT|Spiriva|TIOTROPIUM BROMIDE|TIOTROPIUM BROMIDE ANHYDROUS|TIOTROPIUM BROMIDE HYDRATE|TIOTROPIUM BROMIDE MONOHYDRATE";"Small molecule";"4.0";"490.44";"54";"190";"2.35";"59.06";"6";"1";"0";"4";"N";"0.49";"10.35";"None";"-1.76";"-1.75";"2";"MOL";"0";"26";"5";"1";"0";"392.0985";"0.51";"NEUTRAL";"C19H24BrNO5S2";"C[N+]1(C)[C@@H]2C[C@@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12.O.[Br-]";"MQLXPRBEAHBZTK-SEINRUQRSA-M"
"CHEMBL3306803";"LUMATEPERONE";"ITI 007|ITI-007|ITI-722|ITI007|LUMATEPERONE";"Small molecule";"4.0";"393.51";"3";"4";"3.92";"26.79";"4";"0";"0";"5";"N";"0.72";"None";"8.47";"3.59";"2.49";"2";"MOL";"0";"29";"4";"0";"0";"393.2216";"-0.93";"NEUTRAL";"C24H28FN3O";"CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12";"HOIIHACBCFLJET-SFTDATJTSA-N"
"CHEMBL4594301";"REMIMAZOLAM BESYLATE";"BIPRAZINE PF|BYFAVO|CNS 7056 besylate|CNS 7056B|CNS-7056 BESYLATE|CNS-7056B|GW-502056X|GW502056X|ONO-2745BS|ONO-IN-251|REMIMAZOLAM BESILATE|REMIMAZOLAM BESYLATE|RF-10007|RF10007|SP148.5";"Small molecule";"4.0";"597.49";"";"";"4.18";"69.37";"6";"0";"0";"4";"N";"0.57";"None";"5.61";"3.75";"3.75";"3";"MOL";"0";"28";"6";"0";"0";"438.0691";"-0.59";"NEUTRAL";"C27H25BrN4O5S";"COC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21.O=S(=O)(O)c1ccccc1";"QMTKNJZIWGTNTE-LMOVPXPDSA-N"
"CHEMBL3590106";"ULIXERTINIB";"BVD-523|BVD-ERK|ULIXERTINIB|Ulixertinib|VRT-752271";"Small molecule";"2.0";"433.34";"301";"343";"4.67";"90.04";"4";"4";"0";"7";"N";"0.44";"12.78";"4.65";"3.62";"3.62";"3";"MOL";"0";"29";"6";"4";"0";"432.1120";"-1.08";"NEUTRAL";"C21H22Cl2N4O2";"CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1";"KSERXGMCDHOLSS-LJQANCHMSA-N"
"CHEMBL1200578";"THEOPHYLLINE SODIUM GLYCINATE";"Asbron|BRONCHOPARAT|ENGLATE|GLYCIN THEOPHYLLINATE|GLYTHEONATE|PANOPHYLLINE|SYNOPHYLATE|THEONATE SODIUM|THEOPHYLLINE SODIUM GLYCINATE";"Small molecule";"4.0";"277.22";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"255.0968";"None";"None";"C9H12N5NaO4";"Cn1c(=O)c2[nH]cnc2n(C)c1=O.NCC(=O)[O-].[Na+]";"AIJQWRAOMFRHTQ-UHFFFAOYSA-M"
"CHEMBL1742466";"LANDIOLOL";"AOP-200704|AOP200704|LANDIOLOL|LDLL-600|LDLL600|ONO-1101";"Small molecule";"3.0";"509.60";"1";"1";"0.69";"127.82";"9";"3";"1";"13";"N";"0.26";"None";"8.79";"0.35";"-1.05";"1";"MOL";"0";"36";"11";"3";"2";"509.2737";"-0.54";"BASE";"C25H39N3O8";"CC1(C)OC[C@@H](COC(=O)CCc2ccc(OC[C@@H](O)CNCCNC(=O)N3CCOCC3)cc2)O1";"WMDSZGFJQKSLLH-RBBKRZOGSA-N"
"CHEMBL4297625";"LICOGLIFLOZIN";"LICOGLIFLOZIN|LIK-066|LIK066";"Small molecule";"2.0";"416.47";"2";"2";"1.13";"108.61";"7";"4";"0";"5";"N";"0.58";"12.57";"None";"1.78";"1.78";"2";"MOL";"0";"30";"7";"4";"0";"416.1835";"1.04";"NEUTRAL";"C23H28O7";"CCc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)OCCO2";"XFJAMQQAAMJFGB-ZQGJOIPISA-N"
"CHEMBL250892";"(R)-MELPHALAN";"(R)-MELPHALAN|melphalan";"Small molecule";"3.0";"305.21";"11";"16";"1.93";"66.56";"3";"2";"0";"8";"N";"0.72";"1.29";"9.51";"0.25";"0.25";"1";"MOL";"0";"19";"4";"3";"0";"304.0745";"-0.07";"ZWITTERION";"C13H18Cl2N2O2";"N[C@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O";"SGDBTWWWUNNDEQ-GFCCVEGCSA-N"
"CHEMBL4296717";"RESMINOSTAT";"4SC-201|BYK-408740|BYK408740|RAS-2410|RAS2410|RESMINOSTAT";"Small molecule";"2.0";"349.41";"5";"15";"1.31";"91.64";"6";"2";"0";"6";"N";"0.47";"9.57";"8.23";"1.10";"0.36";"2";"MOL";"0";"24";"7";"2";"0";"349.1096";"-0.96";"NEUTRAL";"C16H19N3O4S";"CN(C)Cc1ccc(S(=O)(=O)n2ccc(/C=C/C(=O)NO)c2)cc1";"FECGNJPYVFEKOD-VMPITWQZSA-N"
"CHEMBL1162175";"REGRELOR";"REGRELOR";"Small molecule";"2.0";"532.45";"5";"7";"1.80";"179.18";"10";"4";"1";"8";"N";"0.31";"1.18";"2.23";"0.65";"-1.66";"3";"MOL";"0";"37";"14";"4";"2";"532.1471";"0.14";"ACID";"C22H25N6O8P";"CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H]2O[C@H](/C=C/c3ccccc3)O[C@H]21";"NXHAXEBZOXCDKD-XIXRRVGJSA-N"
"CHEMBL1255582";"FIPAMEZOLE";"FIPAMEZOLE";"Small molecule";"2.0";"230.29";"5";"9";"3.00";"28.68";"1";"1";"0";"2";"Y";"0.84";"None";"6.57";"3.56";"3.50";"2";"MOL";"0";"17";"2";"1";"0";"230.1219";"-0.45";"NEUTRAL";"C14H15FN2";"CCC1(c2c[nH]cn2)Cc2ccc(F)cc2C1";"KXSUAWAUCNFBQJ-UHFFFAOYSA-N"
"CHEMBL1201016";"CEFPODOXIME PROXETIL";"BANAN|CEFPODOXIME PROXETIL|CS-807|NSC-759161|U-76252|Vantin";"Small molecule";"4.0";"557.61";"24";"78";"0.83";"180.97";"14";"2";"2";"10";"N";"0.14";"10.99";"3.28";"1.33";"1.33";"1";"MOL";"0";"37";"14";"3";"2";"557.1250";"-0.14";"NEUTRAL";"C21H27N5O9S2";"COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1";"LTINZAODLRIQIX-FBXRGJNPSA-N"
"CHEMBL1152";"PREDNISOLONE ACETATE";"ECONOPRED|FLO-PRED|Meticortelone|NSC-10966|Omnipred|PRED FORTE|PRED FTE|PRED MILD|PREDNISOLONE 21-ACETATE|PREDNISOLONE ACETATE|PREDNISOLONI ACETAS|Prednisolone Acetate|Sterane|ULTRACORTENOL";"Small molecule";"4.0";"402.49";"26";"41";"2.13";"100.90";"6";"2";"0";"3";"N";"0.70";"12.61";"None";"1.71";"1.71";"0";"MOL";"0";"29";"6";"2";"0";"402.2042";"2.32";"NEUTRAL";"C23H30O6";"CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C";"LRJOMUJRLNCICJ-JZYPGELDSA-N"
"CHEMBL857";"BIOTIN";"BIOTIN|Bioepiderm|Biotin|Biotin 100|D-BIOTIN|MD-1003|NSC-63865|RITATIN|VITAMIN B7|Vitamin H";"Small molecule";"4.0";"244.32";"26";"62";"0.80";"78.43";"3";"3";"0";"5";"N";"0.49";"4.40";"None";"0.32";"-2.57";"0";"MOL";"0";"16";"5";"3";"0";"244.0882";"0.02";"ACID";"C10H16N2O3S";"O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21";"YBJHBAHKTGYVGT-ZKWXMUAHSA-N"
"CHEMBL307145";"PYROGALLOL";"NSC-5035|PYROGALLIC ACID|PYROGALLOL";"Small molecule";"4.0";"126.11";"162";"581";"0.80";"60.69";"3";"3";"0";"0";"N";"0.45";"8.94";"None";"1.06";"1.05";"1";"MOL";"0";"9";"3";"3";"0";"126.0317";"0.80";"NEUTRAL";"C6H6O3";"Oc1cccc(O)c1O";"WQGWDDDVZFFDIG-UHFFFAOYSA-N"
"CHEMBL1201729";"DRONEDARONE HYDROCHLORIDE";"DRONEDARONE HCL|DRONEDARONE HYDROCHLORIDE|MULTAQ|SR-33598B|SR33598B";"Small molecule";"4.0";"593.23";"10";"16";"7.05";"88.85";"6";"1";"2";"18";"N";"0.13";"9.08";"9.79";"5.28";"3.96";"3";"MOL";"0";"39";"7";"1";"2";"556.2971";"-0.79";"BASE";"C31H45ClN2O5S";"CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1.Cl";"DWKVCQXJYURSIQ-UHFFFAOYSA-N"
"CHEMBL182";"GANCICLOVIR";"BW 759U|BW-759U|CYMEVENE|Cymevene|Cytovene|GANCICLOVIR|GANCYCLOVIR|GANZYK-RTU|NSC-759656|RS-21592|VALGANCICLOVIR HYDROCHLORIDE IMPURITY A|VIRGAN|Vitrasert|ZIRGAN";"Small molecule";"4.0";"255.23";"240";"2349";"-1.97";"139.28";"8";"4";"0";"5";"N";"0.49";"10.16";"0.58";"-2.18";"-2.18";"2";"MOL";"0";"18";"9";"5";"0";"255.0968";"0.38";"NEUTRAL";"C9H13N5O4";"Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1";"IRSCQMHQWWYFCW-UHFFFAOYSA-N"
"CHEMBL1568698";"GANAXOLONE";"CCD 1042|CCD-1042|DEA NO. 2401|GANAXOLONE|ZTALMY";"Small molecule";"4.0";"332.53";"24";"41";"4.99";"37.30";"2";"1";"0";"1";"N";"0.73";"None";"None";"4.27";"4.27";"0";"MOL";"0";"24";"2";"1";"0";"332.2715";"2.19";"NEUTRAL";"C22H36O2";"CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C";"PGTVWKLGGCQMBR-FLBATMFCSA-N"
"CHEMBL3707366";"ALANYL GLUTAMINE";"ALA-GLN|ALANYL GLUTAMINE|ALANYL-GLUTAMINE DIPEPTIDE|DIPEPTAMIN|FEMA NO. 4712|GLUTAMAX|L-ALANYL-L-GLUTAMINE|L-ALANYL-L-GLUTAMINE AMINO ACID|SUSTAMINE";"Small molecule";"3.0";"217.22";"2";"7";"-1.83";"135.51";"4";"4";"0";"6";"N";"0.41";"3.57";"8.39";"-4.54";"-4.58";"0";"MOL";"0";"15";"7";"6";"1";"217.1063";"0.11";"ACID";"C8H15N3O4";"C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O";"HJCMDXDYPOUFDY-WHFBIAKZSA-N"
"CHEMBL643";"PROMETHAZINE";"DIMAPP|DIPHERGAN|FARGAN|NSC-30321|PROAZAMINE|PROCIT|PROMETAZIN|PROMETHAZINE|PROTAZINE|PROTHAZIN|Phenergan|Promethacon|Promethazine|Promethegan|RP-3277|Remsed|VALLERGINE|Zipan-25|Zipan-50";"Small molecule";"4.0";"284.43";"177";"2331";"4.24";"6.48";"3";"0";"0";"3";"N";"0.83";"None";"9.05";"4.29";"2.64";"2";"MOL";"0";"20";"2";"0";"0";"284.1347";"-0.97";"BASE";"C17H20N2S";"CC(CN1c2ccccc2Sc2ccccc21)N(C)C";"PWWVAXIEGOYWEE-UHFFFAOYSA-N"
"CHEMBL467";"HYDROXYUREA";"Droxia|HYDROXYCARBAMIDE|HYDROXYUREA|Hydrea|NSC-32065|SIKLOS|SQ 1089|SQ-1089";"Small molecule";"4.0";"76.05";"232";"1092";"-0.96";"75.35";"2";"3";"0";"0";"N";"0.26";"10.14";"None";"-1.37";"-1.37";"0";"MOL";"0";"5";"4";"4";"0";"76.0273";"-0.32";"NEUTRAL";"CH4N2O2";"NC(=O)NO";"VSNHCAURESNICA-UHFFFAOYSA-N"
"CHEMBL2106155";"ENCAINIDE HYDROCHLORIDE";"ENCAINIDE HCL|ENCAINIDE HYDROCHLORIDE|Enkaid|MJ 9067-1|MJ-9067|MJ-9067-1";"Small molecule";"4.0";"388.94";"1";"1";"4.36";"41.57";"3";"1";"0";"6";"N";"0.84";"None";"9.48";"4.49";"2.42";"2";"MOL";"0";"26";"4";"1";"0";"352.2151";"-0.84";"BASE";"C22H29ClN2O2";"COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1.Cl";"OJIIZIWOLTYOBS-UHFFFAOYSA-N"
"CHEMBL1200507";"IODIXANOL";"2-5410-3A|2-541O-3A|IODIXANOL|NSC-760069|VISIPAQUE 270|VISIPAQUE 320|Visipaque";"Unknown";"4.0";"1550.19";"3";"51";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1549.7133";"None";"None";"C35H44I6N6O15";"CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I";"NBQNWMBBSKPBAY-UHFFFAOYSA-N"
"CHEMBL1200395";"ORPHENADRINE CITRATE";"NSC-757238|Norflex|ORPHENADINE CITRATE|ORPHENADRINE (CITRATE)|ORPHENADRINE CITRATE|ORPHENADRINE DIHYDROGEN CITRATE|Orphenadrine (Citrate)";"Small molecule";"4.0";"461.51";"19";"44";"3.66";"12.47";"2";"0";"0";"6";"N";"0.79";"None";"8.87";"4.17";"2.69";"2";"MOL";"0";"20";"2";"0";"0";"269.1780";"-0.72";"BASE";"C24H31NO8";"Cc1ccccc1C(OCCN(C)C)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O";"MMMNTDFSPSQXJP-UHFFFAOYSA-N"
"CHEMBL734";"ACETOHYDROXAMIC ACID";"ACETOHYDROXAMIC ACID|Lithostat|NSC-176136";"Small molecule";"4.0";"75.07";"46";"137";"-0.49";"49.33";"2";"2";"0";"0";"Y";"0.30";"8.94";"None";"-1.03";"-1.05";"0";"MOL";"0";"5";"3";"2";"0";"75.0320";"0.02";"NEUTRAL";"C2H5NO2";"CC(=O)NO";"RRUDCFGSUDOHDG-UHFFFAOYSA-N"
"CHEMBL2105712";"AFATINIB DIMALEATE";"AFATINIB DIMALEATE|AFATINIB MALEATE|BIBW-2992 MA2|BIBW-2992-MA2|BIBW-2992MA2|BIBW2992 MA2|BIBW2992-MA2|GILOTRIF";"Small molecule";"4.0";"718.09";"34";"842";"4.39";"88.61";"7";"2";"0";"8";"N";"0.46";"12.49";"8.81";"3.76";"2.34";"3";"MOL";"0";"34";"8";"2";"0";"485.1630";"-1.14";"BASE";"C32H33ClFN5O11";"CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O";"USNRYVNRPYXCSP-JUGPPOIOSA-N"
"CHEMBL1200328";"DULOXETINE HYDROCHLORIDE";"ARICLAIM|Ariclaim|Cymbalta|DRIZALMA SPRINKLE|DUCILTIA|DULOXETINE (AS HYDROCHLORIDE)|DULOXETINE HCL|DULOXETINE HYDROCHLORIDE|DULOXETINE MYLAN|LY-248686|LY-248686 HCL|LY248686 HCL|NSC-759112|XERISTAR|YENTREVE";"Small molecule";"4.0";"333.88";"24";"53";"4.63";"21.26";"3";"1";"0";"6";"N";"0.72";"None";"9.70";"4.20";"1.94";"3";"MOL";"0";"21";"2";"1";"0";"297.1187";"-0.54";"BASE";"C18H20ClNOS";"CNCC[C@H](Oc1cccc2ccccc12)c1cccs1.Cl";"BFFSMCNJSOPUAY-LMOVPXPDSA-N"
"CHEMBL1627367";"FLUOROESTRADIOL";"16.ALPHA.-FLUOROESTRADIOL|FLUOROESTRADIOL, 16.ALPHA.-|fluoroestradiol";"Small molecule";"4.0";"290.38";"9";"114";"3.56";"40.46";"2";"2";"0";"0";"N";"0.77";"10.33";"None";"3.56";"3.56";"1";"MOL";"0";"21";"2";"2";"0";"290.1682";"1.91";"NEUTRAL";"C18H23FO2";"C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](F)[C@@H]2O";"KDLLNMRYZGUVMA-ZXXIGWHRSA-N"
"CHEMBL1921904";"AZD-9164";"AZD 9164|AZD-9164|AZD9164|J3.232.015E";"Small molecule";"2.0";"465.63";"6";"11";"4.92";"29.54";"3";"0";"0";"7";"N";"0.43";"None";"6.71";"1.40";"1.32";"2";"MOL";"0";"34";"4";"0";"0";"465.2912";"-0.17";"NEUTRAL";"C29H38FN2O2+";"C[C@@](C(=O)O[C@H]1C[N+]2(CCc3ccc(F)cc3)CCC1CC2)(c1ccccc1)N1CCCCC1";"FNYFFCOCVNTJCD-NNMXADRKSA-N"
"CHEMBL1200376";"BETAMETHASONE BENZOATE";"BETAMETHASONE 17-BENZOATE|BETAMETHASONE BENZOATE|Uticort|W 5975|W-5975";"Small molecule";"4.0";"496.58";"1";"18";"3.76";"100.90";"6";"2";"0";"4";"N";"0.62";"13.41";"None";"4.18";"4.18";"1";"MOL";"0";"36";"6";"2";"0";"496.2261";"1.74";"NEUTRAL";"C29H33FO6";"C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccccc1)C(=O)CO";"SOQJPQZCPBDOMF-YCUXZELOSA-N"
"CHEMBL75133";"IRX-4204";"AGN-194204|AGN194204|IRX-4204|KB-145960|NRX-194204|NRX194204|VTP-194204";"Small molecule";"2.0";"352.52";"8";"22";"5.90";"37.30";"1";"1";"1";"4";"N";"0.54";"4.60";"None";"6.31";"3.58";"1";"MOL";"0";"26";"2";"1";"1";"352.2402";"1.35";"ACID";"C24H32O2";"CC(/C=C/[C@@H]1C[C@]1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O";"BOOOLEGQBVUTKC-NVQSDHBMSA-N"
"CHEMBL3039517";"RABUSERTIB";"IC-83|LY-2603618|LY2603618|RABUSERTIB|Rabusertib";"Small molecule";"2.0";"436.31";"310";"325";"2.87";"97.40";"6";"3";"0";"5";"N";"0.67";"10.33";"8.19";"2.01";"1.15";"2";"MOL";"0";"27";"8";"3";"0";"435.0906";"-1.18";"NEUTRAL";"C18H22BrN5O3";"Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CNCCO2)cn1";"SYYBDNPGDKKJDU-ZDUSSCGKSA-N"
"CHEMBL93268";"SODIUM NITRITE";"E250|INS NO.250|INS-250|NATRII NITRIS|NATRUM NITROSUM|NITROUS ACID SODA|NITROUS ACID, SODIUM SALT|NSC-77391|SODIUM NITRITE|Sodium Nitrite";"Small molecule";"4.0";"69.00";"30";"153";"0.14";"49.66";"2";"1";"0";"0";"Y";"0.31";"None";"None";"0.17";"0.17";"0";"MOL";"0";"3";"3";"1";"0";"47.0007";"0.14";"NEUTRAL";"NNaO2";"O=N[O-].[Na+]";"LPXPTNMVRIOKMN-UHFFFAOYSA-M"
"CHEMBL1201148";"MEPREDNISONE";"Betapar|MEPREDNISONE|NSC-527579|SCH 4358|SCH-4358";"Small molecule";"4.0";"372.46";"3";"8";"2.01";"91.67";"5";"2";"0";"2";"N";"0.77";"12.44";"None";"2.02";"2.02";"0";"MOL";"0";"27";"5";"2";"0";"372.1937";"2.25";"NEUTRAL";"C22H28O5";"C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)CO";"PIDANAQULIKBQS-RNUIGHNZSA-N"
"CHEMBL8085";"LYSINE";"LYSINE";"Small molecule";"4.0";"146.19";"22";"52";"-0.47";"89.34";"3";"3";"0";"5";"N";"0.46";"2.74";"10.29";"-3.21";"-4.98";"0";"MOL";"0";"10";"4";"5";"0";"146.1055";"1.45";"ZWITTERION";"C6H14N2O2";"NCCCC[C@H](N)C(=O)O";"KDXKERNSBIXSRK-YFKPBYRVSA-N"
"CHEMBL4297513";"IBREXAFUNGERP";"IBREXAFUNGERP|MK 3118|MK-3118|MK-3118 FREE BASE|SCY-078";"Small molecule";"4.0";"730.05";"9";"51";"8.62";"125.38";"8";"2";"2";"8";"N";"0.26";"4.39";"9.75";"4.90";"4.90";"2";"MOL";"0";"53";"9";"3";"2";"729.5193";"1.10";"ZWITTERION";"C44H67N5O4";"CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@](C)(N)C(C)(C)C)[C@H](n4ncnc4-c4ccncc4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O";"BODYFEUFKHPRCK-ZCZMVWJSSA-N"
"CHEMBL91397";"RUPATADINE";"RUPATADINE|UR-12592";"Small molecule";"3.0";"415.97";"10";"29";"5.63";"29.02";"3";"0";"1";"2";"N";"0.54";"None";"7.19";"5.37";"5.16";"3";"MOL";"0";"30";"3";"0";"1";"415.1815";"-0.71";"NEUTRAL";"C26H26ClN3";"Cc1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1";"WUZYKBABMWJHDL-UHFFFAOYSA-N"
"CHEMBL2105857";"AFELETECAN";"AFELETECAN";"Small molecule";"2.0";"895.99";"";"";"2.95";"237.48";"15";"6";"3";"13";"N";"0.07";"11.67";"6.53";"2.96";"2.91";"5";"MOL";"0";"64";"18";"6";"3";"895.3211";"0.67";"NEUTRAL";"C45H49N7O11S";"CC[C@@]1(OC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]cn2)NC(=S)Nc2ccc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]3O)cc2)C(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1";"SLOJCSGNHWIKIG-JNYZSSQASA-N"
"CHEMBL1200621";"GEMIFLOXACIN MESYLATE";"Factive|GEMIFLOXACIN MESILATE|GEMIFLOXACIN MESYLATE|GEMIFLOXACIN METHANESULFONATE|LB 20304A|LB-20304A|SB-265805-S";"Small molecule";"4.0";"485.49";"26";"69";"0.97";"123.04";"8";"2";"0";"5";"N";"0.73";"5.35";"9.23";"-0.91";"-0.91";"2";"MOL";"0";"28";"9";"3";"0";"389.1499";"-0.47";"ZWITTERION";"C19H24FN5O7S";"CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN.CS(=O)(=O)O";"JIYMVSQRGZEYAX-CWUUNJJBSA-N"
"CHEMBL3989834";"AVOSENTAN";"AVOSENTAN|Avosentan|RO 67-0565|RO-67-0565|RO670565|SPP-301|SPP301";"Small molecule";"3.0";"479.52";"4";"10";"3.85";"125.42";"9";"1";"0";"8";"N";"0.40";"5.22";"3.55";"3.78";"2.89";"4";"MOL";"0";"34";"10";"1";"0";"479.1263";"-1.15";"ACID";"C23H21N5O5S";"COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccncc2)nc1OC";"YBWLTKFZAOSWSM-UHFFFAOYSA-N"
"CHEMBL15023";"TRIFLUPERIDOL";"MCN-JR-2498|NSC-170978|R-2498|TRIFLUPERIDOL|Triperidol";"Small molecule";"4.0";"409.42";"33";"51";"4.79";"40.54";"3";"1";"0";"6";"N";"0.55";"13.93";"8.02";"3.93";"3.22";"2";"MOL";"0";"29";"3";"1";"0";"409.1665";"-1.02";"NEUTRAL";"C22H23F4NO2";"O=C(CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1";"GPMXUUPHFNMNDH-UHFFFAOYSA-N"
"CHEMBL4744254";"BERSACAPAVIR";"BERSACAPAVIR|JNJ-56136379|JNJ-6379";"Small molecule";"2.0";"418.37";"2";"11";"2.52";"103.99";"5";"2";"0";"5";"N";"0.73";"8.20";"None";"2.49";"2.43";"2";"MOL";"0";"28";"7";"2";"0";"418.0723";"-2.07";"NEUTRAL";"C16H14F4N4O3S";"C[C@H](NS(=O)(=O)c1cc(C(=O)Nc2ccc(F)c(C#N)c2)n(C)c1)C(F)(F)F";"SBVBIDUKSBJYEF-VIFPVBQESA-N"
"CHEMBL1591";"DEMECLOCYCLINE";"DEMECLOCYCLINE|DEMETHYLCHLORTETRACYCLINE|Demeclocycline";"Small molecule";"4.0";"464.86";"24";"77";"0.26";"181.62";"9";"6";"1";"2";"N";"0.33";"2.59";"8.54";"-3.17";"-3.61";"1";"MOL";"0";"32";"10";"7";"1";"464.0986";"1.56";"ZWITTERION";"C21H21ClN2O8";"CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12";"FMTDIUIBLCQGJB-SEYHBJAFSA-N"
"CHEMBL15192";"LAPACHONE";".BETA.-LAPACHONE|ARQ 501|ARQ-501|BETA LAPACHONE|BETA-LAP-WJ|Beta-Lapachone|LAPACHONE|Lapachone, Beta-|MB-12066|NSC-26326|NSC-629749";"Small molecule";"2.0";"242.27";"201";"749";"2.75";"43.37";"3";"0";"0";"0";"Y";"0.66";"None";"None";"2.63";"2.63";"1";"MOL";"0";"18";"3";"0";"0";"242.0943";"1.52";"NEUTRAL";"C15H14O3";"CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O";"QZPQTZZNNJUOLS-UHFFFAOYSA-N"
"CHEMBL2177390";"IPATASERTIB";"GDC-0068|IPATASERTIB|Ipatasertib|RG-7440|RG7440";"Small molecule";"3.0";"458.01";"28";"85";"3.10";"81.59";"6";"2";"0";"6";"N";"0.69";"13.68";"9.49";"2.92";"0.86";"2";"MOL";"0";"32";"7";"2";"0";"457.2245";"-0.65";"BASE";"C24H32ClN5O2";"CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1";"GRZXWCHAXNAUHY-NSISKUIASA-N"
"CHEMBL4297349";"ASPARTYL-ALANYL-DIKETOPIPERAZINE";"AMPION|ASPARTYL-ALANYL-DIKETOPIPERAZINE|DA-DKP|DMI 9523|DMI-9523|DMI9523";"Small molecule";"3.0";"186.17";"";"";"-1.54";"95.50";"3";"3";"0";"2";"N";"0.49";"4.02";"None";"-1.71";"-4.86";"0";"MOL";"0";"13";"6";"3";"0";"186.0641";"1.60";"ACID";"C7H10N2O4";"C[C@@H]1NC(=O)[C@H](CC(=O)O)NC1=O";"RVLCUCVJZVRNDC-IMJSIDKUSA-N"
"CHEMBL4297300";"LB-100";"LB 100|LB-100";"Small molecule";"2.0";"268.31";"2";"4";"-0.36";"70.08";"4";"1";"0";"2";"N";"0.74";"4.00";"6.93";"-3.26";"-3.70";"0";"MOL";"0";"19";"6";"1";"0";"268.1423";"-0.09";"ACID";"C13H20N2O4";"CN1CCN(C(=O)C2C(C(=O)O)[C@H]3CC[C@@H]2O3)CC1";"JUQMLSGOTNKJKI-IZUQBHJASA-N"
"CHEMBL3989715";"MUPIROCIN CALCIUM";"BRL 4910F|BRL-4910F|Bactroban|CALCIUM MUPIROCIN|CALCIUM MUPIROCIN DIHYDRATE|CALCIUM PSEUDOMONATE|MUPIROCIN|MUPIROCIN CALCIUM|MUPIROCIN CALCIUM ANHYDROUS|MUPIROCIN CALCIUM DIHYDRATE|MUPIROCIN CALCIUM HYDRATE";"Small molecule";"4.0";"1075.35";"";"";"2.59";"146.05";"8";"4";"1";"16";"N";"0.11";"4.83";"None";"2.45";"-0.07";"0";"MOL";"0";"35";"9";"4";"1";"500.2985";"1.70";"ACID";"C52H90CaO20";"C/C(=C\C(=O)OCCCCCCCCC(=O)[O-])C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O.C/C(=C\C(=O)OCCCCCCCCC(=O)[O-])C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O.O.O.[Ca+2]";"DDHVILIIHBIMQU-YJGQQKNPSA-L"
"CHEMBL356359";"PIBOSEROD";"PIBOSEROD|SB-207266";"Small molecule";"2.0";"369.51";"19";"58";"3.67";"46.50";"4";"1";"0";"6";"N";"0.85";"None";"9.80";"3.00";"0.63";"2";"MOL";"0";"27";"5";"1";"0";"369.2416";"-0.97";"BASE";"C22H31N3O2";"CCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1";"KVCSJPATKXABRQ-UHFFFAOYSA-N"
"CHEMBL3707395";"ELAFIBRANOR";"ELAFIBRANOR|GFT-505|GFT505";"Small molecule";"3.0";"384.50";"12";"40";"5.16";"63.60";"4";"1";"1";"7";"N";"0.41";"4.00";"None";"5.87";"2.71";"2";"MOL";"0";"27";"4";"1";"1";"384.1395";"-0.21";"ACID";"C22H24O4S";"CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1";"AFLFKFHDSCQHOL-IZZDOVSWSA-N"
"CHEMBL4861471";"ECLITASERTIB";"DNL-758|DNL758|ECLITASERTIB|SAR-443122|SAR443122";"Small molecule";"2.0";"378.39";"1";"2";"0.94";"113.10";"6";"2";"0";"4";"N";"0.70";"8.84";"1.44";"1.42";"1.40";"3";"MOL";"0";"28";"9";"2";"0";"378.1440";"-0.90";"NEUTRAL";"C19H18N6O3";"CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2cccnc21";"XUZICJHIIJCKQQ-ZDUSSCGKSA-N"
"CHEMBL1098285";"DISTIGMINE BROMIDE";"BC-51|DISTIGMINE BROMIDE|HEXAMARIUM BROMIDE|UBRETID|UBRITIL";"Small molecule";"4.0";"576.33";"1";"1";"2.46";"66.84";"4";"0";"0";"9";"N";"0.47";"None";"None";"-5.64";"-5.64";"2";"MOL";"0";"30";"8";"0";"0";"416.2413";"-0.17";"NEUTRAL";"C22H32Br2N4O4";"CN(CCCCCCN(C)C(=O)Oc1ccc[n+](C)c1)C(=O)Oc1ccc[n+](C)c1.[Br-].[Br-]";"GJHSNEVFXQVOHR-UHFFFAOYSA-L"
"CHEMBL1201302";"DEXAMETHASONE PHOSPHORIC ACID";"DEXAMETHASONE PHOSPHORIC ACID|Dexamethasone phosphate";"Small molecule";"4.0";"472.45";"";"";"2.01";"141.36";"6";"4";"0";"4";"N";"0.46";"1.18";"None";"1.56";"-2.01";"0";"MOL";"0";"32";"8";"4";"0";"472.1662";"2.02";"ACID";"C22H30FO8P";"C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O";"VQODGRNSFPNSQE-CXSFZGCWSA-N"
"CHEMBL2111086";"CANFOSFAMIDE";"CANFOSFAMIDE";"Small molecule";"3.0";"787.48";"2";"2";"1.70";"225.74";"9";"5";"1";"25";"N";"0.07";"1.37";"8.91";"-2.93";"-6.27";"1";"MOL";"0";"47";"15";"6";"3";"785.0988";"-0.15";"ZWITTERION";"C26H40Cl4N5O10PS";"N[C@@H](CCC(=O)N[C@@H](CS(=O)(=O)CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)C(=O)N[C@@H](C(=O)O)c1ccccc1)C(=O)O";"OJLHWPALWODJPQ-QNWVGRARSA-N"
"CHEMBL3833350";"MAGALDRATE";"AY-5710|DYNESE|MAGALDRATE|MAGNESIUM ALUMINATE HYDRATE|MONALIUM HYDRATE|Riopan";"Small molecule";"4.0";"1115.32";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"1093.7465";"None";"None";"H33Al5Mg10O40S2";"O.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-]";"SPPNVMTVMQOKSC-UHFFFAOYSA-A"
"CHEMBL4297289";"BOMEDEMSTAT";"BOMEDEMSTAT|IMG-7289";"Small molecule";"2.0";"519.63";"";"";"2.20";"95.39";"7";"2";"1";"10";"N";"0.40";"None";"9.34";"2.25";"0.21";"3";"MOL";"0";"38";"9";"2";"1";"519.2758";"-1.30";"BASE";"C28H34FN7O2";"CN1CCN(C(=O)[C@H](CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)NC(=O)c2ccc(-n3ccnn3)cc2)CC1";"KQKBMHGOHXOHTD-KKUQBAQOSA-N"
"CHEMBL4650331";"INUPADENANT";"EOS-100850|EOS100850|INUPADENANT";"Small molecule";"2.0";"604.67";"";"";"2.20";"143.01";"13";"1";"2";"9";"N";"0.25";"None";"6.34";"2.67";"2.63";"5";"MOL";"0";"41";"12";"2";"2";"604.1486";"-1.57";"NEUTRAL";"C25H26F2N8O4S2";"C[S@+]([O-])CCOc1cc(N2CCN(CCn3c(=O)sc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)cc1F";"QYCCLUSYHJXDEX-RWYGWLOXSA-N"
"CHEMBL1104";"EDROPHONIUM";"EDROPHONIUM|EDROPHONIUM CATION|EDROPHONIUM ION|ENLON-PLUS|Edrophonium|Enlon|Reversol|Tensilon";"Small molecule";"4.0";"166.24";"16";"36";"1.98";"20.23";"1";"1";"0";"2";"Y";"0.67";"8.59";"None";"-1.91";"-0.96";"1";"MOL";"0";"12";"2";"1";"0";"166.1226";"0.56";"NEUTRAL";"C10H16NO+";"CC[N+](C)(C)c1cccc(O)c1";"VWLHWLSRQJQWRG-UHFFFAOYSA-O"
"CHEMBL1159662";"RIBOSE (PYRANOSE)";"D-Ribose|RIBOSE (PYRANOSE)|Ribose";"Small molecule";"2.0";"150.13";"3";"4";"-2.58";"90.15";"5";"4";"0";"0";"N";"0.30";"11.31";"None";"-2.30";"-2.30";"0";"MOL";"0";"10";"5";"4";"0";"150.0528";"2.51";"NEUTRAL";"C5H10O5";"O[C@@H]1[C@H](O)[C@H](O)CO[C@H]1O";"SRBFZHDQGSBBOR-TXICZTDVSA-N"
"CHEMBL3989871";"AVACOPAN";"AVACOPAN|CCX-168|CCX168|Tavneos";"Small molecule";"4.0";"581.65";"2";"3";"8.05";"61.44";"3";"2";"2";"6";"N";"0.29";"None";"4.98";"7.59";"7.59";"3";"MOL";"0";"42";"5";"2";"2";"581.2665";"-1.25";"NEUTRAL";"C33H35F4N3O2";"Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3F)[C@H]2c2ccc(NC3CCCC3)cc2)cc1C(F)(F)F";"PUKBOVABABRILL-YZNIXAGQSA-N"
"CHEMBL3249110";"13-DEOXYDOXORUBICIN";"13-DEOXYDOXORUBICIN|GPX-100";"Small molecule";"2.0";"529.54";"3";"12";"0.82";"189.00";"11";"6";"3";"5";"N";"0.26";"8.21";"9.39";"0.66";"0.00";"2";"MOL";"0";"38";"11";"7";"3";"529.1948";"1.79";"BASE";"C27H31NO10";"COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(CCO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1";"RGVRUQHYQSORBY-JIGXQNLBSA-N"
"CHEMBL3989947";"OLUMACOSTAT GLASARETIL";"DRM-01B|DRM01B|DRMO1B|OLUMACOSTAT GLASARETIL";"Small molecule";"3.0";"481.63";"";"";"5.54";"95.28";"7";"0";"1";"20";"N";"0.18";"None";"None";"5.84";"5.84";"1";"MOL";"0";"34";"8";"0";"1";"481.3040";"-0.73";"NEUTRAL";"C26H43NO7";"CCCCCCCCCCCCCCOc1ccc(C(=O)OCC(=O)N(C)CC(=O)OCC)o1";"FYJLDICZGDFWKP-UHFFFAOYSA-N"
"CHEMBL3546271";"FLORTAUCIPIR";"FLORTAUCIPIR|T-807|T807";"Small molecule";"4.0";"263.28";"1";"2";"3.92";"41.57";"2";"1";"0";"1";"N";"0.53";"13.03";"8.13";"2.84";"2.23";"4";"MOL";"0";"20";"3";"1";"0";"263.0859";"-0.60";"NEUTRAL";"C16H10FN3";"Fc1ccc(-c2ccc3c(c2)[nH]c2ccncc23)cn1";"GETAAWDSFUCLBS-UHFFFAOYSA-N"
"CHEMBL3669417";"BI-187004";"BI 187004|BI-187004";"Small molecule";"2.0";"342.40";"1";"2";"3.38";"72.78";"3";"1";"0";"1";"N";"0.74";"11.75";"4.95";"2.86";"2.86";"3";"MOL";"0";"26";"5";"1";"0";"342.1481";"-1.06";"NEUTRAL";"C21H18N4O";"N#Cc1ccc2c(c1)[C@H]1CCCN(C(=O)c3ccc4[nH]cnc4c3)[C@H]1C2";"VVZNCSHIBODHMZ-UZLBHIALSA-N"
"CHEMBL3581647";"BIRABRESIB";"BIRABRESIB|MK-8628|OTX-015|OTX-015 ANHYDROUS|OTX015|OTX015 ANHYDROUS|Y-803 ANHYDROUS";"Small molecule";"2.0";"492.00";"36";"130";"5.53";"92.40";"7";"2";"1";"4";"N";"0.37";"9.46";"4.21";"5.19";"5.18";"4";"MOL";"0";"34";"7";"2";"1";"491.1183";"-1.20";"NEUTRAL";"C25H22ClN5O2S";"Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(O)cc1)c1nnc(C)n1-2";"GNMUEVRJHCWKTO-FQEVSTJZSA-N"
"CHEMBL1200854";"FLUPHENAZINE DECANOATE";"DAPOTUM D|DECAZATE|FLUPHENAZINE DECANOATE|FLUPHENAZINI DECANOAS|LYOGEN|MODECATE|MODECATE CONC|MODITEN DEPOT|NSC-169510|PROLIXIN DECANOATE|QD-10733|SQ-10733";"Small molecule";"4.0";"591.78";"5";"26";"8.00";"36.02";"6";"0";"2";"15";"N";"0.15";"None";"7.48";"8.22";"7.88";"2";"MOL";"0";"41";"5";"0";"2";"591.3106";"-0.92";"NEUTRAL";"C32H44F3N3O2S";"CCCCCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1";"VIQCGTZFEYDQMR-UHFFFAOYSA-N"
"CHEMBL1258006";"BRADANICLINE";"ATA-101|BRADANICLINE|Bradanicline|TC 5619|TC-5619";"Small molecule";"2.0";"361.45";"21";"52";"3.26";"58.37";"4";"1";"0";"4";"N";"0.77";"None";"7.44";"2.36";"2.04";"3";"MOL";"0";"27";"5";"1";"0";"361.1790";"-0.49";"NEUTRAL";"C22H23N3O2";"O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2ccccc2o1";"OXKRFEWMSWPKKV-GHTZIAJQSA-N"
"CHEMBL1200444";"PIRBUTEROL ACETATE";"CP-24,314-14|CP-24314-14|Maxair|PIRBUTEROL ACETATE|PIRBUTEROL MONOACETATE|SPIROLAIR";"Small molecule";"4.0";"300.36";"";"";"0.70";"85.61";"5";"4";"0";"4";"N";"0.62";"8.79";"9.59";"-0.66";"-1.78";"1";"MOL";"0";"17";"5";"4";"0";"240.1474";"0.20";"BASE";"C14H24N2O5";"CC(=O)O.CC(C)(C)NCC(O)c1ccc(O)c(CO)n1";"QSXMZJGGEWYVCN-UHFFFAOYSA-N"
"CHEMBL1201758";"BEPOTASTINE";"BEPOTASTINE|BETOTASTINE|Bepreve";"Small molecule";"4.0";"388.90";"1";"1";"4.17";"62.66";"4";"1";"0";"8";"N";"0.73";"4.10";"9.39";"0.55";"0.55";"2";"MOL";"0";"27";"5";"1";"0";"388.1554";"-0.97";"ZWITTERION";"C21H25ClN2O3";"O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1";"YWGDOWXRIALTES-NRFANRHFSA-N"
"CHEMBL165";"RESVERATROL";"(E)-5-(P-HYDROXYSTYRYL)RESORCINOL|(E)-RESVERATROL|3,5,4'-Trihydroxy-trans-stilbene|BIA 6-512|BIA-6-512|BIOFORT|CA 1201|CUSPIDATIN|MELINJO RESVERATROL 20|NSC-327430|POLYGONIN|RESVERATROL|RESVERATROL P 5|RESVERATROL(E)-FORM|RESVIDA|SRT 501M|TRANS-RESVERATROL";"Small molecule";"3.0";"228.25";"467";"2685";"2.97";"60.69";"3";"3";"0";"2";"N";"0.69";"8.49";"None";"3.40";"3.37";"2";"MOL";"0";"17";"3";"3";"0";"228.0786";"0.75";"NEUTRAL";"C14H12O3";"Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1";"LUKBXSAWLPMMSZ-OWOJBTEDSA-N"
"CHEMBL2103828";"ELINOGREL";"ELINOGREL|Elinogrel|PRT 060128|PRT-060128|PRT060128";"Small molecule";"2.0";"523.96";"33";"81";"3.09";"142.16";"8";"4";"1";"5";"N";"0.32";"4.69";"2.01";"3.46";"2.53";"4";"MOL";"0";"34";"10";"4";"1";"523.0187";"-1.91";"ACID";"C20H15ClFN5O5S2";"CNc1cc2[nH]c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)c2cc1F";"LGSDFTPAICUONK-UHFFFAOYSA-N"
"CHEMBL4650343";"IZENCITINIB";"IZENCITINIB|TD-1473|TD1473";"Small molecule";"2.0";"402.51";"3";"4";"3.73";"105.55";"7";"3";"0";"6";"N";"0.58";"13.25";"7.30";"2.44";"2.18";"3";"MOL";"0";"30";"8";"3";"0";"402.2280";"-1.29";"NEUTRAL";"C22H26N8";"Cc1cc(Nc2cc3ncccc3c(N[C@@H]3C[C@H]4CC[C@@H](C3)N4CCC#N)n2)n[nH]1";"DADAEARVGOQWHV-OSYLJGHBSA-N"
"CHEMBL3234237";"JNJ-37822681";"JNJ-37822681";"Small molecule";"2.0";"372.34";"5";"9";"3.85";"41.05";"4";"1";"0";"4";"N";"0.83";"None";"7.11";"3.14";"2.96";"2";"MOL";"0";"26";"4";"1";"0";"372.1373";"-2.08";"NEUTRAL";"C17H17F5N4";"Fc1ccc(CN2CCC(Nc3ccc(C(F)(F)F)nn3)CC2)cc1F";"UVUYWJWYRLJHEN-UHFFFAOYSA-N"
"CHEMBL2110368";"BETHANIDINE SULFATE";"BENDOGEN|BETANIDINE SULFATE|BETANIDINE SULPHATE|BETHANIDINE SULFATE|BETHANIDINE SULPHATE|BW-467-C-60|ESBATAL|NSC-106563|TENATHAN";"Small molecule";"4.0";"452.58";"";"";"0.98";"36.42";"1";"2";"0";"2";"Y";"0.52";"None";"12.41";"1.27";"-1.15";"1";"MOL";"0";"13";"3";"2";"0";"177.1266";"-0.96";"BASE";"C20H32N6O4S";"C/N=C(\NC)NCc1ccccc1.C/N=C(\NC)NCc1ccccc1.O=S(=O)(O)O";"YTIJUXVIZLYQTB-UHFFFAOYSA-N"
"CHEMBL3989862";"PEFCALCITOL";"M-5181|M-518101|M5181|M518101|PEFCALCITOL|Pefcalcitol";"Small molecule";"3.0";"519.55";"";"";"4.77";"78.79";"4";"3";"1";"7";"N";"0.33";"11.52";"None";"2.95";"2.95";"0";"MOL";"0";"36";"5";"3";"1";"519.2408";"1.26";"NEUTRAL";"C26H34F5NO4";"C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)OCC(=O)NCC(F)(F)C(F)(F)F)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O";"SVCSMAZYWOQCBW-NVJMFHFGSA-N"
"CHEMBL314854";"FINGOLIMOD";"FINGOLIMOD|FTY-720|Fingolimod|GILENYA";"Small molecule";"4.0";"307.48";"66";"498";"3.20";"66.48";"3";"3";"0";"12";"N";"0.52";"None";"9.38";"4.06";"2.12";"1";"MOL";"0";"22";"3";"4";"0";"307.2511";"0.66";"BASE";"C19H33NO2";"CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1";"KKGQTZUTZRNORY-UHFFFAOYSA-N"
"CHEMBL3301615";"CENTANAFADINE HYDROCHLORIDE";"CENTANAFADINE HYDROCHLORIDE|DOV 216,419|DOV 216,419 HYDROCHLORIDE|DOV-216419 HYDROCHLORIDE|EB-1020|EB-1020 HYDROCHLORIDE";"Small molecule";"3.0";"245.75";"";"";"2.70";"12.03";"1";"1";"0";"1";"Y";"0.76";"None";"10.54";"2.54";"-0.35";"2";"MOL";"0";"16";"1";"1";"0";"209.1204";"0.78";"BASE";"C15H16ClN";"Cl.c1ccc2cc([C@]34CNC[C@H]3C4)ccc2c1";"ACVMJAJGCQUPKX-LIOBNPLQSA-N"
"CHEMBL1615374";"VILAZODONE HYDROCHLORIDE";"EMD 68 843|EMD-68843|SB-659746-A|SB659746-A|VIIBRYD|VILAZODONE HCL|VILAZODONE HYDROCHLORIDE";"Small molecule";"4.0";"478.00";"29";"1115";"4.03";"102.29";"5";"2";"0";"7";"N";"0.42";"None";"8.60";"3.72";"2.49";"4";"MOL";"0";"33";"7";"3";"0";"441.2165";"-1.20";"BASE";"C26H28ClN5O2";"Cl.N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1";"RPZBRGFNBNQSOP-UHFFFAOYSA-N"
"CHEMBL1200794";"OXYMORPHONE HYDROCHLORIDE";"Numorphan|OPANA ER|OXYMORPHONE HCL|OXYMORPHONE HYDROCHLORIDE|Opana";"Small molecule";"4.0";"337.80";"3";"4";"0.75";"70.00";"5";"2";"0";"0";"N";"0.74";"10.07";"8.21";"0.78";"0.01";"1";"MOL";"0";"22";"5";"2";"0";"301.1314";"2.20";"NEUTRAL";"C17H20ClNO4";"CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.Cl";"BCGJBQBWUGVESK-KCTCKCTRSA-N"
"CHEMBL2105085";"GEFARNATE";"DA 688|DA-688|GEFANIL|GEFARNATE";"Small molecule";"3.0";"400.65";"4";"27";"8.42";"26.30";"2";"0";"1";"14";"N";"0.22";"None";"None";"8.18";"8.18";"0";"MOL";"0";"29";"2";"0";"1";"400.3341";"1.16";"None";"C27H44O2";"CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(=O)OC/C=C(\C)CCC=C(C)C";"ZPACYDRSPFRDHO-ROBAGEODSA-N"
"CHEMBL4802163";"NEZULCITINIB";"NEZULCITINIB|TD-0903|THRX-136377";"Small molecule";"2.0";"527.67";"";"";"3.80";"104.38";"6";"3";"1";"6";"N";"0.35";"9.77";"7.87";"3.65";"3.03";"4";"MOL";"0";"39";"9";"3";"1";"527.3009";"-0.59";"NEUTRAL";"C30H37N7O2";"CCc1cc(O)ccc1-c1ccc2c(-c3nc4c([nH]3)C[C@@H](C(=O)N3CC(N(C)C)C3)N(C(C)C)C4)n[nH]c2c1";"VQIIUJSNIKEMCK-MHZLTWQESA-N"
"CHEMBL1279";"FROVATRIPTAN";"ALLERGO FILMTABLETTEN|FROVATRIPTAN|Frova|Frovatriptan|MIGARD|MYLATRIP";"Small molecule";"4.0";"243.31";"13";"43";"1.34";"70.91";"2";"3";"0";"2";"N";"0.74";"None";"10.42";"1.08";"-1.74";"2";"MOL";"0";"18";"4";"4";"0";"243.1372";"-0.45";"BASE";"C14H17N3O";"CN[C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1";"XPSQPHWEGNHMSK-SECBINFHSA-N"
"CHEMBL2107553";"TERIZIDONE";"TERIZIDONE";"Small molecule";"2.0";"302.29";"1";"2";"-0.62";"101.38";"6";"2";"0";"4";"N";"0.72";"3.54";"2.75";"-0.34";"-1.84";"1";"MOL";"0";"22";"8";"2";"0";"302.1015";"0.10";"ACID";"C14H14N4O4";"O=C1NOCC1/N=C/c1ccc(/C=N/C2CONC2=O)cc1";"ODKYYBOHSVLGNU-IAGONARPSA-N"
"CHEMBL1082508";"LANDIPIRDINE";"LANDIPIRDINE|R0-5025181|R0-5025181-000|R05025181|R05025181-000|RO5025181|RO5025181-000|SYN-120|SYN120";"Small molecule";"2.0";"362.43";"1";"1";"2.75";"89.26";"3";"2";"0";"4";"N";"0.88";"None";"None";"2.83";"2.83";"2";"MOL";"0";"25";"5";"3";"0";"362.1100";"-1.28";"NEUTRAL";"C18H19FN2O3S";"NC(=O)NC[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21";"MTTHRRVVGMPYQG-ZDUSSCGKSA-N"
"CHEMBL2107811";"ZABOFLOXACIN";"ZABOFLOXACIN";"Small molecule";"3.0";"401.40";"";"";"0.98";"109.05";"8";"2";"0";"4";"N";"0.74";"5.35";"9.41";"-0.89";"-0.89";"2";"MOL";"0";"29";"9";"2";"0";"401.1499";"-0.32";"ZWITTERION";"C19H20FN5O4";"CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC12CNC2";"ZNPOCLHDJCAZAH-OEAKJJBVSA-N"
"CHEMBL1835207";"APRICOXIB";"APRICOXIB|CS-706|R-109339|TG-01|TG01";"Small molecule";"2.0";"356.45";"2";"9";"3.50";"74.32";"4";"1";"0";"5";"N";"0.76";"10.75";"None";"3.82";"3.82";"3";"MOL";"0";"25";"5";"2";"0";"356.1195";"-1.30";"NEUTRAL";"C19H20N2O3S";"CCOc1ccc(-c2cc(C)cn2-c2ccc(S(N)(=O)=O)cc2)cc1";"JTMITOKKUMVWRT-UHFFFAOYSA-N"
"CHEMBL507974";"TETRODOTOXIN";"ARAREGAI TOXIN|BABYLONIA JAPONICA TOXIN 1|BJT 1|MACULOTOXIN|PFT-1 TOXIN|SPHEROIDINE|TARICHATOXIN|TECTIN|TETRODOTOXIN|tettrodotoxin";"Small molecule";"3.0";"319.27";"32";"93";"-5.52";"190.25";"11";"8";"2";"1";"N";"0.23";"10.30";"9.62";"-4.81";"-6.55";"0";"MOL";"0";"22";"11";"9";"2";"319.1016";"2.74";"BASE";"C11H17N3O8";"NC1=N[C@H](O)[C@H]2[C@H]3O[C@]4(O)O[C@@H]([C@@H](O)[C@@]2(N1)[C@@H]4O)[C@]3(O)CO";"CFMYXEVWODSLAX-QOZOJKKESA-N"
"CHEMBL4297332";"UT-231B";"UT-231B";"Small molecule";"2.0";"425.48";"";"";"0.37";"73.16";"5";"3";"0";"8";"N";"0.56";"12.93";"8.78";"0.32";"-1.08";"0";"MOL";"0";"19";"5";"3";"0";"275.2097";"0.45";"BASE";"C18H35NO10";"CCOCCCCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1C.O=C(O)[C@H](O)[C@@H](O)C(=O)O";"DZRQMHSNVNTFAQ-IVGJVWKCSA-N"
"CHEMBL431651";"ENRASENTAN";"Enrasentan|SB-217242";"Small molecule";"2.0";"506.55";"5";"9";"4.56";"103.68";"7";"2";"1";"10";"N";"0.41";"3.71";"None";"4.38";"1.08";"3";"MOL";"0";"37";"8";"2";"1";"506.1941";"0.24";"ACID";"C29H30O8";"CCCOc1ccc2c(c1)[C@@H](c1ccc(OC)cc1OCCO)[C@H](C(=O)O)[C@H]2c1ccc2c(c1)OCO2";"GLCKXJLCYIJMRB-UPRLRBBYSA-N"
"CHEMBL3686884";"E-7090";"E 7090|E-7090|E7090|TASURGRATINIB";"Small molecule";"2.0";"587.68";"4";"4";"4.47";"127.18";"9";"3";"1";"11";"N";"0.22";"None";"8.79";"2.84";"1.44";"4";"MOL";"0";"43";"11";"3";"2";"587.2744";"-0.92";"BASE";"C32H37N5O6";"CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(C5CCN(CCO)CC5)cc4)c3)c(OCCOC)cc21";"IBHOLSBDZMIPPT-UHFFFAOYSA-N"
"CHEMBL4163691";"POSELTINIB";"HM-71224|HM71224|LY3337641|POSELTINIB";"Small molecule";"2.0";"470.53";"3";"6";"4.64";"95.76";"8";"2";"0";"7";"N";"0.38";"13.87";"7.96";"4.76";"4.09";"4";"MOL";"0";"35";"9";"2";"0";"470.2066";"-1.21";"NEUTRAL";"C26H26N6O3";"C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccoc23)c1";"LZMJNVRJMFMYQS-UHFFFAOYSA-N"
"CHEMBL2408045";"SAPITINIB";"AZD-8931|AZD8931|SAPITINIB|Sapitinib";"Small molecule";"2.0";"473.94";"309";"340";"3.76";"88.61";"7";"2";"0";"7";"N";"0.54";"None";"6.97";"2.81";"2.67";"3";"MOL";"0";"33";"8";"2";"0";"473.1630";"-1.41";"NEUTRAL";"C23H25ClFN5O3";"CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1";"DFJSJLGUIXFDJP-UHFFFAOYSA-N"
"CHEMBL3746329";"SHR-4640";"RUZINURAD|SHR-4640|SHR4640";"Small molecule";"3.0";"338.23";"8";"47";"4.10";"50.19";"3";"1";"0";"3";"N";"0.92";"2.96";"3.73";"3.10";"0.40";"2";"MOL";"0";"19";"3";"1";"0";"336.9772";"-0.42";"ACID";"C14H12BrNO2S";"O=C(O)C1(Sc2ccnc3ccc(Br)cc23)CCC1";"QGBWIYLNOBYNDL-UHFFFAOYSA-N"
"CHEMBL3337527";"JNJ-40411813";"ADX-71149|JNJ-40411813";"Small molecule";"2.0";"344.89";"26";"156";"4.69";"25.24";"3";"0";"0";"5";"N";"0.79";"None";"None";"4.28";"4.28";"2";"MOL";"0";"24";"3";"0";"0";"344.1655";"-1.06";"NEUTRAL";"C20H25ClN2O";"CCCCn1ccc(N2CCC(c3ccccc3)CC2)c(Cl)c1=O";"HYOGJHCDLQSAHX-UHFFFAOYSA-N"
"CHEMBL184412";"DRONEDARONE";"DRONEDARONE|SR-33589|SR33589";"Small molecule";"4.0";"556.77";"12";"49";"7.05";"88.85";"6";"1";"2";"18";"N";"0.13";"9.08";"9.79";"5.28";"3.96";"3";"MOL";"0";"39";"7";"1";"2";"556.2971";"-0.79";"BASE";"C31H44N2O5S";"CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1";"ZQTNQVWKHCQYLQ-UHFFFAOYSA-N"
"CHEMBL3643413";"LENIOLISIB";"CDZ-173 FREE BASE|CDZ-173-NX|CDZ173 FREE BASE|CDZ173-NX|LENIOLISIB";"Small molecule";"3.0";"450.47";"42";"206";"2.88";"83.48";"7";"1";"0";"5";"N";"0.75";"None";"5.43";"2.01";"2.01";"2";"MOL";"0";"32";"8";"1";"0";"450.1991";"-1.57";"NEUTRAL";"C21H25F3N6O2";"CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cnc(OC)c(C(F)(F)F)c2)CC3)C1";"MWKYMZXCGYXLPL-ZDUSSCGKSA-N"
"CHEMBL1287935";"VERUCERFONT";"GSK-561,679|GSK-561679|GSK-561679A|GSK561679|GSK561679A|NBI-77860|VERUCERFONT|Verucerfont";"Small molecule";"2.0";"406.49";"4";"9";"4.58";"90.37";"8";"1";"0";"6";"N";"0.50";"None";"2.45";"3.88";"3.88";"4";"MOL";"0";"30";"8";"1";"0";"406.2117";"-1.65";"NEUTRAL";"C22H26N6O2";"CC[C@H](Nc1cc(C)nc2c(-c3ccc(OC)cc3C)c(C)nn12)c1nc(C)no1";"VKHVAUKFLBBZFJ-SFHVURJKSA-N"
"CHEMBL2146110";"SARIZOTAN HYDROCHLORIDE";"EMD 128130|EMD-128130|EMD128130|SARIZOTAN HCL|SARIZOTAN HYDROCHLORIDE|Sarizotan hydrochloride";"Small molecule";"3.0";"384.88";"";"";"4.37";"34.15";"3";"1";"0";"5";"N";"0.74";"None";"8.86";"4.29";"2.82";"3";"MOL";"0";"26";"3";"1";"0";"348.1638";"-0.72";"BASE";"C22H22ClFN2O";"Cl.Fc1ccc(-c2cncc(CNC[C@H]3CCc4ccccc4O3)c2)cc1";"QDLVYMYXOLGZOD-ZMBIFBSDSA-N"
"CHEMBL4459585";"ROPSACITINIB";"PF-06826647|ROPSACITINIB";"Small molecule";"2.0";"383.42";"15";"60";"2.54";"113.41";"9";"0";"0";"4";"N";"0.53";"None";"2.05";"1.09";"1.09";"4";"MOL";"0";"29";"9";"0";"0";"383.1607";"-1.14";"NEUTRAL";"C20H17N9";"Cn1cc(-c2cn3nccc3c(-c3cnn([C@]4(CC#N)C[C@@H](C#N)C4)c3)n2)cn1";"XPLZTJWZDBFWDE-OYOVHJISSA-N"
"CHEMBL4297165";"CHLOROQUINE HYDROCHLORIDE";"Aralen Hydrochloride|CHLOROQUINE HCL|CHLOROQUINE HYDROCHLORIDE";"Small molecule";"4.0";"392.80";"";"";"4.81";"28.16";"3";"1";"0";"8";"N";"0.76";"None";"10.32";"3.93";"0.88";"2";"MOL";"0";"22";"3";"1";"0";"319.1815";"-1.27";"BASE";"C18H28Cl3N3";"CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.Cl.Cl";"PCFGECQRSMVKCC-UHFFFAOYSA-N"
"CHEMBL1094636";"NIRAPARIB";"JNJ-64091742|MK-4827|MK4827|NIRAPARIB|ZEJULA|ZL-2306";"Small molecule";"4.0";"320.40";"47";"169";"2.59";"72.94";"4";"2";"0";"3";"N";"0.78";"None";"10.08";"2.47";"-0.11";"3";"MOL";"0";"24";"5";"3";"0";"320.1637";"-0.92";"BASE";"C19H20N4O";"NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12";"PCHKPVIQAHNQLW-CQSZACIVSA-N"
"CHEMBL1005";"REMIFENTANIL";"GI 87084X|IDS-NR-005|RAMIFENTANYL|REMIFENTANIL|REMIFENTANYL|Remifentanil|ULTIVA-|Ultiva";"Small molecule";"4.0";"376.45";"12";"53";"2.00";"76.15";"6";"0";"0";"7";"N";"0.68";"None";"7.51";"1.52";"1.16";"1";"MOL";"0";"27";"7";"0";"0";"376.1998";"-0.53";"NEUTRAL";"C20H28N2O5";"CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1";"ZTVQQQVZCWLTDF-UHFFFAOYSA-N"
"CHEMBL2105612";"PROPICILLIN";"(1-PHENOXYPROPYL)PENICILLIN|.ALPHA.-PHENOXYPROPYLPENICILLIN|BAYCILLIN|PHENOXYPROPYLPENICILLIN|PROPICILLIN|PROPICILLIN POTASSIUM|PROPICILLIN POTASSIUM SALT";"Small molecule";"4.0";"378.45";"";"";"1.48";"95.94";"5";"2";"0";"6";"N";"0.73";"3.39";"None";"1.85";"-1.55";"1";"MOL";"0";"26";"7";"2";"0";"378.1249";"0.26";"ACID";"C18H22N2O5S";"CCC(Oc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O";"HOCWPKXKMNXINF-XQERAMJGSA-N"
"CHEMBL1915540";"ADRIFORANT";"ADRIFORANT|NVP-ZPL389-NX|PF-03893787|PF-3893787|ZPL-389|ZPL-389-NX|ZPL-3893787|ZPL389-NX";"Small molecule";"2.0";"262.36";"18";"55";"0.68";"79.10";"6";"3";"0";"5";"N";"0.72";"None";"9.59";"1.03";"-1.20";"1";"MOL";"0";"19";"6";"4";"0";"262.1906";"-1.49";"BASE";"C13H22N6";"CN[C@@H]1CCN(c2cc(NCC3CC3)nc(N)n2)C1";"ISBHYKVAFKTATD-SNVBAGLBSA-N"
"CHEMBL3545058";"DEXTROTHYROXINE SODIUM";"ANHYDROUS DEXTROTHYROXINE SODIUM|Choloxin|D-THYROXINE SODIUM SALT|DEXTROTHYROXINE SODIUM|DEXTROTHYROXINE SODIUM ANHYDROUS|DEXTROTHYROXINE SODIUM HYDRATE|MONOSODIUM D-THYROXINE HYDRATE|SODIUM DEXTROTHYROXINE";"Small molecule";"4.0";"816.87";"1";"2";"4.56";"92.78";"4";"3";"1";"5";"N";"0.39";"0.27";"9.43";"3.73";"3.44";"2";"MOL";"0";"24";"5";"4";"1";"776.6867";"0.60";"ZWITTERION";"C15H12I4NNaO5";"N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-].O.[Na+]";"ANMYAHDLKVNJJO-CURYUGHLSA-M"
"CHEMBL4297264";"BENZODIAZEPINE";"BENZODIAZEPINE";"Small molecule";"3.0";"144.18";"";"";"2.11";"24.39";"2";"1";"0";"0";"Y";"0.59";"None";"7.16";"2.12";"1.92";"1";"MOL";"0";"11";"2";"1";"0";"144.0687";"0.10";"NEUTRAL";"C9H8N2";"C1=Cc2ccccc2NN=C1";"SVUOLADPCWQTTE-UHFFFAOYSA-N"
"CHEMBL4297615";"PARSACLISIB";"INCB-050465|INCB050465|PARSACLISIB";"Small molecule";"3.0";"432.89";"17";"43";"3.12";"107.95";"7";"2";"0";"5";"N";"0.64";"13.37";"3.56";"1.79";"1.79";"3";"MOL";"0";"30";"8";"3";"0";"432.1477";"-0.58";"NEUTRAL";"C20H22ClFN6O2";"CCOc1c([C@H](C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(F)c1[C@@H]1CNC(=O)C1";"ZQPDJCIXJHUERQ-QWRGUYRKSA-N"
"CHEMBL3989921";"NERATINIB MALEATE";"NERATINIB MALEATE|NERATINIB MALEATE ANHYDROUS|NERLYNX";"Small molecule";"4.0";"673.13";"";"";"5.93";"112.40";"8";"2";"2";"11";"N";"0.22";"12.55";"8.81";"4.47";"3.05";"4";"MOL";"0";"40";"9";"2";"2";"556.1990";"-1.65";"BASE";"C34H33ClN6O7";"CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C.O=C(O)/C=C\C(=O)O";"VXZCUHNJXSIJIM-MEBGWEOYSA-N"
"CHEMBL1697838";"GLYMIDINE";"GLIDIAZINE|GLYCODIAZINE|GLYMIDINE|GONDAFON|REDUL";"Small molecule";"4.0";"309.35";"3";"5";"1.30";"90.41";"6";"1";"0";"7";"N";"0.78";"6.92";"None";"1.01";"0.54";"2";"MOL";"0";"21";"7";"1";"0";"309.0783";"-1.63";"NEUTRAL";"C13H15N3O4S";"COCCOc1cnc(NS(=O)(=O)c2ccccc2)nc1";"QFWPJPIVLCBXFJ-UHFFFAOYSA-N"
"CHEMBL3301622";"GILTERITINIB";"ASP-2215|ASP2215|GILTERITINIB|Gilteritinib";"Small molecule";"4.0";"552.72";"301";"350";"2.70";"121.11";"10";"3";"1";"9";"N";"0.43";"None";"8.41";"2.79";"1.69";"2";"MOL";"0";"40";"11";"4";"2";"552.3536";"-1.10";"NEUTRAL";"C29H44N8O3";"CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1";"GYQYAJJFPNQOOW-UHFFFAOYSA-N"
"CHEMBL3989658";"PRADEFOVIR MESYLATE";"PRADEFOVIR MESILATE|PRADEFOVIR MESYLATE";"Small molecule";"3.0";"519.90";"";"";"3.41";"114.38";"9";"1";"0";"6";"N";"0.47";"None";"3.75";"1.81";"1.81";"3";"MOL";"0";"28";"9";"2";"0";"423.0863";"-0.70";"NEUTRAL";"C18H23ClN5O7PS";"CS(=O)(=O)O.Nc1ncnc2c1ncn2CCOC[P@@]1(=O)OCC[C@@H](c2cccc(Cl)c2)O1";"JXQUAHHUSMJUFV-HZPZRMRQSA-N"
"CHEMBL3545068";"COPANLISIB HYDROCHLORIDE";"ALIQOPA|BAY 80-6946 DIHYDROCHLORIDE|BAY 84-1236|BAY-80-6946 DIHYDROCHLORIDE|BAY-84-1236|COPANLISIB DIHYDROCHLORIDE|COPANLISIB HYDROCHLORIDE|COPANLISIB HYDROCHLORIDE HYDRATE";"Small molecule";"4.0";"553.45";"";"";"0.66";"139.79";"11";"2";"1";"7";"N";"0.55";"10.15";"6.88";"0.32";"0.20";"2";"MOL";"0";"35";"12";"3";"1";"480.2234";"-1.06";"NEUTRAL";"C23H30Cl2N8O4";"COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21.Cl.Cl";"STGQPVQAAFJJFX-UHFFFAOYSA-N"
"CHEMBL3986824";"LANRAPLENIB";"GS-SYK|LANRAPLENIB";"Small molecule";"2.0";"443.52";"8";"59";"2.03";"109.73";"10";"2";"0";"5";"N";"0.48";"None";"6.30";"1.12";"1.09";"4";"MOL";"0";"33";"10";"3";"0";"443.2182";"-1.25";"NEUTRAL";"C23H25N9O";"Nc1cncc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)n1";"XCIGZBVOUQVIPI-UHFFFAOYSA-N"
"CHEMBL304087";"MERIMEPODIB";"MERIMEPODIB|VI-21,497|VI-21497|VX-497";"Small molecule";"2.0";"452.47";"10";"25";"4.01";"123.95";"7";"3";"0";"7";"N";"0.49";"11.22";"0.57";"1.94";"1.94";"3";"MOL";"0";"33";"10";"3";"0";"452.1696";"-0.73";"NEUTRAL";"C23H24N4O6";"COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1";"JBPUGFODGPKTDW-SFHVURJKSA-N"
"CHEMBL1783282";"AZD7325";"AZD7325";"Small molecule";"2.0";"354.39";"11";"18";"3.17";"90.13";"5";"2";"0";"5";"N";"0.73";"None";"2.92";"2.94";"2.94";"3";"MOL";"0";"26";"6";"3";"0";"354.1492";"-1.07";"NEUTRAL";"C19H19FN4O2";"CCCNC(=O)c1nnc2c(-c3c(F)cccc3OC)cccc2c1N";"KYDURMHFWXCKMW-UHFFFAOYSA-N"
"CHEMBL3306918";"PRX-03140";"PRX-03140";"Small molecule";"2.0";"377.51";"3";"16";"2.96";"74.57";"6";"2";"0";"6";"N";"0.76";"5.25";"9.24";"-0.68";"-0.67";"2";"MOL";"0";"26";"6";"2";"0";"377.1773";"-1.31";"ZWITTERION";"C19H27N3O3S";"CC(C)n1c(=O)c(C(=O)NCCCN2CCCCC2)c(O)c2ccsc21";"SCHKZZSVELPJKU-UHFFFAOYSA-N"
"CHEMBL3707375";"AMISELIMOD";"2240442|AMISELIMOD";"Small molecule";"2.0";"377.45";"";"";"3.67";"75.71";"4";"3";"0";"12";"N";"0.49";"None";"9.38";"3.81";"1.87";"1";"MOL";"0";"26";"4";"4";"0";"377.2178";"0.07";"BASE";"C19H30F3NO3";"CCCCCCCOc1ccc(CCC(N)(CO)CO)cc1C(F)(F)F";"JVCPIJKPAKAIIP-UHFFFAOYSA-N"
"CHEMBL2137148";"MOCRAVIMOD";"MOCRAVIMOD";"Small molecule";"2.0";"444.00";"5";"16";"4.68";"75.71";"5";"3";"0";"10";"N";"0.42";"None";"9.38";"4.80";"2.85";"3";"MOL";"0";"30";"4";"4";"0";"443.1322";"-0.48";"BASE";"C24H26ClNO3S";"NC(CO)(CO)CCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl";"IINUNQPYJGJCJI-UHFFFAOYSA-N"
"CHEMBL1201752";"IXABEPILONE";"AZAEPOTHILONE B|BMS 247550-01|BMS-247550|BMS-247550-01|IXABEPILONE|IXEMPRA|IXEMPRA KIT|Ixempra|NSC-747973";"Small molecule";"4.0";"506.71";"16";"90";"4.05";"112.05";"7";"3";"1";"2";"N";"0.52";"13.85";"2.73";"3.39";"3.39";"1";"MOL";"0";"35";"7";"3";"1";"506.2814";"1.78";"NEUTRAL";"C27H42N2O5S";"C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1";"FABUFPQFXZVHFB-PVYNADRNSA-N"
"CHEMBL4594293";"ACALABRUTINIB MALEATE";"ACALABRUTINIB MALEATE|ACALABRUTINIB MALEATE ANHYDROUS|CALQUENCE MALEATE|Calquence";"Small molecule";"4.0";"581.59";"";"";"3.31";"118.51";"7";"2";"0";"4";"N";"0.45";"None";"4.63";"2.56";"2.56";"4";"MOL";"0";"35";"9";"3";"0";"465.1913";"-0.95";"NEUTRAL";"C30H27N7O6";"CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.O=C(O)/C=C\C(=O)O";"JWEQLWMZHJSMEC-AFJTUFCWSA-N"
"CHEMBL298734";"LONAFARNIB";"LONAFARNIB|SARASAR|SCH 66336|SCH-66336|SCH66336|ZOKINVY";"Small molecule";"4.0";"638.83";"26";"80";"5.91";"79.53";"3";"1";"2";"3";"N";"0.45";"None";"3.28";"4.74";"4.74";"2";"MOL";"0";"36";"6";"2";"2";"636.0502";"-0.49";"NEUTRAL";"C27H31Br2ClN4O2";"NC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1";"DHMTURDWPRKSOA-RUZDIDTESA-N"
"CHEMBL4297187";"DERAZANTINIB";"ARQ 087|ARQ-087|ARQ087|DERAZANTINIB";"Small molecule";"2.0";"468.58";"1";"2";"5.49";"59.07";"5";"2";"1";"9";"N";"0.32";"13.80";"9.53";"6.13";"4.03";"4";"MOL";"0";"35";"5";"2";"1";"468.2325";"-0.88";"BASE";"C29H29FN4O";"COCCNCCc1cccc(Nc2ncc3c(n2)-c2ccccc2[C@H](c2ccccc2F)C3)c1";"KPJDVVCDVBFRMU-AREMUKBSSA-N"
"CHEMBL1234270";"ARFOLITIXORIN";"6R-MTHF|ARFOLITIXORIN|ISO-901|MODUFOLIN|Modufolin|[6R]-5,10-methylenetetrahydrofolate ([6R]-5,10- MTHF)";"Small molecule";"3.0";"457.45";"";"";"-0.52";"193.98";"9";"6";"1";"7";"N";"0.31";"3.24";"0.67";"-0.42";"-7.11";"2";"MOL";"0";"33";"13";"7";"2";"457.1710";"-0.12";"ACID";"C20H23N7O6";"Nc1nc2c(c(=O)[nH]1)N1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)C[C@H]1CN2";"QYNUQALWYRSVHF-OLZOCXBDSA-N"
"CHEMBL3137313";"AXELOPRAN";"AXELOPRAN|Axelopran|TD-1211";"Small molecule";"2.0";"457.62";"4";"8";"2.26";"107.10";"5";"3";"0";"9";"N";"0.53";"12.40";"8.75";"1.90";"0.53";"1";"MOL";"0";"33";"7";"4";"0";"457.2941";"-0.43";"BASE";"C26H39N3O4";"NC(=O)c1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3CCN(CC2CCCCC2)C(=O)[C@@H](O)CO)c1";"ATLYLVPZNWDJBW-KIHHCIJBSA-N"
"CHEMBL2105755";"NALDEMEDINE";"NALDEMEDINE|Naldemedine|S-297995";"Small molecule";"4.0";"570.65";"7";"17";"3.48";"141.18";"9";"4";"1";"6";"N";"0.35";"9.77";"9.05";"2.43";"1.13";"3";"MOL";"0";"42";"10";"4";"1";"570.2478";"0.29";"BASE";"C32H34N4O6";"CC(C)(NC(=O)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1)c1nc(-c2ccccc2)no1";"AXQACEQYCPKDMV-RZAWKFBISA-N"
"CHEMBL4297268";"BMS-275183";"BMS 275183|BMS-275183";"Small molecule";"2.0";"845.94";"";"";"3.72";"239.75";"16";"4";"2";"8";"N";"0.17";"11.83";"None";"3.88";"3.88";"1";"MOL";"0";"60";"17";"4";"2";"845.3834";"1.89";"NEUTRAL";"C43H59NO16";"COC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(C)=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C";"AHXICHPPXIGCBN-GPWPDEGDSA-N"
"CHEMBL4802135";"NIRMATRELVIR";"NIRMATRELVIR|PF-07321332|PF07321332";"Small molecule";"3.0";"499.53";"8";"68";"1.10";"131.40";"5";"3";"0";"6";"N";"0.50";"7.10";"None";"0.44";"0.05";"0";"MOL";"0";"35";"9";"3";"0";"499.2406";"0.33";"NEUTRAL";"C23H32F3N5O4";"CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C";"LIENCHBZNNMNKG-OJFNHCPVSA-N"
"CHEMBL3989962";"PEMETREXED TROMETHAMINE";"PEMETREXED DITROMETAMOL|PEMETREXED DITROMETHAMINE|PEMETREXED TROMETHAMINE|PEMETREXED TROMETHAMINE ANHYDROUS";"Small molecule";"4.0";"705.72";"";"";"0.67";"191.26";"6";"6";"1";"9";"N";"0.29";"3.34";"2.97";"0.43";"-5.55";"3";"MOL";"0";"31";"11";"7";"2";"427.1492";"0.07";"ACID";"C28H47N7O14";"NC(CO)(CO)CO.NC(CO)(CO)CO.Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1.O.O";"DUORKVZYABUEHW-AHJYMZSGSA-N"
"CHEMBL4297606";"RECOFLAVONE";"DA 6034|DA-6034|RECOFLAVONE";"Small molecule";"3.0";"386.36";"1";"2";"2.95";"104.43";"7";"1";"0";"7";"N";"0.66";"2.79";"None";"1.81";"-1.68";"3";"MOL";"0";"28";"8";"1";"0";"386.1002";"0.41";"ACID";"C20H18O8";"COc1ccc(-c2cc(=O)c3c(OC)cc(OCC(=O)O)cc3o2)cc1OC";"BCPQOBQIVJZOFL-UHFFFAOYSA-N"
"CHEMBL1201787";"LAPYRIUM CHLORIDE";"E-607|EMCOL E-607|LAPIRIUM CHLORIDE|LAPYRIUM CHLORIDE|Lapyrium chloride|NSC-33659";"Small molecule";"4.0";"398.98";"";"";"3.55";"59.28";"3";"1";"0";"15";"N";"0.29";"12.73";"None";"0.16";"0.16";"1";"MOL";"0";"26";"5";"1";"0";"363.2642";"-0.40";"NEUTRAL";"C21H35ClN2O3";"CCCCCCCCCCCC(=O)OCCNC(=O)C[n+]1ccccc1.[Cl-]";"HPKFFZSXDWPVLX-UHFFFAOYSA-N"
"CHEMBL4577523";"AZD4205";"AZD-4205|AZD4205|GOLIDOCITINIB";"Small molecule";"2.0";"489.58";"12";"39";"2.69";"116.23";"9";"3";"0";"7";"N";"0.36";"9.05";"7.14";"2.58";"2.46";"4";"MOL";"0";"36";"11";"3";"1";"489.2601";"-1.54";"NEUTRAL";"C25H31N9O2";"COc1nn(C)cc1Nc1nccc(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(C)CC4)cccc23)n1";"CVCVOSPZEVINRM-MRXNPFEDSA-N"
"CHEMBL1201740";"NILOTINIB HYDROCHLORIDE MONOHYDRATE";"NILOTINIB (AS HYDROCHLORIDE)|NILOTINIB HYDROCHLORIDE|NILOTINIB HYDROCHLORIDE ANHYDROUS|NILOTINIB HYDROCHLORIDE HYDRATE|NILOTINIB HYDROCHLORIDE MONOHYDRATE|Nilotinib Hydrochloride Monohydrate|TASIGNA";"Small molecule";"4.0";"584.00";"";"";"6.36";"97.62";"7";"2";"2";"6";"N";"0.27";"12.38";"5.92";"5.36";"5.35";"5";"MOL";"0";"39";"8";"2";"2";"529.1838";"-1.94";"NEUTRAL";"C28H25ClF3N7O2";"Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.Cl.O";"YCBPQSYLYYBPDW-UHFFFAOYSA-N"
"CHEMBL1199480";"OCTENIDINE";"OCTENIDINE";"Small molecule";"2.0";"550.92";"3";"7";"9.63";"34.58";"4";"0";"2";"25";"N";"0.11";"None";"10.89";"11.06";"5.09";"2";"MOL";"0";"40";"4";"0";"2";"550.4974";"-0.16";"BASE";"C36H62N4";"CCCCCCCCN=c1ccn(CCCCCCCCCCn2ccc(=NCCCCCCCC)cc2)cc1";"ZVXNYZWXUADSRV-UHFFFAOYSA-N"
"CHEMBL337450";"TAS-109";"CNDAC|DEOXYCYTIDINE ANALOGUE TAS-109|RADGOCITABINE|TAS 109|TAS-109";"Small molecule";"2.0";"252.23";"22";"97";"-1.78";"134.39";"8";"3";"0";"2";"N";"0.57";"13.12";"None";"-2.44";"-2.44";"1";"MOL";"0";"18";"8";"4";"0";"252.0859";"1.09";"NEUTRAL";"C10H12N4O4";"N#C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O";"DCYBPMFXJCWXNB-JWIUVKOKSA-N"
"CHEMBL230011";"TG100-115";"TG100-115";"Small molecule";"2.0";"346.35";"471";"769";"2.33";"144.06";"8";"4";"0";"2";"N";"0.43";"9.25";"1.80";"2.77";"2.77";"4";"MOL";"0";"26";"8";"6";"1";"346.1178";"-0.16";"NEUTRAL";"C18H14N6O2";"Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1";"UJIAQDJKSXQLIT-UHFFFAOYSA-N"
"CHEMBL3545407";"TRABODENOSON";"INNO-8875|INO-8875|PJ-875|TRABODENOSON|Trabodenoson";"Small molecule";"3.0";"380.36";"3";"6";"0.01";"157.69";"11";"3";"1";"6";"N";"0.46";"12.45";"3.73";"0.26";"0.26";"2";"MOL";"0";"27";"12";"3";"1";"380.1444";"0.25";"NEUTRAL";"C15H20N6O6";"O=[N+]([O-])OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O";"AQLVRTWKJDTWQQ-SDBHATRESA-N"
"CHEMBL589583";"DELAPRIL";"DELAPRIL";"Small molecule";"3.0";"452.55";"5";"23";"2.61";"95.94";"5";"2";"0";"11";"N";"0.51";"3.82";"5.21";"2.17";"0.50";"2";"MOL";"0";"33";"7";"2";"0";"452.2311";"-0.27";"ACID";"C26H32N2O5";"CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1";"WOUOLAUOZXOLJQ-MBSDFSHPSA-N"
"CHEMBL4250860";"DANICOPAN";"ACH-0144471|ACH-4471|DANICOPAN";"Small molecule";"3.0";"580.42";"1";"5";"3.74";"122.97";"8";"1";"1";"6";"N";"0.27";"11.70";"2.23";"2.53";"2.53";"4";"MOL";"0";"38";"10";"1";"1";"579.1030";"-1.41";"NEUTRAL";"C26H23BrFN7O3";"CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12";"PIBARDGJJAGJAJ-NQIIRXRSSA-N"
"CHEMBL4650272";"TRILACICLIB DIHYDROCHLORIDE";"COSELA|TRILACICLIB DIHYDROCHLORIDE";"Small molecule";"4.0";"519.48";"";"";"2.72";"91.21";"8";"2";"0";"3";"N";"0.64";"11.59";"7.65";"2.74";"2.29";"3";"MOL";"0";"33";"9";"2";"0";"446.2543";"-0.89";"NEUTRAL";"C24H32Cl2N8O";"CN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1.Cl.Cl";"BRCYOXKEDFAUSA-UHFFFAOYSA-N"
"CHEMBL2336071";"SIPONIMOD";"BAF-312|BAF312|NVP-BAF312-NX|SIPONIMOD|Siponimod";"Small molecule";"4.0";"516.60";"17";"45";"6.77";"62.13";"4";"1";"2";"9";"N";"0.30";"3.33";"8.50";"4.31";"4.28";"2";"MOL";"0";"37";"5";"1";"2";"516.2600";"-0.81";"ACID";"C29H35F3N2O3";"CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1";"KIHYPELVXPAIDH-HNSNBQBZSA-N"
"CHEMBL4535757";"SOTORASIB";"AMG-510|AMG510|KRAS G12C INHIBITOR 9|KRAS MUTANT-TARGETING AMG 510|LUMAKRAS|SOTORASIB|Sotorasib";"Small molecule";"4.0";"560.61";"13";"80";"4.48";"104.45";"8";"1";"1";"5";"N";"0.36";"6.98";"4.74";"4.74";"4.18";"4";"MOL";"0";"41";"9";"1";"1";"560.2347";"-0.59";"NEUTRAL";"C30H30F2N6O3";"C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1";"NXQKSXLFSAEQCZ-SFHVURJKSA-N"
"CHEMBL2107004";"QUINESTRADOL";"COLPOVIS|PENTOVIS|QUINESTRADIOL|QUINESTRADOL";"Small molecule";"4.0";"356.51";"";"";"4.20";"49.69";"3";"2";"0";"2";"N";"0.84";"13.62";"None";"4.17";"4.17";"1";"MOL";"0";"26";"3";"2";"0";"356.2351";"1.85";"NEUTRAL";"C23H32O3";"C[C@]12CC[C@@H]3c4ccc(OC5CCCC5)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O";"ODYKCPYPRCJXLY-PZORDLPLSA-N"
"CHEMBL4297866";"ABIVERTINIB MALEATE";"A-610MA|A610MA|ABIVERTINIB MALEATE|ABIVERTINIB MALEATE DIHYDRATE|AC-0010MA|AC0010 MALEATE DIHYDRATE|AC0010MA|ACEA-100610MA|ACEA100610MA|EX-ACEA-0010MA|EX-ACEA0010MA|STI-5656";"Small molecule";"3.0";"639.64";"";"";"4.51";"98.41";"7";"3";"0";"7";"N";"0.33";"12.60";"7.25";"4.82";"4.59";"4";"MOL";"0";"36";"9";"3";"0";"487.2132";"-1.53";"NEUTRAL";"C30H34FN7O8";"C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1.O.O.O=C(O)/C=C\C(=O)O";"QITOONQVTOGMOJ-IUJXYRIYSA-N"
"CHEMBL4297188";"MIRANSERTIB";"ARQ 092|ARQ 092 FREE BASE|ARQ-092|MIRANSERTIB";"Small molecule";"2.0";"432.53";"9";"21";"5.07";"95.64";"6";"2";"1";"4";"N";"0.41";"None";"9.65";"4.86";"2.66";"5";"MOL";"0";"33";"6";"4";"1";"432.2062";"-0.81";"BASE";"C27H24N6";"Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(C2(N)CCC2)cc1";"HNFMVVHMKGFCMB-UHFFFAOYSA-N"
"CHEMBL3039525";"GOLVATINIB";"E-7050|E7050|GOLVATINIB|Golvatinib";"Small molecule";"2.0";"633.70";"310";"345";"4.75";"119.14";"7";"3";"1";"8";"N";"0.31";"11.38";"8.26";"3.56";"2.64";"3";"MOL";"0";"46";"11";"3";"2";"633.2875";"-1.49";"NEUTRAL";"C33H37F2N7O4";"CN1CCN(C2CCN(C(=O)Nc3cc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)c(F)c4)ccn3)CC2)CC1";"UQRCJCNVNUFYDX-UHFFFAOYSA-N"
"CHEMBL2106841";"NONABINE";"BRL 4664|BRL-4664|NONABINE|Nonabine";"Small molecule";"2.0";"379.54";"";"";"6.71";"42.35";"3";"1";"1";"7";"N";"0.54";"9.24";"4.78";"6.54";"6.53";"2";"MOL";"0";"28";"3";"1";"1";"379.2511";"1.00";"NEUTRAL";"C25H33NO2";"CCCCCC(C)C(C)c1cc(O)c2c(c1)OC(C)(C)C=C2c1ccncc1";"YHUDSHIRWOVVCV-UHFFFAOYSA-N"
"CHEMBL3916929";"BALCINRENONE";"AZD 9977|AZD-9977|AZD9977|BALCINRENONE";"Small molecule";"2.0";"399.38";"6";"24";"1.70";"96.97";"5";"2";"0";"3";"N";"0.82";"11.46";"None";"0.72";"0.72";"2";"MOL";"0";"29";"8";"2";"0";"399.1230";"-1.26";"NEUTRAL";"C20H18FN3O5";"CNC(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2";"MBKYLPOPYYLTNW-ZDUSSCGKSA-N"
"CHEMBL626";"NAFTIFINE";"AW-105-843|NAFT-500|NAFTIFINE|Naftifine";"Small molecule";"4.0";"287.41";"22";"178";"4.99";"3.24";"1";"0";"0";"5";"N";"0.64";"None";"8.99";"5.24";"3.64";"3";"MOL";"0";"22";"1";"0";"0";"287.1674";"-0.56";"BASE";"C21H21N";"CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12";"OZGNYLLQHRPOBR-DHZHZOJOSA-N"
"CHEMBL209821";"NALUZOTAN";"NALUZOTAN|Naluzotan|PRX-00023";"Small molecule";"3.0";"450.65";"42";"78";"3.05";"81.75";"5";"2";"0";"10";"N";"0.54";"11.08";"7.64";"2.53";"2.09";"1";"MOL";"0";"31";"7";"2";"0";"450.2665";"-1.61";"NEUTRAL";"C23H38N4O3S";"CC(=O)Nc1cccc(N2CCN(CCCCNS(=O)(=O)CC3CCCCC3)CC2)c1";"SPWZXWDPAWDKQE-UHFFFAOYSA-N"
"CHEMBL3647536";"DARIGABAT";"CVL-865|DARIGABAT|PF-06372865";"Small molecule";"2.0";"440.50";"29";"105";"4.12";"86.97";"7";"0";"0";"6";"N";"0.45";"None";"2.54";"2.64";"2.64";"4";"MOL";"0";"31";"7";"0";"0";"440.1318";"-1.48";"NEUTRAL";"C22H21FN4O3S";"CCn1cnc2c(-c3ccc(F)c(-c4ccc(S(=O)(=O)CC)cc4OC)c3)cnnc21";"PTTQXDBPTFOCMT-UHFFFAOYSA-N"
"CHEMBL3235279";"CAPADENOSON";"BAY 68-4986|BAY-68-4986|BAY-684986|CAPADENOSON|Capadenoson";"Small molecule";"2.0";"520.04";"33";"996";"5.51";"128.84";"9";"2";"2";"8";"N";"0.29";"None";"2.01";"5.04";"5.04";"4";"MOL";"0";"35";"7";"3";"2";"519.0590";"-1.65";"NEUTRAL";"C25H18ClN5O2S2";"N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCO)cc1";"CITWCLNVRIKQAF-UHFFFAOYSA-N"
"CHEMBL4747845";"BGP-15";"BGP-15";"Small molecule";"2.0";"278.36";"";"";"0.77";"81.47";"5";"3";"0";"6";"N";"0.41";"None";"9.21";"0.35";"-1.81";"1";"MOL";"0";"20";"6";"3";"0";"278.1743";"-1.03";"BASE";"C14H22N4O2";"N=C(NOCC(O)CN1CCCCC1)c1cccnc1";"MVLOQULXIYSERZ-UHFFFAOYSA-N"
"CHEMBL1178725";"NOLPITANTIUM";"NOLPITANTIUM|NOLPITANTIUM CATION|NOLPITANTIUM ION|SR-140333";"Small molecule";"2.0";"620.69";"1";"1";"8.23";"29.54";"2";"0";"2";"9";"N";"0.23";"None";"None";"3.45";"3.45";"3";"MOL";"0";"43";"4";"0";"2";"619.2853";"-0.56";"NEUTRAL";"C37H45Cl2N2O2+";"CC(C)Oc1cccc(CC(=O)N2CCC[C@](CC[N+]34CCC(c5ccccc5)(CC3)CC4)(c3ccc(Cl)c(Cl)c3)C2)c1";"RPDFDSQFBCJTDY-GAQXSTBRSA-N"
"CHEMBL669";"CYCLOBENZAPRINE";"CYCLOBENZAPRINE|Cyclobenzaprine|Flexeril|MK-130 (AS THE BASE)|TNX-102";"Small molecule";"4.0";"275.40";"40";"142";"4.55";"3.24";"1";"0";"0";"3";"N";"0.68";"None";"9.76";"4.61";"2.28";"2";"MOL";"0";"21";"1";"0";"0";"275.1674";"0.07";"BASE";"C20H21N";"CN(C)CCC=C1c2ccccc2C=Cc2ccccc21";"JURKNVYFZMSNLP-UHFFFAOYSA-N"
"CHEMBL2103880";"CERLAPIRDINE";"CERLAPIRDINE|Cerlapirdine|PF-05212365|SAM-531|SAM-531 FREE BASE|WAY-262,531|WAY-262531";"Small molecule";"2.0";"409.51";"2";"4";"3.88";"75.29";"5";"1";"0";"7";"N";"0.47";"9.13";"7.83";"3.49";"3.16";"4";"MOL";"0";"29";"6";"1";"0";"409.1460";"-1.14";"NEUTRAL";"C22H23N3O3S";"CN(C)CCCOc1ccc2[nH]nc(S(=O)(=O)c3cccc4ccccc34)c2c1";"NXQGEDVQXVTCDA-UHFFFAOYSA-N"
"CHEMBL627";"AMITRIPTYLINOXIDE";"AMBIVALON|AMITRIPTYLINE OXIDE|AMITRIPTYLINE-N-OXIDE|AMITRIPTYLINOXIDE|AMITRYPTYLINE-N-OXIDE|EQUILIBRIN|J9.621K";"Small molecule";"3.0";"293.41";"10";"16";"4.18";"23.06";"1";"0";"0";"3";"N";"0.61";"None";"4.43";"3.69";"3.69";"2";"MOL";"0";"22";"2";"0";"0";"293.1780";"0.45";"NEUTRAL";"C20H23NO";"C[N+](C)([O-])CCC=C1c2ccccc2CCc2ccccc21";"ZPMKQFOGINQDAM-UHFFFAOYSA-N"
"CHEMBL2095207";"CHOLINE C-11";"CHOLINE (11C)|CHOLINE C-11|CHOLINE C-11 CATION|CHOLINE C-11 ION";"Small molecule";"4.0";"138.63";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"139.0764";"None";"None";"C5H14ClNO";"C[N+](C)([11CH3])CCO.[Cl-]";"SGMZJAMFUVOLNK-ULWFUOSBSA-M"
"CHEMBL562318";"MARDEPODECT";"MARDEPODECT|MP-10|PF-02545920|PF-2545920";"Small molecule";"2.0";"392.46";"25";"124";"5.28";"52.83";"5";"0";"1";"5";"N";"0.41";"None";"4.31";"4.67";"4.67";"5";"MOL";"0";"30";"5";"0";"1";"392.1637";"-1.16";"NEUTRAL";"C25H20N4O";"Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1";"AZEXWHKOMMASPA-UHFFFAOYSA-N"
"CHEMBL4297544";"2-OCTYL CYANOACRYLATE";"2-OCTYL CYANOACRYLATE|DERMABOND";"Small molecule";"3.0";"209.29";"";"";"2.97";"50.09";"3";"0";"0";"7";"N";"0.28";"None";"None";"3.80";"3.80";"0";"MOL";"0";"15";"3";"0";"0";"209.1416";"0.51";"None";"C12H19NO2";"C=C(C#N)C(=O)OC(C)CCCCCC";"CQVWXNBVRLKXPE-UHFFFAOYSA-N"
"CHEMBL1200776";"CINACALCET HYDROCHLORIDE";"AMG-073|AMG-073 HCL|AMG073 HCL|AMG073 HYDROCHLORIDE|CINACALCET HCL|CINACALCET HYDROCHLORIDE|MIMPARA|Sensipar";"Small molecule";"4.0";"393.88";"33";"1144";"6.14";"12.03";"1";"1";"1";"6";"N";"0.52";"None";"10.01";"6.27";"3.75";"3";"MOL";"0";"26";"1";"1";"1";"357.1704";"-1.05";"BASE";"C22H23ClF3N";"C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12.Cl";"QANQWUQOEJZMLL-PKLMIRHRSA-N"
"CHEMBL206468";"AFEGOSTAT";"AFEGOSTAT|ISOFAGOMINE";"Small molecule";"2.0";"147.17";"23";"115";"-2.08";"72.72";"4";"4";"0";"1";"N";"0.34";"13.52";"8.80";"-2.26";"-3.67";"0";"MOL";"0";"10";"4";"4";"0";"147.0895";"1.60";"BASE";"C6H13NO3";"OC[C@H]1CNC[C@@H](O)[C@@H]1O";"QPYJXFZUIJOGNX-HSUXUTPPSA-N"
"CHEMBL2103838";"DILMAPIMOD";"DILMAPIMOD|Dilmapimod|GW-681323|SB-681323|SB681323";"Small molecule";"2.0";"456.42";"";"";"2.94";"100.27";"7";"3";"0";"6";"N";"0.41";"13.38";"1.96";"3.60";"3.60";"4";"MOL";"0";"33";"7";"3";"0";"456.1409";"-0.81";"NEUTRAL";"C23H19F3N4O3";"Cc1cc(F)ccc1-c1nc(NC(CO)CO)nc2c1ccc(=O)n2-c1c(F)cccc1F";"ORVNHOYNEHYKJG-UHFFFAOYSA-N"
"CHEMBL2110737";"CELGOSIVIR";"CELGOSIVIR";"Small molecule";"2.0";"259.30";"5";"6";"-1.13";"90.23";"6";"3";"0";"3";"N";"0.56";"12.93";"8.19";"-0.97";"-1.82";"0";"MOL";"0";"18";"6";"3";"0";"259.1420";"1.71";"NEUTRAL";"C12H21NO5";"CCCC(=O)O[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O";"HTJGLYIJVSDQAE-VWNXEWBOSA-N"
"CHEMBL1652128";"LB80380";"AN-380|BESIFOVIR DIPIVOXIL|LB 80380|LB-80380|LB80380|PMCDG DIPIVOXIL";"Small molecule";"2.0";"527.52";"2";"6";"3.24";"166.98";"13";"1";"2";"11";"N";"0.26";"None";"3.58";"3.34";"3.34";"2";"MOL";"0";"36";"13";"2";"2";"527.2145";"-0.03";"NEUTRAL";"C22H34N5O8P";"CC(C)(C)C(=O)OCOP(=O)(COC1(Cn2cnc3cnc(N)nc32)CC1)OCOC(=O)C(C)(C)C";"JLKJXDOWBVVABZ-UHFFFAOYSA-N"
"CHEMBL191886";"CICLETANINE";"(+/-)BN-1270|BN-1270|CICLETANINE|CYCLETANIDE|WIN 90,000|WIN-90000";"Small molecule";"2.0";"261.71";"1";"1";"3.37";"42.35";"3";"1";"0";"1";"N";"0.86";"8.57";"5.51";"2.60";"2.56";"2";"MOL";"0";"18";"3";"1";"0";"261.0557";"0.11";"NEUTRAL";"C14H12ClNO2";"Cc1ncc2c(c1O)COC2c1ccc(Cl)cc1";"CVKNDPRBJVBDSS-UHFFFAOYSA-N"
"CHEMBL1374379";"BENZONATATE";"BENZONATATE|NSC-760128|Tessalon";"Small molecule";"4.0";"603.75";"20";"41";"2.83";"121.40";"12";"1";"2";"32";"N";"0.10";"None";"3.47";"2.35";"2.35";"1";"MOL";"0";"42";"12";"1";"2";"603.3619";"-0.47";"NEUTRAL";"C30H53NO11";"CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1";"MAFMQEKGGFWBAB-UHFFFAOYSA-N"
"CHEMBL3301593";"DECOGLURANT";"DECOGLURANT|Decoglurant|RG1578|RO-4995819|RO4995819";"Small molecule";"2.0";"447.34";"1";"2";"4.81";"69.10";"5";"1";"0";"1";"N";"0.34";"None";"4.54";"5.03";"5.03";"4";"MOL";"0";"32";"5";"2";"0";"447.0919";"-1.37";"NEUTRAL";"C21H11F6N5";"Nc1ccc(C#Cc2cnn3c(C(F)(F)F)cc(-c4ccc(C(F)(F)F)cc4)nc23)cn1";"DMJHZVARRXJSEG-UHFFFAOYSA-N"
"CHEMBL3590674";"ABT-639";"ABT-639|ABT-639 FREE BASE";"Small molecule";"2.0";"455.91";"2";"4";"3.34";"69.72";"4";"1";"0";"4";"N";"0.77";"7.50";"8.48";"2.07";"1.86";"2";"MOL";"0";"30";"6";"1";"0";"455.0882";"-2.31";"NEUTRAL";"C20H20ClF2N3O3S";"O=C(c1cc(S(=O)(=O)Nc2ccccc2F)c(F)cc1Cl)N1CCN2CCC[C@@H]2C1";"AGPIHNZOZNKRGT-CYBMUJFWSA-N"
"CHEMBL4204794";"AVAPRITINIB";"70C366|AVAPRITINIB|AYVAKIT|BLU-285|C-366|X-720776|X720776";"Small molecule";"4.0";"498.57";"7";"23";"2.61";"106.29";"10";"1";"0";"5";"N";"0.39";"None";"8.52";"3.26";"2.12";"5";"MOL";"0";"37";"10";"2";"0";"498.2404";"-1.68";"BASE";"C26H27FN10";"Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1";"DWYRIWUZIJHQKQ-SANMLTNESA-N"
"CHEMBL1200904";"SELEGILINE HYDROCHLORIDE";"CENTRAPRYL 10|CENTRAPRYL 5|Eldepryl|Ensam|L-DEPRENYL|NSC-759259|SELEGILINE HCL|SELEGILINE HYDROCHLORIDE|STILLINE 10|STILLINE 5|VIVAPRYL|Zelapar";"Small molecule";"4.0";"223.75";"22";"34";"2.18";"3.24";"1";"0";"0";"4";"N";"0.65";"None";"8.67";"2.85";"1.55";"1";"MOL";"0";"14";"1";"0";"0";"187.1361";"-0.95";"BASE";"C13H18ClN";"C#CCN(C)[C@H](C)Cc1ccccc1.Cl";"IYETZZCWLLUHIJ-UTONKHPSSA-N"
"CHEMBL4296719";"DUTOGLIPTIN";"DUTOGLIPTIN|PHX1149";"Small molecule";"3.0";"241.10";"5";"6";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"241.1598";"None";"None";"C10H20BN3O3";"O=C(CN[C@@H]1CCNC1)N1CCC[C@H]1B(O)O";"DVJAMEIQRSHVKC-BDAKNGLRSA-N"
"CHEMBL3707313";"TRIFAROTENE";"AKLIEF|CD-5789|CD5789|TRIFAROTENE";"Small molecule";"4.0";"459.59";"7";"11";"5.99";"70.00";"4";"2";"1";"7";"N";"0.45";"3.97";"4.75";"5.15";"3.03";"3";"MOL";"0";"34";"5";"2";"1";"459.2410";"-0.34";"ACID";"C29H33NO4";"CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCO)ccc1N1CCCC1";"MFBCDACCJCDGBA-UHFFFAOYSA-N"
"CHEMBL25856";"DIHYDREXIDINE";"(-)-DIHYDREXIDINE|DAR-0100|DAR-0100A|DAR0100A|DIHYDREXIDINE|DIHYDREXIDINE, (-)-|Rel-Dihydrexidine";"Small molecule";"2.0";"267.33";"44";"148";"2.65";"52.49";"3";"3";"0";"0";"Y";"0.64";"9.74";"9.01";"2.47";"1.20";"2";"MOL";"0";"20";"3";"3";"0";"267.1259";"1.07";"BASE";"C17H17NO2";"Oc1cc2c(cc1O)[C@H]1c3ccccc3CN[C@@H]1CC2";"BGOQGUHWXBGXJW-RHSMWYFYSA-N"
"CHEMBL4761468";"AUMOLERTINIB";"ALMONERTINIB|AMEILE|AMEROL|AUMOLERTINIB|Ameile|Amerol|EGFR T790M INHIBITOR HS-10296|EQ-143|EQ143|HS 10296|HS-10206|HS-10296";"Small molecule";"3.0";"525.66";"5";"23";"5.31";"87.55";"8";"2";"2";"11";"N";"0.26";"13.64";"8.87";"4.95";"3.47";"4";"MOL";"0";"39";"9";"2";"2";"525.2852";"-1.02";"BASE";"C30H35N7O2";"C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C";"DOEOECWDNSEFDN-UHFFFAOYSA-N"
"CHEMBL371064";"BALICATIB";"AAE-581|AAE581|BALICATIB";"Small molecule";"2.0";"411.55";"15";"56";"2.29";"88.47";"5";"2";"0";"7";"N";"0.67";"11.76";"8.34";"2.34";"1.36";"1";"MOL";"0";"30";"7";"2";"0";"411.2634";"-1.60";"NEUTRAL";"C23H33N5O2";"CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1";"LLCRBOWRJOUJAE-UHFFFAOYSA-N"
"CHEMBL29404";"ENECADIN";"ENECADIN";"Small molecule";"2.0";"357.47";"3";"7";"4.63";"38.25";"4";"0";"0";"8";"N";"0.65";"None";"9.82";"4.94";"2.55";"2";"MOL";"0";"26";"4";"0";"0";"357.2216";"-1.59";"BASE";"C21H28FN3O";"Cc1nc(OCCCCCN2CCCCC2)cc(-c2ccc(F)cc2)n1";"SZSHJTJCJOWMHM-UHFFFAOYSA-N"
"CHEMBL4297621";"EVOCALCET";"EVOCALCET|KHK-7580|KHK7580|MT-4580";"Small molecule";"3.0";"374.48";"";"";"4.40";"52.57";"3";"2";"0";"6";"N";"0.67";"4.23";"9.48";"1.96";"1.96";"3";"MOL";"0";"28";"4";"2";"0";"374.1994";"-0.99";"ZWITTERION";"C24H26N2O2";"C[C@@H](N[C@H]1CCN(c2ccc(CC(=O)O)cc2)C1)c1cccc2ccccc12";"RZNUIYPHQFXBAN-XLIONFOSSA-N"
"CHEMBL483321";"CP-724714";"CP-724,714|CP-724714";"Small molecule";"2.0";"469.55";"444";"2037";"4.95";"98.26";"7";"2";"0";"9";"N";"0.36";"None";"5.19";"3.77";"3.76";"4";"MOL";"0";"35";"8";"2";"0";"469.2114";"-1.14";"NEUTRAL";"C27H27N5O3";"COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1";"LLVZBTWPGQVVLW-SNAWJCMRSA-N"
"CHEMBL1082723";"CIPARGAMIN";"CIPARGAMIN|KAE-609|KAE609|NITD-609|NITD609";"Small molecule";"2.0";"390.24";"90";"275";"4.34";"56.92";"2";"3";"0";"0";"N";"0.53";"12.26";"6.58";"4.17";"4.11";"3";"MOL";"0";"26";"4";"3";"0";"389.0498";"-0.21";"NEUTRAL";"C19H14Cl2FN3O";"C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12";"CKLPLPZSUQEDRT-WPCRTTGESA-N"
"CHEMBL1200703";"CHLORDIAZEPOXIDE HYDROCHLORIDE";"A-POXIDE|CHLORDIAZACHEL|CHLORDIAZEPOXIDE HCL|CHLORDIAZEPOXIDE HYDROCHLORIDE|CLOPOXIDE CHLORIDE|LYGEN|Librium|NSC-115748|RO 5-0690|RO-5-0690|TROPIUM";"Small molecule";"4.0";"336.22";"6";"20";"2.95";"50.46";"3";"1";"0";"1";"Y";"0.65";"-2.69";"7.06";"0.19";"1.81";"2";"MOL";"0";"21";"4";"1";"0";"299.0825";"-0.40";"ACID";"C16H15Cl2N3O";"CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1.Cl";"DMLFJMQTNDSRFU-UHFFFAOYSA-N"
"CHEMBL3410450";"PRESATOVIR";"GS-5806|PRESATOVIR";"Small molecule";"2.0";"532.07";"17";"47";"2.97";"125.93";"8";"2";"1";"5";"N";"0.52";"5.05";"9.83";"1.28";"1.29";"3";"MOL";"0";"36";"10";"3";"1";"531.1819";"-1.65";"ZWITTERION";"C24H30ClN7O3S";"Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC[C@H](N)C1";"GOFXWTVKPWJNGD-UWJYYQICSA-N"
"CHEMBL4466233";"PEMRAMETOSTAT";"EPZ-015938|EPZ015938|GSK 3326595|GSK-3326595|GSK-3326595A|GSK3326595|PEMRAMETOSTAT";"Small molecule";"2.0";"452.56";"3";"6";"1.05";"110.69";"7";"3";"0";"7";"N";"0.58";"13.80";"7.93";"-0.02";"-0.66";"2";"MOL";"0";"33";"9";"3";"0";"452.2536";"-1.32";"NEUTRAL";"C24H32N6O3";"CC(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1";"JLCCNYVTIWRPIZ-NRFANRHFSA-N"
"CHEMBL38700";"ELVUCITABINE";".BETA.-L-FD4C|ACH-126,443|ACH-126443|BETA-L-FD4C|ELVUCITABINE|L-FD4C";"Small molecule";"2.0";"227.19";"25";"123";"-0.59";"90.37";"6";"2";"0";"2";"N";"0.66";"None";"None";"-0.81";"-0.81";"1";"MOL";"0";"16";"6";"3";"0";"227.0706";"0.69";"NEUTRAL";"C9H10FN3O3";"Nc1nc(=O)n([C@@H]2C=C[C@H](CO)O2)cc1F";"HSBKFSPNDWWPSL-VDTYLAMSSA-N"
"CHEMBL4297616";"OLINCIGUAT";"IW-1701|IW1701|OLINCIGUAT";"Small molecule";"2.0";"509.40";"";"";"2.51";"144.98";"9";"3";"1";"8";"N";"0.31";"9.07";"0.78";"2.79";"2.79";"4";"MOL";"0";"36";"10";"4";"1";"509.1235";"-1.45";"NEUTRAL";"C21H16F5N7O3";"NC(=O)[C@](O)(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)C(F)(F)F";"YWQFJNWMWZMXRW-HXUWFJFHSA-N"
"CHEMBL1078261";"PROPIVERINE";"DETRUNORM|DETRUNORM XL|MICTONETTEN|MICTONORM|NSC-172140|PROPIVERINE|PROPIVERINE HYDROCHLORIDE";"Small molecule";"4.0";"367.49";"9";"12";"3.99";"38.77";"4";"0";"0";"7";"N";"0.69";"None";"8.72";"4.25";"2.92";"2";"MOL";"0";"27";"4";"0";"0";"367.2147";"-0.20";"BASE";"C23H29NO3";"CCCOC(C(=O)OC1CCN(C)CC1)(c1ccccc1)c1ccccc1";"QPCVHQBVMYCJOM-UHFFFAOYSA-N"
"CHEMBL1200673";"XENON XE 127";"127XE|XENON (127XE)|XENON (127XE) GAS|XENON 127|XENON XE 127|XENON XE-127|XENON, XE-127|XENON-127|Xenon (127Xe) Gas";"Small molecule";"4.0";"126.91";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"131.9042";"None";"None";"Xe";"[127Xe]";"FHNFHKCVQCLJFQ-AHCXROLUSA-N"
"CHEMBL3545279";"EFATUTAZONE HYDROCHLORIDE";"CS-7017|EFATUTAZONE DIHYDROCHLORIDE|Efatutazone hydrochloride|INOLITAZONE DIHYDROCHLORIDE|RS5444";"Small molecule";"2.0";"575.52";"";"";"5.04";"108.47";"8";"2";"2";"7";"N";"0.34";"7.61";"4.67";"4.80";"4.59";"4";"MOL";"0";"36";"8";"3";"2";"502.1675";"-0.71";"NEUTRAL";"C27H28Cl2N4O4S";"Cc1cc(Oc2ccc3nc(COc4ccc(CC5SC(=O)NC5=O)cc4)n(C)c3c2)cc(C)c1N.Cl.Cl";"WFIOHOJEIMQCEG-UHFFFAOYSA-N"
"CHEMBL1673408";"DELPAZOLID";"DELPAZOLID|LCB-01-0371|LCB-010371|LCB01-0371";"Small molecule";"2.0";"308.31";"9";"50";"0.84";"68.61";"6";"1";"0";"3";"N";"0.90";"None";"3.35";"0.11";"0.11";"1";"MOL";"0";"22";"7";"1";"0";"308.1285";"-0.94";"NEUTRAL";"C14H17FN4O3";"CN1CCN(c2ccc(N3C[C@H](CO)OC3=O)cc2F)C=N1";"QLUWQAFDTNAYPN-LLVKDONJSA-N"
"CHEMBL2104574";"ECRAPROST";"AS-013|CIRCULASE|ECRAPROST";"Small molecule";"3.0";"480.69";"";"";"6.15";"93.06";"6";"2";"1";"19";"N";"0.13";"None";"None";"5.58";"5.58";"0";"MOL";"0";"34";"6";"2";"1";"480.3451";"1.06";"NEUTRAL";"C28H48O6";"CCCCC[C@H](O)/C=C/[C@@H]1C(CCCCCCC(=O)OCCCC)=C(OC(=O)CCC)C[C@H]1O";"HITYEEHTEOQBAC-OSIGYOHNSA-N"
"CHEMBL35505";"DIHYDRALAZINE";"DIHYDRALAZINE|NSC-526654";"Small molecule";"3.0";"190.21";"24";"70";"-0.96";"108.34";"4";"4";"0";"0";"N";"0.32";"10.41";"9.26";"-0.41";"-2.60";"2";"MOL";"0";"14";"6";"6";"1";"190.0967";"-0.29";"BASE";"C8H10N6";"N/N=c1\[nH][nH]/c(=N\N)c2ccccc12";"VQKLRVZQQYVIJW-UHFFFAOYSA-N"
"CHEMBL1254025";"NOLASIBAN";"ERLOSIBAN|NOLASIBAN";"Small molecule";"3.0";"338.41";"6";"9";"2.87";"62.13";"4";"1";"0";"4";"N";"0.87";"None";"2.50";"2.93";"2.93";"2";"MOL";"0";"25";"5";"1";"0";"338.1630";"-0.49";"NEUTRAL";"C20H22N2O3";"CO/N=C1/C[C@@H](CO)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1";"OLUJSZLBWZWGJT-HGBKYHTQSA-N"
"CHEMBL4297487";"RENCOFILSTAT";"CPI-431|CPI-431-32|CRV-431|CRV431|RENCOFILSTAT";"Small molecule";"2.0";"1303.78";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1302.9254";"None";"None";"C67H122N12O13";"CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)CCCCCCNC(C)=O)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O";"KBARHGHBFILILC-NGIJKBHDSA-N"
"CHEMBL3114577";"ZALUNFIBAN";"RUC-4|ZALUNFIBAN";"Small molecule";"3.0";"386.44";"13";"26";"-0.48";"130.54";"10";"3";"0";"4";"N";"0.55";"12.84";"8.97";"-0.50";"-2.71";"3";"MOL";"0";"27";"10";"4";"0";"386.1273";"-2.30";"BASE";"C16H18N8O2S";"NCC(=O)Nc1cncc(-c2nn3c(=O)cc(N4CCNCC4)nc3s2)c1";"LTVKZVGAALCRFW-UHFFFAOYSA-N"
"CHEMBL514";"LOMUSTINE";"CCN-U|CCNU|Ceenu|GLEOSTINE|LOMUSTINE|NSC-79037";"Small molecule";"4.0";"233.70";"214";"2696";"2.25";"61.77";"3";"1";"0";"4";"N";"0.46";"None";"None";"2.16";"2.16";"0";"MOL";"0";"15";"5";"1";"0";"233.0931";"-0.58";"NEUTRAL";"C9H16ClN3O2";"O=NN(CCCl)C(=O)NC1CCCCC1";"GQYIWUVLTXOXAJ-UHFFFAOYSA-N"
"CHEMBL3261331";"RESMETIROM";"MGL-3196|RESMETIROM|VIA-3196";"Small molecule";"3.0";"435.23";"33";"125";"2.10";"146.52";"8";"2";"0";"4";"N";"0.64";"5.65";"None";"2.97";"1.41";"3";"MOL";"0";"29";"10";"2";"0";"434.0297";"-1.28";"ACID";"C17H12Cl2N6O4";"CC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O";"FDBYIYFVSAHJLY-UHFFFAOYSA-N"
"CHEMBL2107831";"LUSUTROMBOPAG";"LUSUTROMBOPAG|MULPLETA|RSC888711|S-888711";"Small molecule";"4.0";"591.56";"5";"5";"8.52";"97.75";"6";"2";"2";"13";"N";"0.15";"3.02";"None";"8.56";"5.08";"3";"MOL";"0";"39";"7";"2";"2";"590.1409";"-0.73";"ACID";"C29H32Cl2N2O5S";"CCCCCCO[C@@H](C)c1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1OC";"NOZIJMHMKORZBA-KJCUYJGMSA-N"
"CHEMBL467058";"LANINAMIVIR OCTANOATE";"CS-8958|LANINAMIVIR OCTANOATE|LANINAMIVIR OCTANOIC ACID ESTER|R-118958";"Small molecule";"3.0";"472.54";"9";"126";"-0.01";"193.29";"8";"6";"1";"14";"N";"0.09";"2.96";"11.54";"-1.77";"-1.77";"0";"MOL";"0";"33";"12";"7";"2";"472.2533";"0.99";"ZWITTERION";"C21H36N4O8";"CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O";"UKTIJASCFRNWCB-RMIBSVFLSA-N"
"CHEMBL4297398";"LY-2300559";"LY-2300559|LY2300559";"Small molecule";"2.0";"434.49";"";"";"4.91";"104.06";"5";"3";"0";"9";"N";"0.41";"4.01";"None";"5.52";"2.36";"3";"MOL";"0";"32";"6";"3";"0";"434.1729";"0.17";"ACID";"C26H26O6";"CCCc1c(OCc2ccc([C@H](O)c3cccc(C(=O)O)c3)cc2)ccc(C(C)=O)c1O";"DWQVYDLTPMGYNE-DEOSSOPVSA-N"
"CHEMBL2106710";"FADOLMIDINE HYDROCHLORIDE";"FADOLMIDINE HCL|FADOLMIDINE HYDROCHLORIDE|MPV-2426|RADOLMIDINE HYDROCHLORIDE";"Small molecule";"2.0";"250.73";"";"";"2.39";"48.91";"2";"2";"0";"2";"Y";"0.81";"10.35";"6.73";"2.30";"2.22";"2";"MOL";"0";"16";"3";"2";"0";"214.1106";"0.83";"NEUTRAL";"C13H15ClN2O";"Cl.Oc1ccc2c(c1)C(Cc1c[nH]cn1)CC2";"OYKZVKWXOWICFI-UHFFFAOYSA-N"
"CHEMBL1201216";"DAPIPRAZOLE";"DAPIPRAZOLE|Dapiprazole";"Small molecule";"4.0";"325.46";"107";"283";"2.29";"37.19";"5";"0";"0";"4";"N";"0.86";"None";"7.64";"2.42";"1.98";"2";"MOL";"0";"24";"5";"0";"0";"325.2266";"-2.10";"NEUTRAL";"C19H27N5";"Cc1ccccc1N1CCN(CCc2nnc3n2CCCC3)CC1";"RFWZESUMWJKKRN-UHFFFAOYSA-N"
"CHEMBL1951143";"FIMASARTAN";"FIMASARTAN";"Small molecule";"3.0";"501.66";"10";"37";"4.22";"92.59";"7";"1";"1";"9";"N";"0.34";"4.24";"2.73";"4.00";"2.61";"4";"MOL";"0";"36";"8";"1";"1";"501.2311";"-1.38";"ACID";"C27H31N7OS";"CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1";"AMEROGPZOLAFBN-UHFFFAOYSA-N"
"CHEMBL1945778";"IOFLUPANE";".BETA.-CIT-FP|IOFLUPANE|J731.794H|NMA-78|RTI-313";"Small molecule";"4.0";"431.29";"3";"3";"3.76";"29.54";"3";"0";"0";"5";"N";"0.53";"None";"9.46";"3.70";"1.66";"1";"MOL";"0";"23";"3";"0";"0";"431.0758";"-0.26";"BASE";"C18H23FINO2";"COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2CCCF";"HXWLAJVUJSVENX-HZMVEIRTSA-N"
"CHEMBL4297669";"PHOSPHATIDYL SERINE";"PHOSPHATIDYL SERINE|PHOSPHATIDYLSERINE|PHOSPHOTIDYLSERINE";"Small molecule";"2.0";"792.09";"";"";"11.51";"171.68";"9";"3";"2";"42";"N";"0.03";"1.47";"9.38";"11.27";"8.29";"0";"MOL";"0";"54";"11";"4";"3";"791.5676";"0.53";"ZWITTERION";"C42H82NO10P";"CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCC";"TZCPCKNHXULUIY-RGULYWFUSA-N"
"CHEMBL4594381";"DEURUXOLITINIB";"C-21543|CTP-543|D8-ruxolitinib|DEURUXOLITINIB";"Small molecule";"3.0";"314.42";"";"";"3.47";"83.18";"5";"1";"0";"4";"N";"0.80";"13.89";"3.91";"2.48";"2.48";"3";"MOL";"0";"23";"6";"1";"0";"306.1593";"-0.90";"NEUTRAL";"C17H18N6";"[2H]C1([2H])C([C@@H](CC#N)n2cc(-c3ncnc4[nH]ccc34)cn2)C([2H])([2H])C([2H])([2H])C1([2H])[2H]";"HFNKQEVNSGCOJV-FBXGHSCESA-N"
"CHEMBL4594231";"IODOXAMATE MEGLUMINE";"Cholovue|IODOXAMATE MEGLUMINE|MEGLUMINE IODOXAMATE";"Small molecule";"4.0";"1678.35";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1287.5856";"None";"None";"C40H60I6N4O20";"CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(CCOCCOCCOCCOCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I";"LNBGFESBSAEKAE-VRWDCWMNSA-N"
"CHEMBL4650324";"VEBICORVIR";"ABI-H0731|VEBICORVIR";"Small molecule";"2.0";"467.45";"1";"1";"3.49";"105.23";"6";"2";"0";"3";"N";"0.61";"12.78";"None";"3.54";"3.54";"3";"MOL";"0";"31";"7";"2";"0";"467.0221";"-1.70";"NEUTRAL";"C19H12F3N3O4S2";"O=C(NCc1cnc(C(F)(F)F)s1)c1ccc2c(c1)NC(=O)c1ccccc1S2(=O)=O";"LBJVBJYMZKEREY-UHFFFAOYSA-N"
"CHEMBL2347704";"ACOZIBOROLE";"ACOZIBOROLE|SCTX-7158|SCYX-7158";"Small molecule";"2.0";"367.11";"6";"28";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"367.1003";"None";"None";"C17H14BF4NO3";"CC1(C)OB(O)c2cc(NC(=O)c3ccc(F)cc3C(F)(F)F)ccc21";"PTYGDEXEGLDNAZ-UHFFFAOYSA-N"
"CHEMBL457547";"MICAFUNGIN";"MICAFUNGIN|MYCAMINE";"Small molecule";"4.0";"1270.29";"108";"1723";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1269.4384";"None";"None";"C56H71N9O23S";"CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1";"PIEUQSKUWLMALL-YABMTYFHSA-N"
"CHEMBL1200661";"UNOPROSTONE ISOPROPYL";"ISOPROPYL UNOPROSTONE|RESCULA|UF-021|UNOPROSTONE ISOPROPYL|UNOPROSTONE ISOPROPYL ESTER|Unoprostone Isopropyl|Unoprostone isopropyl";"Small molecule";"4.0";"424.62";"7";"9";"5.12";"83.83";"5";"2";"1";"16";"N";"0.20";"None";"None";"4.83";"4.83";"0";"MOL";"0";"30";"5";"2";"1";"424.3189";"1.24";"NEUTRAL";"C25H44O5";"CCCCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@@H](O)C[C@H]1O";"XXUPXHKCPIKWLR-JHUOEJJVSA-N"
"CHEMBL3353410";"OSIMERTINIB";"AZD-9291|AZD-9291 FREE BASE|AZD9291|MERELETINIB|OSIMERTINIB|TAGRISSO";"Small molecule";"4.0";"499.62";"362";"1201";"4.51";"87.55";"8";"2";"0";"10";"N";"0.31";"13.64";"8.87";"4.49";"3.01";"4";"MOL";"0";"37";"9";"2";"0";"499.2696";"-1.11";"BASE";"C28H33N7O2";"C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C";"DUYJMQONPNNFPI-UHFFFAOYSA-N"
"CHEMBL4297481";"AK-106";"AK-106|AK106|AK106-001616";"Small molecule";"2.0";"427.50";"";"";"4.39";"90.37";"5";"2";"0";"6";"N";"0.45";"3.65";"4.80";"3.65";"1.37";"4";"MOL";"0";"32";"6";"3";"0";"427.1896";"-0.09";"ACID";"C26H25N3O3";"Cn1ncc2cc(-c3cc(CCC(=O)O)cc(N)c3OC3Cc4ccccc4C3)ccc21";"ULNYPYSSPODXCS-UHFFFAOYSA-N"
"CHEMBL4435170";"DEUCRAVACITINIB";"BMS-986165|DEUCRAVACITINIB|Sotyktu";"Small molecule";"4.0";"425.47";"19";"108";"1.73";"135.95";"9";"3";"0";"7";"N";"0.52";"11.09";"3.35";"2.10";"2.10";"3";"MOL";"0";"31";"11";"3";"1";"422.1815";"-1.33";"NEUTRAL";"C20H22N8O3";"[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC";"BZZKEPGENYLQSC-FIBGUPNXSA-N"
"CHEMBL1870768";"DIMETHINDENE MALEATE";"DIMETHINDENE MALEATE|DIMETHPYRINDENE MALEATE|DIMETINDENE MALEATE|FENOSTIL|Forhistal Maleate|NSC-107677|SU-6518";"Small molecule";"4.0";"408.50";"14";"14";"4.15";"16.13";"2";"0";"0";"5";"N";"0.82";"None";"9.70";"3.74";"1.46";"2";"MOL";"0";"22";"2";"0";"0";"292.1939";"-0.30";"BASE";"C24H28N2O4";"CC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1.O=C(O)/C=C\C(=O)O";"SWECWXGUJQLXJF-BTJKTKAUSA-N"
"CHEMBL208427";"SOLABEGRON";"GW427353|SOLABEGRON|Solabegron";"Small molecule";"2.0";"410.90";"11";"51";"4.44";"81.59";"4";"4";"0";"9";"N";"0.39";"4.01";"9.02";"1.61";"1.60";"3";"MOL";"0";"29";"5";"4";"0";"410.1397";"-0.92";"ZWITTERION";"C23H23ClN2O3";"O=C(O)c1cccc(-c2cccc(NCCNC[C@H](O)c3cccc(Cl)c3)c2)c1";"LLDXOPKUNJTIRF-QFIPXVFZSA-N"
"CHEMBL1201125";"IOTHALAMATE MEGLUMINE";"CONRAY 30|CONRAY 43|CYSTO-CONRAY II|Conray|IOTALAMATE MEGLUMINE|IOTHALAMATE MEGLUMINE|MEGLUMINE IOTALAMATE|MEGLUMINE IOTALAMATE INJECTION|MEGLUMINE IOTHALAMATE";"Small molecule";"4.0";"809.13";"";"";"2.52";"95.50";"3";"3";"1";"3";"N";"0.46";"2.13";"None";"2.73";"-0.79";"1";"MOL";"0";"20";"6";"3";"1";"613.7697";"-0.39";"ACID";"C18H26I3N3O9";"CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO";"VLHUSFYMPUDOEL-WZTVWXICSA-N"
"CHEMBL2106441";"NOXYTIOLIN";"NOXYFLEX|NOXYFLEX 100|NOXYFLEX-S|NOXYFLEX-S 100|NOXYTHIOLIN|NOXYTIOLIN";"Small molecule";"4.0";"120.18";"";"";"-0.97";"44.29";"2";"3";"0";"1";"Y";"0.31";"13.86";"None";"-0.61";"-0.61";"0";"MOL";"0";"7";"3";"3";"0";"120.0357";"-0.88";"NEUTRAL";"C3H8N2OS";"CNC(=S)NCO";"JLMHZVYLAQPMOZ-UHFFFAOYSA-N"
"CHEMBL1201178";"LISDEXAMFETAMINE DIMESYLATE";"ELVANSE|ELVANSE ADULT|LISDEXAMFETAMINE DIMESILATE|LISDEXAMFETAMINE DIMESYLATE|LISDEXAMFETAMINE DIMETHANESULFONATE|LISDEXAMFETAMINE MESILATE|LISDEXAMPHETAMINE DIMESILATE|NRP-104|NRP104|SPD-489|SPD489|TYVENSE|Vyvanse";"Small molecule";"4.0";"455.60";"";"";"1.19";"81.14";"3";"3";"0";"8";"N";"0.62";"None";"10.21";"1.14";"-2.54";"1";"MOL";"0";"19";"4";"5";"0";"263.1998";"-0.02";"BASE";"C17H33N3O7S2";"CS(=O)(=O)O.CS(=O)(=O)O.C[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN";"CETWSOHVEGTIBR-FORAGAHYSA-N"
"CHEMBL4297091";"CODEINE SULFATE";"CODEINE SULFATE|CODEINE SULFATE ANHYDROUS|CODEINE SULFATE CII|CODEINE SULFATE TRIHYDRATE|CODEINE SULPHATE";"Small molecule";"4.0";"750.86";"";"";"1.50";"41.93";"4";"1";"0";"1";"N";"0.80";"13.78";"9.19";"1.34";"-0.45";"1";"MOL";"0";"22";"4";"1";"0";"299.1521";"2.27";"BASE";"C36H50N2O13S";"COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341.COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341.O.O.O.O=S(=O)(O)O";"BOLDZXRCJAJADM-AAXBYHQXSA-N"
"CHEMBL284838";"K-134";"K-134|OPC-33509";"Small molecule";"2.0";"399.49";"4";"10";"2.77";"94.66";"4";"3";"0";"7";"N";"0.62";"None";"None";"1.83";"1.83";"2";"MOL";"0";"29";"7";"3";"0";"399.2158";"-0.75";"NEUTRAL";"C22H29N3O4";"O=C(NCCCOc1ccc2[nH]c(=O)ccc2c1)N(C1CC1)[C@@H]1CCCC[C@H]1O";"ULGNGSQNNMKROG-WOJBJXKFSA-N"
"CHEMBL2107384";"VICRIVIROC MALEATE";"MK-4176|SCH 417690|SCH-417690|SCH417690|VICRIVIROC MALEATE|Vicriviroc maleate";"Small molecule";"3.0";"649.71";"28";"982";"4.50";"61.80";"6";"0";"1";"6";"N";"0.55";"None";"8.44";"2.80";"1.72";"2";"MOL";"0";"38";"7";"0";"1";"533.2978";"-0.76";"NEUTRAL";"C32H42F3N5O6";"COC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C.O=C(O)/C=C\C(=O)O";"GXINKQQWHLIBJA-UCIBKFKQSA-N"
"CHEMBL1200368";"BENTIROMIDE";"BENTIROMIDE|BTPABA PFT|BTPABA, PFT|BTPABA-PFT|BTPABAPFT|Chymex|E-2663";"Small molecule";"4.0";"404.42";"7";"10";"3.07";"115.73";"4";"4";"0";"7";"N";"0.48";"4.16";"None";"3.54";"0.47";"3";"MOL";"0";"30";"7";"4";"0";"404.1372";"-0.51";"ACID";"C23H20N2O5";"O=C(O)c1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1";"SPPTWHFVYKCNNK-FQEVSTJZSA-N"
"CHEMBL551466";"ACLIDINIUM BROMIDE";"14115700|ACLIDINIUM BROMIDE|EKLIRA|GENUAIR|LAS 34273|LAS 34273 MICRONIZED|LAS W-330|LAS-34273|LAS-34273 MICRONIZED|LAS-W-330|TUDORZA PRESSAIR";"Small molecule";"4.0";"564.57";"17";"43";"4.67";"55.76";"6";"1";"0";"9";"N";"0.27";"10.35";"None";"0.45";"0.46";"3";"MOL";"0";"33";"5";"1";"0";"484.1611";"-0.04";"NEUTRAL";"C26H30BrNO4S2";"O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1.[Br-]";"XLAKJQPTOJHYDR-QTQXQZBYSA-M"
"CHEMBL2107771";"RALFINAMIDE";"FCE-26742A|NW-1029|PNU-0154339E|Priralfinamide|RALFINAMIDE";"Small molecule";"3.0";"302.35";"4";"8";"2.37";"64.35";"3";"2";"0";"7";"N";"0.83";"None";"7.93";"2.48";"1.84";"2";"MOL";"0";"22";"4";"3";"0";"302.1431";"-1.40";"NEUTRAL";"C17H19FN2O2";"C[C@H](NCc1ccc(OCc2ccccc2F)cc1)C(N)=O";"BHJIBOFHEFDSAU-LBPRGKRZSA-N"
"CHEMBL1208642";"THIOSULFURIC ACID";"THIOSULFATE|Thiosulfate";"Small molecule";"4.0";"114.15";"";"";"-0.32";"57.53";"2";"2";"0";"0";"Y";"0.45";"2.70";"None";"0.05";"-2.38";"0";"MOL";"0";"5";"3";"2";"0";"113.9445";"-0.15";"ACID";"H2O3S2";"O=S(O)(O)=S";"DHCDFWKWKRSZHF-UHFFFAOYSA-N"
"CHEMBL3707218";"FUNAPIDE";"FUNAPIDE|TV-45070|XEN-401-S|XEN-402|XEN402|XPF-002";"Small molecule";"2.0";"429.35";"12";"43";"4.25";"61.14";"5";"0";"0";"2";"N";"0.61";"None";"None";"3.45";"3.45";"3";"MOL";"0";"31";"6";"0";"0";"429.0824";"-0.12";"NEUTRAL";"C22H14F3NO5";"O=C1N(Cc2ccc(C(F)(F)F)o2)c2ccccc2[C@]12COc1cc3c(cc12)OCO3";"NEBUOXBYNAHKFV-NRFANRHFSA-N"
"CHEMBL3348923";"TOVORAFENIB";"BIIB-024|BIIB024|DAY-101|DAY101|MLN-2480|TAK 580|TAK-580|TOVORAFENIB";"Small molecule";"2.0";"506.30";"296";"304";"3.98";"135.78";"8";"3";"1";"5";"N";"0.48";"12.25";"2.21";"2.99";"2.99";"3";"MOL";"0";"32";"9";"4";"1";"505.0102";"-1.44";"NEUTRAL";"C17H12Cl2F3N7O2S";"C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1";"VWMJHAFYPMOMGF-ZCFIWIBFSA-N"
"CHEMBL4279047";"VORASIDENIB";"AG-881|VORASIDENIB";"Small molecule";"3.0";"414.74";"6";"20";"4.31";"75.62";"6";"2";"0";"5";"N";"0.56";"9.90";"5.04";"5.25";"5.24";"2";"MOL";"0";"27";"6";"2";"0";"414.0794";"-0.76";"NEUTRAL";"C14H13ClF6N6";"C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(-c2cccc(Cl)n2)n1)C(F)(F)F";"QCZAWDGAVJMPTA-RNFRBKRXSA-N"
"CHEMBL2105728";"CRENOLANIB";"ARO 002|ARO-002|CP 868596|CP-868,596|CP-868596|CRENOLANIB|Crenolanib";"Small molecule";"3.0";"443.55";"314";"1301";"3.92";"78.43";"7";"1";"0";"5";"N";"0.50";"None";"10.03";"3.28";"0.79";"4";"MOL";"0";"33";"7";"2";"0";"443.2321";"-0.99";"BASE";"C26H29N5O2";"CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1";"DYNHJHQFHQTFTP-UHFFFAOYSA-N"
"CHEMBL1201308";"IOFETAMINE";"Iofetamine";"Small molecule";"4.0";"303.19";"5";"7";"3.22";"12.03";"1";"1";"0";"4";"N";"0.84";"None";"10.35";"3.94";"1.17";"1";"MOL";"0";"14";"1";"1";"0";"303.0484";"-1.03";"BASE";"C12H18IN";"CC(C)NC(C)Cc1ccc(I)cc1";"ISEHJSHTIVKELA-UHFFFAOYSA-N"
"CHEMBL1230227";"SABARUBICIN";"SABARUBICIN";"Small molecule";"2.0";"643.64";"2";"6";"-0.13";"235.53";"14";"7";"3";"6";"N";"0.17";"8.04";"10.06";"0.88";"0.33";"2";"MOL";"0";"46";"14";"8";"3";"643.2265";"1.65";"BASE";"C32H37NO13";"C[C@@H]1O[C@@H](O[C@@H]2[C@H](C)O[C@@H](O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3ccccc3C5=O)C[C@@H]2O)C[C@H](N)[C@@H]1O";"VQHRZZISQVWPLK-UIRGBLDSSA-N"
"CHEMBL1652621";"AFN-1252";"AFN-1252|API 1252|API-1252|DEBIO-1452|DEBIO1452";"Small molecule";"2.0";"375.43";"24";"86";"3.69";"75.44";"4";"1";"0";"4";"N";"0.71";"12.03";"3.57";"3.01";"3.01";"3";"MOL";"0";"28";"6";"1";"0";"375.1583";"-0.37";"NEUTRAL";"C22H21N3O3";"Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)oc2ccccc12";"QXTWSUQCXCWEHF-JXMROGBWSA-N"
"CHEMBL1652";"AMBENONIUM";"AMBENONIUM|AMBENONIUM CATION|AMBENONIUM ION|Ambenonium";"Small molecule";"4.0";"537.58";"14";"31";"4.64";"58.20";"2";"2";"1";"14";"N";"0.27";"11.48";"None";"-3.63";"-3.63";"2";"MOL";"0";"36";"6";"2";"1";"536.2674";"-0.50";"NEUTRAL";"C28H42Cl2N4O2+2";"CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl";"OMHBPUNFVFNHJK-UHFFFAOYSA-P"
"CHEMBL2146086";"CRENOLANIB BESYLATE";"596-26|ARO-002-26|CP-868|CP-868,596-26|CP-868596-26|CRENOLANIB BESILATE|CRENOLANIB BESYLATE";"Small molecule";"2.0";"601.73";"";"";"3.92";"78.43";"7";"1";"0";"5";"N";"0.50";"None";"10.03";"3.28";"0.79";"4";"MOL";"0";"33";"7";"2";"0";"443.2321";"-0.99";"BASE";"C32H35N5O5S";"CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1.O=S(=O)(O)c1ccccc1";"ARQUTWAXTHJROR-UHFFFAOYSA-N"
"CHEMBL1276138";"FARAMPATOR";"CX 691|CX-691|CX691|FARAMPATOR|Farampator|ORG 24448|ORG-24448|SCH-900460";"Small molecule";"2.0";"231.25";"2";"3";"1.85";"59.23";"4";"0";"0";"1";"N";"0.75";"None";"None";"1.47";"1.47";"2";"MOL";"0";"17";"5";"0";"0";"231.1008";"-1.88";"NEUTRAL";"C12H13N3O2";"O=C(c1ccc2nonc2c1)N1CCCCC1";"XFVRBYKKGGDPAJ-UHFFFAOYSA-N"
"CHEMBL10188";"TALNETANT";"SB-2234|SB-223412|TALNETANT|Talnetant";"Small molecule";"2.0";"382.46";"35";"121";"5.49";"62.22";"3";"2";"1";"5";"N";"0.48";"8.03";"2.73";"6.25";"6.16";"4";"MOL";"0";"29";"4";"2";"1";"382.1681";"-0.68";"NEUTRAL";"C25H22N2O2";"CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1";"BIAVGWDGIJKWRM-FQEVSTJZSA-N"
"CHEMBL3622533";"FIMEPINOSTAT";"CUDC 907|CUDC-907|CUDC907|FIMEPINOSTAT";"Small molecule";"2.0";"508.56";"54";"152";"2.14";"138.72";"12";"2";"2";"7";"N";"0.28";"8.72";"3.76";"2.78";"2.76";"4";"MOL";"0";"36";"12";"2";"2";"508.1641";"-1.86";"NEUTRAL";"C23H24N8O4S";"COc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cn1";"JOWXJLIFIIOYMS-UHFFFAOYSA-N"
"CHEMBL3673452";"GZ-389988";"GZ-389988|GZ389988";"Small molecule";"2.0";"470.53";"4";"4";"4.06";"102.24";"9";"1";"0";"8";"N";"0.36";"None";"4.11";"3.54";"3.54";"5";"MOL";"0";"35";"9";"2";"0";"470.2066";"-1.32";"NEUTRAL";"C26H26N6O3";"COc1ccc(COc2ccc(Cn3c(N)nc4cc(-c5cnn(C)c5)cnc43)cc2OC)cc1";"HVRWZFQFSQUILC-UHFFFAOYSA-N"
"CHEMBL2095211";"LORCASERIN HYDROCHLORIDE";"APD-356|APD356|BELVIQ|BELVIQ XR|LORCASERIN HCL|LORCASERIN HYDROCHLORIDE|LORQESS";"Small molecule";"4.0";"232.15";"";"";"2.59";"12.03";"1";"1";"0";"0";"Y";"0.67";"None";"10.12";"2.83";"0.22";"1";"MOL";"0";"13";"1";"1";"0";"195.0815";"-0.33";"BASE";"C11H15Cl2N";"C[C@H]1CNCCc2ccc(Cl)cc21.Cl";"ITIHHRMYZPNGRC-QRPNPIFTSA-N"
"CHEMBL4130229";"VODOBATINIB";"K-0706|K0706|SCO-088|VODOBATINIB";"Small molecule";"2.0";"453.93";"4";"9";"4.98";"71.09";"3";"2";"0";"2";"N";"0.33";"8.82";"2.29";"6.00";"5.98";"4";"MOL";"0";"33";"5";"2";"0";"453.1244";"-1.39";"NEUTRAL";"C27H20ClN3O2";"Cc1ccc(C(=O)NNC(=O)c2c(C)cccc2Cl)cc1C#Cc1cnc2ccccc2c1";"ZQOBVMHBVWNVBG-UHFFFAOYSA-N"
"CHEMBL550755";"FORODESINE HYDROCHLORIDE";"BCX-1777|FORODESINE HCL|FORODESINE HYDROCHLORIDE";"Small molecule";"2.0";"302.72";"3";"6";"-2.02";"134.26";"6";"6";"1";"2";"N";"0.37";"10.03";"7.94";"-2.72";"-3.37";"2";"MOL";"0";"19";"8";"6";"1";"266.1015";"1.06";"NEUTRAL";"C11H15ClN4O4";"Cl.O=c1[nH]cnc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12";"WEIAMZKHBCLFOG-QPAIBFMUSA-N"
"CHEMBL1720";"PALONOSETRON HYDROCHLORIDE";"Aloxi|PALONOCETRON HYDROCHLORIDE|PALONOSETRON (AS HYDROCHLORIDE)|PALONOSETRON HCL|PALONOSETRON HYDROCHLORIDE|RS-25259-197";"Small molecule";"4.0";"332.88";"15";"51";"2.66";"23.55";"2";"0";"0";"1";"Y";"0.80";"None";"7.97";"2.55";"1.87";"1";"MOL";"0";"22";"3";"0";"0";"296.1889";"0.12";"NEUTRAL";"C19H25ClN2O";"Cl.O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2";"OLDRWYVIKMSFFB-SSPJITILSA-N"
"CHEMBL3989861";"DESVENLAFAXINE FUMARATE";"DESVENLAFAXINE FUMARATE|DESVENLAFAXINE FUMARATE ANHYDROUS|O-DESMETHYLVENLAFAXINE FUMARATE";"Small molecule";"4.0";"397.47";"";"";"2.73";"43.70";"3";"2";"0";"4";"N";"0.88";"10.11";"8.87";"2.29";"1.07";"1";"MOL";"0";"19";"3";"2";"0";"263.1885";"0.44";"BASE";"C20H31NO7";"CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1.O.O=C(O)/C=C/C(=O)O";"YETWCSLOYUZBLK-JITBQSAISA-N"
"CHEMBL1187833";"UMECLIDINIUM";"GSK-573719|GSK573719|UMECLIDINIUM|UMECLIDINIUM CATION|UMECLIDINIUM ION";"Small molecule";"4.0";"428.60";"";"";"5.14";"29.46";"2";"1";"1";"8";"N";"0.40";"13.04";"None";"0.68";"0.68";"3";"MOL";"0";"32";"3";"1";"1";"428.2584";"-0.04";"NEUTRAL";"C29H34NO2+";"OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2";"FVTWTVQXNAJTQP-UHFFFAOYSA-N"
"CHEMBL1433361";"OTILONIUM";"OCTYLONIUM|OTILONIUM CATION|OTILONIUM ION";"Small molecule";"3.0";"483.67";"8";"9";"6.32";"64.63";"4";"1";"1";"16";"N";"0.17";"None";"None";"2.58";"2.58";"2";"MOL";"0";"35";"6";"1";"1";"483.3217";"-0.62";"NEUTRAL";"C29H43N2O4+";"CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1";"NQHNLNLJPDMBFN-UHFFFAOYSA-O"
"CHEMBL4802239";"MOBOCERTINIB SUCCINATE";"Exkivity|MOBOCERTINIB SUCCINATE";"Small molecule";"4.0";"703.80";"";"";"5.08";"113.85";"10";"2";"2";"12";"N";"0.17";"12.78";"8.87";"5.26";"3.79";"4";"MOL";"0";"43";"11";"2";"3";"585.3064";"-1.05";"BASE";"C36H45N7O8";"C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.O=C(O)CCC(=O)O";"YXYAEUMTJQGKHS-UHFFFAOYSA-N"
"CHEMBL363392";"MARALIXIBAT";"LOPIXIBAT|LUM-001 CATION|LUM001 CATION|MARALIXIBAT|MARALIXIBAT CATION";"Small molecule";"4.0";"674.97";"2";"5";"6.62";"70.08";"6";"1";"2";"13";"N";"0.21";"None";"5.68";"2.70";"2.69";"3";"MOL";"0";"48";"7";"1";"2";"674.3986";"-0.25";"NEUTRAL";"C40H56N3O4S+";"CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)cc2)[C@H]1O";"STPKWKPURVSAJF-LJEWAXOPSA-N"
"CHEMBL1201065";"THIAMYLAL SODIUM";"NSC-759558|SODIUM THIAMYLAL|Surital|THIAMYLAL SODIUM|THIAMYLAL SODIUM SALT";"Small molecule";"4.0";"276.34";"8";"17";"1.52";"58.20";"3";"2";"0";"5";"N";"0.44";"7.20";"None";"2.92";"2.52";"0";"MOL";"0";"17";"4";"2";"0";"254.1089";"0.30";"NEUTRAL";"C12H17N2NaO2S";"C=CCC1(C(C)CCC)C(=O)[N-]C(=S)NC1=O.[Na+]";"LYZGJWXNOGIVQA-UHFFFAOYSA-M"
"CHEMBL1201760";"BESIFLOXACIN";"BESIFLOXACIN|ISV-403";"Small molecule";"4.0";"393.85";"49";"230";"3.14";"88.56";"5";"2";"0";"3";"N";"0.84";"5.45";"9.67";"0.54";"0.54";"2";"MOL";"0";"27";"6";"3";"0";"393.1255";"-0.57";"ZWITTERION";"C19H21ClFN3O3";"N[C@@H]1CCCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1";"QFFGVLORLPOAEC-SNVBAGLBSA-N"
"CHEMBL2107773";"RITOBEGRON";"KUC-7483|RITOBEGRON|Ritobegron";"Small molecule";"3.0";"373.45";"1";"4";"2.73";"99.02";"5";"4";"0";"9";"N";"0.54";"3.73";"10.01";"0.90";"0.90";"2";"MOL";"0";"27";"6";"4";"0";"373.1889";"-0.06";"ZWITTERION";"C21H27NO5";"Cc1cc(OCC(=O)O)c(C)cc1CCN[C@@H](C)[C@H](O)c1ccc(O)cc1";"VMMYRRFPMAGXNP-BTYIYWSLSA-N"
"CHEMBL2364608";"DORAVIRINE";"DORAVIRINE|MK-1439|MK-1439A|PIFELTRO";"Small molecule";"4.0";"425.75";"12";"60";"2.65";"105.70";"7";"1";"0";"4";"N";"0.69";"9.66";"None";"2.23";"2.23";"3";"MOL";"0";"29";"8";"1";"0";"425.0503";"-1.65";"NEUTRAL";"C17H11ClF3N5O3";"Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O";"ZIAOVIPSKUPPQW-UHFFFAOYSA-N"
"CHEMBL1550";"PHYTONADIONE";"Aquamephyton|KANAVIT|KONAKION MM|KONAKION MM PAED|Konakion|MEPHYTON|NEOKAY|NSC-270681|ORAKAY|PHYLLOQUINONE E-FORM|PHYTOMENADIONE|PHYTONADIONE|Phylloquinone|Phytomenadione|Phytonadione|VITAMIN K1|Vitamin K 1|Vitamin K1";"Small molecule";"4.0";"450.71";"17";"62";"9.16";"34.14";"2";"0";"1";"14";"N";"0.26";"None";"None";"9.70";"9.70";"1";"MOL";"0";"33";"2";"0";"1";"450.3498";"1.27";"NEUTRAL";"C31H46O2";"CC1=C(C/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O";"MBWXNTAXLNYFJB-NKFFZRIASA-N"
"CHEMBL4297605";"ROLUPERIDONE";"FMI|MIN-101 FREE BASE|ROLUPERIDONE";"Small molecule";"3.0";"366.44";"";"";"3.38";"40.62";"3";"0";"0";"5";"N";"0.76";"None";"6.45";"2.88";"2.84";"2";"MOL";"0";"27";"4";"0";"0";"366.1744";"-1.22";"NEUTRAL";"C22H23FN2O2";"O=C(CN1CCC(CN2Cc3ccccc3C2=O)CC1)c1ccc(F)cc1";"RNRYULFRLCBRQS-UHFFFAOYSA-N"
"CHEMBL1200945";"PENTETATE CALCIUM TRISODIUM";"CALCIUM TRISODIUM DTPA|CALCIUM TRISODIUM PENTETATE|NSC-34249|PENTETATE CALCIUM TRISODIUM";"Small molecule";"4.0";"497.36";"1";"14";"-2.68";"196.22";"8";"5";"0";"16";"N";"0.18";"0.54";"10.62";"-6.27";"-17.92";"0";"MOL";"0";"27";"13";"5";"1";"393.1383";"-0.31";"ZWITTERION";"C14H18CaN3Na3O10";"O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].[Ca+2].[Na+].[Na+].[Na+]";"AYFCVLSUPGCQKD-UHFFFAOYSA-I"
"CHEMBL3989910";"CAVOSONSTAT";"CAVOSONSTAT|N-91115|N91115";"Small molecule";"2.0";"299.71";"";"";"3.96";"70.42";"3";"2";"0";"2";"N";"0.75";"3.86";"2.80";"3.83";"0.86";"3";"MOL";"0";"21";"4";"2";"0";"299.0349";"-0.58";"ACID";"C16H10ClNO3";"O=C(O)c1ccc(-c2ccc3cc(O)ccc3n2)c(Cl)c1";"BXSZILNGNMDGSL-UHFFFAOYSA-N"
"CHEMBL1697851";"THIOPROPAZATE";"THIOPROPAZATE";"Small molecule";"4.0";"446.02";"2";"3";"4.51";"36.02";"6";"0";"0";"7";"N";"0.58";"None";"7.50";"4.13";"3.78";"2";"MOL";"0";"30";"5";"0";"0";"445.1591";"-1.08";"NEUTRAL";"C23H28ClN3O2S";"CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1";"AIUHRQHVWSUTGJ-UHFFFAOYSA-N"
"CHEMBL1201348";"MENADIOL DIPHOSPHORIC ACID";"";"Small molecule";"4.0";"334.16";"";"";"2.09";"133.52";"4";"4";"0";"4";"N";"0.62";"1.47";"None";"1.56";"-4.68";"2";"MOL";"0";"21";"8";"4";"0";"334.0007";"0.54";"ACID";"C11H12O8P2";"Cc1cc(OP(=O)(O)O)c2ccccc2c1OP(=O)(O)O";"JTNHOVZOOVVGHI-UHFFFAOYSA-N"
"CHEMBL1201116";"HETACILLIN";"BL-P 804|BL-P-804|BLP-804|BRL-804|HETACILLIN|HETACILLIN ACID|Hetacin|Natacillin|Versapen";"Small molecule";"4.0";"389.48";"9";"29";"1.41";"89.95";"5";"2";"0";"3";"N";"0.76";"3.33";"4.79";"0.06";"-1.99";"1";"MOL";"0";"27";"7";"2";"0";"389.1409";"0.47";"ACID";"C19H23N3O4S";"CC1(C)S[C@@H]2[C@H](N3C(=O)[C@@H](c4ccccc4)NC3(C)C)C(=O)N2[C@H]1C(=O)O";"DXVUYOAEDJXBPY-NFFDBFGFSA-N"
"CHEMBL3188993";"QUETIAPINE FUMARATE";"FK-947E|FK947E|ICI 204,636|ICI-204636|QUETIAPINE (AS FUMARATE)|QUETIAPINE FUMARATE|QUETIAPINE HEMIFUMARATE|SEROQUEL XR|Seroquel|UTAPINE|ZD-5077|ZD5077|ZM 204,636|ZM-204636";"Small molecule";"4.0";"883.11";"12";"12";"2.86";"48.30";"6";"1";"0";"5";"N";"0.80";"None";"7.06";"2.81";"2.64";"2";"MOL";"0";"27";"5";"1";"0";"383.1667";"-0.87";"NEUTRAL";"C46H54N6O8S2";"O=C(O)/C=C/C(=O)O.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1";"ZTHJULTYCAQOIJ-WXXKFALUSA-N"
"CHEMBL3707281";"MAGNESIUM LACTATE";"ANHYDROUS MAGNESIUM LACTATE, DL-|DL-LACTIC ACID MAGNESIUM SALT|E-329|INS NO.329|INS-329|MAG-TAB SR|MAGNESIUM DL-LACTATE|MAGNESIUM LACTATE|MAGNESIUM LACTATE ANHYDROUS|MAGNESIUM LACTATE, ANHYDROUS|MAGNESIUM LACTATE, DL-|MAGNESIUM, BIS(LACTATO)-|PROMAGSAN";"Small molecule";"4.0";"202.44";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"202.0328";"None";"None";"C6H10MgO6";"CC(O)C(=O)[O-].CC(O)C(=O)[O-].[Mg+2]";"OVGXLJDWSLQDRT-UHFFFAOYSA-L"
"CHEMBL4594418";"ARM-210";"ARM-210|ARM210|RYCAL DMD|S-48168|S48168";"Small molecule";"2.0";"329.42";"";"";"3.50";"49.77";"4";"1";"0";"4";"N";"0.93";"3.68";"7.70";"0.65";"0.51";"2";"MOL";"0";"23";"4";"1";"0";"329.1086";"-1.02";"ACID";"C18H19NO3S";"COc1ccc2c(c1)CN(Cc1ccc(C(=O)O)cc1)CCS2";"JIGDAUOKKYKRKO-UHFFFAOYSA-N"
"CHEMBL2107834";"RIOCIGUAT";"ADEMPAS|BAY 63-2521|BAY-63-2521|RIOCIGUAT";"Small molecule";"4.0";"422.42";"10";"44";"2.44";"138.07";"9";"2";"0";"4";"N";"0.51";"None";"3.50";"2.69";"2.69";"4";"MOL";"0";"31";"10";"4";"0";"422.1615";"-1.62";"NEUTRAL";"C20H19FN8O2";"COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N";"WXXSNCNJFUAIDG-UHFFFAOYSA-N"
"CHEMBL3989806";"IODIPAMIDE MEGLUMINE";"ADIPIODONE MEGLUMINE|ADIPIODONE MEGLUMINE INJECTION|BILIGRAFIN|BILIPOLINUM|CAVUMBREN|CHOLOGRAF-N-METHYLGLUCAMINE|Cholografin Meglumine|ENDOCISTOBIL|ENDOGRAFIN|ENDOGRAPHIN|INTRABILIX|IODIPAMIDE MEGLUMINE|IODIPAMIDE METHYLGLUCAMINE INJECTION|MEGLUMINE ADIPIODONE|MEGLUMINE IODIPAMIDE|METHYL GLUCAMINE BILIGRAFIN|METHYLGLUCAMINE IODIPAMIDE|TRANSBILIX";"Small molecule";"4.0";"1530.19";"1";"2";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1139.5120";"None";"None";"C34H48I6N4O16";"CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I";"DGIAUNUPXILTJW-VRWDCWMNSA-N"
"CHEMBL4094894";"CIPEPOFOL";"CIPEPOFOL|CIPROFOL|HSK-3486|HSK-3486, (R)-|HSK3486";"Small molecule";"3.0";"204.31";"4";"21";"4.03";"20.23";"1";"1";"0";"3";"N";"0.79";"10.95";"None";"4.43";"4.43";"1";"MOL";"0";"15";"1";"1";"0";"204.1514";"0.55";"NEUTRAL";"C14H20O";"CC(C)c1cccc([C@H](C)C2CC2)c1O";"BMEARIQHWSVDBS-SNVBAGLBSA-N"
"CHEMBL4297427";"SCH-486757";"SCH 486757|SCH-486757|SCH486757";"Small molecule";"2.0";"440.37";"";"";"5.39";"49.25";"4";"1";"1";"4";"N";"0.59";"12.78";"7.45";"4.96";"4.63";"3";"MOL";"0";"30";"4";"1";"1";"439.1218";"-0.43";"NEUTRAL";"C24H23Cl2N3O";"O[C@]1(c2ncccn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl";"MQWMHMZNBGQNMT-XHNJZIHCSA-N"
"CHEMBL82301";"VICRIVIROC";"MK-7690|SCH-351125|SCH-417690 FREE BASE|SCH-D|VICRIVIROC";"Small molecule";"3.0";"533.64";"14";"146";"4.50";"61.80";"6";"0";"1";"6";"N";"0.55";"None";"8.44";"2.80";"1.72";"2";"MOL";"0";"38";"7";"0";"1";"533.2978";"-0.76";"NEUTRAL";"C28H38F3N5O2";"COC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C";"CNPVJJQCETWNEU-CYFREDJKSA-N"
"CHEMBL2103869";"DASOLAMPANEL";"DASOLAMPANEL|Dasolampanel|NGX426";"Small molecule";"2.0";"377.83";"";"";"2.13";"113.02";"6";"3";"0";"4";"N";"0.75";"1.66";"10.55";"-0.27";"-1.82";"2";"MOL";"0";"26";"8";"3";"0";"377.1255";"-0.06";"ZWITTERION";"C17H20ClN5O3";"O=C(O)[C@@H]1C[C@H]2C[C@@H](Oc3cccc(Cl)c3-c3nnn[nH]3)CC[C@H]2CN1";"LAKQPSQCICNZII-NOHGZBONSA-N"
"CHEMBL124363";"CENSAVUDINE";"4'-ED4T|4'-ETHYNYLSTAVUDINE|4'-Ethynyl Stavudine|BMS-986001|CENSAVUDINE|CENSAVUDINE, 4'-ETHYNYL-D4T|FESTINAVIR|OBP-601";"Small molecule";"2.0";"248.24";"8";"42";"-0.71";"84.32";"5";"2";"0";"2";"N";"0.53";"9.95";"None";"-0.08";"-0.08";"1";"MOL";"0";"18";"6";"2";"0";"248.0797";"0.51";"NEUTRAL";"C12H12N2O4";"C#C[C@@]1(CO)C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1";"OSYWBJSVKUFFSU-SKDRFNHKSA-N"
"CHEMBL2179105";"PF-04447943";"PF-04447943";"Small molecule";"2.0";"395.47";"20";"58";"1.50";"101.82";"8";"1";"0";"4";"N";"0.71";"9.15";"6.73";"-0.35";"-0.44";"3";"MOL";"0";"29";"9";"1";"0";"395.2070";"-1.28";"NEUTRAL";"C20H25N7O2";"C[C@@H]1CN(Cc2ncccn2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1";"IWXUVYOOUMLUTQ-CZUORRHYSA-N"
"CHEMBL127071";"POZANICLINE";"A-87089.0|A-870890|ABT-089|POZANICLINE|Pozanicline";"Small molecule";"2.0";"192.26";"14";"30";"1.52";"34.15";"3";"1";"0";"3";"Y";"0.79";"None";"10.47";"0.83";"-2.03";"1";"MOL";"0";"14";"3";"1";"0";"192.1263";"-0.15";"BASE";"C11H16N2O";"Cc1ncccc1OC[C@@H]1CCCN1";"YRVIKLBSVVNSHF-JTQLQIEISA-N"
"CHEMBL2105695";"TELOTRISTAT ETHYL";"LX 1032|LX 1606|LX-1032|LX-1606|LX1032|LX1606|TELOTRISTAT ETHYL|XERMELO";"Small molecule";"4.0";"574.99";"1";"2";"4.99";"131.17";"9";"2";"1";"9";"N";"0.27";"None";"6.94";"5.54";"5.41";"4";"MOL";"0";"40";"9";"4";"1";"574.1707";"-1.11";"NEUTRAL";"C27H26ClF3N6O3";"CCOC(=O)[C@@H](N)Cc1ccc(-c2cc(O[C@H](c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n2)cc1";"MDSQOJYHHZBZKA-GBXCKJPGSA-N"
"CHEMBL4594438";"LENACAPAVIR";"GS-6207|GS-714207|GS-CA-2|GS-CA1|GS-CA2|GS-HIV|GS6207|LENACAPAVIR";"Small molecule";"4.0";"968.30";"2";"3";"7.66";"157.94";"10";"2";"2";"11";"N";"0.10";"6.69";"1.91";"6.40";"5.56";"5";"MOL";"0";"64";"12";"2";"3";"967.1435";"-0.78";"NEUTRAL";"C39H32ClF10N7O5S2";"CC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(CC(F)(F)F)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1)S(C)(=O)=O";"BRYXUCLEHAUSDY-WEWMWRJBSA-N"
"CHEMBL3421729";"MEVIDALEN";"LY-3154207|LY3154207|MEVIDALEN";"Small molecule";"2.0";"450.41";"14";"82";"4.75";"60.77";"3";"2";"0";"6";"N";"0.67";"None";"None";"4.67";"4.67";"2";"MOL";"0";"30";"4";"2";"0";"449.1524";"0.19";"NEUTRAL";"C24H29Cl2NO3";"C[C@H]1c2cccc(CCC(C)(C)O)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl";"XHCSBQBBGNQINS-DOTOQJQBSA-N"
"CHEMBL315838";"ENCAINIDE";"ENCAINIDE";"Small molecule";"4.0";"352.48";"10";"81";"4.36";"41.57";"3";"1";"0";"6";"N";"0.84";"None";"9.48";"4.49";"2.42";"2";"MOL";"0";"26";"4";"1";"0";"352.2151";"-0.84";"BASE";"C22H28N2O2";"COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1";"PJWPNDMDCLXCOM-UHFFFAOYSA-N"
"CHEMBL4594437";"CENTHAQUINE";"CENTHAQUINE|COMPOUND-7173|PMZ-2010|PMZ2010";"Small molecule";"3.0";"331.46";"";"";"3.91";"19.37";"3";"0";"0";"4";"N";"0.72";"None";"8.15";"4.64";"3.82";"3";"MOL";"0";"25";"3";"0";"0";"331.2048";"-1.41";"NEUTRAL";"C22H25N3";"Cc1cccc(N2CCN(CCc3ccc4ccccc4n3)CC2)c1";"UJNWGFBJUHIJKK-UHFFFAOYSA-N"
"CHEMBL2110857";"LAVOLTIDINE";"AH-23844 FREE BASE|LAVOLTIDINE";"Small molecule";"2.0";"359.47";"1";"2";"2.17";"75.44";"7";"2";"0";"9";"N";"0.67";"13.45";"8.74";"2.03";"0.67";"2";"MOL";"0";"26";"7";"2";"0";"359.2321";"-1.35";"BASE";"C19H29N5O2";"Cn1nc(CO)nc1NCCCOc1cccc(CN2CCCCC2)c1";"VTLNPNNUIJHJQB-UHFFFAOYSA-N"
"CHEMBL1200475";"DAUNORUBICIN CITRATE";"DAUNORUBICIN CITRATE|DAUNORUBICIN CITRATE LIPOSOME|DAUNORUBICIN LIPOSOMAL|DAUNOXOME";"Small molecule";"4.0";"719.65";"";"";"1.03";"185.84";"11";"5";"2";"4";"N";"0.31";"8.00";"9.09";"1.34";"0.91";"2";"MOL";"0";"38";"11";"6";"3";"527.1791";"1.75";"BASE";"C33H37NO17";"COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.O=C(O)CC(O)(CC(=O)O)C(=O)O";"VNTHYLVDGVBPOU-QQYBVWGSSA-N"
"CHEMBL505147";"UK-390957";"UK-390,957|UK-390957";"Small molecule";"2.0";"352.48";"6";"13";"2.91";"72.63";"5";"1";"0";"6";"N";"0.81";"10.35";"7.27";"2.65";"2.41";"2";"MOL";"0";"23";"5";"2";"0";"352.0915";"-1.59";"NEUTRAL";"C16H20N2O3S2";"CSc1ccc(Oc2ccc(S(N)(=O)=O)cc2CN(C)C)cc1";"VCNSPGHSQPMCFF-UHFFFAOYSA-N"
"CHEMBL1200342";"PARAMETHASONE ACETATE";"DILLAR|Haldrone|PARAMETHASONE|PARAMETHASONE 21-ACETATE|PARAMETHASONE ACETATE";"Small molecule";"4.0";"434.50";"1";"1";"2.32";"100.90";"6";"2";"0";"3";"N";"0.66";"12.47";"None";"1.74";"1.74";"0";"MOL";"0";"31";"6";"2";"0";"434.2105";"2.05";"NEUTRAL";"C24H31FO6";"CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C";"HYRKAAMZBDSJFJ-LFDBJOOHSA-N"
"CHEMBL3989509";"PENTAZOCINE LACTATE";"PENTAZOCINE LACTATE|TALWIN (LACTATE)|Talwin";"Small molecule";"4.0";"375.51";"";"";"3.88";"23.47";"2";"1";"0";"2";"N";"0.83";"10.42";"9.57";"3.89";"1.99";"1";"MOL";"0";"21";"2";"1";"0";"285.2093";"1.75";"BASE";"C22H33NO4";"CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C.CC(O)C(=O)O";"QNLDTXPVZPRSAM-UHFFFAOYSA-N"
"CHEMBL4297204";"ORNITHINE PHENYLACETATE";"L-OP|L-ORNITHINE, BENZENEACETATE (1:1)|OCR-002|OP|ORNITHINE PHENYLACETATE";"Small molecule";"2.0";"268.31";"";"";"-0.86";"89.34";"3";"3";"0";"4";"N";"0.46";"2.67";"10.29";"-3.66";"-5.42";"0";"MOL";"0";"9";"4";"5";"0";"132.0899";"1.59";"ZWITTERION";"C13H20N2O4";"NCCC[C@H](N)C(=O)O.O=C(O)Cc1ccccc1";"LRSYFEZBIMVWRY-VWMHFEHESA-N"
"CHEMBL1004";"DOXYLAMINE";"DOXYLAMINE|Decapryn|Doxy-Sleep-Aid|Doxylamine|Unisom";"Small molecule";"4.0";"270.38";"11";"13";"2.92";"25.36";"3";"0";"0";"6";"N";"0.81";"None";"8.87";"2.96";"1.48";"2";"MOL";"0";"20";"3";"0";"0";"270.1732";"-0.73";"BASE";"C17H22N2O";"CN(C)CCOC(C)(c1ccccc1)c1ccccn1";"HCFDWZZGGLSKEP-UHFFFAOYSA-N"
"CHEMBL2364637";"TENOFOVIR ALAFENAMIDE FUMARATE";"GS-7340 HEMIFUMARATE|GS-7340-03|TENOFOVIR ALAFENAMIDE FUMARATE|VEMLIDY";"Small molecule";"4.0";"1069.02";"";"";"2.97";"143.48";"10";"2";"0";"11";"N";"0.31";"11.36";"3.74";"1.88";"1.88";"3";"MOL";"0";"33";"11";"3";"1";"476.1937";"-0.42";"NEUTRAL";"C46H62N12O14P2";"CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1.CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1.O=C(O)/C=C/C(=O)O";"SVUJNSGGPUCLQZ-FQQAACOVSA-N"
"CHEMBL4299850";"PHENCYNONATE";".ALPHA.-BENCYNONATINE";"Small molecule";"2.0";"357.49";"";"";"3.34";"49.77";"4";"1";"0";"4";"N";"0.84";"11.54";"9.73";"3.62";"1.44";"1";"MOL";"0";"26";"4";"1";"0";"357.2304";"0.33";"BASE";"C22H31NO3";"CN1CC2CCCC(C1)C2OC(=O)C(O)(c1ccccc1)C1CCCC1";"ROZOEEGFKDFEFP-UHFFFAOYSA-N"
"CHEMBL188952";"PIRPROFEN";"PIRPROFEN|RACEMIC PIRPROFEN|RANGASIL 400|RENGASIL|SEFLENYL|SU 21524|SU-21524";"Small molecule";"4.0";"251.71";"12";"39";"2.90";"40.54";"2";"1";"0";"3";"Y";"0.84";"4.25";"None";"3.22";"0.22";"1";"MOL";"0";"17";"3";"1";"0";"251.0713";"-0.53";"ACID";"C13H14ClNO2";"CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1";"PIDSZXPFGCURGN-UHFFFAOYSA-N"
"CHEMBL3989543";"VINDESINE SULFATE";"Eldisine|FILDESIN|LY-099094|LY099094|NSC-245467|VINDESINE SULFATE|VINDESINE SULFATE SALT|VINDESINE SULPHATE";"Small molecule";"4.0";"852.02";"22";"105";"2.73";"164.82";"10";"5";"1";"6";"N";"0.19";"11.34";"8.68";"2.79";"0.82";"3";"MOL";"0";"55";"12";"6";"3";"753.4101";"1.43";"BASE";"C43H57N5O11S";"CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=S(=O)(O)O";"COFJBSXICYYSKG-OAUVCNBTSA-N"
"CHEMBL1214124";"PERAMPANEL";"E-2007|E2007|ER-155055-90|FYCOMPA|PERAMPANEL";"Small molecule";"4.0";"349.39";"11";"42";"4.44";"58.68";"4";"0";"0";"3";"N";"0.55";"None";"4.01";"4.11";"4.11";"4";"MOL";"0";"27";"4";"0";"0";"349.1215";"-1.26";"NEUTRAL";"C23H15N3O";"N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O";"PRMWGUBFXWROHD-UHFFFAOYSA-N"
"CHEMBL1334860";"DILOXANIDE FUROATE";"DICHLOFURAZOL|DILOXANIDE FUROATE|DILOXANIDI FUROAS|ENTAMIZOLE|FURAMIDE|FURENTOMIN|HISTOMIBAL|NSC-759146";"Small molecule";"4.0";"328.15";"22";"31";"3.27";"59.75";"4";"0";"0";"4";"N";"0.49";"13.09";"None";"3.08";"3.08";"2";"MOL";"0";"21";"5";"0";"0";"327.0065";"-1.13";"NEUTRAL";"C14H11Cl2NO4";"CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2ccco2)cc1";"BDYYDXJSHYEDGB-UHFFFAOYSA-N"
"CHEMBL3301608";"LANOPEPDEN";"GSK-1322322|GSK-1322322B|GSK-322|GSK1322322|GSK1322322B|LANOPEPDEN";"Small molecule";"2.0";"479.56";"10";"42";"0.93";"123.16";"9";"3";"0";"9";"N";"0.27";"8.39";"7.08";"1.64";"1.62";"1";"MOL";"0";"34";"11";"3";"1";"479.2656";"-1.09";"NEUTRAL";"C22H34FN7O4";"Cc1nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c(F)c(N2CCN3CCOC[C@@H]3C2)n1";"SWHNZGMQMGFQGW-MSOLQXFVSA-N"
"CHEMBL4297462";"CFI-400945";"CFI 400945|CFI-400945|CFI-400945 FUMARATE";"Small molecule";"2.0";"650.73";"";"";"5.73";"79.48";"5";"2";"2";"6";"N";"0.33";"13.45";"7.55";"5.42";"5.04";"4";"MOL";"0";"40";"7";"2";"2";"534.2631";"-0.14";"NEUTRAL";"C37H38N4O7";"COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5C[C@@H](C)O[C@@H](C)C5)cc4)n[nH]c3c1)C(=O)N2.O=C(O)/C=C/C(=O)O";"AQCDFVLWUWJREO-WQVJSASDSA-N"
"CHEMBL4297660";"SODIUM GLYCIDIDAZOLE";"SODIUM GLYCIDIDAZOLE";"Small molecule";"2.0";"519.40";"";"";"-0.31";"215.06";"14";"1";"1";"14";"N";"0.20";"3.95";"3.39";"-1.86";"-4.36";"2";"MOL";"0";"35";"17";"1";"1";"497.1506";"-0.96";"ACID";"C18H22N7NaO10";"Cc1ncc([N+](=O)[O-])n1CCOC(=O)CN(CC(=O)[O-])CC(=O)OCCn1c([N+](=O)[O-])cnc1C.[Na+]";"FWYUJENICVGSJH-UHFFFAOYSA-M"
"CHEMBL4804173";"FLORQUINITAU";"FLORQUINITAU|MK-6240";"Small molecule";"3.0";"278.29";"";"";"3.30";"56.73";"4";"1";"0";"1";"N";"0.54";"None";"5.32";"2.42";"2.41";"4";"MOL";"0";"21";"4";"2";"0";"278.0968";"-1.30";"NEUTRAL";"C16H11FN4";"Nc1c(F)ccc2cnc(-n3ccc4ccncc43)cc12";"KAXAUWZJVWGFDO-UHFFFAOYSA-N"
"CHEMBL3039514";"ELBASVIR";"ELBASVIR|MK-8742";"Small molecule";"4.0";"882.03";"10";"70";"8.12";"188.80";"10";"4";"2";"11";"N";"0.10";"12.42";"5.39";"7.07";"7.07";"6";"MOL";"0";"65";"16";"4";"3";"881.4224";"-0.39";"NEUTRAL";"C49H55N9O7";"COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4c[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)n4)ccc32)c[nH]1)C(C)C";"BVAZQCUMNICBAQ-PZHYSIFUSA-N"
"CHEMBL17423";"VESNARINONE";"ARKIN Z|Arkin|OPC-8212|VESNARINONE";"Small molecule";"2.0";"395.46";"14";"53";"2.55";"71.11";"5";"1";"0";"4";"N";"0.86";"None";"2.94";"2.24";"2.24";"2";"MOL";"0";"29";"7";"1";"0";"395.1845";"-1.16";"NEUTRAL";"C22H25N3O4";"COc1ccc(C(=O)N2CCN(c3ccc4c(c3)CCC(=O)N4)CC2)cc1OC";"ZVNYJIZDIRKMBF-UHFFFAOYSA-N"
"CHEMBL402001";"MANNOSE-6-PHOSPHATE";"JUVIDEX|MANNOSE 6-PHOSPHATE|Mannose-6-phosphate";"Small molecule";"2.0";"260.13";"";"";"-3.10";"156.91";"7";"6";"1";"3";"N";"0.29";"1.22";"None";"-3.06";"-6.59";"0";"MOL";"0";"16";"9";"6";"1";"260.0297";"2.27";"ACID";"C6H13O9P";"O=P(O)(O)OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O";"NBSCHQHZLSJFNQ-PQMKYFCFSA-N"
"CHEMBL1200402";"AMLODIPINE BESYLATE";"AMLODIPINE (AS BESILATE)|AMLODIPINE BENZENESULFONATE|AMLODIPINE BESILATE|AMLODIPINE BESYLATE|AMLOR|ANTACAL|LODIPRESSIN|MONOPINA|NORLIQVA|NSC-758922|Norvasc|UK-48,340-26|UK-48340-26";"Small molecule";"4.0";"567.06";"15";"38";"2.27";"99.88";"7";"2";"0";"8";"N";"0.50";"None";"9.45";"1.64";"-0.37";"1";"MOL";"0";"28";"7";"3";"0";"408.1452";"-0.78";"BASE";"C26H31ClN2O8S";"CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.O=S(=O)(O)c1ccccc1";"ZPBWCRDSRKPIDG-UHFFFAOYSA-N"
"CHEMBL53";"APOMORPHINE";"6A.BETA.-APORPHINE-10,11-DIOL|APL-130277|APOMORPHINE|APOMORPHINUM|Apomorphine|VR-040|VR040";"Small molecule";"4.0";"267.33";"86";"831";"2.85";"43.70";"3";"2";"0";"0";"Y";"0.72";"9.26";"7.72";"2.88";"2.58";"2";"MOL";"0";"20";"3";"2";"0";"267.1259";"1.45";"NEUTRAL";"C17H17NO2";"CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3";"VMWNQDUVQKEIOC-CYBMUJFWSA-N"
"CHEMBL3989406";"ENALAPRILAT";"ENALAPRIL DIACID DIHYDRATE|ENALAPRIL DIACID DIHYDRATE ANHYDROUS|ENALAPRILAT|ENALAPRILAT DIHYDRATE|MK-422|NSC-760053|VASOTEC I.V.|Vasotec";"Small molecule";"4.0";"384.43";"1";"1";"1.13";"106.94";"4";"3";"0";"8";"N";"0.65";"3.13";"7.83";"-1.05";"-4.01";"1";"MOL";"0";"25";"7";"3";"0";"348.1685";"-0.14";"ACID";"C18H28N2O7";"C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O.O.O";"MZYVOFLIPYDBGD-MLZQUWKJSA-N"
"CHEMBL1255901";"HUPERZINE A";"(-)-HUPERZINE A|(-)-SELAGINE|HUPERZINE A|L-HUPERZINE A|SELAGINE";"Small molecule";"2.0";"242.32";"128";"385";"2.00";"58.88";"2";"2";"0";"0";"Y";"0.68";"11.11";"9.09";"0.62";"-1.07";"1";"MOL";"0";"18";"3";"3";"0";"242.1419";"2.32";"BASE";"C15H18N2O";"C/C=C1\[C@H]2C=C(C)C[C@@]1(N)c1ccc(=O)[nH]c1C2";"ZRJBHWIHUMBLCN-HZRLMBICSA-N"
"CHEMBL1233584";"ISOLEUCINE";"FEMA NO. 4675|ISOLEUCINE|L-ISOLEUCINE|NSC-46708";"Small molecule";"2.0";"131.18";"5";"9";"0.44";"63.32";"2";"2";"0";"3";"N";"0.58";"2.79";"9.59";"-1.51";"-1.51";"0";"MOL";"0";"9";"3";"3";"0";"131.0946";"0.90";"ZWITTERION";"C6H13NO2";"CC[C@H](C)[C@H](N)C(=O)O";"AGPKZVBTJJNPAG-WHFBIAKZSA-N"
"CHEMBL1201149";"NALTREXONE HYDROCHLORIDE";"ADEPEND|Depade|EN-1639A|EN-1639A (AS HYDROCHLORIDE)|NALOREX|NALTREXONE HCL|NALTREXONE HYDROCHLORIDE|OPIZONE|Revia|TREXAN";"Small molecule";"4.0";"377.87";"55";"112";"1.53";"70.00";"5";"2";"0";"2";"N";"0.85";"10.11";"8.88";"1.36";"0.13";"1";"MOL";"0";"25";"5";"2";"0";"341.1627";"1.72";"BASE";"C20H24ClNO4";"Cl.O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5";"RHBRMCOKKKZVRY-ITLPAZOVSA-N"
"CHEMBL2106483";"VILOXAZINE HYDROCHLORIDE";"ICI 58,834|ICI-58834|Qelbree|SPN-812|VILOXAZINE HCL|VILOXAZINE HYDROCHLORIDE|VIVALAN";"Small molecule";"4.0";"273.76";"2";"5";"1.45";"39.72";"4";"1";"0";"5";"N";"0.84";"None";"8.19";"1.49";"0.63";"1";"MOL";"0";"17";"4";"1";"0";"237.1365";"-0.37";"NEUTRAL";"C13H20ClNO3";"CCOc1ccccc1OCC1CNCCO1.Cl";"HJOCKFVCMLCPTP-UHFFFAOYSA-N"
"CHEMBL1064";"SIMVASTATIN";"C10AA01|FLOLIPID|LACERSA|MK-0733|MK-733|NSC-758706|RANZOLONT|SIMVADOR|SIMVASTATIN|SYNVINOLIN|Simvastatin hydroxy acid|ZOCOR HEART-PRO|Zocor";"Small molecule";"4.0";"418.57";"228";"2836";"4.59";"72.83";"5";"1";"0";"6";"N";"0.64";"None";"None";"4.46";"4.46";"0";"MOL";"0";"30";"5";"1";"0";"418.2719";"2.12";"NEUTRAL";"C25H38O5";"CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21";"RYMZZMVNJRMUDD-HGQWONQESA-N"
"CHEMBL482035";"BICYCLOL";"BICYCLOL";"Small molecule";"3.0";"390.34";"7";"31";"2.11";"101.91";"9";"1";"0";"5";"N";"0.77";"None";"None";"1.79";"1.79";"2";"MOL";"0";"28";"9";"1";"0";"390.0951";"0.82";"NEUTRAL";"C19H18O9";"COC(=O)c1cc(OC)c2c(c1-c1c(CO)cc(OC)c3c1OCO3)OCO2";"KXMTXZACPVCDMH-UHFFFAOYSA-N"
"CHEMBL267476";"LINOLEIC ACID";"9,12-LINOLEIC ACID|C18:2 (N-6)|EMERSOL 315|FEMA NO. 3380, LINOLEIC ACID-|LINOLEATE|LINOLEIC ACID|LINOLIC ACID|NSC-281243|OCTADECA-9,12-DIENOIC ACID|POLYLIN 515|RONACARE ASC 3|UNIFAC 6550";"Small molecule";"2.0";"280.45";"65";"229";"5.88";"37.30";"1";"1";"1";"14";"N";"0.32";"4.99";"None";"6.42";"4.04";"0";"MOL";"0";"20";"2";"1";"1";"280.2402";"1.19";"ACID";"C18H32O2";"CCCCC/C=C\C/C=C\CCCCCCCC(=O)O";"OYHQOLUKZRVURQ-HZJYTTRNSA-N"
"CHEMBL1200979";"DEXPANTHENOL";"(+)-PANTHENOL|D-PANTHENOL|D-PANTOTHENYL ALCOHOL|D-Panthenol 50|DEXPANTHENOL|Ilopan|Motilyn|PANTOTHENOL";"Small molecule";"4.0";"205.25";"4";"8";"-1.14";"89.79";"4";"4";"0";"6";"N";"0.41";"12.69";"None";"-1.70";"-1.70";"0";"MOL";"0";"14";"5";"4";"0";"205.1314";"0.54";"NEUTRAL";"C9H19NO4";"CC(C)(CO)[C@@H](O)C(=O)NCCCO";"SNPLKNRPJHDVJA-ZETCQYMHSA-N"
"CHEMBL488025";"EXISULIND";"APTOSYN|EXISULIND|FGN-1|PREVATEC|SULINDAC RELATED COMPOUND B|SULINDAC SULFONE";"Small molecule";"3.0";"372.42";"146";"349";"4.03";"71.44";"3";"1";"0";"4";"N";"0.88";"3.94";"None";"3.03";"-0.16";"2";"MOL";"0";"26";"4";"1";"0";"372.0832";"-0.81";"ACID";"C20H17FO4S";"CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)(=O)=O)cc1";"MVGSNCBCUWPVDA-MFOYZWKCSA-N"
"CHEMBL1201027";"GLYCOPYRROLATE";"AD-237|AHR-504|CHF-5259|CHF5259|CUVPOSA|DARTISLA ODT|GLYCOPYRROLATE|GLYCOPYRROLATE, ERYTHRO-|GLYCOPYRRONE BROMIDE|GLYCOPYRRONIUM (AS BROMIDE)|GLYCOPYRRONIUM BROMIDE|GLYRX-PF|LONHALA MAGNAIR KIT|NODAPTON|NSC-250836|NSC-251251|NSC-251252|NVA-237|NVA237|ORG-NC-45|PT-001|PT001|ROBANUL|ROBINUL FORTE|ROBINUL FTE|Robinul|SEEBRI|SIALANAR|TARODYL|TARODYN";"Small molecule";"4.0";"398.34";"20";"54";"2.46";"46.53";"3";"1";"0";"4";"N";"0.69";"11.53";"None";"-1.41";"-1.41";"1";"MOL";"0";"23";"4";"1";"0";"318.2064";"0.36";"NEUTRAL";"C19H28BrNO3";"C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.[Br-]";"VPNYRYCIDCJBOM-UHFFFAOYSA-M"
"CHEMBL1200916";"THIORIDAZINE HYDROCHLORIDE";"Mellaril|NSC-186060|THIORIDAZINE HCL|THIORIDAZINE HYDROCHLORIDE|THIORIDAZINE HYDROCHLORIDE INTENSOL";"Small molecule";"4.0";"407.05";"54";"134";"5.89";"6.48";"4";"0";"1";"4";"N";"0.62";"None";"8.93";"5.47";"3.93";"2";"MOL";"0";"25";"2";"0";"1";"370.1537";"-1.03";"BASE";"C21H27ClN2S2";"CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2.Cl";"NZFNXWQNBYZDAQ-UHFFFAOYSA-N"
"CHEMBL472";"GLYBURIDE";"CALABREN|CIRARA|DAONIL|DIABETAMIDE 2.5|DIABETAMIDE 5|Diabeta|EUGLUCON|GLIBENCLAMIDE|GLIBENCLAMIDUM|GLIKEN|GLYBENCLAMIDE|GLYBURIDE|GLYBURIDE (MICRONIZED)|Glynase|Glynase PresTab|HB 419|HB-419|LEDERGLIB|LIBANIL|MALIX|Micronase|NSC-759618|SEMI-DAONIL|U-26,45|U-26,452|U-26452";"Small molecule";"4.0";"494.01";"211";"2600";"3.64";"113.60";"5";"3";"0";"8";"N";"0.52";"4.32";"None";"3.79";"2.85";"2";"MOL";"0";"33";"8";"3";"0";"493.1438";"-1.21";"ACID";"C23H28ClN3O5S";"COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1";"ZNNLBTZKUZBEKO-UHFFFAOYSA-N"
"CHEMBL1525";"PERMETHRIN";"ACTIVYL TICK PLUS|Elimite|LYCLEAR|LYTHRIN|NSC-760105|PERMETHRIN";"Small molecule";"4.0";"391.29";"37";"115";"6.11";"35.53";"3";"0";"1";"6";"N";"0.56";"None";"None";"5.70";"5.70";"2";"MOL";"0";"26";"3";"0";"1";"390.0789";"0.05";"NEUTRAL";"C21H20Cl2O3";"CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1";"RLLPVAHGXHCWKJ-UHFFFAOYSA-N"
"CHEMBL71752";"VINPOCETINE";"APOVINCAMINIC ACID ETHYL ESTER|AY-27,255|AY-27255|BRAVINTON|CAVINTON|CERACTIN|ETHYL APOVINCAMIN-22-OATE|NSC-760093|RGH 4405|TCV 3B|ULTRA-VINCA|VINPOCETINE|VINPORAL";"Small molecule";"4.0";"350.46";"52";"131";"4.15";"34.47";"4";"0";"0";"3";"N";"0.78";"None";"6.88";"4.07";"3.95";"2";"MOL";"0";"26";"4";"0";"0";"350.1994";"0.65";"NEUTRAL";"C22H26N2O2";"CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32";"DDNCQMVWWZOMLN-IRLDBZIGSA-N"
"CHEMBL1637";"GEMCITABINE HYDROCHLORIDE";"GEMCITABINE (AS HYDROCHLORIDE)|GEMCITABINE HCL|GEMCITABINE HYDROCHLORIDE|Gemzar|INFUGEM|LY-188011|LY-188011 HYDROCHLORIDE|LY188011 HYDROCHLORIDE";"Small molecule";"4.0";"299.66";"20";"57";"-1.29";"110.60";"7";"3";"0";"2";"N";"0.61";"11.52";"None";"-1.47";"-1.47";"1";"MOL";"0";"18";"7";"4";"0";"263.0718";"1.30";"NEUTRAL";"C9H12ClF2N3O4";"Cl.Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1";"OKKDEIYWILRZIA-OSZBKLCCSA-N"
"CHEMBL1200494";"GUANFACINE HYDROCHLORIDE";"AKFEN|BS 100-141|BS-100-141|ESTULIC|GUAFACINE HYDROCHLORIDE|GUANFACINE HCL|GUANFACINE HYDROCHLORIDE|INTUNIV|SPD503|Tenex";"Small molecule";"4.0";"282.56";"46";"1026";"1.55";"78.97";"2";"3";"0";"2";"N";"0.55";"11.64";"8.65";"1.74";"0.49";"1";"MOL";"0";"15";"4";"4";"0";"245.0123";"-1.12";"BASE";"C9H10Cl3N3O";"Cl.N=C(N)NC(=O)Cc1c(Cl)cccc1Cl";"DGFYECXYGUIODH-UHFFFAOYSA-N"
"CHEMBL419";"MAFENIDE";"4-HOMOSULFANILAMIDE|D06BA03|MAFENIDE|Mafenide|NSC-34632|Sulfamylon";"Small molecule";"4.0";"186.24";"54";"268";"-0.21";"86.18";"3";"2";"0";"2";"N";"0.67";"10.25";"9.04";"-0.52";"-1.96";"1";"MOL";"0";"12";"4";"4";"0";"186.0463";"-1.14";"BASE";"C7H10N2O2S";"NCc1ccc(S(N)(=O)=O)cc1";"TYMRLRRVMHJFTF-UHFFFAOYSA-N"
"CHEMBL591665";"SODIUM ASCORBATE";"ASCORBIC ACID SODIUM SALT|Ascorbin|Cevalin|E-301|E301|INS NO.301|INS-301|SODIUM ASCORBATE|Sodium Ascorbate";"Small molecule";"4.0";"198.11";"5";"7";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"198.0140";"None";"None";"C6H7NaO6";"O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O.[Na+]";"PPASLZSBLFJQEF-RXSVEWSESA-M"
"CHEMBL1909282";"FENCLOZIC ACID";"FENCLOZIC ACID|I.C.I. 54,450|ICI-54450";"Small molecule";"4.0";"253.71";"9";"17";"3.09";"50.19";"3";"1";"0";"3";"N";"0.91";"4.25";"2.01";"3.28";"0.28";"2";"MOL";"0";"16";"3";"1";"0";"252.9964";"-1.98";"ACID";"C11H8ClNO2S";"O=C(O)Cc1csc(-c2ccc(Cl)cc2)n1";"APBSKHYXXKHJFK-UHFFFAOYSA-N"
"CHEMBL1034";"DICLOFENAC SODIUM";"ABITREN|ACOFLAM|ACOFLAM RET|ACOFLAM SR|ARTHRONAC|ARTHROTEC 50|ARTHROTEC 75|BENFOFEN|CLOSTERIL 100|DEALGIC|DEFANAC|DEFANAC RETARD|DEFANAC SR|DEFLAMAT|DELPHINAC|DEXOMON RET|DEXOMON SR|DICLOFENAC DIETHYLAMINE|DICLOFENAC DIETHYLAMINE SALT|DICLOFENAC DIETHYLAMMONIUM|DICLOFENAC DIETHYLAMMONIUM SALT|DICLOFENAC SOD|DICLOFENAC SODIUM|DICLOFENAC SODIUM SALT|DICLOFLEX|DICLOFLEX RET|DICLOFLEX SR|DICLOMAX|DICLOMAX RET|DICLOMAX SR|DICLOPHENAC SODIUM|DICLOPHLOGONT|DICLOREUM|DICLOTARD 100 MR|DICLOTARD 75 MR|DICLOVOL|DICLOVOL RET|DICLOVOL SR|DICLOZIP 25|DICLOZIP 50|DIFENOR XL|DIGENAC XL 100|DURAVOLTEN|DYLOJECT|ECOFENAC|ECONAC|ECONAC SR|ECONAC XL|EFFEKTON|ENSTAR SR|ENSTAR XL|ENZED|FENACTOL|FENACTOL RET|FENACTOL SR|FLAMATAK MR|FLAMRASE|FLAMRASE SR|FLEXOTARD MR|GP 45840|GP-45840|ISCLOFEN|LEXOBENE|LOFENSAID 25|LOFENSAID 50|LOFENSAID RET 100|LOFENSAID RET 75|MASIDEMEN|MISOFEN|MOBIGEL|MOBIGEL PAINEZE|MOTIFENE|NERIODIN|NOVAPIRINA|NSC-756725|PENNSAID|PRIMOFENAC|PROPHENATIN|REWODINA|RHEUMATAC RET 75|RHUMALGAN|RHUMALGAN CR 100|RHUMALGAN CR 75|RHUMALGAN SR|RHUMALGAN XL|SLOFENAC|SODIUM DICLOFENAC|Solaraze|VALDIC 100 RET|VALDIC 75 RET|VALENAC|VOLDAL|VOLRAMAN|VOLSAID RET 100|VOLSAID RET 75|VOLTAREN ARTHRITIS PAIN|VOLTAREN EMULGEL|VOLTAREN RET|VOLTAREN-XR|VOLTARENE|VOLTARENE EMULGEL|VOLTARENE L.P.|VOLTARENE RET|VOLTAROL|VOLTAROL 12 HOUR EMULGEL P|VOLTAROL ACTIVE|VOLTAROL EMULGEL|VOLTAROL EMULGEL P|VOLTAROL GEL PATCH|VOLTAROL OPHTHA|VOLTAROL PAIN-EZE EMULGEL|VOLTAROL RET|VOLTAROL SR|Voltaren|XENID";"Small molecule";"4.0";"318.14";"69";"721";"4.36";"49.33";"2";"2";"0";"4";"N";"0.88";"4.00";"None";"4.26";"1.10";"2";"MOL";"0";"19";"3";"2";"0";"295.0167";"-0.87";"ACID";"C14H10Cl2NNaO2";"O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+]";"KPHWPUGNDIVLNH-UHFFFAOYSA-M"
"CHEMBL1200500";"BECLOMETHASONE DIPROPIONATE";"AEROBEC 100|AEROBEC 50|AEROBEC FTE 250|ASMABEC CLICKHALER|ASMABEC SPACEHALER|BECLAZONE 100|BECLAZONE 100 E-BREATHE|BECLAZONE 200|BECLAZONE 250|BECLAZONE 250 E-BREATHE|BECLAZONE 50|BECLAZONE 50 E-BREATHE|BECLOAQUA 50|BECLOFORTE|BECLOFORTE E-BREATHE|BECLOFORTE INTEGRA|BECLOFORTE-VM|BECLOMET DIPROP|BECLOMET HAYFEVER|BECLOMETASONE|BECLOMETASONE DIPROPIONATE|BECLOMETHASONE|BECLOMETHASONE DIPROPIONATE|BECLOMETHASONE DIPROPIONATE MONOHYDRATE|BECLOMIST|BECLOTAIDE|BECODISKS|BECONASE AQ|BECOTIDE|BECOTIDE 100|BECOTIDE 100 E-BREATHE|BECOTIDE 200|BECOTIDE 50|BECOTIDE 50 E-BREATHE|Beclovent|Beconase|CLENIL MODULITE|CLIPPER|FILAIR 100|FILAIR 50|FILAIR FTE|FOSTAIR|FOSTAIR NEXTHALER|NASOBEC AQ|NASOBEC HAYFEVER|NSC-755901|PROPADERM|PROPADERM FTE|PROPADERM-A|PROPADERM-C|PULVINAL BECLOMET|QNASL|QVAR 100|QVAR 100 E-BREATHE|QVAR 40|QVAR 50|QVAR 50 E-BREATHE|QVAR 80|QVAR REDIHALER|RINO CLENIL|SCH 18020W|SCH 8020W|SCH-18020W|SGX-201|SGX-202|SGX-203|VANCENASE AQ|VANCENASE POCKETHALER|VANCERIL DOUBLE STRENGTH|VENTIDE|VIVABEC|Vancenase|Vanceril|ZONIVENT AQUANASAL";"Small molecule";"4.0";"521.05";"56";"1046";"4.09";"106.97";"7";"1";"1";"6";"N";"0.41";"13.81";"None";"4.43";"4.43";"0";"MOL";"0";"36";"7";"1";"1";"520.2228";"1.71";"NEUTRAL";"C28H37ClO7";"CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C";"KUVIULQEHSCUHY-XYWKZLDCSA-N"
"CHEMBL2165191";"AZD-6482";"AZD 6482|AZD-6482|AZD6482";"Small molecule";"2.0";"408.46";"1045";"1617";"2.71";"96.17";"7";"2";"0";"5";"N";"0.67";"4.67";"1.57";"2.68";"-0.04";"3";"MOL";"0";"30";"8";"2";"0";"408.1798";"-1.37";"ACID";"C22H24N4O4";"Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1";"IRTDIKMSKMREGO-OAHLLOKOSA-N"
"CHEMBL1087";"MEPIVACAINE";"1-METHYL-2',6'-PIPECOLOXYLIDIDE|2',6'-PIPECOLOXYLIDIDE, 1-METHYL-|APF-135|CARBOPLYIN DENTAL|Carbocaine|DL-MEPIVACAINE|MEPISV|MEPIVACAINE|Mepivacaine|Polocaine|Polocaine-Mpf|TEVACAINE";"Small molecule";"4.0";"246.35";"117";"328";"2.73";"32.34";"2";"1";"0";"2";"Y";"0.87";"13.62";"7.25";"3.19";"2.96";"1";"MOL";"0";"18";"3";"1";"0";"246.1732";"-1.02";"NEUTRAL";"C15H22N2O";"Cc1cccc(C)c1NC(=O)C1CCCCN1C";"INWLQCZOYSRPNW-UHFFFAOYSA-N"
"CHEMBL70";"MORPHINE";"ANHYDROUS MORPHINE|Avinza|Depodur|HYDROMORPHONE HYDROCHLORIDE IMPURITY, MORPHINE-|IDS-NM-009|Infumorph|Kadian|MORPHIA|MORPHINE|MORPHINE (ANHYDROUS)|MORPHINE ANHYDROUS|MORPHINE EXTENDED RELEASE|MORPHINE POLISTIREX|MORPHIUM|Morphine|N02AA01|NEPENTHE|OSPALIVINA";"Small molecule";"4.0";"285.34";"93";"1564";"1.20";"52.93";"4";"2";"0";"0";"N";"0.70";"10.26";"9.12";"0.90";"-0.60";"1";"MOL";"0";"21";"4";"2";"0";"285.1365";"2.59";"BASE";"C17H19NO3";"CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5";"BQJCRHHNABKAKU-KBQPJGBKSA-N"
"CHEMBL6466";"COUMARIN";"1,2-BENZOPYRONE|CIS-O-COUMARINIC ACID LACTONE|COUMARIN|COUMARIN (PROHIBITED)|COUMARINIC LACTONE|COUMARINUM|CUMARIN|LODEMA|NCI-C07103|NSC-8774|O-HYDROXYCINNAMIC ACID LACTONE|TONKA BEAN CAMPHOR";"Small molecule";"4.0";"146.14";"245";"2316";"1.79";"30.21";"2";"0";"0";"0";"Y";"0.53";"None";"None";"1.78";"1.78";"2";"MOL";"0";"11";"2";"0";"0";"146.0368";"0.23";"None";"C9H6O2";"O=c1ccc2ccccc2o1";"ZYGHJZDHTFUPRJ-UHFFFAOYSA-N"
"CHEMBL1200601";"NARATRIPTAN HYDROCHLORIDE";"Amerge|GR 85548A|GR-85548A|NARAMIG|NARATRIPTAN|NARATRIPTAN HCL|NARATRIPTAN HYDROCHLORIDE";"Small molecule";"4.0";"371.93";"3";"27";"2.07";"65.20";"3";"2";"0";"5";"N";"0.88";"11.55";"9.18";"1.44";"-0.34";"2";"MOL";"0";"23";"5";"2";"0";"335.1667";"-0.93";"BASE";"C17H26ClN3O2S";"CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1.Cl";"AWEZYKMQFAUBTD-UHFFFAOYSA-N"
"CHEMBL1963681";"AVANAFIL";"AVANAFIL|SPEDRA|STENDRA|TA-1790";"Small molecule";"4.0";"483.96";"6";"57";"2.43";"125.39";"9";"3";"0";"9";"N";"0.42";"13.71";"6.54";"2.78";"2.77";"3";"MOL";"0";"34";"10";"3";"0";"483.1786";"-1.29";"NEUTRAL";"C23H26ClN7O3";"COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NCc2ncccn2)cc1Cl";"WEAJZXNPAWBCOA-INIZCTEOSA-N"
"CHEMBL119423";"TISOPURINE";"EXURACID|NSC-1392|TISOPURINE";"Small molecule";"4.0";"152.18";"4";"21";"0.64";"54.46";"4";"2";"0";"0";"N";"0.43";"7.31";"1.59";"0.43";"0.10";"2";"MOL";"0";"10";"4";"1";"0";"152.0157";"-1.95";"NEUTRAL";"C5H4N4S";"Sc1ncnc2[nH]ncc12";"PYAOPMWCFSVFOT-UHFFFAOYSA-N"
"CHEMBL475954";"SODIUM CHOLATE";"CHOLATE SODIUM|CHOLIC ACID, SODIUM SALT|SODIUM CHOLATE";"Small molecule";"2.0";"444.59";"1";"6";"3.84";"97.99";"4";"4";"0";"4";"N";"0.55";"4.52";"None";"2.86";"0.07";"0";"MOL";"0";"30";"5";"4";"0";"422.3032";"2.54";"ACID";"C25H41NaO5";"C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@@H]1[C@@]3(C)CC[C@@H](O)C[C@H]3C[C@@H](O)[C@@]21C.[Na+]";"IDTKYULNNHHWBS-OQOFIJTASA-M"
"CHEMBL982";"NALMEFENE";"JF-1|JKB-121|NALMEFENE|NALMEFENE HYDROCHLORIDE DIHYDRATE|NALMEFENE HYDROCHLORIDE HYDRATE|NALMETRENE|Nalmefene|ORF 1167|ORF 11676|ORF-1167|ORF-11676|Revex|SELINCRO|SRD-174|SRD174";"Small molecule";"4.0";"339.44";"37";"116";"2.51";"52.93";"4";"2";"0";"2";"N";"0.81";"10.35";"9.57";"1.95";"0.07";"1";"MOL";"0";"25";"4";"2";"0";"339.1834";"1.84";"BASE";"C21H25NO3";"C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5";"WJBLNOPPDWQMCH-MBPVOVBZSA-N"
"CHEMBL1267";"LERIGLITAZONE";"HYDROXYPIOGLITAZONE|LERIGLITAZONE|MIN-102";"Small molecule";"2.0";"372.45";"2";"10";"2.65";"88.52";"6";"2";"0";"7";"N";"0.78";"6.62";"4.83";"2.14";"1.44";"2";"MOL";"0";"26";"6";"2";"0";"372.1144";"-0.25";"NEUTRAL";"C19H20N2O4S";"CC(O)c1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1";"OXVFDZYQLGRLCD-UHFFFAOYSA-N"
"CHEMBL239243";"TAURINE";"AMINOETHYLSULFONIC ACID|ETHANESULFONIC ACID, 2-AMINO-|FEMA NO. 3813|NSC-32428|O-DUE|TAURATE|TAURINE";"Small molecule";"4.0";"125.15";"89";"107";"-1.17";"80.39";"3";"2";"0";"2";"N";"0.46";"-1.49";"9.34";"-2.61";"-2.62";"0";"MOL";"0";"7";"4";"3";"0";"125.0147";"0.61";"ZWITTERION";"C2H7NO3S";"NCCS(=O)(=O)O";"XOAAWQZATWQOTB-UHFFFAOYSA-N"
"CHEMBL506981";"REMINERTANT";"Meclinertant|REMINERTANT|SR-48692|SR48692";"Small molecule";"3.0";"587.08";"38";"157";"5.77";"115.57";"7";"2";"2";"7";"N";"0.28";"3.39";"5.23";"4.02";"2.17";"4";"MOL";"0";"42";"9";"2";"2";"586.1983";"-0.61";"ACID";"C32H31ClN4O5";"COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccnc2cc(Cl)ccc12";"DYLJVOXRWLXDIG-UHFFFAOYSA-N"
"CHEMBL1311";"ISOSORBIDE MONONITRATE";"1,1-DIUREIDISOBUTANE|AHR-4698|ANGEZE 10|ANGEZE 20|ANGEZE 40|ANGEZE SR 40|ANGEZE SR 60|ANGITATE|ASTRODUR MR|BM 22.145|BM 22.145IS 5-MNAHR-4698|BM-22-145|BM-22.145|BM-22145|CARMIL XL|CHEMYDUR 60 XL|CIBRAL 10|CIBRAL 20|CIBRAL 40|CIBRAL XL 60|CORANGIN|DILUTED ISOSORBIDE MONONITRATE|DYNAMIN|DYNAMIN XL 25|DYNAMIN XL 50|ELANTAN 10|ELANTAN 20|ELANTAN 40|ELANTAN LA 25|ELANTAN LA 50|EUMON 40 XL|EUMON 60 XL|IMO LA|IS 5-MN|IS-5-MN|IS-5MN|ISIB 20|ISIB 40|ISIB 50 XL|ISIB 60 XL|ISMO 10|ISMO 20|ISMO 40|ISMO RET|ISO-5-MONONITRATE|ISOBUTYLDIUREA|ISOBUTYLENEDIUREA|ISODUR|ISODUR 25 XL|ISODUR 50 XL|ISOSORBIDE 5-MONONITRATE|ISOSORBIDE 5-NITRATE|ISOSORBIDE DINITRATE ISOSORBIDE-5-MONONITRATE|ISOSORBIDE MONONITRATE|ISOSORBIDE-5-MONONITRATE|ISOTARD 25 XL|ISOTARD 40 XL|ISOTARD 50 XL|ISOTARD 60 XL|ISOTRATE|Imdur|Ismo|KETANODUR|MCR 50|MODISAL 40 XL|MODISAL 60 XL|MODISAL LA 25|MODISAL LA 50|MONIGEN XL 60|MONIT|MONIT LS|MONIT SR|MONIT XL 60|MONO-CEDOCARD 10|MONO-CEDOCARD 20|MONO-CEDOCARD 40|MONOCORD|MONODUR|MONOMAX SR 40|MONOMAX SR 60|MONOMAX XL|MONOMIL XL|MONOSORB XL 60|Monoket|NSC-758619|PERTIL RET|PHASONIT LA 50|RELOSORB XL|SLOMON XL 60|TARDISC XL|TENKOSORB|TRANGINA XL|VASOTRATE 60 SR|XISMOX XL 60|ZEMON 40 XL|ZEMON 60 XL|ZIOTAN XL";"Small molecule";"4.0";"191.14";"22";"121";"-1.28";"91.06";"6";"1";"0";"2";"N";"0.43";"13.34";"None";"-0.71";"-0.71";"0";"MOL";"0";"13";"7";"1";"0";"191.0430";"0.58";"NEUTRAL";"C6H9NO6";"O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O";"YWXYYJSYQOXTPL-SLPGGIOYSA-N"
"CHEMBL100116";"PENTAZOCINE";"DL-PENTAZOCINE|Fortral|NIH-7958|NSC-107430|PENTAZOCINE|PENTAZOCINE CIV|Talwin|WIN 20,228|WIN-20228";"Small molecule";"4.0";"285.43";"4";"11";"3.88";"23.47";"2";"1";"0";"2";"N";"0.83";"10.42";"9.57";"3.89";"1.99";"1";"MOL";"0";"21";"2";"1";"0";"285.2093";"1.75";"BASE";"C19H27NO";"CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C";"VOKSWYLNZZRQPF-UHFFFAOYSA-N"
"CHEMBL2103773";"OTILONIUM BROMIDE";"DORALIN|OCTYLONIUM BROMIDE|OTILONIUM BROMIDE|SP-63|SP63|SPASMOCTYL 40";"Small molecule";"3.0";"563.58";"4";"18";"6.32";"64.63";"4";"1";"1";"16";"N";"0.17";"None";"None";"2.58";"2.58";"2";"MOL";"0";"35";"6";"1";"1";"483.3217";"-0.62";"NEUTRAL";"C29H43BrN2O4";"CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1.[Br-]";"VWZPIJGXYWHBOW-UHFFFAOYSA-N"
"CHEMBL1514715";"ETHAMSYLATE";"DICYNENE|DICYNENE 1000|DICYNONE|DIETHYLAMINE DOBESILATE|E 141|E-141|ETAMSILATE|ETAMSYLATE|ETHAMSYLATE|MD 141|MD-141";"Small molecule";"4.0";"263.31";"13";"18";"0.34";"94.83";"4";"3";"0";"1";"N";"0.44";"-2.78";"None";"1.20";"-1.18";"1";"MOL";"0";"12";"5";"3";"0";"189.9936";"0.27";"ACID";"C10H17NO5S";"CCNCC.O=S(=O)(O)c1cc(O)ccc1O";"HBGOLJKPSFNJSD-UHFFFAOYSA-N"
"CHEMBL48449";"CANTHARIDIN";"CANTARIDINA|CANTHARIDES CAMPHOR|CANTHARIDIN|CANTHARIDINE|CANTHARIDINUM|NSC-61805";"Small molecule";"4.0";"196.20";"204";"467";"0.64";"52.60";"4";"0";"0";"0";"N";"0.42";"None";"None";"1.06";"1.06";"0";"MOL";"0";"14";"4";"0";"0";"196.0736";"1.88";"NEUTRAL";"C10H12O4";"C[C@@]12C(=O)OC(=O)[C@]1(C)[C@H]1CC[C@@H]2O1";"DHZBEENLJMYSHQ-XCVPVQRUSA-N"
"CHEMBL916";"TIROFIBAN";"AGRASTAT|Aggrastat|L-700462|MK-383|TIROFIBAN|Tirofiban";"Small molecule";"4.0";"440.61";"28";"118";"2.95";"104.73";"5";"3";"0";"14";"N";"0.38";"3.17";"10.21";"0.60";"0.60";"1";"MOL";"0";"30";"7";"3";"0";"440.2345";"-0.39";"ZWITTERION";"C22H36N2O5S";"CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O";"COKMIXFXJJXBQG-NRFANRHFSA-N"
"CHEMBL1166";"ARGATROBAN";"ACOVA|ARGATROBAN|ARGATROBAN ANHYDROUS|ARGATROBAN HYDRATE|ARGATROBAN IN DEXTROSE|ARGATROBAN IN SODIUM CHLORIDE|ARGATROBAN MONOHYDRATE|ARGIPIDINE|DK-7419|GN-1600|GN1600|MCI-9038|MD-805";"Small molecule";"4.0";"508.65";"30";"142";"0.91";"177.71";"6";"6";"2";"9";"N";"0.16";"3.39";"11.80";"-0.92";"-0.92";"1";"MOL";"0";"35";"11";"7";"3";"508.2468";"-0.02";"ZWITTERION";"C23H36N6O5S";"CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1";"KXNPVXPOPUZYGB-IOVMHBDKSA-N"
"CHEMBL338802";"SULFAGUANIDINE";"GPPE SUSP FTE|GUANIMYCIN|NSC-14041|SULFAGUANIDINE|SULPHAGUANIDINE";"Small molecule";"4.0";"214.25";"27";"64";"-0.56";"122.06";"4";"4";"0";"2";"N";"0.30";"10.53";"7.72";"-0.52";"-1.01";"1";"MOL";"0";"14";"6";"6";"1";"214.0524";"-0.76";"NEUTRAL";"C7H10N4O2S";"N=C(N)NS(=O)(=O)c1ccc(N)cc1";"BRBKOPJOKNSWSG-UHFFFAOYSA-N"
"CHEMBL4297490";"CM-4307";"CM-4307|DONAFENIB";"Small molecule";"3.0";"467.85";"";"";"5.55";"92.35";"4";"3";"1";"5";"N";"0.46";"11.55";"3.03";"4.34";"4.34";"3";"MOL";"0";"32";"7";"3";"1";"464.0863";"-1.46";"NEUTRAL";"C21H16ClF3N4O3";"[2H]C([2H])([2H])NC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1";"MLDQJTXFUGDVEO-FIBGUPNXSA-N"
"CHEMBL1201013";"OLSALAZINE SODIUM";"ADS|AZODISAL SODIUM|CJ 91B|CJ-91B|DISODIUM AZODISALICYLATE|Dipentum|OLSALAZINE DISODIUM SALT|OLSALAZINE SODIUM|SODIUM AZODISALICYLATE|SODIUM OLSALAZINE";"Small molecule";"4.0";"346.21";"2";"4";"2.91";"139.78";"6";"4";"0";"4";"N";"0.64";"2.93";"None";"4.39";"-2.49";"2";"MOL";"0";"22";"8";"4";"0";"302.0539";"-0.10";"ACID";"C14H8N2Na2O6";"O=C([O-])c1cc(/N=N/c2ccc(O)c(C(=O)[O-])c2)ccc1O.[Na+].[Na+]";"ZJEFYLVGGFISGT-VRZXRVJBSA-L"
"CHEMBL1428";"NIMODIPINE";"ADMON|BAY E 9736|BAY-E-9736|NEMOTAN|NIMODIPINE|NIMODIPINE AP|NSC-758476|NYMALIZE|Nimotop|PERIPLUM";"Small molecule";"4.0";"418.45";"196";"1133";"2.97";"117.00";"8";"1";"0";"8";"N";"0.30";"None";"None";"2.54";"2.54";"1";"MOL";"0";"30";"9";"1";"0";"418.1740";"-1.02";"NEUTRAL";"C21H26N2O7";"COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1";"UIAGMCDKSXEBJQ-UHFFFAOYSA-N"
"CHEMBL112";"ACETAMINOPHEN";"ABDINE|ACETAMINOPHEN|ALVEDON|ANGIERS|APAP|Acephen|Acetaminophen|BIOCETAMOL|CALPOL|CALPOL SIX PLUS|CALPOL SIX PLUS FASTMELTS|CHILD LEMSIP|CUPANOL|DAFALGAN|DISPROL|DISPROL INFANT|DISPROL JNR|DISPROL PAED|DOLIPRANE|Datril|EFFERALGAN|FENNINGS|GALPAMOL|HEDEX|INFADROPS|Infants' Feverall|Injectapap|JUNIOR PARAPAED|MANDANOL|MEDINOL|MEDINOL FOR CHILDREN|MEDINOL OVER 6|MEDINOL UNDER 6|MEDISED PLAIN|MIRADOL|N-ACETYL-P-AMINOPHENOL|NSC-109028|NSC-3991|Neopap|OFIRMEV|P-HYDROXY-ACETANILID|PALDESIC|PANADOL|PANADOL ACTIFAST|PANADOL ACTIFAST SOLB|PANADOL ADVAN|PANADOL JNR|PANADOL OA|PANALEVE|PANALEVE 6 PLUS|PARACETAMOL|PARACETAMOLUM|PARAMIN|PARAPAED JNR|PARAPAED SIX PLUS|PARAVICT|PERFALGAN|PLACIDEX|Paracetamol|Phenaphen|RIMADOL|SALZONE|TIXYMOL|TRAMIL 500|Tylenol|VERMIDON";"Small molecule";"4.0";"151.16";"226";"3079";"1.35";"49.33";"2";"2";"0";"1";"Y";"0.60";"9.46";"None";"0.91";"0.90";"1";"MOL";"0";"11";"3";"2";"0";"151.0633";"-0.64";"NEUTRAL";"C8H9NO2";"CC(=O)Nc1ccc(O)cc1";"RZVAJINKPMORJF-UHFFFAOYSA-N"
"CHEMBL1475";"TRIOXSALEN";"4,5',8-TRIMETHYLPSORALEN|NSC-71047|TMP (PSORALEN)|TRIOXSALEN|TRIOXYSALEN|Trisoralen";"Small molecule";"4.0";"228.25";"183";"381";"3.46";"43.35";"3";"0";"0";"0";"N";"0.55";"None";"None";"2.95";"2.95";"3";"MOL";"0";"17";"3";"0";"0";"228.0786";"0.28";"NEUTRAL";"C14H12O3";"Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1";"FMHHVULEAZTJMA-UHFFFAOYSA-N"
"CHEMBL1319139";"BROMHEXINE HYDROCHLORIDE";"BISOLVON|BROMBENZONIUM|BROMEHEXINE HYDROCHLORIDE|BROMHEXINE HCL|BROMHEXINE HYDROCHLORIDE|NA 274|NA-274|NSC-758383";"Small molecule";"4.0";"412.60";"15";"30";"4.56";"29.26";"2";"1";"0";"3";"N";"0.78";"None";"9.23";"4.42";"2.59";"1";"MOL";"0";"18";"2";"2";"0";"373.9993";"-1.04";"BASE";"C14H21Br2ClN2";"CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1.Cl";"UCDKONUHZNTQPY-UHFFFAOYSA-N"
"CHEMBL1740659";"FURSULTIAMINE";"ALIARON F|ALINAMIN-F|FURSULTIAMIN|FURSULTIAMINE|FURSULTIAMINE HYDROCHLORIDE|JUDOLOR|TTFD";"Small molecule";"4.0";"398.55";"3";"7";"2.50";"101.57";"8";"2";"0";"10";"N";"0.46";"None";"6.26";"-0.47";"-0.50";"1";"MOL";"0";"26";"7";"3";"0";"398.1446";"0.49";"NEUTRAL";"C17H26N4O3S2";"C/C(=C(/CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N";"JTLXCMOFVBXEKD-FOWTUZBSSA-N"
"CHEMBL2312181";"P-276-00";"P 276-00|P-276-00|P-27600";"Small molecule";"2.0";"367.40";"";"";"2.65";"94.14";"6";"3";"0";"3";"N";"0.66";"6.60";"7.42";"1.80";"1.72";"3";"MOL";"0";"27";"6";"3";"0";"367.1420";"1.40";"NEUTRAL";"C21H21NO5";"CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)C1CO";"HRTOUPQLDWWXIX-UHFFFAOYSA-N"
"CHEMBL1189432";"OLOPATADINE";"AL-4943A|OLOPATADINE|OPATANOL";"Small molecule";"4.0";"337.42";"6";"43";"3.59";"49.77";"3";"1";"0";"5";"N";"0.91";"3.78";"9.76";"0.75";"0.75";"2";"MOL";"0";"25";"4";"1";"0";"337.1678";"0.05";"ZWITTERION";"C21H23NO3";"CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21";"JBIMVDZLSHOPLA-LSCVHKIXSA-N"
"CHEMBL4582651";"PRALSETINIB";":PRALSETINIB|BLU-123244|BLU-667|BLU123244|GAVRETO|PRALSETINIB|X-581238|X581238";"Small molecule";"4.0";"533.61";"10";"24";"4.20";"135.53";"9";"3";"1";"8";"N";"0.31";"12.45";"6.54";"3.65";"3.64";"4";"MOL";"0";"39";"11";"3";"2";"533.2663";"-1.35";"NEUTRAL";"C27H32FN9O2";"CO[C@]1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CC[C@H](c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1";"GBLBJPZSROAGMF-RWYJCYHVSA-N"
"CHEMBL2106678";"ETAFEDRINE HYDROCHLORIDE";"(-)-ETHYLEPHEDRINE HYDROCHLORIDE|ETAFEDRIN HYDROCHLORIDE|ETAFEDRINE HCL|ETAFEDRINE HYDROCHLORIDE|ETAFEDRINE HYDROCHLORIDE, (-)-|NETHAPRIN DOSPAN|Nethamine";"Small molecule";"4.0";"229.75";"";"";"2.06";"23.47";"2";"1";"0";"4";"N";"0.79";"13.88";"9.14";"2.06";"0.32";"1";"MOL";"0";"14";"2";"1";"0";"193.1467";"-0.18";"BASE";"C12H20ClNO";"CCN(C)C(C)C(O)c1ccccc1.Cl";"WRONACHIHQGZSD-UHFFFAOYSA-N"
"CHEMBL4297927";"LUMEFANTRINE CO-ARTEMETHER";"COARTEM|CPG-56697|LUMEFANTRINE CO-ARTEMETHER|RIAMET";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2107927";"NUX VOMICA EXTRACT";"MA QIAN ZI SEED|MAQIANZI|NUX VOMICA|NUX VOMICA EXTRACT|POISON-NUT TREE SEED|STRYCHNI SEMEN|STRYCHNINE TREE SEED|STRYCHNOS NUX-VOMICA SEED|STRYCHNOS SPIREANA SEED|VISHAMUSHTI SEED|VISHATINDUKA SEED";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545161";"LY545694";"LY-545694|LY545694";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3989924";"LUTETIUM DOTATATE LU-177";"(177)LU-DOTATATE|177LU-DOTA-TYR3-OCTREOTATE|177LU-DOTATATE|DOTA-OCTREOTATE LUTETIUM LU-177|DOTATATE LUTENIUM LU-177|DOTATATE LUTETIUM LU-177|LUTETIUM (177LU) DOTATATE|LUTETIUM (177LU) OXODOTREOTIDE|LUTETIUM DOTATATE LU-177|LUTETIUM DOTATATE, LU-177|LUTETIUM LU 177 DOTATATE|LUTETIUM LU-177 DOTATATE|LUTETIUM OXODOTREOTIDE LU-177|Lutathera|OXODOTREOTIDE LUTETIUM LU-177|OXODOTREOTIDE LUTETIUM, LU-177";"Unknown";"4.0";"1612.59";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"1609.5356";"None";"None";"C65H90LuN14O19S2";"";""
"CHEMBL2110674";"HYALURONATE";"HYALURONATE|HYALURONIC ACID";"Small molecule";"4.0";"381.33";"";"";"-4.13";"195.24";"10";"7";"1";"5";"N";"0.24";"3.41";"None";"-3.98";"-7.38";"0";"MOL";"0";"26";"12";"7";"2";"381.1271";"1.74";"ACID";"C14H23NO11";"CC(=O)N[C@@H]1C[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1C(=O)O";"WCDDVEOXEIYWFB-VXORFPGASA-N"
"CHEMBL3544974";"ASENAPINE MALEATE";"ASENAPINE (AS MALEATE)|ASENAPINE MALEATE|ORG 5222|ORG-5222|SAPHRIS";"Small molecule";"4.0";"401.85";"3";"4";"4.26";"12.47";"2";"0";"0";"0";"N";"0.72";"None";"7.29";"3.72";"3.47";"2";"MOL";"0";"20";"2";"0";"0";"285.0920";"-0.23";"NEUTRAL";"C21H20ClNO5";"CN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1.O=C(O)/C=C\C(=O)O";"GMDCDXMAFMEDAG-BTJKTKAUSA-N"
"CHEMBL1441";"ETHIONAMIDE";"1314 TH|1314-TH|BAYER 5312|ETHIONAMIDE|ETHIONAMIDUM|NIZOTIN|NSC-255115|TRECATOR-SC|Trecator";"Small molecule";"4.0";"166.25";"57";"1770";"1.28";"38.91";"2";"1";"0";"2";"Y";"0.67";"11.89";"5.00";"1.33";"1.33";"1";"MOL";"0";"11";"2";"2";"0";"166.0565";"-1.28";"NEUTRAL";"C8H10N2S";"CCc1cc(C(N)=S)ccn1";"AEOCXXJPGCBFJA-UHFFFAOYSA-N"
"CHEMBL1200607";"PERFLEXANE";"AF-0150|AF0150|PERFLEXANE|PERFLUOROHEXANE";"Small molecule";"4.0";"338.04";"";"";"4.65";"0.00";"0";"0";"0";"3";"N";"0.66";"None";"None";"4.88";"4.88";"0";"MOL";"0";"20";"0";"0";"0";"337.9776";"-0.36";"None";"C6F14";"FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F";"ZJIJAJXFLBMLCK-UHFFFAOYSA-N"
"CHEMBL3707345";"FLUOROMETHYLCHOLINE (18F)";"FLUOROCHOLINE(18F)|FLUOROMETHYLCHOLINE (18F)";"Small molecule";"3.0";"135.19";"";"";"0.64";"9.23";"1";"0";"0";"4";"N";"0.41";"None";"None";"-3.84";"-3.84";"0";"MOL";"0";"9";"2";"0";"0";"136.1132";"0.49";"NEUTRAL";"C6H15FNO+";"C[N+](C)(C)CCOC[18F]";"TYUACEBEGBGGMO-JZRMKITLSA-N"
"CHEMBL4297776";"LEFITOLIMOD";"LEFITOLIMOD|MGN-1703|TLR9 AGONIST MGN1703";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108465";"GINGER";"AMOMUM ANGUSTIFOLIUM WHOLE|AMOMUM ZINZIBA WHOLE|ARDRAKA WHOLE|B1265|CURCUMA LONGIFOLIA WHOLE|FEMA NO. 2520|FEMA NO. 2521|GAN JIANG WHOLE|GARDEN GINGER WHOLE|GINGER|GINGER WHOLE|JIANG PI WHOLE|JIANG WHOLE|PAO JIANG WHOLE|PHILLIPS|SHENG JIANG WHOLE|SHUNTHI WHOLE|TRAVEL SICKNESS|TRAVELCAPS|WBV181A2I6|ZINGIBER AROMATICUM WHOLE|ZINGIBER CHOLMONDELEYI WHOLE|ZINGIBER MISSIONIS WHOLE|ZINGIBER OFFICINALE|ZINGIBER OFFICINALE EXTRACT|ZINGIBER OFFICINALE RHIZOME|ZINGIBER OFFICINALE RHIZOME POWDER|ZINGIBER OFFICINALE RHIZOME TINCTURE|ZINGIBER OFFICINALE ROOT|ZINGIBER OFFICINALE WHOLE|ZINGIBER SICHUANENSE WHOLE|ZINGIBER ZINGIBER WHOLE";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108558";"SENNA";"AFRIKANSKAYA SENNA LEAF|AFRIKANSKAYA SENNA WHOLE|ALEXANDRIA SENNA|ALEXANDRIAN SENNA LEAF|ALEXANDRIAN SENNA WHOLE|B2056|BHUIKHAKHASA LEAF|BHUIKHAKHASA WHOLE|BOMBAY SENNA LEAF|BOMBAY SENNA WHOLE|CALIFIG|CASSE LEAF|CASSE WHOLE|CASSIA ACUTIFOLIA LEAF|CASSIA ACUTIFOLIA WHOLE|CASSIA ALEXANDRINA LEAF|CASSIA ANGUSTIFOLIA LEAF|CASSIA ANGUSTIFOLIA VAHL|CASSIA LANCEOLATA LEAF|CASSIA SENNA L.|CASSIA SENNA LEAF|ENNAE FOLIUM|FAN XIE YE|FANXIEYE (CASSIA ANGUSTIFOLIA)|HINDISANA LEAF|HINDISANA WHOLE|INDIAN SENNA LEAF|INDIAN SENNA WHOLE|JALELO LEAF|JALELO WHOLE|KASSIYA OSTROLISTNAYA LEAF|KASSIYA OSTROLISTNAYA WHOLE|MANEVAC|NSC-112930|SANA LEAF|SANA WHOLE|SENNA|SENNA ACUTIFOLIA LEAF|SENNA ACUTIFOLIA WHOLE|SENNA ALEXANDRINA|SENNA ALEXANDRINA DRY LEAF|SENNA ALEXANDRINA LEAF|SENNA ALEXANDRINA LEAF DRY EXTRACT|SENNA ALEXANDRINA LEAF EXTRACT|SENNA ALEXANDRINA LEAF POWDER|SENNA ALEXANDRINA WHOLE|SENNA ANGUSTIFOLIA LEAF|SENNA CONCENTRATE|SENNA EXTRACT|SENNA GLYCOSIDES|SENNA LEAF|SENNA LEAF (CASSIA ANGUSTIFOLIA)|SENNA WHOLE|SENNA-I-MAKKI LEAF|SENNA-I-MAKKI WHOLE|SENNAE FOLIUM|SENNAE FOLIUM (SENNA ALEXANDRINA)|SENNAE FOLIUM CONCISUM|SENNOSIDE B|SENNOSIDES SENNOSIDE B|SENOKOT MAX STRGH|STANDARDIZED SENNA CONCENTRATE|SURE-LAX|SVARNAPATRI LEAF|SVARNAPATRI WHOLE|Senokot|TINNEVELLY SENNA|TINNEVELLY SENNA LEAF|TINNEVELLY SENNA WHOLE|TRUE SENNA LEAF|TRUE SENNA WHOLE|X-PREP|XIA YE FAN XIE";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297821";"RSLV-132";"RSLV 132|RSLV-132|RSLV132";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108905";"BCG VACCINE";"BACILLUS CALMETTE-GUERIN ANTIGEN|BACILLUS CALMETTE-GUERIN VACCINE|BCG VACCINE|BCG VACCINE, LIVE|TUBERCULOSIS VACCINE|Tice BCG";"Unknown";"3.0";"";"2";"19";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4594557";"EFTILAGIMOD ALFA";"EFTILAGIMOD ALFA|IMMUFACT|IMP321";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4298118";"PREIMPLANTATION FACTOR";"PIF-1|PREIMPLANTATION FACTOR|SYNTHETIC PREIMPLANTATION FACTOR";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297862";"BOTULINUM TOXIN TYPE A";"AGN-151607|ANT-1401|ANT-1403|BOTULIFT|BOTULINUM A TOXIN|BOTULINUM TOXIN TYPE A|BTX-A|CUNOX|NEURONOX|RTI-150|RTI150";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1070";"NABUMETONE";"BRL 14777|BRL-14777|NABUMETONE|NSC-758623|RELIFEX|Relafen";"Small molecule";"4.0";"228.29";"161";"738";"3.37";"26.30";"2";"0";"0";"4";"N";"0.80";"None";"None";"3.22";"3.22";"2";"MOL";"0";"17";"2";"0";"0";"228.1150";"0.07";"NEUTRAL";"C15H16O2";"COc1ccc2cc(CCC(C)=O)ccc2c1";"BLXXJMDCKKHMKV-UHFFFAOYSA-N"
"CHEMBL2103863";"ABEXINOSTAT";"ABEXINOSTAT|CRA 024781|CRA 24781|CRA-024781|PCI 24781|PCI-24781|PZP-115891|PZP115891|S-78454|S78454";"Small molecule";"3.0";"397.43";"17";"43";"2.42";"104.04";"6";"3";"0";"8";"N";"0.31";"9.26";"8.19";"1.29";"0.66";"3";"MOL";"0";"29";"8";"3";"0";"397.1638";"-0.99";"NEUTRAL";"C21H23N3O5";"CN(C)Cc1c(C(=O)NCCOc2ccc(C(=O)NO)cc2)oc2ccccc12";"MAUCONCHVWBMHK-UHFFFAOYSA-N"
"CHEMBL1716";"CYPROHEPTADINE HYDROCHLORIDE";"CYPROHEPTADINE HCL|CYPROHEPTADINE HYDROCHLORIDE|CYPROHEPTADINE HYDROCHLORIDE HYDRATE|CYPROHEPTADINE HYDROCHLORIDE SESQUIHYDRATE|Cyproheptadine Hydrochloride|Cyproheptadine hydrocloride|NSC-169911|NSC-759282|PERIACTINE|PERITOL|Periactin";"Small molecule";"4.0";"323.87";"29";"68";"4.70";"3.24";"1";"0";"0";"0";"N";"0.58";"None";"8.05";"4.38";"3.65";"2";"MOL";"0";"22";"1";"0";"0";"287.1674";"0.26";"NEUTRAL";"C21H22ClN";"CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1.Cl";"ZPMVNZLARAEGHB-UHFFFAOYSA-N"
"CHEMBL1200961";"BROMPHENIRAMINE MALEATE";"(+)-Brompheniramine Maleate|BROMPHENIRAMINE MALEATE|Brompheniramine fumarate|DIMEGAN|DIMETANE-TEN|DIMOTANE|DIMOTANE L.A.|Dimetane|NSC-758652|PARABROMDYLAMINE MALEATE";"Small molecule";"4.0";"435.32";"24";"50";"3.93";"16.13";"2";"0";"0";"5";"N";"0.83";"None";"9.48";"3.75";"1.68";"2";"MOL";"0";"19";"2";"0";"0";"318.0732";"-1.24";"BASE";"C20H23BrN2O4";"CN(C)CCC(c1ccc(Br)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O";"SRGKFVAASLQVBO-BTJKTKAUSA-N"
"CHEMBL671";"THIOTEPA";"NSC-6396|TEPADINA|THIOTEPA|Thioplex|Thiotepa";"Small molecule";"4.0";"189.22";"122";"248";"0.16";"9.03";"1";"0";"0";"3";"Y";"0.46";"None";"None";"-1.03";"-1.03";"0";"MOL";"0";"11";"3";"0";"0";"189.0490";"-0.06";"NEUTRAL";"C6H12N3PS";"S=P(N1CC1)(N1CC1)N1CC1";"FOCVUCIESVLUNU-UHFFFAOYSA-N"
"CHEMBL3707306";"STRONTIUM RANELATE";"DISTRONTIUM RENELATE|OSSEOR|PROTELOS|RANELIC ACID STRONTIUM SALT|STRONTIUM RANELATE|STRONTIUM RANELATE ANHYDROUS|STRONTIUM RANELATE NONAHYDRATE";"Small molecule";"4.0";"513.49";"8";"29";"-0.08";"176.23";"7";"4";"0";"8";"N";"0.50";"1.63";"None";"0.27";"-13.11";"1";"MOL";"0";"23";"10";"4";"0";"342.0158";"-0.73";"ACID";"C12H6N2O8SSr2";"N#Cc1c(N(CC(=O)[O-])CC(=O)[O-])sc(C(=O)[O-])c1CC(=O)[O-].[Sr+2].[Sr+2]";"XXUZFRDUEGQHOV-UHFFFAOYSA-J"
"CHEMBL720";"BENZYL ALCOHOL";"ALCOHOL BENZYLICUS|ALCOHOL,BENZYL|BENZYL ALCOHOL|Benzyl Alcohol|E-1519|E1519|FEMA NO. 2137|INS NO.1519|INS-1519|NSC-8044|PHENYLCARBINOL|ULESFIA";"Small molecule";"4.0";"108.14";"125";"310";"1.18";"20.23";"1";"1";"0";"1";"Y";"0.57";"None";"None";"1.21";"1.21";"1";"MOL";"0";"8";"1";"1";"0";"108.0575";"0.29";"NEUTRAL";"C7H8O";"OCc1ccccc1";"WVDDGKGOMKODPV-UHFFFAOYSA-N"
"CHEMBL1200802";"TALBUTAL";"Lotusate|TALBUTAL";"Small molecule";"4.0";"224.26";"2";"5";"0.96";"75.27";"3";"2";"0";"4";"N";"0.55";"7.48";"None";"1.59";"1.33";"0";"MOL";"0";"16";"5";"2";"0";"224.1161";"0.60";"NEUTRAL";"C11H16N2O3";"C=CCC1(C(C)CC)C(=O)NC(=O)NC1=O";"BJVVMKUXKQHWJK-UHFFFAOYSA-N"
"CHEMBL3989519";"DOXAPRAM HYDROCHLORIDE";"AHR-619|DOXAPRAM HCL|DOXAPRAM HYDROCHLORIDE|DOXAPRAM HYDROCHLORIDE HYDRATE|DOXAPRAM HYDROCHLORIDE MONOHYDRATE|Dopram|NSC-170958|NSC-760347|STIMULEXIN|Stimulexin";"Small molecule";"4.0";"432.99";"";"";"3.17";"32.78";"3";"0";"0";"6";"N";"0.77";"None";"7.23";"3.23";"3.01";"2";"MOL";"0";"28";"4";"0";"0";"378.2307";"-0.55";"NEUTRAL";"C24H33ClN2O3";"CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O.Cl.O";"ZOMBFZRWMLIDPX-UHFFFAOYSA-N"
"CHEMBL673";"PARGYLINE";"Eutonyl|Eutron|PARGYLINE|Pargyline";"Small molecule";"4.0";"159.23";"48";"236";"1.75";"3.24";"1";"0";"0";"3";"Y";"0.61";"None";"8.05";"2.14";"1.41";"1";"MOL";"0";"12";"1";"0";"0";"159.1048";"-1.41";"NEUTRAL";"C11H13N";"C#CCN(C)Cc1ccccc1";"DPWPWRLQFGFJFI-UHFFFAOYSA-N"
"CHEMBL383824";"ALVESPIMYCIN";"ALVESPIMYCIN|NSC-707545";"Small molecule";"2.0";"616.76";"42";"127";"1.91";"169.52";"10";"4";"1";"7";"N";"0.24";"12.78";"7.41";"1.85";"1.55";"0";"MOL";"0";"44";"12";"5";"2";"616.3472";"2.12";"NEUTRAL";"C32H48N4O8";"CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O";"KUFRQPKVAWMTJO-LMZWQJSESA-N"
"CHEMBL3039597";"GENTAMICIN";"GENTAMICIN|GENTAMYCIN|LYRAMYCIN|OKSITSELANIM|SCH-9724|SEPTIGEN|Uromycine";"Small molecule";"4.0";"1390.73";"277";"6001";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1389.9018";"None";"None";"C60H123N15O21";"CNC(C)[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H](N)C[C@@H]2N)O1.CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C(C)N)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O.CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O";"NPEFREDMMVQEPL-RWPARATISA-N"
"CHEMBL1055";"CHLORTHALIDONE";"CHLORTALIDONE|CHLORTALIDONUM|CHLORTHALIDONE|G-33182|Hygroton|NATRIURAN|NSC-69200|PHTHALAMUDINE|Thalitone";"Small molecule";"4.0";"338.77";"160";"424";"0.92";"109.49";"4";"3";"0";"2";"N";"0.76";"8.76";"None";"1.60";"1.59";"2";"MOL";"0";"22";"6";"4";"0";"338.0128";"-0.64";"NEUTRAL";"C14H11ClN2O4S";"NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl";"JIVPVXMEBJLZRO-UHFFFAOYSA-N"
"CHEMBL2368925";"DOLASETRON";"DOLASETRON";"Small molecule";"4.0";"324.38";"8";"49";"2.52";"62.40";"4";"1";"0";"2";"N";"0.86";"12.18";"5.68";"2.33";"2.32";"2";"MOL";"0";"24";"5";"1";"0";"324.1474";"0.43";"NEUTRAL";"C19H20N2O3";"O=C(O[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12";"UKTAZPQNNNJVKR-KJGYPYNMSA-N"
"CHEMBL2093999";"ISTAROXIME";"(E,Z)-Istaroxime|ISTAROXIME|PST-2744";"Small molecule";"2.0";"360.50";"3";"8";"3.11";"81.75";"5";"1";"0";"3";"N";"0.62";"None";"8.66";"2.64";"1.36";"0";"MOL";"0";"26";"5";"2";"0";"360.2413";"1.81";"BASE";"C21H32N2O3";"C[C@]12CCC(=NOCCN)C[C@@H]1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12";"MPYLDWFDPHRTEG-IFVNMTGRSA-N"
"CHEMBL3707387";"TETRACHLORODECAOXIDE";"ANCLOXIMEX|ANIMEXAN|DAC N-055|DERMAZOON|DESOPUR|IMMUNOKINE|MACROKINE|OXOFERIN|OXOMEXAN|OXOVASIN|OXOVIR|OXOVIRON|TETRACHLORODECAOXIDE|WF-10";"Small molecule";"2.0";"319.82";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"303.8559";"None";"None";"H2Cl4O11-4";"O.O=O.[O-][Cl+][O-].[O-][Cl+][O-].[O-][Cl+][O-].[O-][Cl+][O-]";"VOWOEBADKMXUBU-UHFFFAOYSA-J"
"CHEMBL1200326";"NICARDIPINE HYDROCHLORIDE";"BARIZIN|CARDENE SR|CARDEPINE|Cardene|DACAREL|LECIBRA|LECIBRAL|LESCODIL|LOXEN|NERDIPINA|NICANT|NICAPRESS|NICARDAL|NICARDIPINE HCL|NICARDIPINE HYDROCHLORIDE|NICARPIN|NICODEL|NIMICOR|NSC-757855|PERDIPINA|PERDIPINE|RANVIL|RIDENE|RS-69216|RS-69216-XX-07-0|RS-69216XX07-0|RYCARDEN|RYDENE|VASODIN|VASONASE|YC-93";"Small molecule";"4.0";"515.99";"36";"72";"3.68";"111.01";"8";"1";"0";"9";"N";"0.33";"None";"8.10";"3.56";"2.78";"2";"MOL";"0";"35";"9";"1";"0";"479.2056";"-1.11";"NEUTRAL";"C26H30ClN3O6";"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1.Cl";"AIKVCUNQWYTVTO-UHFFFAOYSA-N"
"CHEMBL2107124";"PROTHIPENDYL HYDROCHLORIDE";"D-206|DOMINAL|PROTHIPENDYL HCL|PROTHIPENDYL HYDROCHLORIDE";"Small molecule";"4.0";"321.88";"";"";"3.64";"19.37";"4";"0";"0";"4";"N";"0.85";"None";"9.20";"3.31";"1.51";"2";"MOL";"0";"20";"3";"0";"0";"285.1300";"-1.51";"BASE";"C16H20ClN3S";"CN(C)CCCN1c2ccccc2Sc2cccnc21.Cl";"CQJSAKJMCVSEGU-UHFFFAOYSA-N"
"CHEMBL1201327";"ACETRIZOIC ACID";"ACETRIZOATE|ACETRIZOIC ACID|Acetrizoic Acid|NSC-758681|UROKONIC ACID";"Small molecule";"4.0";"556.86";"7";"15";"3.16";"66.40";"2";"2";"1";"2";"N";"0.55";"2.33";"None";"3.66";"0.14";"1";"MOL";"0";"16";"4";"2";"1";"556.7482";"-0.18";"ACID";"C9H6I3NO3";"CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I";"GNOGSFBXBWBTIG-UHFFFAOYSA-N"
"CHEMBL1200627";"PROPIOLACTONE";".BETA.-PROPIOLACTONE|BETA-PROPIOLACTONE|Betaprone|NSC-21626|PROPIOLACTONE";"Small molecule";"4.0";"72.06";"6";"7";"-0.07";"26.30";"2";"0";"0";"0";"Y";"0.37";"None";"None";"-0.14";"-0.14";"0";"MOL";"0";"5";"2";"0";"0";"72.0211";"0.96";"NEUTRAL";"C3H4O2";"O=C1CCO1";"VEZXCJBBBCKRPI-UHFFFAOYSA-N"
"CHEMBL431770";"ISTRADEFYLLINE";"ISTRADEFYLLINE|KW-6002|NOURIANZ|NOURIAST";"Small molecule";"4.0";"384.44";"25";"133";"2.12";"80.28";"8";"0";"0";"6";"N";"0.65";"None";"None";"2.42";"2.42";"3";"MOL";"0";"28";"8";"0";"0";"384.1798";"-0.68";"NEUTRAL";"C20H24N4O4";"CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CC)c1=O";"IQVRBWUUXZMOPW-PKNBQFBNSA-N"
"CHEMBL2104979";"PERFLUBUTANE";"AI-700|PERFLUBUTANE|SONAZOID";"Small molecule";"3.0";"238.02";"";"";"3.38";"0.00";"0";"0";"0";"1";"N";"0.61";"None";"None";"3.48";"3.48";"0";"MOL";"0";"14";"0";"0";"0";"237.9840";"-0.50";"None";"C4F10";"FC(F)(F)C(F)(F)C(F)(F)C(F)(F)F";"KAVGMUDTWQVPDF-UHFFFAOYSA-N"
"CHEMBL898";"DIFLUNISAL";"DIFLUNISAL|DOLOBID 500|Dolobid|NSC-756728";"Small molecule";"4.0";"250.20";"185";"920";"3.04";"57.53";"2";"2";"0";"2";"N";"0.86";"2.69";"None";"3.91";"0.41";"2";"MOL";"0";"18";"3";"2";"0";"250.0442";"-0.57";"ACID";"C13H8F2O3";"O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O";"HUPFGZXOMWLGNK-UHFFFAOYSA-N"
"CHEMBL1200862";"METYROSINE";"Demser|L-588357-0|METIROSINE|METYROSINE|MK-781|RACEMETIROSINE, (S)-";"Small molecule";"4.0";"195.22";"120";"328";"0.74";"83.55";"3";"3";"0";"3";"N";"0.66";"2.06";"9.93";"-1.06";"-1.06";"1";"MOL";"0";"14";"4";"4";"0";"195.0895";"0.79";"ZWITTERION";"C10H13NO3";"C[C@](N)(Cc1ccc(O)cc1)C(=O)O";"NHTGHBARYWONDQ-JTQLQIEISA-N"
"CHEMBL2251240";"SCOPOLAMINE HYDROBROMIDE";"HYOSCINE|HYOSCINE HBR|HYOSCINE HYDROBROMIDE|HYOSCINE HYDROBROMIDE TRIHYDRATE|Isopto Hyoscine|JOY-RIDES|KWELLS|KWELLS KIDS|NSC-61806|NSC-757314|SCOPODERM|SCOPODERM TTS|SCOPOLAMINE HBR|SCOPOLAMINE HBR, TRIHYDRATE|SCOPOLAMINE HYDROBROMIDE|SCOPOLAMINE HYDROBROMIDE HYDRATE|SCOPOLAMINE HYDROBROMIDE TRIHYDRATE|SCOPOLAMINUM HYDROBROMIDUM|TRANSCOP|Transderm-Scop";"Small molecule";"4.0";"438.32";"4";"16";"0.92";"62.30";"5";"1";"0";"4";"N";"0.66";"None";"6.95";"0.89";"0.76";"1";"MOL";"0";"22";"5";"1";"0";"303.1471";"1.36";"NEUTRAL";"C17H28BrNO7";"Br.CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.O.O.O";"LACQPOBCQQPVIT-SEYKEWMNSA-N"
"CHEMBL1200379";"APRACLONIDINE HYDROCHLORIDE";"AL-02145|AL02145|APLONIDINE HYDROCHLORIDE|APRACLONIDINE HCL|APRACLONIDINE HYDROCHLORIDE|Iopidine";"Small molecule";"4.0";"281.57";"11";"16";"1.76";"62.44";"2";"3";"0";"1";"N";"0.66";"None";"9.71";"1.21";"-0.16";"1";"MOL";"0";"15";"4";"4";"0";"244.0283";"-0.54";"BASE";"C9H11Cl3N4";"Cl.Nc1cc(Cl)c(N=C2NCCN2)c(Cl)c1";"OTQYGBJVDRBCHC-UHFFFAOYSA-N"
"CHEMBL1237066";"CALCIUM GLUCEPTATE";"CALCIUM GLUCEPTATE|CALCIUM GLUCOHEPTONATE|CALCIUM GLUCOHEPTONATE (1:2)|CALCIUM GLUCOHEPTONE|NSC-755885";"Small molecule";"4.0";"490.42";"2";"4";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"490.0847";"None";"None";"C14H26CaO16";"O=C([O-])C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Ca+2]";"FATUQANACHZLRT-KMRXSBRUSA-L"
"CHEMBL2448613";"PIMAVANSERIN TARTRATE";"ACP-103|Nuplazid|PIMAVANSERIN TARTRATE";"Small molecule";"4.0";"1005.21";"";"";"4.67";"44.81";"3";"1";"0";"8";"N";"0.67";"None";"8.44";"4.01";"2.93";"2";"MOL";"0";"31";"5";"1";"0";"427.2635";"-1.63";"NEUTRAL";"C54H74F2N6O10";"CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1.CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1.O=C(O)C(O)C(O)C(=O)O";"RGSULKHNAKTFIZ-UHFFFAOYSA-N"
"CHEMBL558";"MEXILETINE";"(RS)-MEXILETINE|DL-MEXILETINE|MEXILETINE|Mexiletine";"Small molecule";"4.0";"179.26";"165";"2141";"2.03";"35.25";"2";"1";"0";"3";"Y";"0.77";"None";"9.52";"2.46";"0.39";"1";"MOL";"0";"13";"2";"2";"0";"179.1310";"-0.42";"BASE";"C11H17NO";"Cc1cccc(C)c1OCC(C)N";"VLPIATFUUWWMKC-UHFFFAOYSA-N"
"CHEMBL1538";"TENOFOVIR DISOPROXIL";"(R)-BIS(POC)PMPA|BIS-POC-PMPA|GS-4331|TENOFOVIR BIS(ISOPROPYLOXYCARBONYLOXYMETHYL) ESTER|TENOFOVIR DISOPROXIL|Tenofovir disoproxil|VIREAD";"Small molecule";"4.0";"519.45";"15";"29";"3.04";"185.44";"15";"1";"2";"13";"N";"0.23";"None";"3.74";"2.65";"2.65";"2";"MOL";"0";"35";"15";"2";"2";"519.1730";"-0.16";"NEUTRAL";"C19H30N5O10P";"CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C";"JFVZFKDSXNQEJW-CQSZACIVSA-N"
"CHEMBL305660";"EBASTINE";"EBASTINE|Kestine|LAS W-090|LAS-W-090|RP 64305|RP-64305";"Small molecule";"3.0";"469.67";"147";"823";"7.22";"29.54";"3";"0";"1";"9";"N";"0.31";"None";"8.43";"6.96";"5.89";"3";"MOL";"0";"35";"3";"0";"1";"469.2981";"-0.64";"NEUTRAL";"C32H39NO2";"CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1";"MJJALKDDGIKVBE-UHFFFAOYSA-N"
"CHEMBL1564747";"DROMETRIZOLE";"DROMETRIZOLE|NSC-91885";"Small molecule";"3.0";"225.25";"16";"35";"2.43";"50.94";"4";"1";"0";"1";"N";"0.69";"9.43";"None";"3.19";"3.18";"3";"MOL";"0";"17";"4";"1";"0";"225.0902";"-1.07";"NEUTRAL";"C13H11N3O";"Cc1ccc(O)c(-n2nc3ccccc3n2)c1";"MCPKSFINULVDNX-UHFFFAOYSA-N"
"CHEMBL491";"HYDROXYFLUTAMIDE";".ALPHA.-HYDROXYFLUTAMIDE|2-HYDROXYFLUTAMIDE|HYDROXY-FLUTAMIDE|HYDROXYFLUTAMIDE|Hydroxyflutamide";"Small molecule";"2.0";"292.21";"30";"127";"2.32";"92.47";"4";"2";"0";"3";"N";"0.66";"11.79";"None";"2.21";"2.21";"1";"MOL";"0";"20";"6";"2";"0";"292.0671";"-1.19";"NEUTRAL";"C11H11F3N2O4";"CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1";"YPQLFJODEKMJEF-UHFFFAOYSA-N"
"CHEMBL1092";"TRIHEXYPHENIDYL HYDROCHLORIDE";"AGITANE|APARKANE|Artane|BENTEX|BENZHEXOL|BENZHEXOL HYDROCHLORIDE|BROFLEX|CYCLODOL|CYCLODOLUM|NSC-757357|PARCOPANE|ROMPARKIN|SEDRINA|TRIHEXYPHENIDYL HCL|TRIHEXYPHENIDYL HYDROCHLORIDE|TRIHEXYPHENIDYLI HYDROCHLORIDUM|TRIPHEDINON|Tremin|Trihexyphenidyl Hydrochloride";"Small molecule";"4.0";"337.94";"29";"75";"4.33";"23.47";"2";"1";"0";"5";"N";"0.87";"13.84";"9.32";"4.23";"2.32";"1";"MOL";"0";"22";"2";"1";"0";"301.2406";"-0.43";"BASE";"C20H32ClNO";"Cl.OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1";"QDWJJTJNXAKQKD-UHFFFAOYSA-N"
"CHEMBL285123";"(D)-SERINE";"(D)-SERINE|D-Serine";"Small molecule";"3.0";"105.09";"29";"74";"-1.61";"83.55";"3";"3";"0";"2";"N";"0.39";"2.03";"8.93";"-3.89";"-3.90";"0";"MOL";"0";"7";"4";"4";"0";"105.0426";"1.41";"ZWITTERION";"C3H7NO3";"N[C@H](CO)C(=O)O";"MTCFGRXMJLQNBG-UWTATZPHSA-N"
"CHEMBL329522";"EXIFONE";"EXIFONE|Exifone|NSC-680919";"Small molecule";"4.0";"278.22";"8";"57";"1.15";"138.45";"7";"6";"1";"2";"N";"0.36";"7.08";"None";"2.26";"1.65";"2";"MOL";"0";"20";"7";"6";"1";"278.0427";"0.71";"NEUTRAL";"C13H10O7";"O=C(c1cc(O)c(O)c(O)c1)c1ccc(O)c(O)c1O";"XEDWWPGWIXPVRQ-UHFFFAOYSA-N"
"CHEMBL896";"HYDROXYZINE";"ATARAXOID|Atarax|HYDROXYZINE|Hydroxyzine|MAREX|NSC-169188|Orgatrax|TRAN-Q|TRANQUIZINE|U.C.B-4492";"Small molecule";"4.0";"374.91";"43";"1512";"3.06";"35.94";"4";"1";"0";"8";"N";"0.72";"None";"7.45";"3.41";"3.09";"2";"MOL";"0";"26";"4";"1";"0";"374.1761";"-1.17";"NEUTRAL";"C21H27ClN2O2";"OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1";"ZQDWXGKKHFNSQK-UHFFFAOYSA-N"
"CHEMBL376359";"ALOGLIPTIN";"ALOGLIPTIN|VIPIDIA";"Small molecule";"4.0";"339.40";"22";"117";"0.39";"97.05";"7";"1";"0";"3";"N";"0.87";"None";"9.47";"1.16";"-0.87";"2";"MOL";"0";"25";"7";"2";"0";"339.1695";"-1.32";"BASE";"C18H21N5O2";"Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O";"ZSBOMTDTBDDKMP-OAHLLOKOSA-N"
"CHEMBL264241";"ANIDULAFUNGIN";"ANIDULAFUNGIN|D-70013|D70013|ECALTA|Eraxis|LY-303366|LY303366|V-ECHINOCANDIN|VER-002|VER002";"Small molecule";"4.0";"1140.25";"90";"1954";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1139.5063";"None";"None";"C58H73N7O17";"CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1";"JHVAMHSQVVQIOT-MFAJLEFUSA-N"
"CHEMBL56337";"EPALRESTAT";"ALDONIL|ALDORIN|EPALRESTAT|KINEDAK|TANGLIN";"Small molecule";"3.0";"319.41";"151";"876";"2.92";"57.61";"4";"1";"0";"4";"N";"0.68";"3.70";"None";"3.21";"-0.09";"1";"MOL";"0";"21";"4";"1";"0";"319.0337";"-1.11";"ACID";"C15H13NO3S2";"CC(/C=C1\SC(=S)N(CC(=O)O)C1=O)=C\c1ccccc1";"CHNUOJQWGUIOLD-NFZZJPOKSA-N"
"CHEMBL1193";"PHENIRAMINE";"NSC-47965|PHENIRAMINE|PROPHENIRAMINE|PROPHENPYRIDAMINE|PYRITON|Pheniramine|TRIPOTON";"Small molecule";"4.0";"240.35";"6";"9";"3.17";"16.13";"2";"0";"0";"5";"N";"0.80";"None";"9.48";"2.98";"0.91";"2";"MOL";"0";"18";"2";"0";"0";"240.1626";"-1.11";"BASE";"C16H20N2";"CN(C)CCC(c1ccccc1)c1ccccn1";"IJHNSHDBIRRJRN-UHFFFAOYSA-N"
"CHEMBL1504";"TRIAMCINOLONE ACETONIDE";"ADCORTYL|ADCORTYL IN ORABASE|ALLERNAZE|ARISTOCORT A|ARISTOGEL|AUDICORT|AUREOCORT|Aristocort|Azmacort|FLUTEX|FX-006|FX006|GPPE EAR DPS CAP|GPPE EAR OINT|KENACORT|KENALOG IN ORABASE|KENALOG-10|KENALOG-40|KENALOG-80|KENALOG-H|Kenacourt|Kenalog|NASACORT ALLERGY 24 HOUR|NASACORT AQ|NASACORT HFA|NSC-21916|NYSTADERMAL|Nasacort|Oracort|Oralone|PEVARYL T.C.|REMIDERM|REMOTIC|SILDERM|TRI-ADCORTYL|TRIACORT|TRIAMCINOLONE ACETONIDE|TRIAMCINOLONE ACETONIDE IN ABSORBASE|TRIATEX|TRIESENCE|TRIVARIS|TRYMEX|Tri-nasal|Triacet|Triamcinolone Acetonide|Triderm|Vetalog|XIPERE|ZILRETTA";"Small molecule";"4.0";"434.50";"147";"349";"2.42";"93.06";"6";"2";"0";"2";"N";"0.69";"13.40";"None";"1.94";"1.94";"0";"MOL";"0";"31";"6";"2";"0";"434.2105";"2.29";"NEUTRAL";"C24H31FO6";"CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1";"YNDXUCZADRHECN-JNQJZLCISA-N"
"CHEMBL1200973";"ESTRADIOL CYPIONATE";"DEPO-ESTRADIOL|Depo|ESTRADIOL 17.BETA.-CYCLOPENTANEPROPANOATE|ESTRADIOL CIPIONATE|ESTRADIOL CYPIONATE|NSC-3354";"Small molecule";"4.0";"396.57";"76";"114";"6.13";"46.53";"3";"1";"1";"4";"N";"0.62";"10.33";"None";"6.49";"6.49";"1";"MOL";"0";"29";"3";"1";"1";"396.2664";"1.59";"NEUTRAL";"C26H36O3";"C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1";"UOACKFBJUYNSLK-XRKIENNPSA-N"
"CHEMBL404108";"LUMIRACOXIB";"COX-189|LUMIRACOXIB|PREXIGE";"Small molecule";"4.0";"293.73";"14";"61";"4.16";"49.33";"2";"2";"0";"4";"N";"0.89";"4.11";"None";"4.31";"1.22";"2";"MOL";"0";"20";"3";"2";"0";"293.0619";"-1.39";"ACID";"C15H13ClFNO2";"Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1";"KHPKQFYUPIUARC-UHFFFAOYSA-N"
"CHEMBL1078178";"MOMELOTINIB";"CYT-0387|CYT-11387|CYT-387|CYT387|GS-0387|MOMELOTINIB|Momelotinib";"Small molecule";"3.0";"414.47";"294";"1433";"2.98";"103.17";"7";"2";"0";"6";"N";"0.60";"None";"2.98";"2.70";"2.70";"3";"MOL";"0";"31";"8";"2";"0";"414.1804";"-1.88";"NEUTRAL";"C23H22N6O2";"N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1";"ZVHNDZWQTBEVRY-UHFFFAOYSA-N"
"CHEMBL9113";"TOLUENE";"ANTISAL 1A|METHACIDE|NSC-406333|TOLUENE";"Small molecule";"2.0";"92.14";"21";"51";"2.00";"0.00";"0";"0";"0";"0";"Y";"0.46";"None";"None";"2.49";"2.49";"1";"MOL";"0";"7";"0";"0";"0";"92.0626";"-0.90";"None";"C7H8";"Cc1ccccc1";"YXFVVABEGXRONW-UHFFFAOYSA-N"
"CHEMBL723";"CARVEDILOL";"BM 14.190|BM-14-190|BM-14.190|BM-14190|C07AG02|CARVEDILOL|COREG|CORONIS|Coreg CR|DILATREND|DIMITONE|DQ-2466|EUCARDIC|EUCARDIC 12.5|EUCARDIC 25|EUCARDIC 3.125|EUCARDIC 6.25|KORVASAN|KREDEX|NSC-758694|SKF-105517|TALLITON";"Small molecule";"4.0";"406.48";"178";"1311";"3.74";"75.74";"5";"3";"0";"10";"N";"0.35";"None";"8.74";"3.42";"2.07";"4";"MOL";"0";"30";"6";"3";"0";"406.1893";"-0.12";"BASE";"C24H26N2O4";"COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12";"OGHNVEJMJSYVRP-UHFFFAOYSA-N"
"CHEMBL2146146";"ATROPINE SULFATE";"ATROPINE SULFATE|ATROPINE SULFATE ANHYDROUS|ATROPINE SULFATE ANSYR PLASTIC SYRINGE|ATROPINE SULFATE HYDRATE|ATROPINE SULFATE LIFESHIELD ABBOJECT SYRINGE|ATROPINE SULFATE MONOHYDRATE|ATROPINE SULPHATE|ATROPINI SULFAS|ATROPINUM SULPHURICUM|ATROPT|Atropine|ISOPTO ATROPINE|NSC-26671|NSC-755889";"Small molecule";"4.0";"387.45";"21";"43";"1.93";"49.77";"4";"1";"0";"4";"N";"0.86";"None";"9.39";"1.57";"-0.41";"1";"MOL";"0";"21";"4";"1";"0";"289.1678";"0.79";"BASE";"C17H25NO7S";"CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2.O=S(=O)(O)O";"VJFQPODMEGSXHC-RIMUKSHESA-N"
"CHEMBL905";"RIZATRIPTAN";"L-705126|MAXALT|MK-462|MK-462 FREE BASE|Maxalt|Maxalt-Mlt|RIZATRIPTAN|Rizatriptan";"Small molecule";"4.0";"269.35";"25";"94";"1.91";"49.74";"4";"1";"0";"5";"N";"0.77";"None";"9.56";"1.77";"-0.37";"3";"MOL";"0";"20";"5";"1";"0";"269.1640";"-1.44";"BASE";"C15H19N5";"CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12";"ULFRLSNUDGIQQP-UHFFFAOYSA-N"
"CHEMBL479527";"TORCETRAPIB";"CP-529,414|CP-529414|TORCETRAPIB";"Small molecule";"3.0";"600.48";"18";"54";"8.20";"59.08";"4";"0";"2";"5";"N";"0.32";"None";"None";"7.08";"7.08";"2";"MOL";"0";"41";"6";"0";"2";"600.1671";"-0.85";"NEUTRAL";"C26H25F9N2O4";"CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1CC";"CMSGWTNRGKRWGS-NQIIRXRSSA-N"
"CHEMBL51";"KETANSERIN";"KETANSERIN|KETANSERIN TARTRATE|KJK 945|NSC-758959|PERKETAN|R 49945|R-41,468|R-41468|R-49945|SEREPRESS|SUFREXAL";"Small molecule";"4.0";"395.43";"99";"369";"2.42";"75.17";"5";"1";"0";"5";"N";"0.67";"11.82";"7.29";"3.61";"3.36";"3";"MOL";"0";"29";"6";"1";"0";"395.1645";"-1.37";"NEUTRAL";"C22H22FN3O3";"O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1";"FPCCSQOGAWCVBH-UHFFFAOYSA-N"
"CHEMBL44618";"CHLOROFORM";"CHLOROFORM|CHLOROFORM BP|CHLOROFORMUM|Chloroform|HCC 20|NSC-77361|R 20 (REFRIGERANT)";"Small molecule";"4.0";"119.38";"123";"894";"1.99";"0.00";"0";"0";"0";"0";"Y";"0.43";"None";"None";"1.83";"1.83";"0";"MOL";"0";"4";"0";"0";"0";"117.9144";"-0.05";"None";"CHCl3";"ClC(Cl)Cl";"HEDRZPFGACZZDS-UHFFFAOYSA-N"
"CHEMBL163";"RITONAVIR";"A-84538|ABBOTT-84538|ABT-538|EMPETUS|NSC-693184|Norvir|RITOMUNE|RITONAVIR|RITONAVIR RELATED COMPOUNDS MIXTURE|RITONAVIRUM|RITOVIR|VIEKIRAX|VIRITON";"Small molecule";"4.0";"720.96";"204";"1452";"5.91";"145.78";"9";"4";"2";"17";"N";"0.11";"13.68";"2.84";"5.22";"5.22";"4";"MOL";"0";"50";"11";"4";"3";"720.3128";"-0.62";"NEUTRAL";"C37H48N6O5S2";"CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1";"NCDNCNXCDXHOMX-XGKFQTDJSA-N"
"CHEMBL517140";"GSK189254";"GSK-189254|GSK189254";"Small molecule";"2.0";"351.45";"17";"37";"3.19";"54.46";"4";"1";"0";"4";"N";"0.92";"13.84";"9.40";"3.10";"1.11";"2";"MOL";"0";"26";"5";"1";"0";"351.1947";"-1.23";"BASE";"C21H25N3O2";"CNC(=O)c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1";"WROHEWWOCPRMIA-UHFFFAOYSA-N"
"CHEMBL1201799";"SEVELAMER CARBONATE";"GT-335-012|GT335-012|RENVELA|SEVELAMER CARBONATE|Sevelamer carbonate";"Small molecule";"4.0";"211.65";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"149.0607";"None";"None";"C7H14ClNO4";"C=CCN.ClCC1CO1.O=C(O)O";"PADGNZFOVSZIKZ-UHFFFAOYSA-N"
"CHEMBL313972";"MASOPROCOL";"Actinex|CHX-100|INSM-18|MASOPROCOL|MESO-NDGA|MESO-NORDIHYDROGUAIARETIC ACID|NORDIHYDROGUAIARETIC ACID|NSC-4291|NSC-682984";"Small molecule";"4.0";"302.37";"70";"141";"3.57";"80.92";"4";"4";"0";"5";"N";"0.64";"9.21";"None";"4.76";"4.75";"2";"MOL";"0";"22";"4";"4";"0";"302.1518";"0.69";"NEUTRAL";"C18H22O4";"C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1";"HCZKYJDFEPMADG-TXEJJXNPSA-N"
"CHEMBL1201056";"SULFACYTINE";"CI-636|NSC-356717|Renoquid|SULFACITINE|SULFACYTINE";"Small molecule";"4.0";"294.34";"2";"4";"0.65";"107.08";"6";"2";"0";"4";"N";"0.80";"10.55";"2.17";"0.05";"0.05";"2";"MOL";"0";"20";"7";"3";"0";"294.0787";"-1.54";"NEUTRAL";"C12H14N4O3S";"CCn1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1=O";"SIBQAECNSSQUOD-UHFFFAOYSA-N"
"CHEMBL4297519";"NAFITHROMYCIN";"NAFITHROMYCIN";"Small molecule";"2.0";"859.06";"";"";"4.12";"224.18";"17";"2";"2";"10";"N";"0.11";"8.93";"7.66";"4.56";"4.30";"2";"MOL";"0";"60";"17";"3";"2";"858.4197";"0.69";"NEUTRAL";"C42H62N6O11S";"CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2[C@H](/C(N)=N/O[C@@H](C)c3nnc(-c4ccccn4)s3)C(=O)O[C@@]21C";"RLFCSBSRGRJFRO-QAOQTAGDSA-N"
"CHEMBL3545291";"JNJ-39393406";"JNJ-39393406";"Small molecule";"2.0";"416.39";"1";"2";"2.88";"94.40";"8";"1";"0";"6";"N";"0.66";"11.40";"3.84";"3.01";"3.01";"3";"MOL";"0";"30";"9";"1";"0";"416.1408";"-1.69";"NEUTRAL";"C19H18F2N6O3";"CN(C)C(=O)CCn1nc(Nc2ccc3c(c2)OC(F)(F)O3)nc1-c1ccncc1";"IURMHZBQEYNQOH-UHFFFAOYSA-N"
"CHEMBL2107351";"LEVOTOFISOPAM";"(S)-TOFISOPAM|LEVOTOFISOPAM";"Small molecule";"2.0";"382.46";"2";"3";"4.44";"61.64";"6";"0";"0";"6";"N";"0.74";"None";"None";"3.83";"3.83";"2";"MOL";"0";"28";"6";"0";"0";"382.1893";"-0.04";"NEUTRAL";"C22H26N2O4";"CC[C@@H]1C(C)=NN=C(c2ccc(OC)c(OC)c2)c2cc(OC)c(OC)cc21";"RUJBDQSFYCKFAA-OAHLLOKOSA-N"
"CHEMBL2110731";"TOFOGLIFLOZIN";"TOFOGLIFLOZIN";"Small molecule";"3.0";"386.44";"9";"40";"1.00";"99.38";"6";"4";"0";"4";"N";"0.63";"12.00";"None";"2.47";"2.47";"2";"MOL";"0";"28";"6";"4";"0";"386.1729";"1.16";"NEUTRAL";"C22H26O6";"CCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1";"VWVKUNOPTJGDOB-BDHVOXNPSA-N"
"CHEMBL3936761";"ZANUBRUTINIB";"BGB-3111|BRUKINSA|ZANUBRUTINIB";"Small molecule";"4.0";"471.56";"51";"234";"4.22";"102.48";"6";"2";"0";"6";"N";"0.52";"13.81";"2.68";"3.42";"3.42";"3";"MOL";"0";"35";"8";"3";"0";"471.2270";"-0.59";"NEUTRAL";"C27H29N5O3";"C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1";"RNOAOAWBMHREKO-QFIPXVFZSA-N"
"CHEMBL1204165";"DILEVALOL HYDROCHLORIDE";"DILEVALOL HCL|DILEVALOL HYDROCHLORIDE|SCH 19927|SCH-19927";"Small molecule";"4.0";"364.87";"4";"17";"2.14";"95.58";"4";"4";"0";"8";"N";"0.60";"8.05";"9.80";"1.89";"1.26";"2";"MOL";"0";"24";"5";"5";"0";"328.1787";"-0.21";"BASE";"C19H25ClN2O3";"C[C@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1.Cl";"WQVZLXWQESQGIF-WJKBNZMCSA-N"
"CHEMBL3707235";"GEMIGLIPTIN";"GEMIGLIPTIN|LC-15-0444|LC-150444|LC15-0444";"Small molecule";"3.0";"489.37";"";"";"2.37";"92.42";"5";"1";"0";"4";"N";"0.66";"None";"8.33";"1.72";"0.75";"1";"MOL";"0";"33";"7";"2";"0";"489.1411";"-0.90";"NEUTRAL";"C18H19F8N5O2";"N[C@@H](CC(=O)N1CCc2c(nc(C(F)(F)F)nc2C(F)(F)F)C1)CN1CC(F)(F)CCC1=O";"ZWPRRQZNBDYKLH-VIFPVBQESA-N"
"CHEMBL1084173";"VILANTEROL .ALPHA.-PHENYL CINNAMATE";"GW-642444H|GW642444H|VILANTEROL .ALPHA.-PHENYL CINNAMATE";"Small molecule";"2.0";"710.70";"1";"1";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"709.2573";"None";"None";"C39H45Cl2NO7";"O=C(O)/C(=C/c1ccccc1)c1ccccc1.OCc1cc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O";"KAMFDHLRBHTIMJ-AZDLLSQWSA-N"
"CHEMBL3989511";"IOBENGUANE SULFATE I 131";"IOBENGUANE SULFATE I 131|IOBENGUANE SULFATE I-131|IOBENGUANE SULPHATE I 131|IOBENGUANE SULPHATE I-131|M131IBG";"Small molecule";"4.0";"656.27";"";"";"1.27";"61.90";"1";"3";"0";"2";"N";"0.43";"None";"11.75";"1.69";"-0.72";"1";"MOL";"0";"12";"3";"4";"0";"274.9919";"-1.20";"BASE";"C16H22I2N6O4S";"N=C(N)NCc1cccc([131I])c1.N=C(N)NCc1cccc([131I])c1.O=S(=O)(O)O";"XNACDNPGABUBFR-GNPGNDBSSA-N"
"CHEMBL1201295";"BITOLTEROL";"BITOLTEROL|Bitolterol";"Small molecule";"4.0";"461.56";"5";"37";"5.16";"84.86";"6";"2";"1";"7";"N";"0.37";"14.00";"9.59";"6.30";"4.15";"3";"MOL";"0";"34";"6";"2";"1";"461.2202";"-0.19";"BASE";"C28H31NO5";"Cc1ccc(C(=O)Oc2ccc(C(O)CNC(C)(C)C)cc2OC(=O)c2ccc(C)cc2)cc1";"FZGVEKPRDOIXJY-UHFFFAOYSA-N"
"CHEMBL3188551";"GSK-2636771";"GSK 2636771|GSK-2636771|GSK2636771";"Small molecule";"2.0";"433.43";"295";"320";"4.26";"67.59";"5";"1";"0";"4";"N";"0.67";"2.79";"6.62";"2.67";"1.86";"3";"MOL";"0";"31";"6";"1";"0";"433.1613";"-1.29";"ACID";"C22H22F3N3O3";"Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F";"XTKLTGBKIDQGQL-UHFFFAOYSA-N"
"CHEMBL459265";"HEXAMETHYL PARAROSANILINE";"";"Small molecule";"4.0";"372.54";"14";"23";"4.46";"9.49";"2";"0";"0";"4";"N";"0.73";"None";"4.83";"1.40";"1.39";"2";"MOL";"0";"28";"3";"0";"0";"372.2434";"-0.31";"NEUTRAL";"C25H30N3+";"CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1";"LGLFFNDHMLKUMI-UHFFFAOYSA-N"
"CHEMBL1755";"CONIVAPTAN";"CONIVAPTAN|Conivaptan";"Small molecule";"4.0";"498.59";"19";"38";"6.51";"78.09";"3";"2";"1";"4";"N";"0.30";"12.26";"6.56";"5.31";"5.25";"5";"MOL";"0";"38";"6";"2";"1";"498.2056";"-1.20";"NEUTRAL";"C32H26N4O2";"Cc1nc2c([nH]1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)CC2";"IKENVDNFQMCRTR-UHFFFAOYSA-N"
"CHEMBL1200472";"QUAZEPAM";"Doral|NSC-309702|QUAZEPAM|QUAZEPAM CIV|SCH 16134|SCH-16134";"Small molecule";"4.0";"386.80";"6";"41";"5.03";"15.60";"2";"0";"1";"2";"N";"0.53";"None";"2.59";"5.06";"5.06";"2";"MOL";"0";"25";"2";"0";"1";"386.0268";"-1.20";"NEUTRAL";"C17H11ClF4N2S";"Fc1ccccc1C1=NCC(=S)N(CC(F)(F)F)c2ccc(Cl)cc21";"IKMPWMZBZSAONZ-UHFFFAOYSA-N"
"CHEMBL1201766";"FOSPROPOFOL";"FOSPROPOFOL";"Small molecule";"4.0";"288.28";"1";"2";"3.38";"75.99";"3";"2";"0";"6";"N";"0.62";"1.44";"None";"3.60";"0.28";"1";"MOL";"0";"19";"5";"2";"0";"288.1127";"0.30";"ACID";"C13H21O5P";"CC(C)c1cccc(C(C)C)c1OCOP(=O)(O)O";"QVNNONOFASOXQV-UHFFFAOYSA-N"
"CHEMBL1683590";"ERIBULIN";"ER-086526|ERIBULIN|HALAVEN";"Small molecule";"4.0";"729.91";"7";"21";"3.44";"146.39";"12";"2";"2";"4";"N";"0.41";"None";"9.39";"2.31";"0.35";"0";"MOL";"0";"52";"12";"3";"2";"729.4088";"1.84";"BASE";"C40H59NO11";"C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@H](O)CN)O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C";"UFNVPOGXISZXJD-JBQZKEIOSA-N"
"CHEMBL4297414";"PD-217014";"PD-217,014|PD-217014";"Small molecule";"2.0";"197.28";"";"";"1.31";"52.32";"3";"1";"0";"3";"Y";"0.69";"None";"9.89";"0.80";"-1.58";"0";"MOL";"0";"14";"3";"2";"0";"197.1416";"0.93";"BASE";"C11H19NO2";"COC(=O)C[C@]1(CN)C[C@H]2CC[C@H]2C1";"ASBDKEXHKWHAPE-JZYVYDRUSA-N"
"CHEMBL221722";"FAVIPIRAVIR";"AVIGAN|FAVIPIRAVIR|T-705";"Small molecule";"3.0";"157.10";"31";"549";"-0.58";"89.10";"4";"2";"0";"1";"N";"0.57";"9.39";"None";"0.25";"0.25";"1";"MOL";"0";"11";"5";"3";"0";"157.0288";"-1.09";"NEUTRAL";"C5H4FN3O2";"NC(=O)c1nc(F)cnc1O";"ZCGNOVWYSGBHAU-UHFFFAOYSA-N"
"CHEMBL4297445";"TRC-150094";"OMZOTIROME|TRC-150094|TRC150094";"Small molecule";"3.0";"328.41";"";"";"3.07";"75.35";"4";"2";"0";"5";"N";"0.88";"4.38";"3.49";"3.28";"0.68";"2";"MOL";"0";"24";"5";"2";"0";"328.1787";"-0.68";"ACID";"C19H24N2O3";"Cc1cc(Cc2c(C)nn(CCC(=O)O)c2C)c2c(c1O)CCC2";"OFUOCIUIWKDKPA-UHFFFAOYSA-N"
"CHEMBL2110579";"ANAMORELIN";"ANAMORELIN|RC-1291|ST-1291";"Small molecule";"3.0";"546.72";"4";"9";"2.72";"114.77";"5";"3";"1";"9";"N";"0.36";"12.70";"8.34";"2.36";"1.38";"3";"MOL";"0";"40";"9";"4";"1";"546.3318";"-0.27";"NEUTRAL";"C31H42N6O3";"CN(C)N(C)C(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1";"VQPFSIRUEPQQPP-MXBOTTGLSA-N"
"CHEMBL1230245";"RONOPTERIN";"4-AMINOTETRAHYDROBIOPTERIN|RONOPTERIN|RONOPTERIN, (6R)-|VAS-203|VAS203";"Small molecule";"3.0";"240.27";"";"";"-1.41";"142.34";"8";"6";"1";"2";"N";"0.37";"13.53";"6.97";"-1.81";"-1.95";"1";"MOL";"0";"17";"8";"8";"1";"240.1335";"0.83";"NEUTRAL";"C9H16N6O2";"C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)nc(N)c2N1";"NDSDGUULXHNXGA-RPDRRWSUSA-N"
"CHEMBL1088752";"LOSMAPIMOD";"FTX-1821|FTX1821|GSK-AHAB|GSKAHAB|GW-856553|GW-856553X|GW856553|GW856553X|LOSMAPIMOD|Losmapimod";"Small molecule";"3.0";"383.47";"305";"356";"3.86";"71.09";"3";"2";"0";"5";"N";"0.82";"13.86";"2.60";"3.68";"3.68";"2";"MOL";"0";"28";"5";"2";"0";"383.2009";"-1.52";"NEUTRAL";"C22H26FN3O2";"Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)C)cn1";"KKYABQBFGDZVNQ-UHFFFAOYSA-N"
"CHEMBL3716365";"GLPG-1205";"GLPG-1205|GLPG1205";"Small molecule";"2.0";"378.43";"16";"121";"2.02";"62.58";"6";"0";"0";"3";"N";"0.77";"None";"None";"2.24";"2.24";"2";"MOL";"0";"28";"6";"0";"0";"378.1580";"-0.43";"NEUTRAL";"C22H22N2O4";"O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(C#CC3CC3)ccc1-2";"IRBAWVGZNJIROV-SFHVURJKSA-N"
"CHEMBL2103881";"DEXMECAMYLAMINE";"DEXMECAMYLAMINE|Dexmecamylamine|NIH-11008|TC-5214";"Small molecule";"3.0";"167.30";"4";"4";"2.42";"12.03";"1";"1";"0";"1";"Y";"0.63";"None";"10.88";"2.37";"-0.67";"0";"MOL";"0";"12";"1";"1";"0";"167.1674";"1.56";"BASE";"C11H21N";"CN[C@@]1(C)[C@@H]2CC[C@@H](C2)C1(C)C";"IMYZQPCYWPFTAG-NGZCFLSTSA-N"
"CHEMBL419792";"SUMANIROLE";"PNU-95666|PNU-95666E|SUMANIROLE";"Small molecule";"3.0";"203.25";"21";"64";"0.47";"49.82";"3";"2";"0";"1";"Y";"0.71";"12.88";"9.11";"0.93";"-0.78";"2";"MOL";"0";"15";"4";"2";"0";"203.1059";"-0.17";"BASE";"C11H13N3O";"CN[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1";"RKZSNTNMEFVBDT-MRVPVSSYSA-N"
"CHEMBL159";"VINBLASTINE";"NSC-47842|VINBLASTINE|Velban|[3H]-Vinblastine";"Small molecule";"4.0";"810.99";"798";"2561";"3.99";"154.10";"12";"3";"2";"7";"N";"0.18";"10.87";"8.86";"4.18";"1.81";"3";"MOL";"0";"59";"13";"3";"2";"810.4204";"1.53";"BASE";"C46H58N4O9";"CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1";"JXLYSJRDGCGARV-CFWMRBGOSA-N"
"CHEMBL1950554";"BINODENOSON";"BINODENOSON|Binodenoson|CorVue|MRE-0470|MRE0470|WRC0470";"Small molecule";"3.0";"391.43";"11";"25";"0.00";"163.93";"11";"5";"1";"5";"N";"0.35";"11.81";"4.77";"0.46";"0.44";"2";"MOL";"0";"28";"11";"6";"2";"391.1968";"0.42";"NEUTRAL";"C17H25N7O4";"Nc1nc(N/N=C/C2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O";"XJFMHMFFBSOEPR-DNZQAUTHSA-N"
"CHEMBL4297284";"HE3286";"HE 3286|HE-3286|HE3286|TRIOLEX";"Small molecule";"2.0";"330.47";"";"";"2.65";"60.69";"3";"3";"0";"0";"N";"0.47";"None";"None";"1.80";"1.80";"0";"MOL";"0";"24";"3";"3";"0";"330.2195";"2.37";"NEUTRAL";"C21H30O3";"C#C[C@]1(O)CC[C@H]2[C@@H]3[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C";"JJKOQZHWYLMASZ-FJWDNACWSA-N"
"CHEMBL404422";"BUTETHAL";"BUTETHAL|BUTOBARBITAL|BUTOBARBITONE|Butobarbital|NSC-229336|Neonal|SONERYL";"Small molecule";"4.0";"212.25";"7";"12";"0.94";"75.27";"3";"2";"0";"4";"N";"0.68";"7.48";"None";"1.61";"1.35";"0";"MOL";"0";"15";"5";"2";"0";"212.1161";"0.26";"NEUTRAL";"C10H16N2O3";"CCCCC1(CC)C(=O)NC(=O)NC1=O";"STDBAQMTJLUMFW-UHFFFAOYSA-N"
"CHEMBL4297412";"PAFOLACIANINE";"OTL 0038|OTL 38|OTL-0038|OTL-38|OTL0038|OTL38|PAFOLACIANINE";"Small molecule";"4.0";"1326.52";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1325.3538";"None";"None";"C61H67N9O17S4";"CC1(C)C(/C=C/C2=C(Oc3ccc(C[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)[O-])cc3)/C(=C/C=C3\N(CCCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc21.[H+].[H+].[H+].[H+]";"PDXNSXLPXJFETD-DYVQZXGMSA-N"
"CHEMBL1200955";"MYCOPHENOLATE MOFETIL HYDROCHLORIDE";"Cellcept|MYCOPHENOLATE MOFETIL HCL|MYCOPHENOLATE MOFETIL HYDROCHLORIDE|RS-61443-190";"Small molecule";"4.0";"469.96";"";"";"2.52";"94.53";"8";"1";"0";"9";"N";"0.47";"9.76";"6.19";"3.47";"3.45";"1";"MOL";"0";"31";"8";"1";"0";"433.2101";"0.73";"NEUTRAL";"C23H32ClNO7";"COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2.Cl";"OWLCGJBUTJXNOF-HDNKIUSMSA-N"
"CHEMBL4756129";"TMC 310911";"TMC 310911";"Small molecule";"2.0";"756.00";"2";"6";"5.22";"142.56";"11";"3";"3";"14";"N";"0.20";"13.46";"9.02";"5.32";"3.70";"3";"MOL";"0";"52";"12";"3";"3";"755.3386";"-0.66";"BASE";"C38H53N5O7S2";"CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2nc(NC3CCN(C4CCCC4)CC3)sc2c1";"JQUNFHFWXCXPRK-AMMMHQJVSA-N"
"CHEMBL408513";"BELINOSTAT";"BELEODAQ|BELINOSTAT|NSC-726630|NSC726630|PX-105684|PXD-101|PXD101";"Small molecule";"4.0";"318.35";"56";"247";"2.01";"95.50";"4";"3";"0";"5";"N";"0.45";"7.82";"None";"1.81";"1.69";"2";"MOL";"0";"22";"6";"3";"0";"318.0674";"-1.01";"NEUTRAL";"C15H14N2O4S";"O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO";"NCNRHFGMJRPRSK-MDZDMXLPSA-N"
"CHEMBL2105736";"EPELSIBAN BESYLATE";"EPELSIBAN BESYLATE|GSK-557296B|GSK557296B";"Small molecule";"2.0";"676.84";"";"";"2.76";"91.84";"5";"1";"1";"6";"N";"0.64";"11.19";"6.21";"2.44";"2.41";"2";"MOL";"0";"38";"8";"1";"1";"518.2893";"-0.32";"NEUTRAL";"C36H44N4O7S";"CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1ccc(C)nc1C.O=S(=O)(O)c1ccccc1";"BEWUOCYETMDWGE-FKDQZALLSA-N"
"CHEMBL526";"PROPOFOL";"DISOPROFOL|Diprivan|Disoprivan|FRESOFOL|ICI 35,868|ICI 35-868|ICI-35868|ICI35,868|LIPURO|NSC-5105|PHENOL, 2,6-BIS(1-METHYLETHYL)|PROPOFOL|Rapinovet";"Small molecule";"4.0";"178.27";"170";"608";"3.64";"20.23";"1";"1";"0";"2";"N";"0.73";"10.98";"None";"4.16";"4.16";"1";"MOL";"0";"13";"1";"1";"0";"178.1358";"0.28";"NEUTRAL";"C12H18O";"CC(C)c1cccc(C(C)C)c1O";"OLBCVFGFOZPWHH-UHFFFAOYSA-N"
"CHEMBL1308";"FOMEPIZOLE";"4-METHYLPYRAZOLE|4-MP|Antizol|FOMEPIZOLE|NSC-760365";"Small molecule";"4.0";"82.11";"115";"574";"0.72";"28.68";"1";"1";"0";"0";"Y";"0.49";"None";"2.63";"0.79";"0.79";"1";"MOL";"0";"6";"2";"1";"0";"82.0531";"-1.96";"NEUTRAL";"C4H6N2";"Cc1cn[nH]c1";"RIKMMFOAQPJVMX-UHFFFAOYSA-N"
"CHEMBL3137333";"ISAVUCONAZONIUM SULFATE";"AK-1820|AK1820|BAL-8557-002|BAL8557-002|CRESEMBA|ISAVUCONAZONIUM SULFATE";"Small molecule";"4.0";"814.85";"";"";"4.58";"159.37";"12";"2";"2";"13";"N";"0.13";"12.55";"6.45";"0.52";"0.48";"5";"MOL";"0";"51";"13";"2";"2";"717.2414";"-1.15";"NEUTRAL";"C35H36F2N8O9S2";"CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1.O=S(=O)([O-])O";"LWXUIUUOMSMZKJ-KLFWAVJMSA-M"
"CHEMBL2107341";"FISPEMIFENE";"FISPEMIFENE|Fispemifene|HM-101|HM-101a";"Small molecule";"2.0";"422.95";"";"";"5.66";"38.69";"3";"1";"1";"11";"N";"0.25";"None";"None";"5.51";"5.51";"3";"MOL";"0";"30";"3";"1";"1";"422.1649";"-0.25";"NEUTRAL";"C26H27ClO3";"OCCOCCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1";"NKZTZAQIKKGTDB-QPLCGJKRSA-N"
"CHEMBL1200654";"BENOXINATE HYDROCHLORIDE";"BENOXINATE HCL|BENOXINATE HYDROCHLORIDE|NSC-759847|OXIBUPROCAINE CHLORIDE|OXYBUPROCAINE HCL|OXYBUPROCAINE HYDROCHLORIDE";"Small molecule";"4.0";"344.88";"10";"21";"2.95";"64.79";"5";"1";"0";"10";"N";"0.41";"None";"8.96";"3.05";"1.48";"1";"MOL";"0";"22";"5";"2";"0";"308.2100";"-0.84";"BASE";"C17H29ClN2O3";"CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N.Cl";"PRGUDWLMFLCODA-UHFFFAOYSA-N"
"CHEMBL235191";"TACEDINALINE";"CI-994|GOE 5549|GOE-5549|PD 123654|PD-123654|TACEDINALINE";"Small molecule";"3.0";"269.30";"38";"301";"2.48";"84.22";"3";"3";"0";"3";"N";"0.75";"13.68";"3.24";"1.47";"1.47";"2";"MOL";"0";"20";"5";"4";"0";"269.1164";"-1.29";"NEUTRAL";"C15H15N3O2";"CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1";"VAZAPHZUAVEOMC-UHFFFAOYSA-N"
"CHEMBL4594304";"DANICAMTIV";"DANICAMTIV|MYK-491|MYK491|SAR-440181|SAR440181";"Small molecule";"2.0";"435.43";"";"";"2.75";"110.33";"7";"1";"0";"5";"N";"0.77";"8.81";"None";"1.49";"1.47";"2";"MOL";"0";"29";"9";"1";"0";"435.1188";"-1.91";"NEUTRAL";"C16H20F3N5O4S";"Cn1cc(S(=O)(=O)[C@@](C)(F)C2CCN(C(=O)Nc3ccon3)CC2)c(C(F)F)n1";"NREKKBAMVWQRES-MRXNPFEDSA-N"
"CHEMBL2364603";"ACORAFLOXACIN HYDROCHLORIDE";"ACORAFLOXACIN HYDROCHLORIDE|AVAROFLOXACIN HYDROCHLORIDE|JNJ-32729463|JNJ-32729463-AAC|JNJ-32729463AAC|JNJ-Q2 HYDROCHLORIDE";"Small molecule";"2.0";"455.89";"";"";"2.96";"97.79";"6";"2";"0";"5";"N";"0.77";"5.52";"8.13";"-0.49";"-0.52";"2";"MOL";"0";"30";"7";"3";"0";"419.1657";"-0.18";"ACID";"C21H24ClF2N3O4";"COc1c(N2CCC/C(=C(\F)CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.Cl";"RDXCNSOGHLLWDV-YFMOEUEHSA-N"
"CHEMBL485";"CODEINE";"CODEINE|CODEINE MONOHYDRATE|CODEINUM|CODEINUM MONOHYDRICUM|Codeine|DEA NO. 9050|IDS-NC-005(SECT.-2)";"Small molecule";"4.0";"299.37";"55";"210";"1.50";"41.93";"4";"1";"0";"1";"N";"0.80";"13.78";"9.19";"1.34";"-0.45";"1";"MOL";"0";"22";"4";"1";"0";"299.1521";"2.27";"BASE";"C18H21NO3";"COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341";"OROGSEYTTFOCAN-DNJOTXNNSA-N"
"CHEMBL2106049";"CHARCOAL, ACTIVATED";"ACTIVATED CHARCOAL|AST 120|AST-120|CARBO VEGETABILIS|CARBON|CARBON, MEDICINAL|CHARCOAL|CHARCOAL, ACTIVATED|MEDICINAL CARBON|MEDICINAL CHARCOAL";"Small molecule";"3.0";"12.01";"";"";"0.08";"0.00";"0";"0";"0";"0";"Y";"0.35";"None";"None";"0.00";"0.00";"0";"MOL";"0";"1";"0";"0";"0";"12.0000";"0.00";"None";"C";"[C]";"OKTJSMMVPCPJKN-UHFFFAOYSA-N"
"CHEMBL1615438";"LEVOCABASTINE";"LEVOCABASTINE|LIVOSTIN DIRECT|R-50547";"Small molecule";"4.0";"420.53";"5";"41";"4.89";"64.33";"3";"1";"0";"4";"N";"0.76";"3.71";"10.32";"2.50";"2.50";"2";"MOL";"0";"31";"4";"1";"0";"420.2213";"-0.12";"ZWITTERION";"C26H29FN2O2";"C[C@@H]1CN([C@H]2CC[C@](C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)O)c1ccccc1";"ZCGOMHNNNFPNMX-KYTRFIICSA-N"
"CHEMBL2107175";"RANELIC ACID";"RANELIC ACID";"Small molecule";"4.0";"342.29";"";"";"-0.08";"176.23";"7";"4";"0";"8";"N";"0.50";"1.63";"None";"0.27";"-13.11";"1";"MOL";"0";"23";"10";"4";"0";"342.0158";"-0.73";"ACID";"C12H10N2O8S";"N#Cc1c(N(CC(=O)O)CC(=O)O)sc(C(=O)O)c1CC(=O)O";"DJSXNILVACEBLP-UHFFFAOYSA-N"
"CHEMBL434200";"TERTATOLOL";"ARTEX|ARTEXAL|PRENALEX|S-2395|SE-2395|TERTATOLOL|TERTATOLOL HYDROCHLORIDE";"Small molecule";"4.0";"295.45";"5";"12";"2.85";"41.49";"4";"2";"0";"5";"N";"0.88";"None";"9.76";"2.88";"0.58";"1";"MOL";"0";"20";"3";"2";"0";"295.1606";"-0.63";"BASE";"C16H25NO2S";"CC(C)(C)NCC(O)COc1cccc2c1SCCC2";"HTWFXPCUFWKXOP-UHFFFAOYSA-N"
"CHEMBL332750";"TETOMILAST";"OPC-6535|TETOMILAST";"Small molecule";"3.0";"370.43";"4";"4";"4.37";"81.54";"6";"1";"0";"7";"N";"0.67";"0.80";"4.17";"4.30";"0.98";"3";"MOL";"0";"26";"6";"1";"0";"370.0987";"-1.15";"ACID";"C19H18N2O4S";"CCOc1ccc(-c2nc(-c3cccc(C(=O)O)n3)cs2)cc1OCC";"XDBHURGONHZNJF-UHFFFAOYSA-N"
"CHEMBL1201239";"IODAMIDE";"B-4130|IODAMIDE|Jodomiron|SH 926|SH-926|Uromiro|Uromiron";"Small molecule";"4.0";"627.94";"4";"5";"2.79";"95.50";"3";"3";"1";"4";"N";"0.45";"2.28";"None";"2.60";"-0.92";"1";"MOL";"0";"21";"6";"3";"1";"627.7853";"-0.45";"ACID";"C12H11I3N2O4";"CC(=O)NCc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I";"VVDGWALACJEJKG-UHFFFAOYSA-N"
"CHEMBL3301625";"SPEBRUTINIB";"AVL-292|BTK INHIBITOR CC-292|CC-292|SPEBRUTINIB";"Small molecule";"2.0";"423.45";"43";"131";"4.25";"97.40";"7";"3";"0";"10";"N";"0.33";"13.88";"2.18";"4.13";"4.13";"3";"MOL";"0";"31";"8";"3";"0";"423.1707";"-1.45";"NEUTRAL";"C22H22FN5O3";"C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1";"KXBDTLQSDKGAEB-UHFFFAOYSA-N"
"CHEMBL3989686";"IFERANSERIN";"IFERANSERIN|Iferanserin|VEN-309";"Small molecule";"3.0";"348.49";"";"";"4.76";"32.34";"2";"1";"0";"6";"N";"0.76";"None";"9.49";"5.16";"3.08";"2";"MOL";"0";"26";"3";"1";"0";"348.2202";"-0.52";"BASE";"C23H28N2O";"CN1CCCC[C@H]1CCc1ccccc1NC(=O)/C=C/c1ccccc1";"UXIPFQUBOVWAQW-UEBLJOKOSA-N"
"CHEMBL67776";"PAQUINIMOD";"ABR-215757|PAQUINIMOD";"Small molecule";"2.0";"350.42";"1";"3";"3.47";"62.54";"4";"1";"0";"4";"N";"0.78";"6.28";"None";"2.91";"1.77";"3";"MOL";"0";"26";"5";"1";"0";"350.1630";"-0.83";"ACID";"C21H22N2O3";"CCc1cccc2c1c(O)c(C(=O)N(CC)c1ccccc1)c(=O)n2C";"DIKSYHCCYVYKRO-UHFFFAOYSA-N"
"CHEMBL3236549";"JNJ-39758979";"JNJ 39758979|JNJ-39758979|JNJ39758979";"Small molecule";"2.0";"221.31";"128";"229";"0.72";"81.06";"5";"2";"0";"2";"N";"0.77";"None";"9.83";"1.13";"-1.66";"1";"MOL";"0";"16";"5";"4";"0";"221.1640";"-1.18";"BASE";"C11H19N5";"CC(C)c1cc(N2CC[C@@H](N)C2)nc(N)n1";"COOGVHJHSCBOQT-MRVPVSSYSA-N"
"CHEMBL1257070";"FAROPENEM MEDOXOMIL";"A-0026|A0026|BAY-56-6854|FAROPENEM DALOXATE|FAROPENEM MEDOXOMIL|FROPENEM DALOXATE|SUN-A0026";"Small molecule";"3.0";"397.41";"9";"89";"0.89";"119.42";"9";"1";"0";"5";"N";"0.57";"None";"None";"0.23";"0.23";"1";"MOL";"0";"27";"9";"1";"0";"397.0831";"0.23";"NEUTRAL";"C17H19NO8S";"Cc1oc(=O)oc1COC(=O)C1=C([C@H]2CCCO2)S[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12";"JQBKWZPHJOEQAO-DVPVEWDBSA-N"
"CHEMBL2104688";"TIROPRAMIDE";"TIROPRAMIDE";"Small molecule";"3.0";"467.65";"";"";"4.40";"61.88";"4";"1";"0";"15";"N";"0.42";"None";"9.32";"4.72";"2.81";"2";"MOL";"0";"34";"6";"1";"0";"467.3148";"-1.08";"BASE";"C28H41N3O3";"CCCN(CCC)C(=O)C(Cc1ccc(OCCN(CC)CC)cc1)NC(=O)c1ccccc1";"FDBWMYOFXWMGEY-UHFFFAOYSA-N"
"CHEMBL253144";"CORTODOXONE";"11-DEOXYCORTISOL|11-DEOXYCORTISONE|11-DEOXYHYDROCORTISONE|17,21-DIHYDROXYPROGESTERONE|17-HYDROXY-11-DEOXYCORTICOSTERONE|17.ALPHA.-HYDROXYCORTEXONE|CORTEXOLONE|CORTIFEN|CORTISOL, 11-DEOXY-|CORTODOXONE|Cortodoxone|NSC-18317|REICHSTEIN'S SUBSTANCE S|SK&F 3050|SKF-3050|SUBSTANCE S";"Small molecule";"2.0";"346.47";"38";"89";"2.81";"74.60";"4";"2";"0";"2";"N";"0.81";"12.59";"None";"2.58";"2.58";"0";"MOL";"0";"25";"4";"2";"0";"346.2144";"2.08";"NEUTRAL";"C21H30O4";"C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO";"WHBHBVVOGNECLV-OBQKJFGGSA-N"
"CHEMBL1738699";"N6022";"N-6022|N6022";"Small molecule";"3.0";"414.47";"60";"86";"3.75";"103.14";"5";"2";"0";"7";"N";"0.48";"4.67";"6.07";"2.77";"1.41";"4";"MOL";"0";"31";"7";"3";"0";"414.1692";"-1.38";"ACID";"C24H22N4O3";"Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2ccnc2)cc1";"YVPGZQLRPAGKLA-UHFFFAOYSA-N"
"CHEMBL188921";"BUFLOMEDIL";"BUFLOMEDIL";"Small molecule";"4.0";"307.39";"117";"770";"2.77";"48.00";"5";"0";"0";"8";"N";"0.69";"None";"8.69";"1.88";"0.57";"1";"MOL";"0";"22";"5";"0";"0";"307.1784";"-0.24";"BASE";"C17H25NO4";"COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1";"OWYLAEYXIQKAOL-UHFFFAOYSA-N"
"CHEMBL1200599";"DIFENOXIN HYDROCHLORIDE";"DIFENOXIN HCL|DIFENOXIN HYDROCHLORIDE|DIFENOXINE HYDROCHLORIDE|R 15,403|R-15403";"Small molecule";"4.0";"461.00";"";"";"5.00";"64.33";"3";"1";"1";"7";"N";"0.58";"3.38";"9.41";"2.65";"2.65";"3";"MOL";"0";"32";"4";"1";"1";"424.2151";"-0.41";"ZWITTERION";"C28H29ClN2O2";"Cl.N#CC(CCN1CCC(C(=O)O)(c2ccccc2)CC1)(c1ccccc1)c1ccccc1";"VMIZTXDGZPTKIK-UHFFFAOYSA-N"
"CHEMBL1201043";"CEPHAPIRIN SODIUM";"BL-P 1322|BL-P-1322|CEFAPIRIN SODIUM|CEPHAPIRIN SODIUM|CEPHAPIRIN SODIUM SALT|Cefadyl|NSC-179171|SODIUM CEFAPIRIN";"Small molecule";"4.0";"445.45";"37";"63";"0.48";"125.90";"8";"2";"0";"7";"N";"0.37";"3.35";"4.99";"-2.05";"-4.17";"1";"MOL";"0";"28";"9";"2";"0";"423.0559";"-0.32";"ACID";"C17H16N3NaO6S2";"CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1.[Na+]";"VGEOUKPOQQEQSX-OALZAMAHSA-M"
"CHEMBL1651990";"FENTICONAZOLE";"FENTICONAZOLE";"Small molecule";"4.0";"455.41";"6";"25";"7.30";"27.05";"4";"0";"1";"8";"N";"0.28";"None";"6.48";"6.94";"6.90";"4";"MOL";"0";"30";"3";"0";"1";"454.0673";"-1.04";"NEUTRAL";"C24H20Cl2N2OS";"Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1";"ZCJYUTQZBAIHBS-UHFFFAOYSA-N"
"CHEMBL2107820";"DELPARANTAG";"DELPARANTAG|PMX 60056|PMX-60056";"Small molecule";"2.0";"1126.33";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1125.5971";"None";"None";"C56H79N13O12";"COc1ccc(NC(=O)[C@H](CCCCN)NC(=O)c2cc(NC(=O)[C@H](CCCCN)NC(=O)c3cc(NC(=O)[C@H](CCCCN)NC(=O)c4cc(NC(=O)[C@@H](N)CCCCN)ccc4OC)ccc3OC)ccc2OC)cc1C(N)=O";"PWFIFNGOPQUNIT-ITMZJIMRSA-N"
"CHEMBL448343";"LESOGABERAN";"AZD-3355|AZD3355|LESOGABERAN|Lesogaberan";"Small molecule";"2.0";"141.08";"1";"4";"-0.25";"63.32";"2";"2";"0";"3";"N";"0.53";"2.16";"8.92";"-2.80";"-2.81";"0";"MOL";"0";"8";"3";"3";"0";"141.0355";"-0.15";"ZWITTERION";"C3H9FNO2P";"NC[C@@H](F)C[PH](=O)O";"LJNUIEQATDYXJH-GSVOUGTGSA-N"
"CHEMBL4297474";"OBI-3424";"OBI 3424|OBI-3424|OBI3424|TH-3424";"Small molecule";"2.0";"460.43";"";"";"3.91";"105.00";"6";"0";"0";"9";"N";"0.24";"None";"None";"1.64";"1.64";"2";"MOL";"0";"32";"10";"0";"0";"460.1512";"-1.14";"NEUTRAL";"C21H25N4O6P";"C[C@@H](OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(Oc2cccc(C(=O)N(C)C)c2)c1";"NWGZZGNICQFUHV-OAHLLOKOSA-N"
"CHEMBL539666";"PIPERAQUINE PHOSPHATE";"PIPERAQUINE PHOSPHATE";"Small molecule";"2.0";"633.52";"3";"27";"5.42";"38.74";"6";"0";"2";"6";"N";"0.33";"None";"8.47";"5.27";"3.87";"4";"MOL";"0";"37";"6";"0";"2";"534.2066";"-0.88";"NEUTRAL";"C29H35Cl2N6O4P";"Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1.O=P(O)(O)O";"KATNPMSTHHZOTK-UHFFFAOYSA-N"
"CHEMBL4297661";"TARLOXOTINIB";"TARLOXOTINIB|TARLOXOTINIB CATION|TARLOXOTINIB ION";"Small molecule";"2.0";"601.87";"";"";"4.60";"140.76";"9";"2";"1";"9";"N";"0.12";"12.14";"4.68";"0.14";"0.14";"4";"MOL";"0";"38";"12";"2";"2";"600.0869";"-1.08";"NEUTRAL";"C24H24BrClN9O3+";"Cn1cnc([N+](=O)[O-])c1C[N+](C)(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(Cl)c(Br)c3)ncnc2cn1";"MUJMYVFVAWFUJL-SNAWJCMRSA-O"
"CHEMBL1908841";"LEVOLEUCOVORIN";"(6S)-LEUCOVORIN|(S)-LEUCOVORIN|KHAPZORY|L-FOLINIC ACID|LEVOFOLENE|LEVOFOLINIC ACID|LEVOLEUCOVORIN|LFP-754";"Small molecule";"4.0";"473.45";"1";"1";"-0.73";"219.84";"9";"7";"1";"10";"N";"0.21";"2.55";"4.67";"-3.76";"-8.79";"2";"MOL";"0";"34";"14";"8";"2";"473.1659";"0.20";"ACID";"C20H23N7O7";"Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O";"VVIAGPKUTFNRDU-STQMWFEESA-N"
"CHEMBL573352";"TAS-106";"2'-C-Ethynylcytidine|3'-C-Ethynylcytidine|TAS 106|TAS-106";"Small molecule";"2.0";"267.24";"75";"138";"-2.56";"130.83";"8";"4";"0";"2";"N";"0.43";"11.21";"None";"-2.65";"-2.65";"1";"MOL";"0";"19";"8";"5";"0";"267.0855";"1.37";"NEUTRAL";"C11H13N3O5";"C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O";"JFIWEPHGRUDAJN-DYUFWOLASA-N"
"CHEMBL538867";"PATIDEGIB";"FIN-5|IP-9|IP9 FREE BASE|IPI 926|IPI-926|IPI-926 FREE BASE|PATIDEGIB|Patidegib|SARIDEGIB";"Small molecule";"3.0";"504.78";"8";"23";"5.03";"67.43";"4";"2";"2";"2";"N";"0.52";"11.58";"9.99";"3.57";"1.18";"0";"MOL";"0";"35";"5";"2";"2";"504.3386";"1.79";"BASE";"C29H48N2O3S";"CC1=C2C[C@H]3[C@@H](CC[C@@H]4C[C@H](NS(C)(=O)=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C";"HZLFFNCLTRVYJG-WWGOJCOQSA-N"
"CHEMBL109648";"CLAZOSENTAN";"ACT-108475|AXV-034|AXV-034343|AXV-343434|CLAZOSENTAN|Clazosentan|Pivlaz|RO-61-1790|Ro 61-1790|VML-588";"Small molecule";"3.0";"577.58";"5";"8";"2.39";"200.11";"13";"3";"2";"11";"N";"0.21";"3.53";"3.08";"2.56";"0.40";"5";"MOL";"0";"41";"15";"3";"2";"577.1492";"-1.30";"ACID";"C25H23N9O6S";"COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccnc(-c3nnn[nH]3)c2)nc1OCCO";"LFWCJABOXHSRGC-UHFFFAOYSA-N"
"CHEMBL3426621";"RIPASUDIL";"RIPASUDIL";"Small molecule";"3.0";"323.39";"267";"300";"1.75";"62.30";"4";"1";"0";"2";"N";"0.91";"None";"8.20";"0.88";"0.02";"2";"MOL";"0";"22";"5";"1";"0";"323.1104";"-1.09";"NEUTRAL";"C15H18FN3O2S";"C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12";"QSKQVZWVLOIIEV-NSHDSACASA-N"
"CHEMBL292376";"TECALCET";"TECALCET";"Small molecule";"2.0";"303.83";"7";"21";"4.63";"21.26";"2";"1";"0";"7";"N";"0.75";"None";"9.54";"4.85";"2.74";"2";"MOL";"0";"21";"2";"1";"0";"303.1390";"-1.20";"BASE";"C18H22ClNO";"COc1cccc([C@@H](C)NCCCc2ccccc2Cl)c1";"ZVQUCWXZCKWZBP-CQSZACIVSA-N"
"CHEMBL88153";"CDC-801";"CC-1088|CDC-801|CDC801";"Small molecule";"2.0";"408.45";"4";"7";"3.23";"98.93";"5";"1";"0";"7";"N";"0.71";"None";"None";"2.65";"2.65";"2";"MOL";"0";"30";"7";"2";"0";"408.1685";"-0.25";"NEUTRAL";"C23H24N2O5";"COc1ccc(C(CC(N)=O)N2C(=O)c3ccccc3C2=O)cc1OC1CCCC1";"DDYUBCCTNHWSQM-UHFFFAOYSA-N"
"CHEMBL4110551";"SPH-3127";"SPH-3127|SPH3127";"Small molecule";"3.0";"444.54";"5";"21";"1.53";"110.61";"8";"2";"0";"8";"N";"0.59";"None";"7.73";"0.19";"-0.31";"2";"MOL";"0";"32";"10";"2";"0";"444.2485";"-1.34";"NEUTRAL";"C22H32N6O4";"COC(=O)NCCCn1nc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)c2ccc(C)nc21";"GRTDDIZIUSADLD-CRAIPNDOSA-N"
"CHEMBL562668";"OTENABANT";"CP-945,598|CP-945598|CP-945598-01|OTENABANT|Otenabant hydrochloride";"Small molecule";"3.0";"510.43";"43";"1054";"4.22";"101.96";"7";"2";"1";"6";"N";"0.40";"None";"8.97";"4.42";"2.85";"4";"MOL";"0";"35";"8";"3";"1";"509.1498";"-1.17";"BASE";"C25H25Cl2N7O";"CCNC1(C(N)=O)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1";"UNAZAADNBYXMIV-UHFFFAOYSA-N"
"CHEMBL2165326";"APROCITENTAN";"ACT-132577|APROCITENTAN|MACITENTAN METABOLITE M6";"Small molecule";"3.0";"546.20";"4";"8";"2.53";"142.21";"8";"2";"1";"8";"N";"0.41";"7.79";"3.26";"2.58";"2.45";"3";"MOL";"0";"29";"10";"3";"1";"543.9164";"-1.19";"NEUTRAL";"C16H14Br2N6O4S";"NS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1";"DKULOVKANLVDEA-UHFFFAOYSA-N"
"CHEMBL1201172";"IODAMIDE MEGLUMINE";"IODAMIDE MEGLUMINE|MEGLUMINE IODAMIDE INJECTION|MEGLUMINE SODIUM IODAMIDE INJECTION|RENOVUE-65|RENOVUE-DIP|Renovue";"Small molecule";"4.0";"823.16";"";"";"2.79";"95.50";"3";"3";"1";"4";"N";"0.45";"2.28";"None";"2.60";"-0.92";"1";"MOL";"0";"21";"6";"3";"1";"627.7853";"-0.45";"ACID";"C19H28I3N3O9";"CC(=O)NCc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO";"UYIPQECISAQMIU-WZTVWXICSA-N"
"CHEMBL2107751";"FLUORESCEIN LISICOL";"CHOLYL-LYSL-FLUORESCEIN|FLUORESCEIN LISICOL|NRL-972|NRL972";"Small molecule";"3.0";"926.14";"";"";"7.07";"227.14";"11";"9";"4";"12";"N";"0.05";"3.93";"None";"6.34";"3.12";"3";"MOL";"0";"66";"14";"9";"4";"925.4183";"1.04";"ACID";"C51H63N3O11S";"C[C@H](CCC(=O)N[C@@H](CCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C";"KHNJPPGHIWPDLG-DXNXUNFASA-N"
"CHEMBL1237082";"MECAMYLAMINE HYDROCHLORIDE";"Inversine|MECAMYLAMINE HCL|MECAMYLAMINE HYDROCHLORIDE|Mecamylamine chloride|NSC-757086";"Small molecule";"4.0";"203.76";"7";"12";"2.42";"12.03";"1";"1";"0";"1";"Y";"0.63";"None";"10.88";"2.37";"-0.67";"0";"MOL";"0";"12";"1";"1";"0";"167.1674";"1.56";"BASE";"C11H22ClN";"CNC1(C)C2CCC(C2)C1(C)C.Cl";"PKVZBNCYEICAQP-UHFFFAOYSA-N"
"CHEMBL2303617";"SPARTEINE SULFATE";"NSC-755834|SPARTEINE SULFATE|SPARTEINE SULFATE PENTAHYDRATE|SPARTEINE SULPHATE|SPARTEINUM SULPHURICUM|Sparteine Sulfate";"Small molecule";"4.0";"422.54";"8";"12";"2.35";"6.48";"2";"0";"0";"0";"Y";"0.63";"None";"9.16";"2.03";"0.04";"0";"MOL";"0";"17";"2";"0";"0";"234.2096";"0.61";"BASE";"C15H38N2O9S";"C1CCN2C[C@H]3C[C@H](CN4CCCC[C@@H]34)[C@H]2C1.O.O.O.O.O.O=S(=O)(O)O";"WNSDDGBLIALDPB-HTZKOJAYSA-N"
"CHEMBL1200852";"PENICILLIN V POTASSIUM";"ANTIBIOCIN|Beepen VK|Beepen-vk|Betapen-vk|LEDERCILLIN VK|NSC-757258|PENAPAR-VK|PENICILLIN POTASSIUM PHENOXYMETHYL|PENICILLIN V POTASSIUM|PENICILLIN V POTASSIUM SALT|PENICILLIN VK|PENICILLIN-VK|PHENOXYMETHYLPENICILLIN POTASSIUM|PHENOXYMETHYLPENICILLINUM KALICUM|POTASSIUM PENICILLIN V|PRIMCILLIN|Pen-vee K|Penicillin VK|Pfizerpen Vk|Phenoxymethylpenicillin K|UTICILLIN VK|V-Cillin-K|V-cillin K|VAMOSYN|VEETIDS '125'|VEETIDS '250'|VEETIDS '500'|Veetids";"Small molecule";"4.0";"388.49";"10";"16";"0.70";"95.94";"5";"2";"0";"5";"N";"0.76";"3.39";"None";"0.76";"-2.64";"1";"MOL";"0";"24";"7";"2";"0";"350.0936";"0.07";"ACID";"C16H17KN2O5S";"CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[K+]";"HCTVWSOKIJULET-LQDWTQKMSA-M"
"CHEMBL48361";"DABIGATRAN";"BIBR 953 ZW|BIBR-953|BIBR-953-ZW|DABIGATRAN|PRADAXA (DABIGATRAN)|Pradaxa";"Small molecule";"3.0";"471.52";"28";"81";"2.99";"150.22";"7";"4";"0";"9";"N";"0.22";"3.18";"12.52";"0.08";"0.08";"4";"MOL";"0";"35";"10";"5";"0";"471.2019";"-1.54";"ZWITTERION";"C25H25N7O3";"Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccccn3)ccc21";"YBSJFWOBGCMAKL-UHFFFAOYSA-N"
"CHEMBL3260505";"MBX-2982";"MBX-2982";"Small molecule";"2.0";"448.56";"17";"31";"3.43";"94.74";"10";"0";"0";"7";"N";"0.42";"None";"3.09";"3.53";"3.53";"4";"MOL";"0";"32";"9";"0";"0";"448.1794";"-2.34";"NEUTRAL";"C22H24N8OS";"CCc1cnc(N2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1";"NFTMKHWBOINJGM-UHFFFAOYSA-N"
"CHEMBL34412";"LOMETREXOL";"LOMETREXOL|LY264618";"Small molecule";"2.0";"443.46";"20";"106";"0.62";"187.50";"7";"6";"1";"9";"N";"0.32";"3.34";"None";"0.67";"-5.94";"2";"MOL";"0";"32";"11";"7";"2";"443.1805";"0.33";"ACID";"C21H25N5O6";"Nc1nc2c(c(=O)[nH]1)C[C@@H](CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2";"ZUQBAQVRAURMCL-DOMZBBRYSA-N"
"CHEMBL3544984";"TRADIPITANT";"LY-686017|LY686017|TRADIPITANT|Tradipitant|VLY-686";"Small molecule";"3.0";"587.91";"";"";"7.37";"73.56";"6";"0";"2";"6";"N";"0.15";"None";"4.17";"7.11";"7.11";"5";"MOL";"0";"41";"6";"0";"2";"587.0948";"-1.30";"NEUTRAL";"C28H16ClF6N5O";"O=C(c1ccccc1Cl)c1cccnc1-c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccncc1";"CAVRKWRKTNINFF-UHFFFAOYSA-N"
"CHEMBL1201167";"CARVEDILOL PHOSPHATE";"CARVEDILOL PHOSPHATE|CARVEDILOL PHOSPHATE HEMIHYDRATE|CARVEDILOL PHOSPHATE HYDRATE|COREG CR|SK&F-105517-D|SKF 105517D|SKF-105517D";"Small molecule";"4.0";"504.48";"";"";"3.74";"75.74";"5";"3";"0";"10";"N";"0.35";"None";"8.74";"3.42";"2.07";"4";"MOL";"0";"30";"6";"3";"0";"406.1893";"-0.12";"BASE";"C24H29N2O8P";"COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12.O=P(O)(O)O";"XCPXNPBILMXKNX-UHFFFAOYSA-N"
"CHEMBL1616951";"CANRENOATE";"CANRENOIC ACID";"Small molecule";"4.0";"358.48";"";"";"3.89";"74.60";"3";"2";"0";"3";"N";"0.80";"4.48";"None";"2.93";"0.11";"0";"MOL";"0";"26";"4";"2";"0";"358.2144";"2.38";"ACID";"C22H30O4";"C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCC(=O)O";"PBKZPPIHUVSDNM-WNHSNXHDSA-N"
"CHEMBL2107331";"DEXTOFISOPAM";"DEXTOFISOPAM|R-TOFISOPAM";"Small molecule";"2.0";"382.46";"1";"2";"4.44";"61.64";"6";"0";"0";"6";"N";"0.74";"None";"None";"3.83";"3.83";"2";"MOL";"0";"28";"6";"0";"0";"382.1893";"-0.04";"NEUTRAL";"C22H26N2O4";"CC[C@H]1C(C)=NN=C(c2ccc(OC)c(OC)c2)c2cc(OC)c(OC)cc21";"RUJBDQSFYCKFAA-HNNXBMFYSA-N"
"CHEMBL35033";"EMIVIRINE";"Coactinon|EMIVIRINE|MKC-442";"Small molecule";"2.0";"302.37";"12";"121";"2.24";"64.09";"4";"1";"0";"6";"N";"0.89";"10.23";"None";"2.77";"2.77";"2";"MOL";"0";"22";"5";"1";"0";"302.1630";"-0.49";"NEUTRAL";"C17H22N2O3";"CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O";"MLILORUFDVLTSP-UHFFFAOYSA-N"
"CHEMBL3989647";"TICARCILLIN MONOSODIUM";"TICARCILLIN MONOSODIUM|TICARCILLIN MONOSODIUM MONOHYDRATE";"Small molecule";"3.0";"424.43";"";"";"0.55";"124.01";"6";"3";"0";"5";"N";"0.50";"3.09";"None";"0.60";"-5.97";"1";"MOL";"0";"25";"8";"3";"0";"384.0450";"0.13";"ACID";"C15H17N2NaO7S2";"CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)[O-].O.[Na+]";"BVGLWBKHBMAPKY-QBGWIPKPSA-M"
"CHEMBL3707247";"OZANIMOD";"OZANIMOD|RPC-1063|RPC1063";"Small molecule";"4.0";"404.47";"45";"175";"3.63";"104.20";"7";"2";"0";"7";"N";"0.62";"None";"8.96";"3.96";"2.39";"3";"MOL";"0";"30";"7";"2";"0";"404.1848";"-1.07";"BASE";"C23H24N4O3";"CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCO)no2)cc1C#N";"XRVDGNKRPOAQTN-FQEVSTJZSA-N"
"CHEMBL1200936";"PENICILLIN G PROCAINE";"BENZYLPENICILLIN PROCAINE|CRYSTICILLIN A.S.|Crysticillin|DURACILLIN A.S.|Duracillin|PENICILLIN G PROCAINE|PFIZERPEN-AS|PROCAINE PENICILLIN|PROCAINE PENICILLIN G|PROCAINE PENICILLIN G MONOHYDRATE|PROCAINI BENZYLPENICILLINUM|Pfizerpen|Procaine Benzylpenicillin|Procaine Penicillin|Wycillin";"Small molecule";"4.0";"588.73";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"570.2512";"None";"None";"C29H40N4O7S";"CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.CCN(CC)CCOC(=O)c1ccc(N)cc1.O";"KZDCMKVLEYCGQX-UDPGNSCCSA-N"
"CHEMBL177367";"SILVER NITRATE";"ARGENTI NITRAS|ARGENTUM NITRICUM|AVOCA|CAUSTIC|NSC-135800|SILVER NIT CAUSTIC|SILVER NITRATE|SILVER NITRATE, TOUGHENED|Silver Nitrate|TOUGHENED SILVER NITRATE";"Small molecule";"4.0";"169.87";"22";"68";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"168.8929";"None";"None";"AgNO3";"O=[N+]([O-])[O-].[Ag+]";"SQGYOTSLMSWVJD-UHFFFAOYSA-N"
"CHEMBL415049";"BARASERTIB";"AZD 1152|AZD-1152|AZD1152|BARASERTIB|BARASERTIB (WHO-DD)|Barasertib";"Small molecule";"3.0";"587.55";"315";"396";"3.62";"174.82";"9";"5";"1";"15";"N";"0.10";"1.12";"9.49";"1.42";"0.57";"4";"MOL";"0";"41";"13";"5";"2";"587.2057";"-1.42";"ZWITTERION";"C26H31FN7O6P";"CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(=O)(O)O";"GBJVVSCPOBPEIT-UHFFFAOYSA-N"
"CHEMBL1201765";"FESOTERODINE FUMARATE";"FESOTERODINE FUMARATE|SPM 8272|SPM 907|SPM-8272|SPM-907|TOVIAZ";"Small molecule";"4.0";"527.66";"6";"8";"5.38";"49.77";"4";"1";"1";"10";"N";"0.42";"None";"10.64";"5.70";"2.65";"2";"MOL";"0";"30";"4";"1";"1";"411.2773";"-0.01";"BASE";"C30H41NO7";"CC(C)C(=O)Oc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1.O=C(O)/C=C/C(=O)O";"MWHXMIASLKXGBU-RNCYCKTQSA-N"
"CHEMBL471498";"MITIGLINIDE";"MITIGLINIDE";"Small molecule";"3.0";"315.41";"5";"15";"2.97";"57.61";"2";"1";"0";"5";"N";"0.91";"4.62";"None";"2.92";"0.22";"1";"MOL";"0";"23";"4";"1";"0";"315.1834";"-0.16";"ACID";"C19H25NO3";"O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1";"WPGGHFDDFPHPOB-BBWFWOEESA-N"
"CHEMBL2107763";"ODIPARCIL";"ODIPARCIL";"Small molecule";"2.0";"324.35";"1";"2";"0.64";"100.13";"7";"3";"0";"2";"N";"0.70";"12.60";"None";"0.59";"0.59";"2";"MOL";"0";"22";"6";"3";"0";"324.0668";"0.36";"NEUTRAL";"C15H16O6S";"Cc1cc(=O)oc2cc(O[C@@H]3SC[C@@H](O)[C@H](O)[C@H]3O)ccc12";"JRHNIQQUVJOPQC-AQNFWKISSA-N"
"CHEMBL107";"COLCHICINE";"(-)-COLCHICINE|COLCHCINE|COLCHICINE|COLCHICINUM|COLCHINEOS|COLCHISOL|COLCRYS|Colchicine|GLOPERBA|MITIGARE|NSC-757";"Small molecule";"4.0";"399.44";"443";"4847";"2.87";"83.09";"6";"1";"0";"5";"N";"0.83";"None";"None";"1.46";"1.46";"2";"MOL";"0";"29";"7";"1";"0";"399.1682";"0.75";"NEUTRAL";"C22H25NO6";"COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2";"IAKHMKGGTNLKSZ-INIZCTEOSA-N"
"CHEMBL1256137";"CYSTEAMINE HYDROCHLORIDE";"CI-9148|CYSTADROPS|CYSTARAN|CYSTEAMINE HCL|CYSTEAMINE HYDROCHLORIDE|MERCAPTAMINE HYDROCHLORIDE|NSC-21116|NSC-25116|NSC-758692";"Small molecule";"4.0";"113.61";"77";"106";"-0.13";"26.02";"2";"2";"0";"1";"Y";"0.42";"9.42";"10.40";"-0.42";"-2.20";"0";"MOL";"0";"4";"1";"2";"0";"77.0299";"0.18";"BASE";"C2H8ClNS";"Cl.NCCS";"OGMADIBCHLQMIP-UHFFFAOYSA-N"
"CHEMBL1096380";"PLINABULIN";"NPI-2358|PLINABULIN";"Small molecule";"3.0";"336.40";"51";"313";"0.74";"94.40";"3";"3";"0";"2";"N";"0.64";"7.05";"6.23";"1.81";"1.67";"3";"MOL";"0";"25";"6";"3";"0";"336.1586";"0.24";"NEUTRAL";"C19H20N4O2";"CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O";"UNRCMCRRFYFGFX-TYPNBTCFSA-N"
"CHEMBL1762621";"BARDOXOLONE METHYL";"BARDOXOLONE METHYL|BARDOXOLONE METHYL ESTER|Bardoxolone Methyl|CDDO-METHYL ESTER|CDDO-Me|NSC 713200|NSC-713200|RTA 402|RTA-402";"Small molecule";"3.0";"505.70";"102";"306";"6.38";"84.23";"5";"0";"2";"1";"N";"0.39";"None";"None";"6.55";"6.55";"0";"MOL";"0";"37";"5";"0";"2";"505.3192";"2.23";"NEUTRAL";"C32H43NO4";"COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2";"WPTTVJLTNAWYAO-KPOXMGGZSA-N"
"CHEMBL1823241";"DINALBUPHINE SEBACATE";"DINALBUPHINE SEBACATE|NALBUPHINE SEBACATE|NALDEBAIN|SEBACOYLDINALBUPHINE";"Small molecule";"2.0";"881.12";"1";"1";"5.95";"158.46";"12";"4";"3";"15";"N";"0.09";"13.17";"10.11";"5.94";"1.19";"2";"MOL";"0";"64";"12";"4";"3";"880.4874";"0.71";"BASE";"C52H68N2O10";"O=C(CCCCCCCCC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314)Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314";"ALOIOAGKUOQNID-ITCIXCFHSA-N"
"CHEMBL19490";"ZOMEPIRAC";"ZOMEPIRAC";"Small molecule";"4.0";"291.73";"29";"572";"2.85";"59.30";"3";"1";"0";"4";"N";"0.88";"3.83";"None";"3.33";"0.08";"2";"MOL";"0";"20";"4";"1";"0";"291.0662";"-0.65";"ACID";"C15H14ClNO3";"Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1";"ZXVNMYWKKDOREA-UHFFFAOYSA-N"
"CHEMBL1593558";"DEBRISOQUIN SULFATE";"DEBRISOQUIN SULFATE|DEBRISOQUIN SULPHATE|DEBRISOQUINE SULFATE|Declinax|NSC-139330|RO 5-3307/1";"Small molecule";"4.0";"448.55";"23";"31";"0.94";"53.11";"1";"2";"0";"0";"Y";"0.46";"None";"12.47";"1.07";"-1.35";"1";"MOL";"0";"13";"3";"3";"0";"175.1109";"-0.75";"BASE";"C20H28N6O4S";"N=C(N)N1CCc2ccccc2C1.N=C(N)N1CCc2ccccc2C1.O=S(=O)(O)O";"CAYGYVYWRIHZCQ-UHFFFAOYSA-N"
"CHEMBL3142541";"BUTAMBEN PICRATE";"ABBOTT-34842|BUTAMBEN PICRATE";"Small molecule";"4.0";"615.60";"";"";"2.23";"52.32";"3";"1";"0";"4";"N";"0.45";"None";"2.76";"2.47";"2.47";"1";"MOL";"0";"14";"3";"2";"0";"193.1103";"-0.25";"NEUTRAL";"C28H33N5O11";"CCCCOC(=O)c1ccc(N)cc1.CCCCOC(=O)c1ccc(N)cc1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1";"ATAGSVCDFKGYPE-UHFFFAOYSA-N"
"CHEMBL367149";"DOCONEXENT";"22:6 N-3|C22:6 (N-3)|CERVONIC ACID|DOCONEXENT|DOCOSAHEAENOIC-ACID|DOCOSAHEXAENOATE|DOCOSAHEXAENOIC ACID|DOCOSAHEXAENOIC ACID (C22:6 N3)|DOCOSAHEXANOIC ACID|OMEGA-3 MARINE TRIGLYCERIDES";"Small molecule";"3.0";"328.50";"55";"139";"6.55";"37.30";"1";"1";"1";"14";"N";"0.37";"4.89";"None";"6.75";"4.28";"0";"MOL";"0";"24";"2";"1";"1";"328.2402";"1.02";"ACID";"C22H32O2";"CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O";"MBMBGCFOFBJSGT-KUBAVDMBSA-N"
"CHEMBL796";"METHYLPHENIDATE";"COTEMPLA XR-ODT|Concerta|Daytrana|METHYLPHENIDATE|METHYLPHENIDATE EXTENDED RELEASE|Methylin|PRC-063|THREO-DL-METHYLPHENIDATE";"Small molecule";"4.0";"233.31";"33";"106";"2.09";"38.33";"3";"1";"0";"3";"Y";"0.81";"None";"9.09";"2.25";"0.57";"1";"MOL";"0";"17";"3";"1";"0";"233.1416";"0.18";"BASE";"C14H19NO2";"COC(=O)C(c1ccccc1)C1CCCCN1";"DUGOZIWVEXMGBE-UHFFFAOYSA-N"
"CHEMBL1213136";"PILOCARPINE NITRATE";"NSC-757282|PILOC NIT|PILOCARPINE MONONITRATE|PILOCARPINE NITRATE|PILOCARPINE SUBNITRATE|PILOCARPINI NITRAS|PILOCARPINUM NITRICUM|Pilagan";"Small molecule";"4.0";"271.27";"12";"19";"1.16";"44.12";"4";"0";"0";"3";"N";"0.70";"None";"6.37";"0.95";"0.92";"1";"MOL";"0";"15";"4";"0";"0";"208.1212";"1.25";"NEUTRAL";"C11H17N3O5";"CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C.O=[N+]([O-])O";"PRZXEPJJHQYOGF-GNAZCLTHSA-N"
"CHEMBL1453317";"DIETHYLTOLUAMIDE";"DEET|DEET N,N-DIETHYL-META-TOLUAMIDE|DIETHYL TOLUAMIDE|DIETHYLTOLUAMIDE|DIETHYLTOLUAMIDUM|ENT-20218|ENT-22542|N,N-DIETHYL 3-METHYL BENZAMIDE|NSC-33840|ORISTAR DEET";"Small molecule";"4.0";"191.27";"22";"99";"2.48";"20.31";"1";"0";"0";"3";"Y";"0.72";"None";"None";"2.50";"2.50";"1";"MOL";"0";"14";"2";"0";"0";"191.1310";"-1.94";"NEUTRAL";"C12H17NO";"CCN(CC)C(=O)c1cccc(C)c1";"MMOXZBCLCQITDF-UHFFFAOYSA-N"
"CHEMBL1054";"TRICHLORMETHIAZIDE";"Metahydrin|NSC-61560|Naqua|TRICHLOREX|TRICHLORMAS|TRICHLORMETHIAZIDE|TRICHLOROMETHIAZIDE|Trichlormethiazide";"Small molecule";"4.0";"380.66";"127";"342";"0.82";"118.36";"5";"3";"0";"2";"N";"0.66";"8.32";"None";"0.97";"0.93";"1";"MOL";"0";"20";"7";"4";"0";"378.9022";"-1.17";"NEUTRAL";"C8H8Cl3N3O4S2";"NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O";"LMJSLTNSBFUCMU-UHFFFAOYSA-N"
"CHEMBL1201244";"ROCURONIUM";"ROCURONIUM|ROCURONIUM CATION|ROCURONIUM ION";"Small molecule";"4.0";"529.79";"16";"43";"4.41";"59.00";"5";"1";"1";"5";"N";"0.32";"None";"7.96";"-0.33";"-1.00";"0";"MOL";"0";"38";"6";"1";"1";"529.4000";"1.53";"NEUTRAL";"C32H53N2O4+";"C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1";"YXRDKMPIGHSVRX-OOJCLDBCSA-N"
"CHEMBL2146124";"CEFUROXIME SODIUM";"BRITACEF|CEFUROXIME|CEFUROXIME SODIUM|CEFUROXIME SODIUM SALT|Kefurox|SODIUM CEFUROXIME|Zinacef";"Small molecule";"4.0";"446.37";"20";"24";"-0.54";"173.76";"9";"3";"0";"7";"N";"0.30";"2.96";"None";"-0.90";"-4.38";"1";"MOL";"0";"29";"12";"4";"1";"424.0689";"0.09";"ACID";"C16H15N4NaO8S";"CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@H]12)c1ccco1.[Na+]";"URDOHUPGIOGTKV-JTBFTWTJSA-M"
"CHEMBL284616";"CHLOROGENIC ACID";"5-CQA|CHLOROGENIC ACID|CP CHLOROGENIC ACID|HERIGUARD|NSC-407296|NSC-70861|TRANS-5-O-CAFFEOYLQUINIC ACID|TRANS-CAFFEIC ACID 5-O-D-QUINATE|TRANS-CHLOROGENIC ACID";"Small molecule";"2.0";"354.31";"83";"232";"-0.65";"164.75";"8";"6";"1";"4";"N";"0.23";"3.33";"None";"-0.27";"-3.69";"1";"MOL";"0";"25";"9";"6";"1";"354.0951";"2.25";"ACID";"C16H18O9";"O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O";"CWVRJTMFETXNAD-JUHZACGLSA-N"
"CHEMBL3186993";"HYDROXYZINE HYDROCHLORIDE";"Atarax|HYDROXIZINE CHLORIDE|HYDROXYZINE|HYDROXYZINE DIHYDROCHLORIDE|HYDROXYZINE HYDROCHLORIDE|ORGATRAX|UCERAX|Vistaril";"Small molecule";"4.0";"447.83";"28";"1016";"3.06";"35.94";"4";"1";"0";"8";"N";"0.72";"None";"7.45";"3.41";"3.09";"2";"MOL";"0";"26";"4";"1";"0";"374.1761";"-1.17";"NEUTRAL";"C21H29Cl3N2O2";"Cl.Cl.OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1";"ANOMHKZSQFYSBR-UHFFFAOYSA-N"
"CHEMBL1451116";"IODOFORM";"IODOFORM|IODOFORMUM|NSC-26251";"Small molecule";"4.0";"393.73";"18";"20";"2.58";"0.00";"0";"0";"0";"0";"N";"0.44";"None";"None";"4.65";"4.65";"0";"MOL";"0";"4";"0";"0";"0";"393.7212";"-0.04";"None";"CHI3";"IC(I)I";"OKJPEAGHQZHRQV-UHFFFAOYSA-N"
"CHEMBL1899506";"TIPEPIDINE";"AT 327|AT-327|CR-662|CRJ662|TIPEPIDINE|TIPEPIDINE HIBENZATE";"Small molecule";"2.0";"275.44";"2";"4";"4.34";"3.24";"3";"0";"0";"2";"N";"0.79";"None";"7.84";"4.00";"3.42";"2";"MOL";"0";"18";"1";"0";"0";"275.0802";"-0.72";"NEUTRAL";"C15H17NS2";"CN1CCCC(=C(c2cccs2)c2cccs2)C1";"JWIXXNLOKOAAQT-UHFFFAOYSA-N"
"CHEMBL655";"MIDAZOLAM";"MIDAZOLAM|MIDAZOLAM CIV|MIDAZOLAM IN 0.8% SODIUM CHLORIDE|MIDAZOLAM IN 0.9% SODIUM CHLORIDE|NAYZILAM|USL-261|USL261";"Small molecule";"4.0";"325.77";"54";"365";"4.32";"30.18";"3";"0";"0";"1";"N";"0.65";"None";"6.19";"3.97";"3.95";"3";"MOL";"0";"23";"3";"0";"0";"325.0782";"-0.60";"NEUTRAL";"C18H13ClFN3";"Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2";"DDLIGBOFAVUZHB-UHFFFAOYSA-N"
"CHEMBL1200712";"EVANS BLUE";"AZOVAN BLUE|AZOVAN SODIUM|DIRECT BLUE 53 TETRASODIUM SALT|DYE EVANS BLUE|EVAN'S BLUE|EVANS BLUE|Evans blue|NSC-8680";"Small molecule";"4.0";"960.82";"20";"65";"6.67";"359.42";"16";"8";"4";"9";"N";"0.04";"-3.48";"0.83";"-2.69";"-3.61";"6";"MOL";"0";"58";"20";"10";"4";"872.0546";"-0.18";"ACID";"C34H24N6Na4O14S4";"Cc1cc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c4c3O)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c2c1O.[Na+].[Na+].[Na+].[Na+]";"ATNOAWAQFYGAOY-GPTZEZBUSA-J"
"CHEMBL1201011";"QUINAPRIL HYDROCHLORIDE";"ACCUPRO|Accupril|CI 906|CI-906|NSC-758222|QUINAPRIL HCL|QUINAPRIL HYDROCHLORIDE|QUINIL";"Small molecule";"4.0";"474.99";"14";"22";"2.57";"95.94";"5";"2";"0";"9";"N";"0.58";"3.70";"5.20";"1.96";"0.31";"2";"MOL";"0";"32";"7";"2";"0";"438.2155";"-0.32";"ACID";"C25H31ClN2O5";"CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O.Cl";"IBBLRJGOOANPTQ-JKVLGAQCSA-N"
"CHEMBL1399";"ANASTROZOLE";"ANASTROZOLE|Arimidex|ICI D1033|ICI-D1033|NASTROSA|NSC-719344|NSC-759855|RVG-106400|ZD-1033|ZD1033";"Small molecule";"4.0";"293.37";"132";"998";"2.93";"78.29";"5";"0";"0";"4";"N";"0.87";"None";"2.00";"3.03";"3.03";"2";"MOL";"0";"22";"5";"0";"0";"293.1640";"-1.33";"NEUTRAL";"C17H19N5";"CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1";"YBBLVLTVTVSKRW-UHFFFAOYSA-N"
"CHEMBL532";"ERYTHROMYCIN";"A/T/S|AKNE-MYCIN|AKNEMYCIN PLUS|Benzamycin|Bristamycin|C-SOLVE-2|E-BASE|E-Base|E-GLADES|E-Glades|E-Mycin|E-SOLVE 2|E-mycin|ERY-TAB|ERYACNE 2|ERYACNE 4|ERYC 125|ERYC SPRINKLES|ERYCETTE|ERYMAX SPRINKLE|ERYTHRA-DERM|ERYTHRO-STATIN|ERYTHROMYCIN|ERYTHROMYCIN ESTOLATE IMPURITY, FREE ERYTHROMYCIN-|Emgel|Eryc|Eryderm|Erygel|Erymax|Erypar|Erythro 200|Erythro-Statin|Erythrocin|Erythromycin|Gallimycin|ISOTREXIN|Ilotycin|J01FA01|KERYMAX|NSC-55929|OFTALMOLOSA CUSI ERITROMICINA|PAEDIATHROCIN|PCE|Pfizer-E|R-P MYCIN|RETCIN|ROBIMYCIN|ROMMIX 250 EC|ROMMIX 500 EC|SANSAC|STATICIN|STIEMYCIN|T-STAT|TILORYTH|Wyamycin|ZINERYT";"Small molecule";"4.0";"733.94";"315";"4315";"1.79";"193.91";"14";"5";"2";"7";"N";"0.24";"12.45";"8.38";"2.60";"1.57";"0";"MOL";"0";"51";"14";"5";"2";"733.4612";"1.89";"NEUTRAL";"C37H67NO13";"CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O";"ULGZDMOVFRHVEP-RWJQBGPGSA-N"
"CHEMBL1616008";"SPK-843";"";"Small molecule";"3.0";"1282.58";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1281.7247";"None";"None";"C67H103N5O19";"CNc1ccc(C(=O)CC(O)CC[C@H](C)C2OC(=O)C[C@H](O)CC(=O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(=O)NCCN(C)C)[C@H](C[C@@H](O[C@@H]4O[C@H](C)[C@@H](O)[C@H](NC(=O)CN(C)C)[C@@H]4O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C2C)O3)cc1";"UJGVOBAKMNJQEV-SBUJTFOESA-N"
"CHEMBL1200550";"ANTAZOLINE PHOSPHATE";"ANTAZOLINE PHOSPHATE|NSC-755865";"Small molecule";"4.0";"363.35";"9";"21";"2.69";"27.63";"3";"1";"0";"5";"N";"0.90";"None";"9.24";"2.88";"1.13";"2";"MOL";"0";"20";"3";"1";"0";"265.1579";"-0.67";"BASE";"C17H22N3O4P";"O=P(O)(O)O.c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1";"DUIGUKRYYAGJAF-UHFFFAOYSA-N"
"CHEMBL265502";"SURAMIN";"FARMA|FARMA-939|FOURNEAU|METARET|NAGANOL|NSC-34936|SURAMIN|SURAMINE";"Small molecule";"3.0";"1297.30";"195";"489";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1296.0469";"None";"None";"C51H40N6O23S6";"Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc3C)c2)c1";"FIAFUQMPZJWCLV-UHFFFAOYSA-N"
"CHEMBL1200809";"AZELASTINE HYDROCHLORIDE";"A-5610|ASTEPRO|ASTEPRO ALLERGY|AZELASTINE HCL|AZELASTINE HYDROCHLORIDE|Astelin|CHILDREN'S ASTEPRO ALLERGY|E-0659|OPTILAST|Optivar|RHINOLAST|RHINOLAST ALLERGY|W-2979M";"Small molecule";"4.0";"418.37";"52";"1161";"4.30";"38.13";"4";"0";"0";"3";"N";"0.68";"None";"8.88";"4.04";"2.55";"3";"MOL";"0";"27";"4";"0";"0";"381.1608";"-1.06";"BASE";"C22H25Cl2N3O";"CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1.Cl";"YEJAJYAHJQIWNU-UHFFFAOYSA-N"
"CHEMBL521";"IBUPROFEN";"ACHES-N-PAIN|ADVIL LIQUI-GELS|ADVIL MIGRAINE LIQUI-GELS|ANADIN JOINT PAIN|ANADIN LIQUIFAST|ANADIN PERIOD PAIN RELIEF|ANADIN ULTRA|APSIFEN|APSIFEN-F|ARTHROFEN 200|ARTHROFEN 400|ARTHROFEN 600|Advil|BRUFEN RET|BURANA|CALDOLOR|CAP-PROFEN|CHILDREN'S ADVIL|CHILDREN'S ADVIL-FLAVORED|CHILDREN'S ELIXSURE|CHILDREN'S IBUPROFEN|CHILDREN'S MOTRIN|CO-OP|CODAFEN CONTINUS|CUPROFEN FOR CHILD|CUPROFEN PLUS|DEEP RELIEF|EBUFAC|FEMAFEN|FENBID|FENBID FTE|FENPAED|FEVERFEN|FLEXIMEX|IB-100|IBU-SLO|IBU-TAB|IBU-TAB 200|IBUCALM|IBUDERM|IBUFAC|IBUGEL|IBUGEL FTE|IBULAR|IBULEVE|IBUMED|IBUMETIN|IBUMOUSSE|IBUPRIN|IBUPROFEN|IBUPROFENUM|IBUPROHM|IBUSPRAY|IBUTIME|INABRIN|INFANT'S ADVIL|INOVEN|IP-82|ISISFEN|JUNIFEN|JUNIOR STRENGTH ADVIL|JUNIOR STRENGTH IBUPROFEN|JUNIOR STRENGTH MOTRIN|LIDIFEN|LIDIFEN-F|LOBUFEN|M01AE01|MANDAFEN|MANORFEN|MAXA-GESIC|MEDIPREN|MIDOL|MIDOL LIQUID GELS|MIGRAFEN|MOTRIN IB|MOTRIN MIGRAINE PAIN|Motrin|NOVAPRIN|NSC-256857|NUPRIN|NUROFEN 400|NUROFEN BACK PAIN SR|NUROFEN CHILD|NUROFEN FOR CHILD|NUROFEN PLUS|NUROFEN RECOVERY|NUROFEN SINUS|NUROFEN SOLB|ORBIFEN|PACIFENE|PAXOFEN|PEDEA|PEDIATRIC ADVIL|PHENSIC|PHOR PAIN|PHORPAIN|PHORPAIN MAX STRGH|PROFEN|PROFLEX|PROFLEX SR|RD 13621|RELCOFEN|RIMAFEN|RUFEN|SECLODIN|SUSPREN|TAB-PROFEN|U-18,573|U-18573";"Small molecule";"4.0";"206.28";"328";"3864";"3.07";"37.30";"1";"1";"0";"4";"N";"0.82";"4.85";"None";"3.84";"1.34";"1";"MOL";"0";"15";"2";"1";"0";"206.1307";"0.14";"ACID";"C13H18O2";"CC(C)Cc1ccc(C(C)C(=O)O)cc1";"HEFNNWSXXWATRW-UHFFFAOYSA-N"
"CHEMBL1320667";"VGX-1027";"GIT 27|GIT-027|GIT-27|GLS 1027|GLS-1027|GLS1027|VGX 1027|VGX-1027|VGX1027|ZENUZOLAC";"Small molecule";"2.0";"205.21";"7";"9";"1.65";"58.89";"3";"1";"0";"3";"Y";"0.82";"4.13";"2.97";"1.34";"-1.47";"1";"MOL";"0";"15";"4";"1";"0";"205.0739";"-0.36";"ACID";"C11H11NO3";"O=C(O)CC1CC(c2ccccc2)=NO1";"MUFJHYRCIHHATF-UHFFFAOYSA-N"
"CHEMBL1126";"PENICILLIN G SODIUM";"BENZYL PENICILLIN SODIUM|BENZYLPENICILLIN SODIUM|BENZYLPENICILLINUM NATRICUM|CRYSTAPEN|E706|ETHACILLIN|MONOCILLIN|NSC-402815|PENICILLIN G SODIUM|PENICILLIN G SODIUM SALT|PENICILLIN G SODIUM, CRYSTALLINE|PENICILLIN SODIUM|PENICILLINUM|Penicillin G Sodium|SODIUM BENZYLPENICILLINOATE";"Small molecule";"4.0";"356.38";"26";"69";"0.86";"86.71";"4";"2";"0";"4";"N";"0.80";"3.53";"None";"1.08";"-2.29";"1";"MOL";"0";"23";"6";"2";"0";"334.0987";"0.34";"ACID";"C16H17N2NaO4S";"CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+]";"FCPVYOBCFFNJFS-LQDWTQKMSA-M"
"CHEMBL1521";"ZALEPLON";"CL 284,846|CL-284846|L-846|L846|LJC 10846|LJC-10846|SKP-1041|Sonata|ZAL-846|ZALEPLON|ZALEPLON CIV|ZERENE";"Small molecule";"4.0";"305.34";"138";"769";"2.64";"74.29";"5";"0";"0";"3";"N";"0.75";"None";"0.28";"1.53";"1.53";"3";"MOL";"0";"23";"6";"0";"0";"305.1277";"-2.10";"NEUTRAL";"C17H15N5O";"CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1";"HUNXMJYCHXQEGX-UHFFFAOYSA-N"
"CHEMBL640";"PROCAINAMIDE";"NOVOCAINAMIDE|NSC-27461|PROCAINAMIDE|Procainamide|Procan|Procanbid|Procapan|Pronestyl|Pronestyl-SR|SP 100 (PHARMACEUTICAL)";"Small molecule";"4.0";"235.33";"171";"766";"1.34";"58.36";"3";"2";"0";"6";"N";"0.73";"None";"9.04";"0.95";"-0.70";"1";"MOL";"0";"17";"4";"3";"0";"235.1685";"-1.40";"BASE";"C13H21N3O";"CCN(CC)CCNC(=O)c1ccc(N)cc1";"REQCZEXYDRLIBE-UHFFFAOYSA-N"
"CHEMBL654";"MIRTAZAPINE";"6-AZAMIANSERIN|AVANZA|MIRATAZ|MIRTAZAPIN|MIRTAZAPINE|MIRTAZAPINE ANHYDROUS|NORSET|ORG 3770|ORG-3770|PROMYRTIL|REMERON SOLTAB|REXER|Remeron|ZISPIN";"Small molecule";"4.0";"265.36";"88";"1216";"2.48";"19.37";"3";"0";"0";"0";"Y";"0.73";"None";"6.67";"3.21";"3.13";"2";"MOL";"0";"20";"3";"0";"0";"265.1579";"-0.78";"NEUTRAL";"C17H19N3";"CN1CCN2c3ncccc3Cc3ccccc3C2C1";"RONZAEMNMFQXRA-UHFFFAOYSA-N"
"CHEMBL1200348";"SULCONAZOLE NITRATE";"Exelderm|NSC-757849|RS-44872|RS-44872-00-10-3|RS-44872-00-1O-3|SULCONAZOLE NITRATE|SULCOSYN";"Small molecule";"4.0";"460.77";"49";"102";"6.52";"17.82";"3";"0";"1";"6";"N";"0.47";"None";"6.51";"6.06";"6.02";"3";"MOL";"0";"24";"2";"0";"1";"396.0022";"-1.29";"NEUTRAL";"C18H16Cl3N3O3S";"Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O";"CRKGMGQUHDNAPB-UHFFFAOYSA-N"
"CHEMBL54";"HALOPERIDOL";"DOLPIN|DOZIC|FORTUNAN|HALDOL SOLUTAB|HALOPERIDOL|HALOPERIDOL DECANOATE IMPURITY, HALOPERIDOL-|Haldol|KENTACE|Keselen|MCN-JR-1625|NSC-170973|NSC-615296|R-1625|SERENACE";"Small molecule";"4.0";"375.87";"366";"4418";"4.43";"40.54";"3";"1";"0";"6";"N";"0.76";"13.96";"8.05";"3.66";"2.93";"2";"MOL";"0";"26";"3";"1";"0";"375.1401";"-0.94";"NEUTRAL";"C21H23ClFNO2";"O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1";"LNEPOXFFQSENCJ-UHFFFAOYSA-N"
"CHEMBL248594";"RAC-3-N-BUTYLPHTHALIDE";"N-Butylphthalide|RAC-3-N-BUTYLPHTHALIDE";"Small molecule";"3.0";"190.24";"19";"93";"3.09";"26.30";"2";"0";"0";"3";"N";"0.68";"13.93";"None";"3.36";"3.36";"1";"MOL";"0";"14";"2";"0";"0";"190.0994";"0.83";"NEUTRAL";"C12H14O2";"CCCCC1OC(=O)c2ccccc21";"HJXMNVQARNZTEE-UHFFFAOYSA-N"
"CHEMBL1536";"ERGOCALCIFEROL";"CALCIFEROL|CALCIFEROL IN ARACH OIL|CALTRATE|Calciferol|D-FORTE|Deltalin|Drisdol|ECIFEROL D2|ERGO-D2|ERGOCALCIFEROL|ERGOCALCIFEROLUM|ERGORAL D2|ERGORONE|Ergocalciferol|LANES|NSC-62792|OLEOVITAMIN D, SYNTHETIC|OSTELIN|OSTO-D2|Oleovitamin D|STEROGYL|STEROGYL 15H|STEROGYL-15|UVESTEROL D|VIOSTEROL|VIOSTEROL IN OIL|VITAMIN D|VITAMIN D (ERGOCALCIFEROL)|VITAMIN D2|Vitamin D 2";"Small molecule";"4.0";"396.66";"140";"514";"7.64";"20.23";"1";"1";"1";"5";"N";"0.47";"None";"None";"7.05";"7.05";"0";"MOL";"0";"29";"1";"1";"1";"396.3392";"2.81";"NEUTRAL";"C28H44O";"C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12";"MECHNRXZTMCUDQ-RKHKHRCZSA-N"
"CHEMBL226335";"RUTIN";"BIRUTAN|C.I. 75730|GLOBULARIACITRIN|ILIXANTHIN|MYRTICOLORIN|NOVARRUTINA|NSC-115918|NSC-9220|OSYRITRIN|PALIUROSIDE|QUERCETIN 3-RUTINOSIDE|QUERCETIN-3-O-RUTINOSIDE|RUTIN|RUTOSIDE|SOPHORIN|TANRUTIN|VIOLAQUERCETRIN|YUNXIANGGAN";"Small molecule";"2.0";"610.52";"121";"435";"-1.69";"269.43";"16";"10";"3";"6";"N";"0.14";"6.37";"None";"-0.87";"-2.02";"3";"MOL";"0";"43";"16";"10";"3";"610.1534";"2.01";"ACID";"C27H30O16";"C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O";"IKGXIBQEEMLURG-NVPNHPEKSA-N"
"CHEMBL439";"SULFADIAZINE";"Adiazine|Coco-diazine|Diazyl|NSC-35600|SSD|SULFACOMBIN|SULFADIAZINE|SULFADIAZINE (TRISULFAPYRIMIDINES)|SULPHADIAZINE|Sildaflo|Silvadene|Sulfadiazine|Sulfapyrimidine|Sulfolex|Sulphadiazine|Thermazene";"Small molecule";"4.0";"250.28";"168";"851";"0.86";"97.97";"5";"2";"0";"3";"N";"0.79";"6.99";"2.01";"0.39";"-0.05";"2";"MOL";"0";"17";"6";"3";"0";"250.0524";"-1.65";"NEUTRAL";"C10H10N4O2S";"Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1";"SEEPANYCNGTZFQ-UHFFFAOYSA-N"
"CHEMBL4208954";"AMIKACIN SULFATE";"AMIKACIN (AS SULFATE)|AMIKACIN SULFATE|AMIKACIN SULPHATE|AMIKACINI SULFAS|ARIKAYCE|ARIKAYCE KIT|Amiglyde|Amikin|BB-K8|NSC-755846";"Small molecule";"4.0";"781.77";"4";"4";"-8.42";"331.94";"17";"13";"3";"10";"N";"0.11";"12.16";"9.61";"-8.58";"-15.10";"0";"MOL";"0";"40";"18";"17";"3";"585.2857";"1.58";"BASE";"C22H47N5O21S2";"NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O.O=S(=O)(O)O.O=S(=O)(O)O";"FXKSEJFHKVNEFI-GCZBSULCSA-N"
"CHEMBL153479";"AMBROXOL";"AMBROXOL|AMBROXOL HYDROCHLORIDE|TABCIN";"Small molecule";"3.0";"378.11";"121";"307";"3.19";"58.28";"3";"3";"0";"3";"N";"0.71";"None";"9.01";"2.65";"1.04";"1";"MOL";"0";"18";"3";"4";"0";"375.9786";"-0.34";"BASE";"C13H18Br2N2O";"Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1";"JBDGDEWWOUBZPM-XYPYZODXSA-N"
"CHEMBL515606";"CILAZAPRIL";"ANHYDROUS CILAZAPRIL|CILAZAPRIL|CILAZAPRIL ANHYDROUS|CILAZAPRIL HYDRATE|CILAZAPRIL MONOHYDRATE|CILAZAPRILUM|INITISS|Inhibace|JUSTOR|RO 31-2848/006|RO-312848006|VASCACE";"Small molecule";"4.0";"417.51";"8";"47";"1.60";"99.18";"6";"2";"0";"8";"N";"0.62";"3.40";"5.06";"0.22";"-1.45";"1";"MOL";"0";"30";"8";"2";"0";"417.2264";"-0.15";"ACID";"C22H31N3O5";"CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O";"HHHKFGXWKKUNCY-FHWLQOOXSA-N"
"CHEMBL2106111";"CALCIUM LACTATE";"CALCIUM (AS LACTATE)|CALCIUM LACTATE|CALCIUM LACTATE ANHYDROUS|CALCIUM LACTATE, ANHYDROUS|CALPHOSAN|E-327|INS NO.327|INS-327|INS-327-|LACTIC ACID, CALCIUM SALT (2:1)|Prequist Powder";"Small molecule";"4.0";"218.22";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"218.0103";"None";"None";"C6H10CaO6";"CC(O)C(=O)[O-].CC(O)C(=O)[O-].[Ca+2]";"MKJXYGKVIBWPFZ-UHFFFAOYSA-L"
"CHEMBL424";"SALICYLIC ACID";"2-HYDROXY-BENZOIC ACID|ACNISAL|Advanced Pain Relief Callus Removers|Advanced Pain Relief Com Removers|BAZUKA|COMPOUND V|CUPLEX VERRUCA|Clear Away Wart Remover|Compound W|DUOFILM|Dr. Scholl's Callus Removers|Dr. Scholl's Corn Removers|Dr. Scholl's Wart Remover Kit|Duofilm Wart Remover|Duoplant|EDINBURGH|ERYTEX|FEMA NO. 3985|Freezone|GPPE PAINT|Ionil|Ionil-Plus|JADIT|K-557|KERALYT|LAMIVUDINE IMPURITY, SALICYLIC ACID-|LAMIVUDINE RELATED COMPOUND SALICYLIC ACID|METANIUM|NECOL|NOXACORN|NSC-180|OCCLUSAL|PHISO-CLEAR|PHYTEX|PHYTOCIL|POSALFILIN|PYRALVEX|SALACTOL|SALATAC|SALICYLIC ACID|SALICYLIC ACID RS|Salicylic Acid|Salicylic Acid Soap|Saligel|Stri-Dex|THWART|TOEPEDO|VERRUGON|WARTEX";"Small molecule";"4.0";"138.12";"226";"1088";"1.09";"57.53";"2";"2";"0";"1";"Y";"0.61";"2.79";"None";"1.98";"-1.52";"1";"MOL";"0";"10";"3";"2";"0";"138.0317";"0.14";"ACID";"C7H6O3";"O=C(O)c1ccccc1O";"YGSDEFSMJLZEOE-UHFFFAOYSA-N"
"CHEMBL2107431";"LYNESTRENOL";"LYNESTRENOL|LYNOESTRENOL|NSC-37725";"Small molecule";"3.0";"284.44";"8";"34";"4.31";"20.23";"1";"1";"0";"0";"N";"0.52";"None";"None";"4.04";"4.04";"0";"MOL";"0";"21";"1";"1";"0";"284.2140";"1.72";"NEUTRAL";"C20H28O";"C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C";"YNVGQYHLRCDXFQ-XGXHKTLJSA-N"
"CHEMBL2107486";"TEBIPENEM PIVOXIL";"L-084|LJC 11,084|LJC 11084|LJC-11084|ME-1211|ME1211|Orapenem|TBPM-PI|TEBIPENEM PIVOXIL";"Small molecule";"3.0";"497.64";"17";"29";"1.67";"108.74";"10";"1";"0";"6";"N";"0.33";"None";"6.27";"1.59";"1.56";"0";"MOL";"0";"33";"9";"1";"0";"497.1654";"0.35";"NEUTRAL";"C22H31N3O6S2";"C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(SC3CN(C4=NCCS4)C3)[C@H](C)[C@H]12";"SNUDIPVBUUXCDG-QHSBEEBCSA-N"
"CHEMBL3402762";"TEPOTINIB";"EMD 1214063|EMD-1214063|EMD1214063|MSC-2156119|MSC-2156119J|MSC2156119|TEPOTINIB|Tepotinib";"Small molecule";"4.0";"492.58";"307";"362";"4.01";"96.93";"8";"0";"0";"7";"N";"0.38";"None";"9.13";"4.00";"2.26";"4";"MOL";"0";"37";"8";"0";"0";"492.2274";"-1.73";"BASE";"C29H28N6O2";"CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1";"AHYMHWXQRWRBKT-UHFFFAOYSA-N"
"CHEMBL2107212";"IOBITRIDOL";"IOBITRIDOL";"Small molecule";"3.0";"835.17";"";"";"-1.11";"191.10";"9";"7";"2";"12";"N";"0.13";"11.64";"None";"-1.37";"-1.37";"1";"MOL";"0";"35";"12";"7";"3";"834.8960";"-0.35";"NEUTRAL";"C20H28I3N3O9";"CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I";"YLPBXIKWXNRACS-UHFFFAOYSA-N"
"CHEMBL279785";"MARIMASTAT";"BB 2516|BB-2516|GI 5712|GI-5712|KB-R 8898|MARIMASTAT|NSC-719333|TA 2516|TA-2516";"Small molecule";"3.0";"331.41";"33";"181";"-0.21";"127.76";"5";"5";"0";"7";"N";"0.33";"8.61";"None";"-0.06";"-0.08";"0";"MOL";"0";"23";"8";"5";"0";"331.2107";"0.53";"NEUTRAL";"C15H29N3O5";"CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C";"OCSMOTCMPXTDND-OUAUKWLOSA-N"
"CHEMBL2107308";"ACOTIAMIDE HYDROCHLORIDE";"ACOTIAMIDE HYDROCHLORIDE|ACOTIAMIDE HYDROCHLORIDE HYDRATE|ACOTIAMIDE HYDROCHLORIDE TRIHYDRATE|YM-443|YM443|Z-338";"Small molecule";"3.0";"541.07";"1";"1";"2.97";"113.02";"8";"3";"0";"10";"N";"0.51";"8.24";"9.62";"1.62";"0.87";"2";"MOL";"0";"31";"9";"3";"0";"450.1937";"-1.37";"BASE";"C21H37ClN4O8S";"COc1cc(O)c(C(=O)Nc2nc(C(=O)NCCN(C(C)C)C(C)C)cs2)cc1OC.Cl.O.O.O";"NPTDXIXCQCFGKC-UHFFFAOYSA-N"
"CHEMBL2402904";"FELCISETRAG";"FELCISETRAG|TAK-954|TD-8954|THRX-149699";"Small molecule";"2.0";"455.60";"20";"45";"3.61";"90.56";"5";"2";"0";"6";"N";"0.69";"11.30";"9.78";"2.34";"0.16";"2";"MOL";"0";"33";"8";"2";"0";"455.2896";"-1.34";"BASE";"C25H37N5O3";"COC(=O)N1CCC(CN2CCC(CNC(=O)c3cccc4[nH]c(C(C)C)nc34)CC2)CC1";"MZOITCJKGUIQEI-UHFFFAOYSA-N"
"CHEMBL461522";"DIPYRONE";"DIPYRONE|Diprofarn|Novaldin";"Small molecule";"4.0";"311.36";"5";"11";"0.77";"84.54";"6";"1";"0";"4";"N";"0.84";"-1.42";"None";"-0.82";"-2.25";"2";"MOL";"0";"21";"7";"1";"0";"311.0940";"-0.65";"ACID";"C13H17N3O4S";"Cc1c(N(C)CS(=O)(=O)O)c(=O)n(-c2ccccc2)n1C";"LVWZTYCIRDMTEY-UHFFFAOYSA-N"
"CHEMBL1200400";"AZATHIOPRINE SODIUM";"AZATHIOPRINE SODIUM|AZATHIOPRINE SODIUM SALT|IMURAN";"Small molecule";"4.0";"299.25";"";"";"1.15";"115.42";"8";"1";"0";"3";"N";"0.43";"9.84";"2.48";"1.22";"1.21";"3";"MOL";"0";"19";"9";"1";"0";"277.0382";"-1.16";"NEUTRAL";"C9H6N7NaO2S";"Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[n-]c12.[Na+]";"WISNYKIQFMKSDQ-UHFFFAOYSA-N"
"CHEMBL2105745";"GLYCEROL PHENYLBUTYRATE";"GLYCEROL PHENYLBUTYRATE|HPN-100|HPN100|RAVICTI";"Small molecule";"4.0";"530.66";"";"";"6.05";"78.90";"6";"0";"2";"17";"N";"0.16";"None";"None";"7.65";"7.65";"3";"MOL";"0";"39";"6";"0";"2";"530.2668";"0.19";"None";"C33H38O6";"O=C(CCCc1ccccc1)OCC(COC(=O)CCCc1ccccc1)OC(=O)CCCc1ccccc1";"ZSDBFLMJVAGKOU-UHFFFAOYSA-N"
"CHEMBL4802130";"BELUMOSUDIL MESYLATE";"BELUMOSUDIL MESYLATE|KD025 mesylate|REZUROCK";"Small molecule";"4.0";"548.63";"";"";"4.82";"104.82";"6";"3";"0";"7";"N";"0.33";"13.08";"4.11";"4.65";"4.65";"5";"MOL";"0";"34";"8";"3";"0";"452.1961";"-1.91";"NEUTRAL";"C27H28N6O5S";"CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1.CS(=O)(=O)O";"ILQJXEIRBCHLOM-UHFFFAOYSA-N"
"CHEMBL1255794";"APLAVIROC";"AK-602|APLAVIROC|Aplaviroc|GSK-873140|GW-873140";"Small molecule";"3.0";"577.72";"9";"22";"4.58";"119.41";"6";"3";"1";"10";"N";"0.38";"4.30";"7.94";"1.48";"1.40";"2";"MOL";"0";"42";"9";"3";"1";"577.3152";"-0.18";"ACID";"C33H43N3O6";"CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2";"GWNOTCOIYUNTQP-FQLXRVMXSA-N"
"CHEMBL59356";"ATRELEUTON";"A-85761|A-85761.0|ABBOTT-85761|ABT-761|ATRELEUTON|VIA-2291";"Small molecule";"2.0";"318.37";"11";"29";"2.99";"66.56";"3";"2";"0";"3";"N";"0.52";"8.46";"None";"3.75";"3.72";"2";"MOL";"0";"22";"4";"3";"0";"318.0838";"-0.29";"NEUTRAL";"C16H15FN2O2S";"C[C@H](C#Cc1ccc(Cc2ccc(F)cc2)s1)N(O)C(N)=O";"MMSNEKOTSJRTRI-LLVKDONJSA-N"
"CHEMBL493982";"VORAPAXAR";"SCH-530348|VORAPAXAR";"Small molecule";"4.0";"492.59";"61";"228";"5.63";"77.52";"5";"1";"1";"5";"N";"0.55";"None";"4.32";"5.04";"5.04";"2";"MOL";"0";"36";"6";"1";"1";"492.2424";"-0.08";"NEUTRAL";"C29H33FN2O4";"CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1";"ZBGXUVOIWDMMJE-QHNZEKIYSA-N"
"CHEMBL3989912";"IBERDOMIDE HYDROCHLORIDE";"CC-220|CC-220 HYDROCHLORIDE|IBERDOMIDE HYDROCHLORIDE";"Small molecule";"3.0";"485.97";"";"";"1.86";"88.18";"6";"1";"0";"6";"N";"0.68";"11.61";"6.91";"1.41";"1.29";"2";"MOL";"0";"33";"8";"1";"0";"449.1951";"-0.54";"NEUTRAL";"C25H28ClN3O5";"Cl.O=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCOCC5)cc4)cccc3C2=O)C(=O)N1";"VVHQVXXPZDALDV-BOXHHOBZSA-N"
"CHEMBL2178579";"ELUBRIXIN";"ELUBRIXIN|Elubrixin|SB-656933|SB-656933-AAF|SB656933";"Small molecule";"2.0";"463.32";"5";"16";"3.08";"110.77";"5";"4";"0";"4";"N";"0.52";"5.78";"7.18";"1.64";"1.48";"2";"MOL";"0";"29";"8";"4";"0";"462.0332";"-1.70";"ACID";"C17H17Cl2FN4O4S";"O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCNCC2)c1O)Nc1cccc(F)c1Cl";"YQYFEGTYCUQBEI-UHFFFAOYSA-N"
"CHEMBL2104753";"RIVOGLITAZONE";"CS-011|DE-101|R 106056|R-106056|RIVOGLITAZONE|Rivoglitazone";"Small molecule";"3.0";"397.46";"1";"2";"3.06";"82.45";"7";"1";"0";"6";"N";"0.69";"6.62";"4.66";"2.83";"2.12";"3";"MOL";"0";"28";"7";"1";"0";"397.1096";"-0.82";"NEUTRAL";"C20H19N3O4S";"COc1ccc2nc(COc3ccc(CC4SC(=O)NC4=O)cc3)n(C)c2c1";"XMSXOLDPMGMWTH-UHFFFAOYSA-N"
"CHEMBL2105634";"COLENEURAMIDE";"COLENEURAMIDE|MCC-257";"Small molecule";"2.0";"692.98";"";"";"4.30";"157.58";"8";"6";"2";"12";"N";"0.18";"12.63";"None";"4.53";"4.53";"0";"MOL";"0";"49";"10";"6";"2";"692.4976";"1.55";"NEUTRAL";"C39H68N2O8";"CO[C@]1(C(=O)N[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]43)C2)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1";"CHMRTBYTCBDIRG-JQZMMWJVSA-N"
"CHEMBL1738889";"ENOBOSARM";"ENOBOSARM|Enobosarm|GTX-024|GTx-024|MK-2866|Ostarine";"Small molecule";"3.0";"389.33";"12";"42";"3.22";"106.14";"5";"2";"0";"5";"N";"0.82";"11.95";"None";"3.27";"3.27";"2";"MOL";"0";"28";"6";"2";"0";"389.0987";"-1.37";"NEUTRAL";"C19H14F3N3O3";"C[C@](O)(COc1ccc(C#N)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1";"JNGVJMBLXIUVRD-SFHVURJKSA-N"
"CHEMBL3545349";"EVT-101";"EVT-101|EVT101";"Small molecule";"2.0";"391.22";"";"";"3.77";"43.60";"4";"0";"0";"4";"N";"0.74";"None";"7.00";"1.99";"1.86";"3";"MOL";"0";"23";"4";"0";"0";"318.1092";"-1.85";"NEUTRAL";"C16H15Cl2F3N4";"Cc1nccn1Cc1cc(-c2ccc(F)c(C(F)F)c2)cnn1.Cl.Cl";"OJBLXSPBJMGZDN-UHFFFAOYSA-N"
"CHEMBL2107723";"ACOTIAMIDE";"ACOTIAMIDE";"Small molecule";"3.0";"450.56";"";"";"2.97";"113.02";"8";"3";"0";"10";"N";"0.51";"8.24";"9.62";"1.62";"0.87";"2";"MOL";"0";"31";"9";"3";"0";"450.1937";"-1.37";"BASE";"C21H30N4O5S";"COc1cc(O)c(C(=O)Nc2nc(C(=O)NCCN(C(C)C)C(C)C)cs2)cc1OC";"TWHZNAUBXFZMCA-UHFFFAOYSA-N"
"CHEMBL2220427";"ERYTHROMYCIN PROPIONATE";"ERYTHROMYCIN PROPIONATE|ERYTHROMYCIN, 2'-PROPIONATE|MONOPROPIONYLERYTHROMYCIN|PROPIOCINE";"Small molecule";"4.0";"790.00";"107";"299";"2.75";"199.98";"15";"4";"2";"9";"N";"0.25";"12.68";"7.87";"3.74";"3.14";"0";"MOL";"0";"55";"15";"4";"2";"789.4875";"1.83";"NEUTRAL";"C40H71NO14";"CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C";"TYQXKHPOXXXCTP-CSLYCKPJSA-N"
"CHEMBL3545233";"PAVINETANT";"AZ-12472520|AZ12472520|AZ124752520|AZ4901|AZD 2624|AZD 4901|AZD-2624|AZD-4901|AZD2624|AZD4901|MLE-4901|MLE4901|PAVINETANT";"Small molecule";"2.0";"459.57";"1";"1";"5.15";"88.16";"4";"2";"1";"7";"N";"0.40";"5.36";"0.43";"4.28";"3.36";"4";"MOL";"0";"33";"6";"2";"1";"459.1617";"-0.98";"ACID";"C26H25N3O3S";"CC[C@H](NC(=O)c1c(NS(C)(=O)=O)c(-c2ccccc2)nc2ccccc12)c1ccccc1";"QYTBBBAHNIWFOD-NRFANRHFSA-N"
"CHEMBL1198";"PRAMOXINE";"PRAMOCAINE|Pramoxine";"Small molecule";"4.0";"293.41";"111";"575";"2.97";"30.93";"4";"0";"0";"9";"N";"0.66";"None";"7.06";"2.84";"2.68";"1";"MOL";"0";"21";"4";"0";"0";"293.1991";"-1.11";"NEUTRAL";"C17H27NO3";"CCCCOc1ccc(OCCCN2CCOCC2)cc1";"DQKXQSGTHWVTAD-UHFFFAOYSA-N"
"CHEMBL1231529";"BLEOMYCIN A6";"BLEOMYCIN A6|BOANMYCIN|PINGYANGMYCIN A6|ZHENGGUANGMYCIN A6";"Small molecule";"2.0";"1497.68";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1496.6500";"None";"None";"C60H96N20O21S2";"Cc1c(N)nc([C@H](CC(N)=O)NC[C@H](N)C(N)=O)nc1C(=O)N[C@H](C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)N[C@H](C(=O)NCCc1nc(-c2nc(C(=O)NCCCNCCCCNCCCN)cs2)cs1)[C@@H](C)O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1cnc[nH]1";"FOUFFVYWFNBHHH-YNGSZULRSA-N"
"CHEMBL765";"GUANETHIDINE";"Esimil|GUANETHIDINE|Guanethidine|Ismelin";"Small molecule";"4.0";"198.31";"136";"565";"0.74";"65.14";"2";"3";"0";"3";"N";"0.46";"None";"12.23";"0.80";"-2.73";"0";"MOL";"0";"14";"4";"4";"0";"198.1844";"-0.88";"BASE";"C10H22N4";"N=C(N)NCCN1CCCCCCC1";"ACGDKVXYNVEAGU-UHFFFAOYSA-N"
"CHEMBL545315";"CANERTINIB DIHYDROCHLORIDE";"CANERTINIB DIHYDROCHLORIDE|CANERTINIB HYDROCHLORIDE|CI-1033|PD-0183805|PD-0183805-002B|PD-183805|SN-26606";"Small molecule";"3.0";"558.87";"25";"831";"4.39";"88.61";"7";"2";"0";"9";"N";"0.34";"12.54";"6.87";"3.90";"3.79";"3";"MOL";"0";"34";"8";"2";"0";"485.1630";"-1.82";"NEUTRAL";"C24H27Cl3FN5O3";"C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1.Cl.Cl";"JZZFDCXSFTVOJY-UHFFFAOYSA-N"
"CHEMBL436";"TOLRESTAT";"AY-27,773|AY-27773|Alderase|Alredase|TOLRESTAT";"Small molecule";"4.0";"357.35";"23";"227";"3.56";"49.77";"3";"1";"0";"4";"N";"0.85";"3.95";"None";"3.35";"0.16";"2";"MOL";"0";"24";"4";"1";"0";"357.0646";"-0.14";"ACID";"C16H14F3NO3S";"COc1ccc2c(C(=S)N(C)CC(=O)O)cccc2c1C(F)(F)F";"LUBHDINQXIHVLS-UHFFFAOYSA-N"
"CHEMBL1201197";"ALATROFLOXACIN";"ALATROFLOXACIN|Alatrofloxacin";"Small molecule";"4.0";"558.52";"1";"2";"0.90";"159.65";"8";"4";"1";"7";"N";"0.33";"5.52";"8.09";"-0.88";"-0.92";"3";"MOL";"0";"40";"11";"5";"2";"558.1839";"-0.73";"ACID";"C26H25F3N6O5";"C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H]1[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]21";"UUZPPAMZDFLUHD-VUJLHGSVSA-N"
"CHEMBL308148";"SAREDUTANT";"SAREDUTANT|SR-48968";"Small molecule";"3.0";"552.55";"11";"34";"6.37";"52.65";"3";"1";"2";"9";"N";"0.34";"13.69";"9.03";"5.25";"3.61";"3";"MOL";"0";"38";"5";"1";"2";"551.2106";"-1.06";"BASE";"C31H35Cl2N3O2";"CC(=O)NC1(c2ccccc2)CCN(CC[C@H](CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1";"PGKXDIMONUAMFR-AREMUKBSSA-N"
"CHEMBL3989496";"TEZACITABINE";"ANHYDROUS|FMDC|MDL 101,731|TEZACITABINE|TEZACITABINE MONOHYDRATE";"Small molecule";"2.0";"275.24";"";"";"-1.07";"110.60";"7";"3";"0";"2";"N";"0.62";"13.28";"None";"-1.93";"-1.93";"1";"MOL";"0";"18";"7";"4";"0";"257.0812";"0.98";"NEUTRAL";"C10H14FN3O5";"Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)/C2=C\F)c(=O)n1.O";"XPYQFIISZQCINN-QVXDJYSKSA-N"
"CHEMBL286013";"DIMEBUTIC ACID";"2,2-Dimethyl-Butyric Acid|DIMEBUTIC ACID|NSC-16045|NSC-741804";"Small molecule";"2.0";"116.16";"35";"197";"1.51";"37.30";"1";"1";"0";"2";"Y";"0.59";"5.00";"None";"2.02";"-0.35";"0";"MOL";"0";"8";"2";"1";"0";"116.0837";"0.44";"ACID";"C6H12O2";"CCC(C)(C)C(=O)O";"VUAXHMVRKOTJKP-UHFFFAOYSA-N"
"CHEMBL1599768";"PYRANTEL PAMOATE";"Antiminth|CP 10423-16|CP-10,423-16|CP-10423-16|CP-10423-18|Combantrin|NSC-355080|PYRANTEL (AS PAMOATE)|PYRANTEL EMBONATE|PYRANTEL PAMOATE|PYRANTELI EMBONAS";"Small molecule";"4.0";"594.69";"18";"28";"2.50";"15.60";"3";"0";"0";"2";"Y";"0.73";"None";"10.71";"1.96";"-0.40";"1";"MOL";"0";"14";"2";"0";"0";"206.0878";"-1.36";"BASE";"C34H30N2O6S";"CN1CCCN=C1/C=C/c1cccs1.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O";"AQXXZDYPVDOQEE-MXDQRGINSA-N"
"CHEMBL1213456";"NEMONOXACIN";"NEMONOXACIN|TG-873870";"Small molecule";"3.0";"371.44";"17";"440";"2.22";"97.79";"6";"2";"0";"4";"N";"0.86";"5.53";"9.66";"-0.44";"-0.44";"2";"MOL";"0";"27";"7";"3";"0";"371.1845";"-0.14";"ZWITTERION";"C20H25N3O4";"COc1c(N2C[C@@H](C)C[C@H](N)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12";"AVPQPGFLVZTJOR-RYUDHWBXSA-N"
"CHEMBL253371";"ALVERINE";"ALVERINE|PHENPROPAMINE";"Small molecule";"4.0";"281.44";"5";"29";"4.57";"3.24";"1";"0";"0";"9";"N";"0.65";"None";"10.44";"5.46";"2.55";"2";"MOL";"0";"21";"1";"0";"0";"281.2143";"-0.63";"BASE";"C20H27N";"CCN(CCCc1ccccc1)CCCc1ccccc1";"ZPFXAOWNKLFJDN-UHFFFAOYSA-N"
"CHEMBL1200689";"NITRIC OXIDE";"AMIDOGEN, OXO-|GENOSYL|INOVENT|Inomax|NITRIC OXIDE|NITRIC OXIDE TRIMER|NITROGEN OXIDE (NO)|NITROSYL RADICAL|Nitric oxide|OHM-11771";"Small molecule";"4.0";"30.01";"3";"16";"-0.45";"39.37";"1";"0";"0";"0";"Y";"0.36";"None";"None";"-0.35";"-0.35";"0";"MOL";"0";"2";"2";"0";"0";"29.9980";"-0.58";"NEUTRAL";"NO";"[N]=O";"MWUXSHHQAYIFBG-UHFFFAOYSA-N"
"CHEMBL374478";"RIFAMPIN";"ABRIFAM|BA 411661E|BA-41166E|EREMFAT|L-5103|L-5103 LEPETIT|L-5103-LEPETIT|NIH-10782|NSC-113926|RIFADINE|RIFALDAZINE|RIFALDIN|RIFAMPICIN|RIFAMPICINUM|RIFAMPIN|RIFAMYCIN AMP|RIFAPIAM|RIFAPRODIN|RIFOLDIN|RIMACTAN|Rifadin|Rifampicin|Rimactane";"Small molecule";"4.0";"822.95";"351";"7348";"4.34";"220.15";"15";"6";"3";"4";"N";"0.11";"6.80";"7.37";"2.95";"2.87";"2";"MOL";"0";"59";"16";"6";"3";"822.4051";"1.66";"NEUTRAL";"C43H58N4O12";"CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C";"JQXXHWHPUNPDRT-WLSIYKJHSA-N"
"CHEMBL1201195";"CEFMETAZOLE";"CEFMETAZOLE|U-72791";"Small molecule";"4.0";"471.55";"159";"488";"-0.73";"163.33";"12";"2";"1";"9";"N";"0.20";"3.18";"None";"-0.65";"-4.10";"1";"MOL";"0";"30";"12";"2";"1";"471.0453";"-1.40";"ACID";"C15H17N7O5S3";"CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21";"SNBUBQHDYVFSQF-HIFRSBDPSA-N"
"CHEMBL1201785";"HEXAMINOLEVULINATE HYDROCHLORIDE";"CYSVIEW|CYSVIEW KIT|HEXAMINOLEVULINATE HCL|HEXAMINOLEVULINATE HYDROCHLORIDE|HEXYL AMINOLEVULINATE HCL|Hexvix|P-1026|P-1206";"Small molecule";"4.0";"251.75";"2";"4";"1.42";"69.39";"4";"1";"0";"9";"N";"0.47";"None";"7.83";"1.37";"0.80";"0";"MOL";"0";"15";"4";"2";"0";"215.1521";"0.36";"NEUTRAL";"C11H22ClNO3";"CCCCCCOC(=O)CCC(=O)CN.Cl";"LZYXPFZBAZTOCH-UHFFFAOYSA-N"
"CHEMBL258734";"DANOPREVIR";"DANOPREVIR|R-05190591|R05190591|RO-5190591|RO5190591";"Small molecule";"3.0";"731.84";"23";"167";"3.14";"180.52";"9";"3";"1";"5";"N";"0.38";"3.77";"None";"2.55";"1.61";"1";"MOL";"0";"51";"14";"3";"2";"731.3000";"-0.24";"ACID";"C35H46FN5O9S";"CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O";"ZVTDLPBHTSMEJZ-JSZLBQEHSA-N"
"CHEMBL42442";"OXFENDAZOLE";"NSC-758943|OXFENDAZOLE|RS-8858|SYNANTHIC";"Small molecule";"2.0";"315.35";"132";"629";"2.91";"90.07";"4";"2";"0";"3";"N";"0.73";"9.26";"3.57";"2.62";"2.61";"3";"MOL";"0";"22";"6";"2";"0";"315.0678";"-0.64";"NEUTRAL";"C15H13N3O3S";"COC(=O)Nc1nc2cc([S+]([O-])c3ccccc3)ccc2[nH]1";"BEZZFPOZAYTVHN-UHFFFAOYSA-N"
"CHEMBL1161";"MOMETASONE FUROATE";"ASMANEX HFA|ASMANEX TWISTHALER|Asmanex|Elocon|LAS-41002|LAS41002|LYR-210|LYR210|MOMETASONE|MOMETASONE FUROATE|MOMETASONE FUROATE ANHYDROUS|MOMETASONE FUROATE HYDRATE|MOMETASONE FUROATE MONOHYDRATE|MONOVO|Mometasone furoate monohydrate|NASONEX|NASONEX 24HR ALLERGY|NSC-746171|NSC-760077|Nasonex|SCH 32088|SCH-32088|SINUVA";"Small molecule";"4.0";"521.44";"24";"64";"4.87";"93.81";"6";"1";"1";"4";"N";"0.45";"13.78";"None";"5.06";"5.06";"1";"MOL";"0";"35";"6";"1";"1";"520.1419";"1.46";"NEUTRAL";"C27H30Cl2O6";"C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl";"WOFMFGQZHJDGCX-ZULDAHANSA-N"
"CHEMBL146428";"IMEXON";"Amplimexon|IMEXON|NSC-313425";"Small molecule";"2.0";"111.10";"69";"110";"-0.63";"55.96";"2";"2";"0";"0";"Y";"0.40";"11.28";"3.88";"-1.17";"-1.17";"0";"MOL";"0";"8";"4";"2";"0";"111.0433";"0.12";"NEUTRAL";"C4H5N3O";"N=C1NC(=O)N2CC12";"BIXBBIPTYBJTRY-UHFFFAOYSA-N"
"CHEMBL38";"TRETINOIN";"ABEREL|ACTICIN|ALL-TRANS RETINOIC ACID|ALL-TRANS-RETINOIC ACID|ALTRENO|ATRALIN|Avita|EUDYNA|KERLOCAL|NSC-122758|ORISTAR RNA|RETIN A|RETIN-A MICRO|RETIN-A-MICRO|RETINOIC ACID|Renova|Retin-A|TRETINOIN|Tretin-X|Vesanoid";"Small molecule";"4.0";"300.44";"833";"2218";"5.60";"37.30";"1";"1";"1";"5";"N";"0.53";"4.76";"None";"5.01";"2.42";"0";"MOL";"0";"22";"2";"1";"1";"300.2089";"2.31";"ACID";"C20H28O2";"CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1";"SHGAZHPCJJPHSC-YCNIQYBTSA-N"
"CHEMBL244888";"NIFUROXAZIDE";"ERCEFURYL 200|NIFUROXAZIDE|NSC-759261|RC-27109|SJ000287313";"Small molecule";"4.0";"275.22";"54";"155";"1.66";"117.97";"6";"2";"0";"4";"N";"0.50";"8.33";"None";"1.75";"1.70";"2";"MOL";"0";"20";"8";"2";"0";"275.0542";"-1.63";"NEUTRAL";"C12H9N3O5";"O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1";"YCWSUKQGVSGXJO-NTUHNPAUSA-N"
"CHEMBL1735";"INDINAVIR SULFATE";"Crixivan|INDINAVIR SULFATE|INDINAVIR SULFATE ETHANOLATE|INDINAVIR SULPHATE|INDINAVIRI SULFAS|L-735,524|L-735524|MK-639|NSC-697197";"Small molecule";"4.0";"711.88";"22";"49";"2.87";"118.03";"7";"4";"1";"11";"N";"0.26";"13.01";"6.76";"2.81";"2.72";"3";"MOL";"0";"45";"9";"4";"1";"613.3628";"-0.42";"NEUTRAL";"C36H49N5O8S";"CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O=S(=O)(O)O";"NUBQKPWHXMGDLP-BDEHJDMKSA-N"
"CHEMBL1201050";"PEMIROLAST POTASSIUM";"ALEGYSAL|Alamast|BMY-26517|PEMIROLAST POTASSIUM|PEMIROLAST POTASSIUM SALT|PERMIROLAST POTASSIUM";"Small molecule";"4.0";"266.31";"7";"11";"0.18";"88.83";"6";"1";"0";"1";"N";"0.64";"2.60";"0.39";"0.24";"-1.38";"3";"MOL";"0";"17";"7";"1";"0";"228.0760";"-2.20";"ACID";"C10H7KN6O";"Cc1cccn2c(=O)c(-c3nnn[n-]3)cnc12.[K+]";"NMMVKSMGBDRONO-UHFFFAOYSA-N"
"CHEMBL3137310";"BENZHYDROCODONE HYDROCHLORIDE";"BENZHYDROCODONE HYDROCHLORIDE|KP-201|KP201";"Small molecule";"4.0";"439.94";"";"";"3.72";"48.00";"5";"0";"0";"3";"N";"0.73";"None";"9.36";"3.71";"1.76";"2";"MOL";"0";"30";"5";"0";"0";"403.1784";"1.22";"BASE";"C25H26ClNO4";"COc1ccc2c3c1O[C@H]1C(OC(=O)c4ccccc4)=CC[C@@H]4[C@@H](C2)N(C)CC[C@@]341.Cl";"VVCUIDHKAHHSAN-JJHQWJQCSA-N"
"CHEMBL178459";"OLTIPRAZ";"NSC-347901|OLTIPRAZ";"Small molecule";"3.0";"226.35";"79";"120";"3.30";"25.78";"5";"0";"0";"1";"N";"0.55";"None";"0.23";"1.79";"1.79";"2";"MOL";"0";"13";"2";"0";"0";"225.9693";"-1.42";"NEUTRAL";"C8H6N2S3";"Cc1c(-c2cnccn2)ssc1=S";"CKNAQFVBEHDJQV-UHFFFAOYSA-N"
"CHEMBL1303";"ROTIGOTINE";"LEGANTO|Neupro|ROTIGOTINE|SPM 962|SPM-962";"Small molecule";"4.0";"315.48";"43";"125";"4.27";"23.47";"3";"1";"0";"6";"N";"0.86";"10.03";"10.97";"4.34";"2.21";"2";"MOL";"0";"22";"2";"1";"0";"315.1657";"-1.04";"BASE";"C19H25NOS";"CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1";"KFQYTPMOWPVWEJ-INIZCTEOSA-N"
"CHEMBL1278";"NARATRIPTAN";"Amerge|NARATRIPTAN";"Small molecule";"4.0";"335.47";"11";"50";"2.07";"65.20";"3";"2";"0";"5";"N";"0.88";"11.55";"9.18";"1.44";"-0.34";"2";"MOL";"0";"23";"5";"2";"0";"335.1667";"-0.93";"BASE";"C17H25N3O2S";"CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1";"AMKVXSZCKVJAGH-UHFFFAOYSA-N"
"CHEMBL830";"EFLORNITHINE";"EFLORNITHINE|Eflornithine|Ornidyl|Vaniqa";"Small molecule";"4.0";"182.17";"104";"234";"-0.23";"89.34";"3";"3";"0";"5";"N";"0.55";"2.19";"10.20";"-2.91";"-3.13";"0";"MOL";"0";"12";"4";"5";"0";"182.0867";"0.78";"ZWITTERION";"C6H12F2N2O2";"NCCCC(N)(C(=O)O)C(F)F";"VLCYCQAOQCDTCN-UHFFFAOYSA-N"
"CHEMBL1676";"FLUTICASONE FUROATE";"ALLERMIST|ARNUITY ELLIPTA|AVAMYS|ENNHALE|FLONASE SENSIMIST ALLERGY RELIEF|FLUTICASONE FUROATE|FURAMIST|GSK 685 698|GSK-685968|GSK685968|GW-685698X|GW685698X|RELVAR ELLIPTA|TRELEGY ELLIPTA|Veramyst";"Small molecule";"4.0";"538.58";"14";"29";"4.93";"93.81";"7";"1";"1";"4";"N";"0.54";"13.61";"None";"4.13";"4.13";"1";"MOL";"0";"37";"6";"1";"1";"538.1637";"1.20";"NEUTRAL";"C27H29F3O6S";"C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF";"XTULMSXFIHGYFS-VLSRWLAYSA-N"
"CHEMBL1200747";"AMMONIUM LACTATE";"AMMONIUM LACTATE|BMS-186091|E328|LAC HYDRIN|LAC-HYDRIN|NSC-760427";"Small molecule";"4.0";"107.11";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"107.0582";"None";"None";"C3H9NO3";"CC(O)C(=O)O.N";"RZOBLYBZQXQGFY-UHFFFAOYSA-N"
"CHEMBL1568276";"NAFCILLIN SODIUM";"ANHYDROUS NAFCILLIN SODIUM|NAFCILLIN SODIUM|NAFCILLIN SODIUM ANHYDROUS|NAFCILLIN SODIUM MONOHYDRATE|NAFCILLIN SODIUM SALT ANHYDROUS|NAFCILLIN SODIUM SALT MONOHYDRATE|NSC-757108|Nallpen|SODIUM NAFCILLIN|SODIUM NAFCILLIN MONOHYDRATE|Unipen|WY-3277";"Small molecule";"4.0";"454.48";"15";"31";"2.48";"95.94";"5";"2";"0";"5";"N";"0.73";"3.31";"None";"2.29";"-1.13";"2";"MOL";"0";"29";"7";"2";"0";"414.1249";"0.10";"ACID";"C21H23N2NaO6S";"CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].O.[Na+]";"OCXSDHJRMYFTMA-KMFBOIRUSA-M"
"CHEMBL1201109";"DESONIDE";"D-2083|D2083|DESONATE|DESONIDE|Desonate|Desowen|NSC-759226|TRIDESILON|VERDESO";"Small molecule";"4.0";"416.51";"6";"24";"2.33";"93.06";"6";"2";"0";"2";"N";"0.72";"13.75";"None";"1.90";"1.90";"0";"MOL";"0";"30";"6";"2";"0";"416.2199";"2.60";"NEUTRAL";"C24H32O6";"CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1";"WBGKWQHBNHJJPZ-LECWWXJVSA-N"
"CHEMBL14370";"REBOXETINE";"EDRONAX|REBOXETINE";"Small molecule";"4.0";"313.40";"23";"71";"3.19";"39.72";"4";"1";"0";"6";"N";"0.89";"None";"7.91";"3.28";"2.65";"2";"MOL";"0";"23";"4";"1";"0";"313.1678";"-0.17";"NEUTRAL";"C19H23NO3";"CCOc1ccccc1OC(c1ccccc1)C1CNCCO1";"CBQGYUDMJHNJBX-UHFFFAOYSA-N"
"CHEMBL1476022";"NOMEGESTROL ACETATE";"NOMEGESTROL ACETATE|ORG 10486-0|ORG-10486-0|TX 066|TX-066|ZOELY";"Small molecule";"3.0";"370.49";"10";"18";"4.19";"60.44";"4";"0";"0";"2";"N";"0.68";"None";"None";"3.42";"3.42";"0";"MOL";"0";"27";"4";"0";"0";"370.2144";"2.02";"NEUTRAL";"C23H30O4";"CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C";"IIVBFTNIGYRNQY-YQLZSBIMSA-N"
"CHEMBL30116";"PIPEMIDIC ACID";"DEBLASTON|DOLCOL|FILTRAX|MEMENTO 400|NSC-758160|NURIL|PI-COLI|PIPEACID|PIPEDAC|PIPEMID|PIPEMIDATE|PIPEMIDIC ACID|PIPEMIDIC ACID ANHYDROUS|PIPEMIDIC ACID HYDRATE|PIPEMIDIC ACID TRIHYDRATE|PIPRAM|PIPURIN|Pipemidic acid|TRACTUR|UROPIMID|UROSTEN|UROVAL";"Small molecule";"4.0";"303.32";"40";"149";"-0.08";"100.35";"7";"2";"0";"3";"N";"0.82";"5.11";"8.57";"-1.79";"-1.80";"2";"MOL";"0";"22";"8";"2";"0";"303.1331";"-1.14";"ZWITTERION";"C14H17N5O3";"CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21";"JOHZPMXAZQZXHR-UHFFFAOYSA-N"
"CHEMBL577";"ENALAPRILAT";"ENALAPRILAT|MK-421|MK-422|Vasotec";"Small molecule";"4.0";"348.40";"34";"132";"1.13";"106.94";"4";"3";"0";"8";"N";"0.65";"3.13";"7.83";"-1.05";"-4.01";"1";"MOL";"0";"25";"7";"3";"0";"348.1685";"-0.14";"ACID";"C18H24N2O5";"C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O";"LZFZMUMEGBBDTC-QEJZJMRPSA-N"
"CHEMBL152";"CIDOFOVIR";"ANHYDROUS CIDOFOVIR|CIDOFOVIR|CIDOFOVIR ANHYDROUS|CIDOFOVIR DIHYDRATE|GS-0504|HPMPC|HPMPC DIHYDRATE|NSC-742135|Vistide";"Small molecule";"4.0";"279.19";"89";"1094";"-1.66";"147.90";"7";"4";"0";"6";"N";"0.45";"1.35";"None";"-2.28";"-4.70";"1";"MOL";"0";"18";"9";"5";"0";"279.0620";"0.33";"ACID";"C8H14N3O6P";"Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1";"VWFCHDSQECPREK-LURJTMIESA-N"
"CHEMBL2104607";"NIKETHAMIDE";"CARDITONIC|Coramine|NICETHAMIDE|NIKETHAMIDE|NSC-130820|Nikethyl";"Small molecule";"4.0";"178.24";"6";"15";"1.56";"33.20";"2";"0";"0";"3";"Y";"0.70";"None";"3.61";"0.77";"0.77";"1";"MOL";"0";"13";"3";"0";"0";"178.1106";"-1.91";"NEUTRAL";"C10H14N2O";"CCN(CC)C(=O)c1cccnc1";"NCYVXEGFNDZQCU-UHFFFAOYSA-N"
"CHEMBL395091";"ESKETAMINE";"(-)-KETAMINE|ESKETAMINE|JNJ-54135419|KETA-S|KETAMINE, (S)-|KETAMINE, S-|KETAVED|L-KETAMINE|S-(-)-KETAMINE|S-KETAMINE";"Small molecule";"4.0";"237.73";"6";"30";"2.90";"29.10";"2";"1";"0";"2";"Y";"0.86";"None";"7.16";"3.35";"3.15";"1";"MOL";"0";"16";"2";"1";"0";"237.0920";"0.02";"NEUTRAL";"C13H16ClNO";"CN[C@]1(c2ccccc2Cl)CCCCC1=O";"YQEZLKZALYSWHR-ZDUSSCGKSA-N"
"CHEMBL14053";"TRICHLOROACETIC ACID";"ACETIC ACID, TRICHLORO-|NSC-215204|TCAA|TRICHLOROACETATE|TRICHLOROACETIC ACID|Trichloroethanoic acid";"Small molecule";"4.0";"163.39";"118";"581";"1.44";"37.30";"1";"1";"0";"0";"Y";"0.55";"1.72";"None";"1.53";"-2.00";"0";"MOL";"0";"7";"2";"1";"0";"161.9042";"-0.03";"ACID";"C2HCl3O2";"O=C(O)C(Cl)(Cl)Cl";"YNJBWRMUSHSURL-UHFFFAOYSA-N"
"CHEMBL146624";"MITOGLITAZONE";"CAY-10415|J730.386F|MSD-9|MSDC-0160|Mitoglitazone|PNU-91325|U-91325";"Small molecule";"2.0";"370.43";"10";"13";"2.80";"85.36";"6";"1";"0";"7";"N";"0.75";"6.61";"2.78";"3.15";"2.33";"2";"MOL";"0";"26";"6";"1";"0";"370.0987";"-0.61";"NEUTRAL";"C19H18N2O4S";"CCc1ccc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)nc1";"IRNJSRAGRIZIHD-UHFFFAOYSA-N"
"CHEMBL256087";"MENTHOL";"AQUA-COOL|AQUASOOTHE|ARJUN|CATARRH|DERMACOOL|DL-MENTHOL|FEMA NO. 2665|Fisherman's Friend Lozenges|HALLS|KARVOL|LOCKETS|MEGGEZONE|MEGGEZONES|MENTHOL|MENTHOL RACEMATE|MENTHOL, CIS-1,3,TRANS-1,4-|MENTHOL, DL-|MUIRS|NSC-2603|RAC-MENTHOL|RACEMENTHOL|TIXYLIX DECONGESTANT INH|Therapeutic Mineral Ice|VOCALZONE";"Small molecule";"4.0";"156.27";"34";"118";"2.44";"20.23";"1";"1";"0";"1";"Y";"0.62";"None";"None";"2.66";"2.66";"0";"MOL";"0";"11";"1";"1";"0";"156.1514";"1.86";"NEUTRAL";"C10H20O";"CC1CCC(C(C)C)C(O)C1";"NOOLISFMXDJSKH-UHFFFAOYSA-N"
"CHEMBL1319362";"HOMATROPINE HYDROBROMIDE";"DL-Homatropine hydrobromide|HOMATROPINE HYDROBROMIDE|HOMATROPINI HYDROBROMIDUM|Isopto Homatropine|NSC-757047";"Small molecule";"4.0";"356.26";"118";"286";"1.89";"49.77";"4";"1";"0";"3";"N";"0.86";"11.99";"9.38";"1.59";"-0.38";"1";"MOL";"0";"20";"4";"1";"0";"275.1521";"0.59";"BASE";"C16H22BrNO3";"Br.CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)c1ccccc1)C2";"DWSGTFTVBLXELC-RDYJJYPNSA-N"
"CHEMBL2103736";"FENOPROFEN CALCIUM";"69323|FENOPROFEN CALCIUM|FENOPROFEN CALCIUM SALT DIHYDRATE|FENOPRON|FEPRON|FEPRONA|NALGESIC|Nalfon";"Small molecule";"4.0";"558.64";"2";"3";"3.67";"46.53";"2";"1";"0";"4";"N";"0.89";"3.96";"None";"3.65";"0.47";"2";"MOL";"0";"18";"3";"1";"0";"242.0943";"-0.26";"ACID";"C30H30CaO8";"CC(C(=O)[O-])c1cccc(Oc2ccccc2)c1.CC(C(=O)[O-])c1cccc(Oc2ccccc2)c1.O.O.[Ca+2]";"LZPBLUATTGKZBH-UHFFFAOYSA-L"
"CHEMBL2218894";"FLUVASTATIN SODIUM";"ALMASTATIN|CANEF|CRANOC|DORISIN XL|FLUINDOSTATIN|FLUVASTATIN SODIUM|FLUVASTATIN SODIUM SALT|FRACTAL|LESCOL XL|LIPAXAN|LOCHOL|LOCOL|LUVINSTA XL|Lescol|NANDOVAR XL|PINMACTIL|PRIMEXIN|STEFLUVIN XL|VASTIN|XU 62-320|XU-62-320";"Small molecule";"4.0";"433.45";"24";"85";"4.63";"82.69";"4";"3";"0";"8";"N";"0.50";"4.54";"None";"3.83";"1.05";"3";"MOL";"0";"30";"5";"3";"0";"411.1846";"0.03";"ACID";"C24H25FNNaO4";"CC(C)n1c(/C=C/C(O)CC(O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21.[Na+]";"ZGGHKIMDNBDHJB-CALJPSDSSA-M"
"CHEMBL1200850";"GANCICLOVIR SODIUM";"CYTOVENE|CYTOVENE IV|GANCICLOVIR|GANCICLOVIR (AS SODIUM)|GANCICLOVIR SODIUM|GANCICLOVIR SODIUM SALT|RS-21592 SODIUM";"Small molecule";"4.0";"277.22";"";"";"-1.97";"139.28";"8";"4";"0";"5";"N";"0.49";"10.16";"0.58";"-2.18";"-2.18";"2";"MOL";"0";"18";"9";"5";"0";"255.0968";"0.38";"NEUTRAL";"C9H12N5NaO4";"Nc1nc([O-])c2ncn(COC(CO)CO)c2n1.[Na+]";"JJICLMJFIKGAAU-UHFFFAOYSA-M"
"CHEMBL2218892";"EXAMETAZIME";"DL HM-PAO|DL-HM-PAO|EXAMETAZIME|HEXAMETAZINE";"Small molecule";"3.0";"272.39";"1";"2";"1.67";"89.24";"6";"4";"0";"8";"N";"0.31";"9.65";"8.48";"0.93";"-0.04";"0";"MOL";"0";"19";"6";"4";"0";"272.2212";"-0.02";"NEUTRAL";"C13H28N4O2";"C/C(=N\O)C(C)NCC(C)(C)CNC(C)/C(C)=N/O";"BPNZYADGDZPRTK-MAEUFBSDSA-N"
"CHEMBL1294";"QUINIDINE";"(8R,9S)-QUINIDINE|.BETA.-QUINIDINE|CONQUININE|KINIDIN|PITAYINE|QUINIDINE";"Small molecule";"4.0";"324.42";"116";"2225";"3.17";"45.59";"4";"1";"0";"4";"N";"0.88";"13.89";"9.05";"2.51";"0.86";"2";"MOL";"0";"24";"4";"1";"0";"324.1838";"0.83";"BASE";"C20H24N2O2";"C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12";"LOUPRKONTZGTKE-LHHVKLHASA-N"
"CHEMBL1200965";"BACAMPICILLIN HYDROCHLORIDE";"AMBAXIN|BACAMPICILLIN HCL|BACAMPICILLIN HYDROCHLORIDE|BECAMPICILLIN HYDROCHLORIDE|NSC-758228|Spectrobid";"Small molecule";"4.0";"501.99";"7";"16";"1.30";"137.26";"9";"2";"0";"7";"N";"0.35";"11.72";"7.23";"1.47";"1.25";"1";"MOL";"0";"32";"10";"3";"0";"465.1570";"0.47";"NEUTRAL";"C21H28ClN3O7S";"CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C.Cl";"IWVTXAGTHUECPN-ANBBSHPLSA-N"
"CHEMBL4594460";"AT-1501";"AT-1501";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108518";"GELATIN";"GELATIN|GELATIN LIMED BONE|GELATIN, UNSPECIFIED|GELATIN,ABSORBABLE|GELATIN,ABSORBABLE FILM|GELATIN,ABSORBABLE POWDER|GELATIN,ABSORBABLE SPONGE|GELATINA|GELATINE|GELOFUSINE|GPPE INF|HAEMACCEL|ISOPLEX|VOLPLEX";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108232";"COAL TAR";"ALPHOSYL|AquaTar|CAPASAL|CLINITAR|COAL TAR|COAL TAR (IN SHAMPOO)|COAL TAR (NON SHAMPOO)|COAL TAR SOLUTION|COAL TAR, PREPARED|COAL TAR,COLLOIDAL|COAL TAR,CRUDE|COAL TAR,REFINED|COCOIS CO|DENOREX|ESTAR|Fototar|GELCOTAR|GENISOL|IONIL T|Ionil-T|Ionil-T-Plus|LAVATAR|NEUTROGENA|PATTERSON'S|PENTRAX|PIX LITHANTHRACIS|PIXALBOL|POLYTAR AF|POLYTAR PLUS|POMADE U.B.H.|PSORIDERM|ST JOHNS|STANTAR|Vanseb-T|Zetar";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4298023";"M-1095";"ALX-0761|ALX0761|M-1095|M1095|SONELOKIMAB";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095354";"ONTERODRIMER";"KB-195|KB195|ONTERODRIMER";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095355";"POTASSIUM MAGNESIUM CITRATE (4:1:2)";"POTASSIUM MAGNESIUM CITRATE (4:1:2)";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108553";"PEPPERMINT";"AE-PEPPERMINT|B1449|BRANDY MINT FLOWERING TOP|LAMB MINT FLOWERING TOP|MENTHA CRISPA FLOWERING TOP|MENTHA DUMETORUM FLOWERING TOP|MENTHA PIPERITA|MENTHA PIPERITA FLOWERING TOP|MENTHA X PIPERITA|MENTHA X PIPERITA FLOWERING TOP|PEPPERMINT|PEPPERMINT FLOWERING TOP|PEPPERMINT POWDER|PEPPERMINT WHOLE|PEPPERMINT, FRESH|PEPPERMINT,FRESH";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201477";"POLYESTRADIOL PHOSPHATE";"ESTRADIOL PHOSPHATE POLYMER|Estradurin|LEO 114|LEO-114|POLYEST PHOS|POLYESTRADIOL PHOS PHOSPHATE|POLYESTRADIOL PHOSPHATE";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108938";"CADEXOMER IODINE";"CADEXOMER IODINE|IODOFLEX|Iodosorb";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL260829";"NEFIRACETAM";"NEFIRACETAM|NSC-759830";"Small molecule";"2.0";"246.31";"7";"22";"1.86";"49.41";"2";"1";"0";"3";"Y";"0.88";"13.75";"None";"1.58";"1.58";"1";"MOL";"0";"18";"4";"1";"0";"246.1368";"-1.69";"NEUTRAL";"C14H18N2O2";"Cc1cccc(C)c1NC(=O)CN1CCCC1=O";"NGHTXZCKLWZPGK-UHFFFAOYSA-N"
"CHEMBL811";"BROMPHENIRAMINE";"BPN|BROMPHENIRAMINE|BROTANE|Bromfed|Bromfenex|Brompheniramine|Dimetane|Dimetapp|Lodrane";"Small molecule";"4.0";"319.25";"22";"36";"3.93";"16.13";"2";"0";"0";"5";"N";"0.83";"None";"9.48";"3.75";"1.68";"2";"MOL";"0";"19";"2";"0";"0";"318.0732";"-1.24";"BASE";"C16H19BrN2";"CN(C)CCC(c1ccc(Br)cc1)c1ccccn1";"ZDIGNSYAACHWNL-UHFFFAOYSA-N"
"CHEMBL1908391";"MASITINIB";"AB-1010|AB1010|Kinavet|MASICAN|MASITINIB|MASITINIB MESILATE|MASITINIB MESYLATE|MASITINIB METHANESULFONATE|MASIVIERA|Masitinib|Masivet";"Small molecule";"4.0";"498.66";"484";"765";"5.26";"73.39";"7";"2";"1";"7";"N";"0.36";"12.70";"7.84";"4.97";"4.39";"4";"MOL";"0";"36";"7";"2";"1";"498.2202";"-2.11";"NEUTRAL";"C28H30N6OS";"Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1";"WJEOLQLKVOPQFV-UHFFFAOYSA-N"
"CHEMBL1682";"SORBITOL";"7B5697N|D-GLUCITOL|D-GLUCITOL SYRUP|D-SORBITOL|E 420|E-420(I)|E420|FEMA NO. 3029|GLUCITOL, D-|INS NO.420(I)|INS-420(I)|ISOMALT IMPURITY, SORBITOL-|NEOSORB P 60W|NSC-25944|SORBITOL|SORBITOL (E420)|SORBITOL SOLUTIONS|Sorbitol";"Small molecule";"4.0";"182.17";"11";"23";"-3.59";"121.38";"6";"6";"1";"5";"N";"0.26";"12.59";"None";"-3.73";"-3.73";"0";"MOL";"0";"12";"6";"6";"1";"182.0790";"1.14";"NEUTRAL";"C6H14O6";"OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO";"FBPFZTCFMRRESA-JGWLITMVSA-N"
"CHEMBL2146125";"MAGNESIUM";"MAGNESIUM";"Small molecule";"3.0";"26.32";"1";"14";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"26.0007";"None";"None";"H2Mg";"[MgH2]";"RSHAOIXHUHAZPM-UHFFFAOYSA-N"
"CHEMBL2218916";"DURAPATITE";"Alveograf|DURAPATITE|HYDROXYAPATITE|OSSOPAN|OSSOPAN 200|OSSOPAN 800|Periograf|TRIBASIC CALCIUM PHOSPHATE|WIN 40350|WIN-40350";"Small molecule";"4.0";"502.31";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"501.6760";"None";"None";"HCa5O13P3";"O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[OH-]";"XYJRXVWERLGGKC-UHFFFAOYSA-D"
"CHEMBL154111";"SALSALATE";"DISALICYCLIC ACID|Disalcid|NSC-49171|SALICYLIC ACID, BIMOLECULAR ESTER|SALICYLSALICYLIC ACID|SALSALATE|SASAPYRINE";"Small molecule";"4.0";"258.23";"118";"310";"2.31";"83.83";"4";"2";"0";"3";"N";"0.65";"3.40";"None";"3.64";"0.23";"2";"MOL";"0";"19";"5";"2";"0";"258.0528";"-0.10";"ACID";"C14H10O5";"O=C(Oc1ccccc1C(=O)O)c1ccccc1O";"WVYADZUPLLSGPU-UHFFFAOYSA-N"
"CHEMBL848";"LENALIDOMIDE";"CC-5013|CDC-501|LENALIDOMIDE|NSC-747972|Revlimid|SYP-1512";"Small molecule";"4.0";"259.26";"616";"833";"0.03";"92.50";"4";"2";"0";"1";"N";"0.55";"11.61";"2.31";"-0.71";"-0.71";"1";"MOL";"0";"19";"6";"3";"0";"259.0957";"0.28";"NEUTRAL";"C13H13N3O3";"Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O";"GOTYRUGSSMKFNF-UHFFFAOYSA-N"
"CHEMBL485747";"HYDROXYTYROSOL";"HOMOPROTOCATECHUYL ALCOHOL|HYDROXYTYROSOL";"Small molecule";"3.0";"168.19";"14";"15";"1.02";"60.69";"3";"3";"0";"3";"N";"0.59";"9.51";"None";"1.33";"1.33";"1";"MOL";"0";"12";"3";"3";"0";"168.0786";"1.17";"NEUTRAL";"C9H12O3";"OCCCc1ccc(O)c(O)c1";"DPTPQXXDBLPEOP-UHFFFAOYSA-N"
"CHEMBL1025";"ISOFLUROPHATE";"DYFLOS|FLUOSTIGMINE|Floropryl|Fluostigmine|ISOFLUROPHATE|Isoflurophate|NSC-727370";"Small molecule";"4.0";"184.15";"8";"421";"2.91";"35.53";"3";"0";"0";"4";"N";"0.63";"None";"None";"1.76";"1.76";"0";"MOL";"0";"11";"3";"0";"0";"184.0665";"-0.31";"None";"C6H14FO3P";"CC(C)OP(=O)(F)OC(C)C";"MUCZHBLJLSDCSD-UHFFFAOYSA-N"
"CHEMBL3989476";"PEGAMOTECAN";"EZ-246|PEG-CAMPTOTHECIN|PEGAMOTECAN|Prothecan";"Small molecule";"2.0";"980.98";"";"";"3.32";"251.64";"18";"2";"2";"15";"N";"0.08";"11.41";"3.37";"1.73";"1.73";"6";"MOL";"0";"72";"20";"2";"2";"980.3229";"0.18";"NEUTRAL";"C52H48N6O14";"CC[C@@]1(OC(=O)[C@H](C)NC(=O)COCCOCC(=O)N[C@@H](C)C(=O)O[C@]2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3cc4ccccc4nc3-2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1";"DZNNFZGDBUXWMV-ZUWDIFAMSA-N"
"CHEMBL2110900";"DAPOXETINE";"DAPOXETINE|KUTUB|LY-210448";"Small molecule";"4.0";"305.42";"4";"21";"4.91";"12.47";"2";"0";"0";"6";"N";"0.64";"None";"8.96";"4.67";"3.10";"3";"MOL";"0";"23";"2";"0";"0";"305.1780";"-0.49";"BASE";"C21H23NO";"CN(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1";"USRHYDPUVLEVMC-FQEVSTJZSA-N"
"CHEMBL605525";"DP001";"2MD|DP001";"Small molecule";"2.0";"416.65";"5";"39";"5.70";"60.69";"3";"3";"1";"6";"N";"0.49";"None";"None";"4.58";"4.58";"0";"MOL";"0";"30";"3";"3";"1";"416.3290";"2.23";"NEUTRAL";"C27H44O3";"C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@H]1O";"UHMPCVGLSKFXHR-NAQZCRMNSA-N"
"CHEMBL470670";"LEVOMENTHOL";"L-MENTHOL|LEVOMENTHOL";"Small molecule";"3.0";"156.27";"15";"43";"2.44";"20.23";"1";"1";"0";"1";"Y";"0.62";"None";"None";"2.66";"2.66";"0";"MOL";"0";"11";"1";"1";"0";"156.1514";"1.86";"NEUTRAL";"C10H20O";"CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O";"NOOLISFMXDJSKH-KXUCPTDWSA-N"
"CHEMBL1140";"NIACINAMIDE";"FREEDERM|NIACIN (AS NIACINAMIDE)|NIACINAMID|NIACINAMIDE|NIATIN|NICAM|NICOBION|NICOTINAMIDE|NICOTINAMIDUM|NICOTINIC ACID AMIDE|NICOTYLAMIDE|NSC-13128|NSC-27452|Niacinamide|PAPULEX";"Small molecule";"4.0";"122.13";"156";"873";"0.18";"55.98";"2";"1";"0";"1";"Y";"0.58";"13.39";"3.63";"-0.39";"-0.39";"1";"MOL";"0";"9";"3";"2";"0";"122.0480";"-1.30";"NEUTRAL";"C6H6N2O";"NC(=O)c1cccnc1";"DFPAKSUCGFBDDF-UHFFFAOYSA-N"
"CHEMBL975";"MESNA";"COENZYME M SODIUM SALT|D 7093|D-7093|MESNA|MISTABRON|Mesnex|NSC-113891|UROMITEXAN";"Small molecule";"4.0";"164.18";"190";"724";"-0.20";"54.37";"3";"2";"0";"2";"Y";"0.41";"-1.16";"None";"-0.40";"-2.78";"0";"MOL";"0";"7";"3";"1";"0";"141.9758";"0.01";"ACID";"C2H5NaO3S2";"O=S(=O)([O-])CCS.[Na+]";"XOGTZOOQQBDUSI-UHFFFAOYSA-M"
"CHEMBL1201772";"PRASUGREL";"EFIENT|LY-640315|NSC-759625|PRASUGREL";"Small molecule";"4.0";"373.45";"13";"42";"3.89";"46.61";"5";"0";"0";"5";"N";"0.75";"None";"5.12";"4.31";"4.30";"2";"MOL";"0";"26";"4";"0";"0";"373.1148";"-0.92";"NEUTRAL";"C20H20FNO3S";"CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2";"DTGLZDAWLRGWQN-UHFFFAOYSA-N"
"CHEMBL142438";"NITROGEN";"DINITROGEN|E-941|E941|INS NO.941|INS-941|MOLECULAR NITROGEN|NITROGEN|NITROGEN (N2)|NITROGEN GAS|NITROGEN, LIQUID|Nitrogen";"Small molecule";"4.0";"28.01";"1";"1";"0.03";"47.58";"2";"0";"0";"0";"Y";"0.35";"None";"None";"0.31";"0.31";"0";"MOL";"0";"2";"2";"0";"0";"28.0061";"-0.55";"None";"N2";"N#N";"IJGRMHOSHXDMSA-UHFFFAOYSA-N"
"CHEMBL2104496";"THIAMINE MONONITRATE";"ANEURINE MONONITRATE|BETABION MONONITRATE|THIAMIN MONONITRATE|THIAMINE MONONITRATE|THIAMINE NITRATE|THIAMINE NITRATE (SALT)|THIAMINI MONONITRAS|VITAMIN B1 (AS THIAMINE NITRATE)|VITAMIN B1 MONONITRATE";"Small molecule";"3.0";"327.37";"";"";"0.61";"75.91";"5";"2";"0";"4";"N";"0.79";"None";"5.54";"-3.10";"-3.10";"2";"MOL";"0";"18";"5";"3";"0";"265.1118";"-0.10";"NEUTRAL";"C12H17N5O4S";"Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.O=[N+]([O-])[O-]";"UIERGBJEBXXIGO-UHFFFAOYSA-N"
"CHEMBL2218917";"CEVIMELINE HYDROCHLORIDE";"AF-102B|AF102B|CEVIMELINE|CEVIMELINE HCL|CEVIMELINE HYDROCHLORIDE|CEVIMELINE HYDROCHLORIDE HEMIHYDRATE|CEVIMELINE HYDROCHLORIDE HYDRATE|Evoxac|FKS-508|SALIGREN|SND-5008|SNI-2011|SNK-508";"Small molecule";"4.0";"253.79";"2";"4";"1.56";"12.47";"3";"0";"0";"0";"Y";"0.59";"None";"8.59";"1.00";"-0.22";"0";"MOL";"0";"13";"2";"0";"0";"199.1031";"1.15";"BASE";"C10H20ClNO2S";"CC1OC2(CS1)CN1CCC2CC1.Cl.O";"JKJRNPOQQPBPOV-UHFFFAOYSA-N"
"CHEMBL278020";"NEOSTIGMINE";"MIOSTIN|NEOSTIGMINE|NEOSTIGMINE (CATION)|NEOSTIGMINE CATION|NEOSTIGMINE HYDROXIDE|NEOSTIGMINE ION";"Small molecule";"4.0";"223.30";"25";"50";"1.94";"29.54";"2";"0";"0";"2";"Y";"0.72";"None";"None";"-2.25";"-2.25";"1";"MOL";"0";"16";"4";"0";"0";"223.1441";"-0.26";"None";"C12H19N2O2+";"CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1";"ALWKGYPQUAPLQC-UHFFFAOYSA-N"
"CHEMBL1200588";"CLINDAMYCIN HYDROCHLORIDE";"ANTIROBE|CLEOCIN HYDROCHLORIDE|CLINDAMYCIN (AS HYDROCHLORIDE)|CLINDAMYCIN HCL|CLINDAMYCIN HYDROCHLORIDE|CLINSOL|CLINTABS|Cleocin|Clindamycin Hydrochloride|DALACIN C|NSC-756696|SOBELIN|U-25179E";"Small molecule";"4.0";"461.45";"19";"48";"0.39";"102.26";"7";"4";"0";"7";"N";"0.44";"12.41";"7.55";"1.04";"0.65";"0";"MOL";"0";"27";"7";"4";"0";"424.1799";"0.60";"NEUTRAL";"C18H34Cl2N2O5S";"CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1.Cl";"AUODDLQVRAJAJM-XJQDNNTCSA-N"
"CHEMBL1626570";"HEXOCYCLIUM METHYLSULFATE";"HEXOCYCLIUM METHYL SULFATE|HEXOCYCLIUM METHYLSULFATE|HEXOCYCLIUM METHYLSULPHATE|HEXOCYCLIUM METILSULFATE|HEXOCYCLIUM METILSULPHATE|NSC-30256|Tral";"Small molecule";"4.0";"428.60";"";"";"2.85";"23.47";"2";"1";"0";"4";"N";"0.86";"13.51";"4.95";"-0.99";"-0.99";"1";"MOL";"0";"23";"3";"1";"0";"317.2587";"-0.09";"NEUTRAL";"C21H36N2O5S";"COS(=O)(=O)[O-].C[N+]1(C)CCN(CC(O)(c2ccccc2)C2CCCCC2)CC1";"NSILVESQCSUIAJ-UHFFFAOYSA-M"
"CHEMBL1200514";"DEMECARIUM BROMIDE";"BC-48|DEMECARIUM BROMIDE|DEMEKASTIGMINE BROMIDE|Humorsol|TOSMILEN";"Small molecule";"4.0";"716.60";"5";"11";"6.76";"59.08";"4";"0";"2";"15";"N";"0.18";"None";"None";"-1.42";"-1.42";"2";"MOL";"0";"40";"8";"0";"2";"556.3978";"-0.14";"None";"C32H52Br2N4O4";"CN(CCCCCCCCCCN(C)C(=O)Oc1cccc([N+](C)(C)C)c1)C(=O)Oc1cccc([N+](C)(C)C)c1.[Br-].[Br-]";"YHKBUDZECQDYBR-UHFFFAOYSA-L"
"CHEMBL509";"MECLOFENAMIC ACID";"CI-583|CL-583|INF 4668|INF-4668|MECLOFENAMATE|MECLOFENAMIC ACID|Meclodium|Meclofenamate|Meclomen|NSC-95309";"Small molecule";"4.0";"296.15";"143";"417";"4.74";"49.33";"2";"2";"0";"3";"N";"0.86";"3.79";"None";"6.09";"2.82";"2";"MOL";"0";"19";"3";"2";"0";"295.0167";"-0.98";"ACID";"C14H11Cl2NO2";"Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl";"SBDNJUWAMKYJOX-UHFFFAOYSA-N"
"CHEMBL1201170";"LITHIUM CITRATE";"LITHIUM CITRATE";"Small molecule";"4.0";"209.92";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"210.0515";"None";"None";"C6H5Li3O7";"O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Li+].[Li+].[Li+]";"WJSIUCDMWSDDCE-UHFFFAOYSA-K"
"CHEMBL661";"ALPRAZOLAM";"ALPRAZOLAM|ALPRAZOLAM CIV|NSC-760140|Niravam|U 31,889|U-31,889|U-31889|XANAX XR|Xanax";"Small molecule";"4.0";"308.77";"165";"821";"3.58";"43.07";"4";"0";"0";"1";"N";"0.69";"None";"5.01";"3.02";"3.02";"3";"MOL";"0";"22";"4";"0";"0";"308.0829";"-0.84";"NEUTRAL";"C17H13ClN4";"Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2";"VREFGVBLTWBCJP-UHFFFAOYSA-N"
"CHEMBL1316";"CARPROFEN";"CARPROFEN|CARPROFEN FOR VETERINARY USE|NSC-297935|RO 20-5720/000|Rimadyl|Ro-20-5720-000";"Small molecule";"4.0";"273.72";"33";"96";"4.16";"53.09";"1";"2";"0";"2";"N";"0.74";"4.42";"None";"3.88";"1.00";"3";"MOL";"0";"19";"3";"2";"0";"273.0557";"-0.08";"ACID";"C15H12ClNO2";"CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12";"PUXBGTOOZJQSKH-UHFFFAOYSA-N"
"CHEMBL713";"ENTECAVIR";"ANHYDROUS ENTECAVIR|BMS-200475-01|Baraclude|ENTECAVIR|ENTECAVIR ANHYDROUS|ENTECAVIR HYDRATE|ENTECAVIR MONOHYDRATE|SQ-34676|SQ34676";"Small molecule";"4.0";"277.28";"25";"312";"-0.83";"130.05";"7";"4";"0";"2";"N";"0.53";"10.17";"0.74";"-1.96";"-1.96";"2";"MOL";"0";"20";"8";"5";"0";"277.1175";"1.03";"NEUTRAL";"C12H15N5O3";"C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21";"QDGZDCVAUDNJFG-FXQIFTODSA-N"
"CHEMBL1200515";"DESERPIDINE";"DESERPIDINE|DESERPIDINE, (-)-|HALMONYL|Harmonyl|NSC-72138|RECANESCIN";"Small molecule";"4.0";"578.66";"14";"25";"4.16";"108.55";"9";"1";"1";"7";"N";"0.41";"None";"7.40";"3.69";"3.39";"3";"MOL";"0";"42";"10";"1";"1";"578.2628";"0.98";"NEUTRAL";"C32H38N2O8";"COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC";"CVBMAZKKCSYWQR-WCGOZPBSSA-N"
"CHEMBL42336";"METHIONINE";"L-METHIONINE|METHIONINE|NSC-22946|Racemethionine";"Small molecule";"4.0";"149.21";"23";"87";"0.15";"63.32";"3";"2";"0";"4";"N";"0.60";"2.53";"9.50";"-2.19";"-2.19";"0";"MOL";"0";"9";"3";"3";"0";"149.0510";"0.34";"ZWITTERION";"C5H11NO2S";"CSCC[C@H](N)C(=O)O";"FFEARJCKVFRZRR-BYPYZUCNSA-N"
"CHEMBL1800807";"ANACETRAPIB";"ANACETRAPIB|MK-0859|MK0859";"Small molecule";"3.0";"637.51";"21";"108";"9.76";"38.77";"3";"0";"2";"6";"N";"0.25";"None";"None";"9.30";"9.30";"3";"MOL";"0";"44";"4";"0";"2";"637.1675";"-0.15";"NEUTRAL";"C30H25F10NO3";"COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C";"MZZLGJHLQGUVPN-HAWMADMCSA-N"
"CHEMBL1117";"IDARUBICIN";"IDARUBICIN|Idamycin|Idarubicin";"Small molecule";"4.0";"497.50";"175";"1279";"1.02";"176.61";"10";"5";"0";"3";"N";"0.33";"8.02";"9.18";"1.51";"1.06";"2";"MOL";"0";"36";"10";"6";"1";"497.1686";"1.67";"BASE";"C26H27NO9";"CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O";"XDXDZDZNSLXDNA-TZNDIEGXSA-N"
"CHEMBL1201163";"SUFENTANIL CITRATE";"DSUVIA|R 33800|R-33800|SUFENTA PRESERVATIVE FREE|SUFENTANIL CITRATE|SUFENTANIL CITRATE CII|Sufenta|Sufental";"Small molecule";"4.0";"578.68";"9";"22";"4.21";"32.78";"4";"0";"0";"8";"N";"0.68";"None";"8.86";"3.61";"2.13";"2";"MOL";"0";"27";"4";"0";"0";"386.2028";"-1.18";"BASE";"C28H38N2O9S";"CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O";"OJCZPLDERGDQRJ-UHFFFAOYSA-N"
"CHEMBL761";"NAPHAZOLINE";"NAFAZOLIN|NAPHAZOLINE|Nafazair|Naphazoline";"Small molecule";"4.0";"210.28";"25";"60";"2.38";"24.39";"2";"1";"0";"2";"Y";"0.81";"None";"10.19";"2.19";"-0.07";"2";"MOL";"0";"16";"2";"1";"0";"210.1157";"-0.35";"BASE";"C14H14N2";"c1ccc2c(CC3=NCCN3)cccc2c1";"CNIIGCLFLJGOGP-UHFFFAOYSA-N"
"CHEMBL3707333";"SODIUM PERBORATE";"BOCASAN|DEXOL|SODIUM PERBORATE";"Small molecule";"4.0";"199.63";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"154.0103";"None";"None";"H4B2Na2O8";"O[B-]1(O)OO[B-](O)(O)OO1.[Na+].[Na+]";"JBUKJLNBQDQXLI-UHFFFAOYSA-N"
"CHEMBL443605";"HEXYLRESORCINOL";"E-586|HEXYLRESORCINOL|Hexylresorcinol|INS NO.586|INS-586|SUCRETS";"Small molecule";"4.0";"194.27";"94";"142";"3.22";"40.46";"2";"2";"0";"5";"N";"0.71";"9.55";"None";"4.10";"4.10";"1";"MOL";"0";"14";"2";"2";"0";"194.1307";"0.99";"NEUTRAL";"C12H18O2";"CCCCCCc1ccc(O)cc1O";"WFJIVOKAWHGMBH-UHFFFAOYSA-N"
"CHEMBL1515";"METHIMAZOLE";"FAVISTAN|MERCAPTIZOLE|METHIMAZOLE|Methimazole|NSC-38608|THIAMAZOLE|Tapazole";"Small molecule";"4.0";"114.17";"151";"2251";"0.71";"17.82";"3";"1";"0";"0";"Y";"0.49";"7.87";"5.21";"0.86";"0.73";"1";"MOL";"0";"7";"2";"0";"0";"114.0252";"-1.71";"NEUTRAL";"C4H6N2S";"Cn1ccnc1S";"PMRYVIKBURPHAH-UHFFFAOYSA-N"
"CHEMBL1201165";"QUINESTROL";"Estrovis|NSC-759637|QUINESTROL|W 3566|W-3566";"Small molecule";"4.0";"364.53";"26";"64";"5.23";"29.46";"2";"1";"1";"2";"N";"0.73";"None";"None";"5.40";"5.40";"1";"MOL";"0";"27";"2";"1";"1";"364.2402";"1.13";"NEUTRAL";"C25H32O2";"C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC5CCCC5)ccc4[C@H]3CC[C@@]21C";"PWZUUYSISTUNDW-VAFBSOEGSA-N"
"CHEMBL15870";"INDOPROFEN";"BOR-IND|FLOSIN|FLOSINT|INDOPROFEN|ISINDONE|K 4277|K-4277|NSC-757065|PRAXIS|REUMOFENE";"Small molecule";"4.0";"281.31";"37";"73";"3.04";"57.61";"2";"1";"0";"3";"N";"0.94";"3.74";"None";"2.86";"-0.43";"2";"MOL";"0";"21";"4";"1";"0";"281.1052";"-0.39";"ACID";"C17H15NO3";"CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1";"RJMIEHBSYVWVIN-UHFFFAOYSA-N"
"CHEMBL24944";"TRIBROMSALAN";"ET-394|NSC-20526|TEMASEPT IV|TRIBROMSALAN|Tribromsalan|Tuasol 100|WR-34912";"Small molecule";"4.0";"449.92";"140";"953";"4.93";"49.33";"2";"2";"0";"2";"N";"0.68";"6.16";"None";"5.07";"3.86";"2";"MOL";"0";"19";"3";"2";"0";"446.8105";"-1.04";"ACID";"C13H8Br3NO2";"O=C(Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1O";"KVSKGMLNBAPGKH-UHFFFAOYSA-N"
"CHEMBL1711280";"DOTHIEPIN HYDROCHLORIDE";"DOPRESS|DOSULEPIN HYDROCHLORIDE|DOTHAPAX 25|DOTHAPAX 75|DOTHEP|DOTHIEPIN HCL|DOTHIEPIN HYDROCHLORIDE|KEN-PRO|NSC-172130|PREPADINE|PROTHIADEN|THADEN";"Small molecule";"4.0";"331.91";"11";"17";"4.68";"3.24";"2";"0";"0";"3";"N";"0.81";"None";"9.76";"4.52";"2.19";"2";"MOL";"0";"21";"1";"0";"0";"295.1395";"-0.48";"BASE";"C19H22ClNS";"CN(C)CC/C=C1\c2ccccc2CSc2ccccc21.Cl";"XUPZAARQDNSRJB-SJDTYFKWSA-N"
"CHEMBL561";"LOMEFLOXACIN";"LOMEFLOXACIN|Lomefloxacin|Maxaquin|OKACYN|SC-47111A";"Small molecule";"4.0";"351.35";"175";"939";"1.80";"74.57";"5";"2";"0";"3";"N";"0.88";"5.45";"8.70";"-0.42";"-0.42";"2";"MOL";"0";"25";"6";"2";"0";"351.1394";"-0.53";"ZWITTERION";"C17H19F2N3O3";"CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21";"ZEKZLJVOYLTDKK-UHFFFAOYSA-N"
"CHEMBL1200343";"PERINDOPRIL ERBUMINE";"Aceon|COVERSYL|MCN-A-2833-109|NSC-758929|PERINDOPRIL ERBUMINE|PERINDOPRIL TERT-BUTYLAMINE|S-9490-3";"Small molecule";"4.0";"441.61";"9";"14";"1.94";"95.94";"5";"2";"0";"8";"N";"0.64";"3.79";"5.48";"0.63";"-0.85";"0";"MOL";"0";"26";"7";"2";"0";"368.2311";"0.08";"ACID";"C23H43N3O5";"CC(C)(C)N.CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC";"IYNMDWMQHSMDDE-MHXJNQAMSA-N"
"CHEMBL2103744";"MORPHINE SULFATE";"ARYMO|ARYMO ER|ASTRAMORPH|ASTRAMORPH PF|AVINZA|DEPODUR|DOLCONTIN|DURAMORPH PF|DUROMORPH|Duramorph|FILNARINE SR|INFUMORPH|KAPANOL|Kadian|MORAXEN|MORCAP|MORCAP SR|MORPHABOND|MORPHABOND ER|MORPHGESIC SR|MORPHINE SULFATE|MORPHINE SULFATE (AUTOINJECTOR)|MORPHINE SULFATE ANHYDROUS|MORPHINE SULFATE CII|MORPHINE SULFATE HYDRATE|MORPHINE SULFATE PENTAHYDRATE|MORPHINE SULFATE,ANHYDROUS|MORPHINE SULPHATE|MORPHINE SULPHATE ANHYDROUS|MORPHINE SULPHATE PENTAHYDRATE|MORPHINI SULFAS|MOSCONTIN|MST CONTINUS|Ms Contin|NSC-11441|ORAMORPH SR|ORAMORPH UDV|Oramorph|RHOTARD|SEVREDOL|SRM-RHOTARD|ZOMORPH";"Small molecule";"4.0";"758.84";"4";"23";"1.20";"52.93";"4";"2";"0";"0";"N";"0.70";"10.26";"9.12";"0.90";"-0.60";"1";"MOL";"0";"21";"4";"2";"0";"285.1365";"2.59";"BASE";"C34H50N2O15S";"CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.O.O.O.O.O.O=S(=O)(O)O";"GRVOTVYEFDAHCL-RTSZDRIGSA-N"
"CHEMBL1200604";"TROPICAMIDE";"BISTROPAMIDE|MYDRIAFAIR|Mydriacyl|NODS|NSC-757372|RO-1-7683|TROPICAMIDE|TROPICAMIDUM|Tropicacyl|VISUMIDRIATIC";"Small molecule";"4.0";"284.36";"152";"378";"2.21";"53.43";"3";"1";"0";"6";"N";"0.88";"None";"5.02";"1.38";"1.38";"2";"MOL";"0";"21";"4";"1";"0";"284.1525";"-0.87";"NEUTRAL";"C17H20N2O2";"CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1";"BGDKAVGWHJFAGW-UHFFFAOYSA-N"
"CHEMBL24924";"FLUINDIONE";"2-(P-FLUOROPHENYL)-1,3-INDANDIONE|FLUINDIONE|PREVISCAN|PREVISCCAN";"Small molecule";"4.0";"240.23";"7";"25";"2.99";"34.14";"2";"0";"0";"1";"Y";"0.72";"4.25";"None";"3.02";"0.15";"2";"MOL";"0";"18";"2";"0";"0";"240.0587";"-0.50";"ACID";"C15H9FO2";"O=C1c2ccccc2C(=O)C1c1ccc(F)cc1";"NASXCEITKQITLD-UHFFFAOYSA-N"
"CHEMBL2138684";"FROVATRIPTAN SUCCINATE";"FROVATRIPTAN SUCCINATE|FROVATRIPTAN SUCCINATE HYDRATE|FROVELAN|Frova|MIGUARD|NSC-760422|SB 209509 AX|SB 209509-AX|SB-209509-AX|SB-209509AX|VML 251|VML-251";"Small molecule";"4.0";"379.41";"30";"77";"1.34";"70.91";"2";"3";"0";"2";"N";"0.74";"None";"10.42";"1.08";"-1.74";"2";"MOL";"0";"18";"4";"4";"0";"243.1372";"-0.45";"BASE";"C18H25N3O6";"CN[C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1.O.O=C(O)CCC(=O)O";"CUETXFMONOSVJA-KLQYNRQASA-N"
"CHEMBL646";"TRIAZOLAM";"Halcion|KENTION|N05CD05|TRIAZOLAM|TRIAZOLAM CIV|U-33,030|U-33030";"Small molecule";"4.0";"343.22";"55";"1594";"4.23";"43.07";"4";"0";"0";"1";"N";"0.66";"None";"4.26";"3.63";"3.63";"3";"MOL";"0";"23";"4";"0";"0";"342.0439";"-0.87";"NEUTRAL";"C17H12Cl2N4";"Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2";"JOFWLTCLBGQGBO-UHFFFAOYSA-N"
"CHEMBL1200761";"CHLOROTRIANISENE";"CHLOROTRIANISENE|CHLORTRIANISESTROL|NSC-10108|TRIANISESTROL|Tace";"Small molecule";"4.0";"380.87";"41";"80";"5.87";"27.69";"3";"0";"1";"6";"N";"0.50";"None";"None";"5.43";"5.43";"3";"MOL";"0";"27";"3";"0";"1";"380.1179";"-0.09";"NEUTRAL";"C23H21ClO3";"COc1ccc(C(Cl)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1";"BFPSDSIWYFKGBC-UHFFFAOYSA-N"
"CHEMBL1000";"CETIRIZINE";"AC-170|CETIDERM|CETIRIZINE";"Small molecule";"4.0";"388.90";"41";"197";"3.15";"53.01";"4";"1";"0";"8";"N";"0.70";"3.59";"7.42";"0.87";"0.65";"2";"MOL";"0";"27";"5";"1";"0";"388.1554";"-1.21";"ACID";"C21H25ClN2O3";"O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1";"ZKLPARSLTMPFCP-UHFFFAOYSA-N"
"CHEMBL863";"CYSTEINE";"CYSTEINE|CYSTEINUM|Cysteine|Cysteine Hydrochloride|E 920|E920|E921|FEMA NO. 3263|L-CYSTEINE|NSC-8746";"Small molecule";"4.0";"121.16";"25";"89";"-0.67";"63.32";"3";"3";"0";"2";"N";"0.42";"2.35";"9.05";"-2.79";"-2.80";"0";"MOL";"0";"7";"3";"3";"0";"121.0197";"1.14";"ZWITTERION";"C3H7NO2S";"N[C@@H](CS)C(=O)O";"XUJNEKJLAYXESH-REOHCLBHSA-N"
"CHEMBL272427";"TAURURSODIOL";"TAUROURSODEOXYCHOLIC ACID|TAUROURSODESOXYCHOLIC ACID|TAURURSODIOL|UR-906|URSODEOXYCHOLYLTAURINE|URSODOXICOLTAURINE|Ursodeoxy Cholic Acid";"Small molecule";"4.0";"499.71";"25";"63";"3.40";"123.93";"5";"4";"0";"7";"N";"0.40";"-0.80";"None";"1.10";"-0.23";"0";"MOL";"0";"34";"7";"4";"0";"499.2968";"1.77";"ACID";"C26H45NO6S";"C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C";"BHTRKEVKTKCXOH-LBSADWJPSA-N"
"CHEMBL1200729";"CHLORAMPHENICOL SODIUM SUCCINATE";"CHLORAMPHENICOL MONOSUCCINATE SODIUM SALT|CHLORAMPHENICOL SODIUM SUCCINATE|CHLORAMPHENICOLI NATRII SUCCINAS|Chloromyccetin Sod Succ|Chloromycetin|MYCHEL-S|Paraxin|Protophenicol";"Small molecule";"4.0";"445.19";"4";"22";"1.32";"156.07";"7";"3";"0";"10";"N";"0.22";"3.65";"None";"1.14";"-2.19";"1";"MOL";"0";"27";"10";"3";"0";"422.0284";"-0.02";"ACID";"C15H15Cl2N2NaO8";"O=C([O-])CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1.[Na+]";"RPLOPBHEZLFENN-HTMVYDOJSA-M"
"CHEMBL1200386";"PREDNICARBATE";"DERMATOP E EMOLLIENT|Dermatop|HOE 777|HOE-777|LAS-189961|LAS-41003 COMPONENT PREDNICARBATE|LAS189961|NSC-760042|PREDNICARBATE|S 77 0777|S-77 0777|S-77-0777|S-770777";"Small molecule";"4.0";"488.58";"8";"25";"3.70";"116.20";"8";"1";"0";"6";"N";"0.56";"None";"None";"3.83";"3.83";"0";"MOL";"0";"35";"8";"1";"0";"488.2410";"1.75";"NEUTRAL";"C27H36O8";"CCOC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C";"FNPXMHRZILFCKX-KAJVQRHHSA-N"
"CHEMBL1201217";"DYCLONINE";"DYCLONINE";"Small molecule";"4.0";"289.42";"21";"29";"3.92";"29.54";"3";"0";"0";"8";"N";"0.54";"None";"8.36";"3.68";"2.67";"1";"MOL";"0";"21";"3";"0";"0";"289.2042";"-1.01";"NEUTRAL";"C18H27NO2";"CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1";"BZEWSEKUUPWQDQ-UHFFFAOYSA-N"
"CHEMBL404520";"CHLORTETRACYCLINE";"CHLOROTETRACYCLINE|CHLORTETRACYCLINE|Chlortetracycline|E702";"Small molecule";"4.0";"478.89";"124";"864";"0.44";"181.62";"9";"6";"1";"2";"N";"0.33";"2.64";"8.55";"-2.89";"-3.33";"1";"MOL";"0";"33";"10";"7";"1";"478.1143";"1.38";"ZWITTERION";"C22H23ClN2O8";"CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12";"CYDMQBQPVICBEU-XRNKAMNCSA-N"
"CHEMBL514446";"DEHYDROCHOLIC ACID";"DEHYDROCHOLIC ACID|Decholin|Dilabil|NSC-8796|Procholon";"Small molecule";"4.0";"402.53";"23";"33";"4.07";"88.51";"4";"1";"0";"4";"N";"0.77";"4.35";"None";"3.64";"0.71";"0";"MOL";"0";"29";"5";"1";"0";"402.2406";"2.26";"ACID";"C24H34O5";"C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C";"OHXPGWPVLFPUSM-KLRNGDHRSA-N"
"CHEMBL3833402";"ALUMINUM SULFATE";"ALUMINUM SULFATE";"Small molecule";"4.0";"342.15";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"341.8183";"None";"None";"Al2O12S3";"O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[Al+3]";"DIZPMCHEQGEION-UHFFFAOYSA-H"
"CHEMBL238804";"SELEXIPAG";"ACT-293987|NS-304|SELEXIPAG|UPTRAVI";"Small molecule";"4.0";"496.63";"37";"136";"3.90";"101.49";"7";"1";"0";"12";"N";"0.38";"3.77";"1.41";"3.76";"2.82";"3";"MOL";"0";"35";"8";"1";"0";"496.2144";"-0.88";"ACID";"C26H32N4O4S";"CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1";"QXWZQTURMXZVHJ-UHFFFAOYSA-N"
"CHEMBL1773943";"4-IMIDAZOLECARBOXYLIC ACID";"4-Imidazolecarboxylic acid";"Small molecule";"2.0";"112.09";"4";"4";"0.11";"65.98";"2";"2";"0";"1";"N";"0.54";"1.24";"6.13";"-1.38";"-2.63";"1";"MOL";"0";"8";"4";"2";"0";"112.0273";"0.13";"ACID";"C4H4N2O2";"O=C(O)c1c[nH]cn1";"NKWCGTOZTHZDHB-UHFFFAOYSA-N"
"CHEMBL1375743";"ZIPRASIDONE HYDROCHLORIDE";"CP-88,059-1|CP-88059-1|CP-880591|Geodon|ZELDOX|ZIPRASIDONE HYDROCHLORIDE|ZIPRASIDONE HYDROCHLORIDE HYDRATE|ZIPRASIDONE HYDROCHLORIDE MONOHYDRATE";"Small molecule";"4.0";"467.42";"17";"23";"3.81";"48.47";"5";"1";"0";"4";"N";"0.71";"12.21";"7.09";"4.30";"4.13";"3";"MOL";"0";"28";"5";"1";"0";"412.1125";"-1.57";"NEUTRAL";"C21H24Cl2N4O2S";"Cl.O.O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1";"ZCBZSCBNOOIHFP-UHFFFAOYSA-N"
"CHEMBL4116008";"CERDULATINIB";"CERDULATINIB|Cerdulatinib|PRT-062070|PRT-2070|RVT-502";"Small molecule";"2.0";"445.55";"6";"13";"1.37";"133.55";"8";"3";"0";"8";"N";"0.55";"13.39";"4.33";"1.39";"1.39";"2";"MOL";"0";"31";"10";"4";"0";"445.1896";"-1.95";"NEUTRAL";"C20H27N7O3S";"CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1";"BGLPECHZZQDNCD-UHFFFAOYSA-N"
"CHEMBL218427";"FASITIBANT";"FASITIBANT|FASITIBANT CATION|FASITIBANT ION|MEN-16132|MEN-16132 FREE BASE";"Small molecule";"2.0";"764.80";"6";"16";"4.05";"144.16";"8";"2";"1";"12";"N";"0.26";"8.74";"8.14";"-0.50";"-1.48";"3";"MOL";"0";"51";"12";"3";"2";"763.2806";"-0.92";"NEUTRAL";"C36H49Cl2N6O6S+";"Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1";"FQVSDHOWSLEEKJ-LJAQVGFWSA-N"
"CHEMBL644";"TRIMIPRAMINE";"7162 RP|7162-RP|IL 6001|IL-6001|Surmontil|TRIMEPROPRIMINE|TRIMIPRAMINE|Trimipramine";"Small molecule";"4.0";"294.44";"24";"111";"4.12";"6.48";"2";"0";"0";"4";"N";"0.84";"None";"9.42";"4.76";"2.75";"2";"MOL";"0";"22";"2";"0";"0";"294.2096";"-0.60";"BASE";"C20H26N2";"CC(CN(C)C)CN1c2ccccc2CCc2ccccc21";"ZSCDBOWYZJWBIY-UHFFFAOYSA-N"
"CHEMBL1909285";"NITREFAZOLE";"EMD 15 700|EMD-15-700|NITREFAZOLE";"Small molecule";"4.0";"248.20";"3";"8";"2.00";"104.10";"6";"0";"0";"3";"N";"0.61";"None";"1.26";"2.33";"2.33";"2";"MOL";"0";"18";"8";"0";"0";"248.0546";"-1.60";"NEUTRAL";"C10H8N4O4";"Cc1nc([N+](=O)[O-])cn1-c1ccc([N+](=O)[O-])cc1";"NMTBSNPBIGRZBL-UHFFFAOYSA-N"
"CHEMBL3039515";"ELOBIXIBAT";"A-3309|A3309|AZD-7806|AZD7806|ELOBIXIBAT";"Small molecule";"3.0";"695.90";"1";"2";"6.14";"142.11";"8";"3";"2";"16";"N";"0.15";"3.58";"None";"5.83";"2.48";"3";"MOL";"0";"48";"10";"3";"2";"695.2699";"-0.71";"ACID";"C36H45N3O7S2";"CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)NCC(=O)O)c3ccccc3)cc2S(=O)(=O)C1";"XFLQIRAKKLNXRQ-UUWRZZSWSA-N"
"CHEMBL1276310";"TEMOCILLIN";"BRL 17421 FREE ACID|BRL 17421 [AS SODIUM]|BRL-17421|BRL-17421 FREE ACID|TEMOCILLIN";"Small molecule";"3.0";"414.46";"10";"31";"0.52";"133.24";"7";"3";"0";"6";"N";"0.35";"3.10";"None";"1.20";"-5.37";"1";"MOL";"0";"27";"9";"3";"0";"414.0555";"0.05";"ACID";"C16H18N2O7S2";"CO[C@@]1(NC(=O)C(C(=O)O)c2ccsc2)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21";"BVCKFLJARNKCSS-DWPRYXJFSA-N"
"CHEMBL119549";"ANDOLAST";"Andolast|CR2039";"Small molecule";"2.0";"333.32";"1";"5";"1.30";"138.02";"7";"3";"0";"4";"N";"0.51";"3.98";"None";"1.63";"-1.57";"4";"MOL";"0";"25";"10";"3";"0";"333.1087";"-1.56";"ACID";"C15H11N9O";"O=C(Nc1ccc(-c2nnn[nH]2)cc1)c1ccc(-c2nnn[nH]2)cc1";"VXEBMQZDPONDFB-UHFFFAOYSA-N"
"CHEMBL567303";"PALOSURAN";"ACT-058362|PALOSURAN";"Small molecule";"2.0";"418.54";"31";"993";"3.73";"77.49";"4";"3";"0";"6";"N";"0.57";"12.61";"7.91";"2.66";"2.03";"3";"MOL";"0";"31";"6";"3";"0";"418.2369";"-1.20";"NEUTRAL";"C25H30N4O2";"Cc1cc(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c2ccccc2n1";"WYJCYXOCHXWTHG-UHFFFAOYSA-N"
"CHEMBL1193948";"AMIBEGRON";"AMIBEGRON|SR-58611|SR58611";"Small molecule";"3.0";"403.91";"";"";"3.46";"67.79";"5";"2";"0";"8";"N";"0.66";"None";"9.70";"3.89";"1.63";"2";"MOL";"0";"28";"5";"2";"0";"403.1550";"-0.80";"BASE";"C22H26ClNO4";"CCOC(=O)COc1ccc2c(c1)C[C@@H](NC[C@H](O)c1cccc(Cl)c1)CC2";"RDJQCOBTKKAQAH-FPOVZHCZSA-N"
"CHEMBL1097999";"E-6201";"E-6201|E6201|ER-806201";"Small molecule";"2.0";"389.45";"18";"63";"2.27";"116.09";"7";"4";"0";"2";"N";"0.57";"9.86";"2.98";"2.92";"2.92";"1";"MOL";"0";"28";"7";"4";"0";"389.1838";"1.85";"NEUTRAL";"C21H27NO6";"CCNc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O";"MWUFVYLAWAXDHQ-HMNLTAHHSA-N"
"CHEMBL1200837";"LEVOBETAXOLOL HYDROCHLORIDE";"AL-1577A|AL1577A|Betaxon|LEVOBETAXOLOL HCL|LEVOBETAXOLOL HYDROCHLORIDE";"Small molecule";"4.0";"343.90";"";"";"2.39";"50.72";"4";"2";"0";"11";"N";"0.62";"None";"9.67";"2.54";"0.31";"1";"MOL";"0";"22";"4";"2";"0";"307.2147";"-0.56";"BASE";"C18H30ClNO3";"CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1.Cl";"CHDPSNLJFOQTRK-LMOVPXPDSA-N"
"CHEMBL4650339";"DALOSIRVAT";"DALOSIRVAT|SM-04554|SM04554";"Small molecule";"2.0";"296.32";"";"";"3.30";"52.60";"4";"0";"0";"5";"N";"0.79";"None";"None";"2.62";"2.62";"2";"MOL";"0";"22";"4";"0";"0";"296.1049";"-0.53";"NEUTRAL";"C18H16O4";"O=C(CCC(=O)c1ccc2c(c1)OCCO2)c1ccccc1";"AOCDRSSVFUCURK-UHFFFAOYSA-N"
"CHEMBL2110954";"NERAMEXANE";"NERAMEXANE";"Small molecule";"3.0";"169.31";"";"";"2.94";"26.02";"1";"1";"0";"0";"Y";"0.59";"None";"10.66";"2.63";"-0.20";"0";"MOL";"0";"12";"1";"2";"0";"169.1830";"0.61";"BASE";"C11H23N";"CC1(C)CC(C)(C)CC(C)(N)C1";"OGZQTTHDGQBLBT-UHFFFAOYSA-N"
"CHEMBL444172";"ZOSUQUIDAR";"ZOSUQUIDAR";"Small molecule";"3.0";"527.62";"7";"21";"5.21";"48.83";"5";"1";"2";"6";"N";"0.37";"None";"7.63";"4.82";"4.39";"4";"MOL";"0";"39";"5";"1";"2";"527.2384";"-0.64";"NEUTRAL";"C32H31F2N3O2";"O[C@@H](COc1cccc2ncccc12)CN1CCN([C@@H]2c3ccccc3[C@@H]3[C@H](c4ccccc42)C3(F)F)CC1";"IHOVFYSQUDPMCN-DBEBIPAYSA-N"
"CHEMBL2097002";"SELENIC ACID";"";"Small molecule";"3.0";"144.97";"3";"10";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"145.9118";"None";"None";"H2O4Se";"O=[Se](=O)(O)O";"QYHFIVBSNOWOCQ-UHFFFAOYSA-N"
"CHEMBL1812161";"VATIQUINONE";"(R)-Alpha-Tocotrienol Quinone|.ALPHA.-TOCOTRIENOL QUINONE|ALPHA TOCOTRIENOL QUINONE|ALPHA-TOCOTRIENOL QUINONE|EPI-743|VATIQUINONE";"Small molecule";"3.0";"440.67";"15";"62";"7.52";"54.37";"3";"1";"1";"12";"N";"0.25";"None";"None";"7.81";"7.81";"0";"MOL";"0";"32";"3";"1";"1";"440.3290";"1.70";"NEUTRAL";"C29H44O3";"CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@@](C)(O)CCC1=C(C)C(=O)C(C)=C(C)C1=O";"LNOVHERIIMJMDG-XZXLULOTSA-N"
"CHEMBL3991065";"ATOGEPANT";"AGN-241689|ATOGEPANT|MK-8031|Qulipta";"Small molecule";"4.0";"603.52";"2";"2";"3.95";"104.29";"5";"2";"1";"4";"N";"0.35";"11.74";"3.83";"3.50";"3.50";"3";"MOL";"0";"43";"8";"2";"1";"603.1705";"-0.61";"NEUTRAL";"C29H23F6N5O3";"C[C@@H]1[C@H](c2c(F)ccc(F)c2F)C[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)N1CC(F)(F)F";"QIVUCLWGARAQIO-OLIXTKCUSA-N"
"CHEMBL4297599";"ASPACYTARABINE";"ASPACYTARABINE|ASTARABINE|BST-236";"Small molecule";"2.0";"358.31";"";"";"-3.40";"197.23";"10";"6";"1";"6";"N";"0.30";"1.65";"8.43";"-6.12";"-6.16";"1";"MOL";"0";"25";"12";"7";"2";"358.1125";"0.65";"ACID";"C13H18N4O8";"N[C@@H](CC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1)C(=O)O";"PVPJTBAEAQVTPN-HRAQMCAYSA-N"
"CHEMBL2107819";"BELNACASAN";"BELNACASAN|VX-765|VX765";"Small molecule";"2.0";"509.00";"1";"2";"1.85";"140.06";"7";"3";"1";"7";"N";"0.38";"12.64";"1.99";"1.67";"1.67";"1";"MOL";"0";"35";"10";"4";"1";"508.2089";"-0.29";"NEUTRAL";"C24H33ClN4O6";"CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C";"SJDDOCKBXFJEJB-MOKWFATOSA-N"
"CHEMBL1688530";"ORITAVANCIN";"LY-333328|LY333328|ORITAVANCIN";"Unknown";"4.0";"1793.12";"29";"338";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1790.5641";"None";"None";"C86H97Cl3N10O26";"CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O";"VHFGEBVPHAGQPI-LXKZPTCJSA-N"
"CHEMBL4297322";"PRX-08066";"PRX-08066";"Small molecule";"2.0";"517.97";"2";"4";"4.43";"64.84";"6";"1";"0";"4";"N";"0.70";"None";"7.34";"3.88";"3.61";"3";"MOL";"0";"27";"5";"1";"0";"401.0877";"-2.35";"NEUTRAL";"C23H21ClFN5O4S";"N#Cc1cc(CN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)ccc1F.O=C(O)/C=C/C(=O)O";"RPYIKXHIQXRXEM-WLHGVMLRSA-N"
"CHEMBL2158051";"AT-406";"AT-406|D-1143|DEBIO 1143|DEBIO-1143|IAP INHIBITOR AT-406|SM-406|XEVINAPANT";"Small molecule";"3.0";"561.73";"19";"97";"2.62";"110.85";"5";"3";"1";"9";"N";"0.44";"12.18";"8.60";"2.25";"1.02";"2";"MOL";"0";"41";"9";"3";"1";"561.3315";"-0.74";"BASE";"C32H43N5O4";"CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O";"LSXUTRRVVSPWDZ-MKKUMYSQSA-N"
"CHEMBL1206690";"PARECOXIB";"PARECOXIB|RAYZON|SC-69124|XAPIT";"Small molecule";"4.0";"370.43";"8";"36";"3.53";"89.27";"5";"1";"0";"5";"N";"0.74";"4.24";"0.42";"3.51";"2.57";"3";"MOL";"0";"26";"6";"1";"0";"370.0987";"-1.18";"ACID";"C19H18N2O4S";"CCC(=O)NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1";"TZRHLKRLEZJVIJ-UHFFFAOYSA-N"
"CHEMBL3905910";"VORUCICLIB";"P1446A-05|VORUCICLIB|Voruciclib";"Small molecule";"2.0";"469.84";"8";"8";"4.32";"94.14";"6";"3";"0";"3";"N";"0.53";"6.60";"7.42";"3.28";"3.20";"3";"MOL";"0";"32";"6";"3";"0";"469.0904";"0.63";"NEUTRAL";"C22H19ClF3NO5";"CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(C(F)(F)F)cc4Cl)oc23)[C@@H]1CO";"MRPGRAKIAJJGMM-OCCSQVGLSA-N"
"CHEMBL218166";"BIFEPRUNOX";"BIFEPRUNOX";"Small molecule";"3.0";"385.47";"8";"34";"4.11";"52.48";"4";"1";"0";"4";"N";"0.57";"9.47";"7.75";"4.51";"4.14";"4";"MOL";"0";"29";"5";"1";"0";"385.1790";"-0.98";"NEUTRAL";"C24H23N3O2";"O=c1[nH]c2cccc(N3CCN(Cc4cccc(-c5ccccc5)c4)CC3)c2o1";"CYGODHVAJQTCBG-UHFFFAOYSA-N"
"CHEMBL3654384";"ORISMILAST";"LEO-32731|ORISMILAST";"Small molecule";"2.0";"510.30";"1";"1";"3.33";"105.84";"7";"0";"1";"5";"N";"0.35";"10.04";"None";"1.38";"1.38";"2";"MOL";"0";"32";"8";"0";"1";"508.9914";"-0.83";"NEUTRAL";"C19H15Cl2F2NO7S";"O=C(Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c2c1OC1(CCS(=O)(=O)CC1)O2";"ZININGNRPUGNSL-UHFFFAOYSA-N"
"CHEMBL259571";"TAPINAROF";"BENVITIMOD|GSK-2894512|GSK2894512|TAPINAROF|VTAMA|WBI-1001";"Small molecule";"4.0";"254.33";"13";"21";"4.39";"40.46";"2";"2";"0";"3";"N";"0.80";"9.19";"None";"4.95";"4.94";"2";"MOL";"0";"19";"2";"2";"0";"254.1307";"0.47";"NEUTRAL";"C17H18O2";"CC(C)c1c(O)cc(/C=C/c2ccccc2)cc1O";"ZISJNXNHJRQYJO-CMDGGOBGSA-N"
"CHEMBL3920982";"CR-6086";"CR 6086|CR-6086|CR6086";"Small molecule";"2.0";"472.51";"1";"1";"4.95";"69.64";"3";"2";"0";"6";"N";"0.62";"3.99";"7.76";"1.95";"1.83";"2";"MOL";"0";"34";"5";"2";"0";"472.1974";"-0.60";"ACID";"C26H27F3N2O3";"O=C(O)c1ccc(C2(NC(=O)C3CC4(CCN3Cc3ccc(C(F)(F)F)cc3)CC4)CC2)cc1";"CADWTPLFEZSAHM-UHFFFAOYSA-N"
"CHEMBL3989759";"EXATECAN MESYLATE";"DX-8951F|EXATECAN MESILATE DIHYDRATE|EXATECAN MESILATE HYDRATE|EXATECAN MESYLATE|EXATECAN METHANESULFONATE DIHYDRATE";"Small molecule";"3.0";"567.59";"2";"4";"2.47";"107.44";"7";"2";"0";"1";"N";"0.45";"11.69";"9.52";"1.55";"-0.53";"3";"MOL";"0";"32";"7";"3";"0";"435.1594";"0.78";"BASE";"C25H30FN3O9S";"CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](N)CC3.CS(=O)(=O)O.O.O";"FXQZOHBMBQTBMJ-MWPGLPCQSA-N"
"CHEMBL457748";"MB07811";"MB-07811|MB07811|VK-2809|VK2809";"Small molecule";"2.0";"514.99";"3";"32";"8.08";"64.99";"5";"1";"2";"7";"N";"0.32";"10.62";"None";"8.04";"8.04";"3";"MOL";"0";"35";"5";"1";"2";"514.1676";"0.06";"NEUTRAL";"C28H32ClO5P";"Cc1cc(OC[P@@]2(=O)OCC[C@@H](c3cccc(Cl)c3)O2)cc(C)c1Cc1ccc(O)c(C(C)C)c1";"LGGPZDRLTDGYSQ-JADSYQMUSA-N"
"CHEMBL3833408";"MAGALDRATE";"AY-5710|MAGALDRATE|Riopan";"Small molecule";"4.0";"1097.30";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"1093.7465";"None";"None";"H31Al5Mg10O39S2";"O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-]";"NNGFFDRXGAELQA-UHFFFAOYSA-A"
"CHEMBL3039529";"TIRASEMTIV";"CK-2017357|CK2017357|TIRASEMTIV";"Small molecule";"3.0";"230.27";"9";"33";"1.87";"63.83";"5";"1";"0";"3";"N";"0.82";"10.91";"None";"2.48";"2.48";"2";"MOL";"0";"17";"5";"1";"0";"230.1168";"-0.85";"NEUTRAL";"C12H14N4O";"C#Cc1cnc2nc(O)n(C(CC)CC)c2n1";"RSQGZEAXODVTOL-UHFFFAOYSA-N"
"CHEMBL4207489";"SJ-733";"SJ-733|SJ733";"Small molecule";"2.0";"468.41";"7";"25";"4.57";"86.09";"4";"1";"0";"4";"N";"0.57";"13.64";"4.78";"3.64";"3.64";"3";"MOL";"0";"34";"6";"1";"0";"468.1209";"-1.76";"NEUTRAL";"C24H16F4N4O2";"N#Cc1cc(NC(=O)[C@H]2c3ccccc3C(=O)N(CC(F)(F)F)[C@@H]2c2cccnc2)ccc1F";"VKCPFWKTFZAOTO-LEWJYISDSA-N"
"CHEMBL563251";"PF-03463275";"PF-03463275|PF-3463275";"Small molecule";"2.0";"376.86";"6";"6";"2.66";"41.37";"4";"0";"0";"5";"N";"0.81";"None";"9.04";"2.10";"0.45";"2";"MOL";"0";"26";"5";"0";"0";"376.1466";"-1.37";"BASE";"C19H22ClFN4O";"CN1C[C@@H]2[C@H](C1)[C@H]2CN(Cc1ccc(F)c(Cl)c1)C(=O)c1cn(C)cn1";"KYLOBHXXQOZRKK-FICVDOATSA-N"
"CHEMBL3989926";"SITRAVATINIB";"MG-516|MG-91516|MGCD-516|MGCD516|SITRAVATINIB";"Small molecule";"3.0";"629.69";"9";"13";"6.52";"114.47";"8";"3";"2";"12";"N";"0.11";"13.17";"8.33";"5.33";"4.35";"5";"MOL";"0";"45";"9";"3";"2";"629.1908";"-1.36";"NEUTRAL";"C33H29F2N5O4S";"COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4F)c3s2)nc1";"WLAVZAAODLTUSW-UHFFFAOYSA-N"
"CHEMBL2105561";"SURICLONE";"CELEXANE|RP 31264|RP-31264|SURICLONE|SURIL";"Small molecule";"3.0";"478.00";"";"";"3.03";"78.87";"8";"0";"0";"2";"N";"0.61";"4.55";"6.92";"-0.26";"-0.72";"2";"MOL";"0";"31";"8";"0";"0";"477.0696";"-0.81";"ACID";"C20H20ClN5O3S2";"CN1CCN(C(=O)OC2C3=C(SCCS3)C(=O)N2c2ccc3ccc(Cl)nc3n2)CC1";"RMXOUBDDDQUBKD-UHFFFAOYSA-N"
"CHEMBL4457723";"BMS-741672";"BMS 741672|BMS-741672|BMS741672";"Small molecule";"2.0";"542.63";"5";"6";"2.84";"107.53";"7";"2";"1";"7";"N";"0.55";"10.46";"9.84";"1.12";"-0.99";"2";"MOL";"0";"37";"9";"2";"1";"542.2287";"-1.02";"BASE";"C24H33F3N6O3S";"CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](Nc3ncnc4ccc(C(F)(F)F)cc34)C2=O)[C@H](NS(C)(=O)=O)C1";"PJTGSIKANITYOO-RCOXNQKVSA-N"
"CHEMBL1201340";"DIPHEMANIL";"DIPHEMANIL|DIPHEMANIL CATION|DIPHEMANIL ION|Diphemanil";"Small molecule";"4.0";"278.42";"9";"13";"4.36";"0.00";"0";"0";"0";"2";"N";"0.72";"None";"None";"-0.15";"-0.15";"2";"MOL";"0";"21";"1";"0";"0";"278.1903";"0.18";"None";"C20H24N+";"C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1";"LCTZPQRFOZKZNK-UHFFFAOYSA-N"
"CHEMBL3545065";"VEROSUDIL";"AR-12286|AR-12286 FREE BASE|VEROSUDIL|Verosudil";"Small molecule";"2.0";"327.41";"8";"9";"2.83";"65.20";"4";"2";"0";"4";"N";"0.77";"12.39";"6.46";"2.17";"2.12";"3";"MOL";"0";"23";"5";"2";"0";"327.1041";"-1.67";"NEUTRAL";"C17H17N3O2S";"CN(C)C(C(=O)Nc1ccc2c(=O)[nH]ccc2c1)c1ccsc1";"VDYRZXYYQMMFJW-UHFFFAOYSA-N"
"CHEMBL3137320";"TALAZOPARIB";"BMN 673|BMN-673|LT-673|TALAZOPARIB";"Small molecule";"4.0";"380.36";"42";"149";"2.63";"88.49";"6";"2";"0";"2";"N";"0.56";"9.48";"1.45";"2.11";"2.11";"4";"MOL";"0";"28";"7";"2";"0";"380.1197";"-1.16";"NEUTRAL";"C19H14F2N6O";"Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1";"HWGQMRYQVZSGDQ-HZPDHXFCSA-N"
"CHEMBL4297215";"BALOXAVIR";"BALOXAVIR|S-033447";"Small molecule";"2.0";"483.50";"7";"32";"2.98";"75.01";"7";"1";"0";"1";"N";"0.57";"10.25";"None";"2.79";"2.79";"3";"MOL";"0";"34";"7";"1";"0";"483.1064";"-0.54";"NEUTRAL";"C24H19F2N3O4S";"O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12";"FIDLLEYNNRGVFR-CTNGQTDRSA-N"
"CHEMBL1567";"SUNITINIB MALATE";"PHA-290940AD|SU-010398|SU-011248 L-MALATE SALT|SU010398|SU011248 L-MALATE SALT|SUNITINIB L-MALATE|SUNITINIB MALATE|Sutent";"Small molecule";"4.0";"532.57";"4";"5";"3.33";"77.23";"3";"3";"0";"7";"N";"0.63";"11.46";"9.04";"2.93";"1.28";"2";"MOL";"0";"29";"6";"3";"0";"398.2118";"-1.21";"BASE";"C26H33FN4O7";"CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.O=C(O)C[C@H](O)C(=O)O";"LBWFXVZLPYTWQI-IPOVEDGCSA-N"
"CHEMBL447977";"PACTIMIBE SULFATE";"CS-505|PACTIMIBE SULFATE";"Small molecule";"2.0";"931.29";"1";"2";"5.64";"69.64";"3";"2";"1";"10";"N";"0.48";"4.74";"3.60";"6.55";"4.17";"1";"MOL";"0";"30";"5";"2";"1";"416.3039";"-0.33";"ACID";"C50H82N4O10S";"CCCCCCCCN1CCc2c(C)c(CC(=O)O)c(C)c(NC(=O)C(C)(C)C)c21.CCCCCCCCN1CCc2c(C)c(CC(=O)O)c(C)c(NC(=O)C(C)(C)C)c21.O=S(=O)(O)O";"MKJQESRCXYYHFR-UHFFFAOYSA-N"
"CHEMBL1257096";"AVAROFLOXACIN";"ACORAFLOXACIN|AVAROFLOXACIN|JNJ-32729463-AAA|JNJ-Q2";"Small molecule";"2.0";"419.43";"23";"175";"2.96";"97.79";"6";"2";"0";"5";"N";"0.77";"5.52";"8.13";"-0.49";"-0.52";"2";"MOL";"0";"30";"7";"3";"0";"419.1657";"-0.18";"ACID";"C21H23F2N3O4";"COc1c(N2CCC/C(=C(\F)CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12";"VMKVDAAFMQKZJS-LFIBNONCSA-N"
"CHEMBL1082462";"DBPR-108";"DBPR-108|PRUSOGLIPTIN";"Small molecule";"3.0";"324.40";"17";"25";"0.83";"76.44";"4";"1";"0";"5";"N";"0.81";"None";"8.41";"-0.72";"-1.77";"0";"MOL";"0";"23";"6";"1";"0";"324.1962";"-0.80";"NEUTRAL";"C16H25FN4O2";"CC(C)(CC(=O)N1CCCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N";"VQKSCYBKUIDZEI-STQMWFEESA-N"
"CHEMBL435191";"EDOTECARIN";"EDOTECARIN|J-107088|PF-804950";"Small molecule";"3.0";"608.56";"17";"29";"-0.73";"241.20";"13";"10";"3";"6";"N";"0.11";"8.82";"2.44";"-1.26";"-1.28";"5";"MOL";"0";"44";"15";"10";"3";"608.1755";"0.87";"NEUTRAL";"C29H28N4O11";"O=C1c2c(c3c4ccc(O)cc4n([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NC(CO)CO";"QMVPQBFHUJZJCS-NTKFZFFISA-N"
"CHEMBL711";"PHENINDIONE";"DANILONE|DINDEVAN|Hedulin|NSC-41693|PHENINDIONE|PHENYLINDANEDIONE|Phenindione";"Small molecule";"4.0";"222.24";"143";"579";"2.85";"34.14";"2";"0";"0";"1";"Y";"0.70";"4.92";"None";"2.88";"0.48";"2";"MOL";"0";"17";"2";"0";"0";"222.0681";"-0.04";"ACID";"C15H10O2";"O=C1c2ccccc2C(=O)C1c1ccccc1";"NFBAXHOPROOJAW-UHFFFAOYSA-N"
"CHEMBL4297502";"AVORALSTAT";"AVORALSTAT|BCX-4161";"Small molecule";"3.0";"513.55";"3";"4";"3.77";"167.49";"6";"5";"1";"10";"N";"0.20";"0.72";"11.50";"1.63";"1.62";"3";"MOL";"0";"38";"10";"6";"2";"513.2012";"-0.37";"ZWITTERION";"C28H27N5O5";"C=Cc1cc(C(=O)Nc2ccc(C(=N)N)cc2)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)O)cc1OC";"TUWMKPVJGGWGNL-UHFFFAOYSA-N"
"CHEMBL2103837";"TAFAMIDIS";"FX-1005|FX-1006|FX1006|TAFAMIDIS|VYNDAMAX|VYNDAQEL";"Small molecule";"4.0";"308.12";"11";"163";"4.50";"63.33";"3";"1";"0";"2";"N";"0.76";"3.60";"None";"4.21";"0.87";"3";"MOL";"0";"20";"4";"1";"0";"306.9803";"-1.27";"ACID";"C14H7Cl2NO3";"O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1";"TXEIIPDJKFWEEC-UHFFFAOYSA-N"
"CHEMBL39541";"DOLASTATIN-10";"DOLASTATIN-10|Dolastatin 10|Dolostatin 10";"Small molecule";"2.0";"785.11";"35";"73";"5.19";"133.41";"9";"2";"2";"21";"N";"0.18";"12.30";"8.03";"5.07";"4.35";"2";"MOL";"0";"55";"12";"2";"3";"784.4921";"0.32";"NEUTRAL";"C42H68N6O6S";"CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C";"OFDNQWIFNXBECV-VFSYNPLYSA-N"
"CHEMBL4302505";"NSI-189";"NSI-189";"Small molecule";"2.0";"366.51";"2";"4";"3.50";"48.47";"4";"1";"0";"7";"N";"0.81";"None";"6.76";"3.95";"3.86";"2";"MOL";"0";"27";"5";"1";"0";"366.2420";"-1.45";"NEUTRAL";"C22H30N4O";"CC(C)CCNc1ncccc1C(=O)N1CCN(Cc2ccccc2)CC1";"DYTOQURYRYYNOR-UHFFFAOYSA-N"
"CHEMBL522987";"VESTIPITANT";"GW-597599|GW597599|VESTIPITANT";"Small molecule";"2.0";"491.45";"7";"26";"5.93";"35.58";"2";"1";"1";"3";"N";"0.54";"None";"7.45";"5.33";"5.01";"2";"MOL";"0";"34";"4";"1";"1";"491.1808";"-1.01";"NEUTRAL";"C23H24F7N3O";"Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1";"SBBYBXSFWOLDDG-JLTOFOAXSA-N"
"CHEMBL4802154";"TILPISERTIB";"TILPISERTIB";"Small molecule";"2.0";"593.13";"";"";"6.37";"113.45";"9";"2";"2";"7";"N";"0.23";"None";"3.47";"5.17";"5.17";"5";"MOL";"0";"43";"9";"2";"2";"592.2466";"-1.23";"NEUTRAL";"C33H33ClN8O";"Cn1ccc2c([C@H](Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)c3cn(C45CC(C4)C5)nn3)cccc2c1=O";"VFGSKBLZRDRHOI-ZAGPDIDGSA-N"
"CHEMBL2111083";"BEDORADRINE";"BEDORADRINE";"Small molecule";"2.0";"428.53";"";"";"1.57";"102.26";"6";"4";"0";"9";"N";"0.48";"9.34";"10.07";"0.93";"-0.65";"2";"MOL";"0";"31";"7";"4";"0";"428.2311";"-0.24";"BASE";"C24H32N2O5";"CN(C)C(=O)COc1ccc2c(c1)C[C@@H](NC[C@H](O)c1ccc(O)c(CCO)c1)CC2";"OANCEOSLKSTLTA-REWPJTCUSA-N"
"CHEMBL4297509";"ELACESTRANT";"ELACESTRANT|ER-306323|RAD-1901|RAD1901";"Small molecule";"3.0";"458.65";"7";"16";"5.85";"44.73";"4";"2";"1";"10";"N";"0.37";"10.58";"9.96";"6.23";"4.13";"3";"MOL";"0";"34";"4";"2";"1";"458.2933";"-0.05";"BASE";"C30H38N2O2";"CCNCCc1ccc(CN(CC)c2cc(OC)ccc2[C@@H]2CCc3cc(O)ccc3C2)cc1";"SIFNOOUKXBRGGB-AREMUKBSSA-N"
"CHEMBL2105669";"TEDIZOLID PHOSPHATE";"SIVEXTRO|TEDIZOLID PHOSPHATE|TOREZOLID PHOSPHATE|TR-701 FA|TR-701-FA|TR-701FA";"Small molecule";"4.0";"450.32";"7";"12";"1.51";"152.79";"9";"2";"0";"6";"N";"0.53";"1.35";"None";"1.97";"-1.38";"3";"MOL";"0";"31";"12";"2";"1";"450.0853";"-1.14";"ACID";"C17H16FN6O6P";"Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](COP(=O)(O)O)OC4=O)cc3F)cn2)n1";"QCGUSIANLFXSGE-GFCCVEGCSA-N"
"CHEMBL2107361";"PELITREXOL";"AG-2037|AG2037|PELITREXOL";"Small molecule";"2.0";"463.52";"";"";"0.99";"187.50";"8";"6";"1";"9";"N";"0.31";"3.77";"None";"1.23";"-5.02";"2";"MOL";"0";"32";"11";"7";"2";"463.1526";"-0.02";"ACID";"C20H25N5O6S";"Cc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)sc1CC[C@@H]1CNc2nc(N)[nH]c(=O)c2C1";"QXOPTIPQEVJERB-JQWIXIFHSA-N"
"CHEMBL2111030";"PROTHIPENDYL";"PROTHIPENDYL";"Small molecule";"4.0";"285.42";"5";"5";"3.64";"19.37";"4";"0";"0";"4";"N";"0.85";"None";"9.20";"3.31";"1.51";"2";"MOL";"0";"20";"3";"0";"0";"285.1300";"-1.51";"BASE";"C16H19N3S";"CN(C)CCCN1c2ccccc2Sc2cccnc21";"JTTAUPUMOLRVRA-UHFFFAOYSA-N"
"CHEMBL572284";"OMBRABULIN";"AC7700|AVE-8062|AVE8062|OMBRABULIN";"Small molecule";"3.0";"402.45";"9";"15";"2.15";"112.27";"7";"3";"0";"9";"N";"0.55";"11.80";"7.69";"1.52";"1.05";"2";"MOL";"0";"29";"8";"4";"0";"402.1791";"0.16";"NEUTRAL";"C21H26N2O6";"COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)CO";"IXWNTLSTOZFSCM-YVACAVLKSA-N"
"CHEMBL3233142";"LUMATEPERONE TOSYLATE";"CAPLYTA|ITI-007 tosylate|LUMATEPERONE TOSYLATE";"Small molecule";"4.0";"565.71";"20";"44";"3.92";"26.79";"4";"0";"0";"5";"N";"0.72";"None";"8.47";"3.59";"2.49";"2";"MOL";"0";"29";"4";"0";"0";"393.2216";"-0.93";"NEUTRAL";"C31H36FN3O4S";"CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12.Cc1ccc(S(=O)(=O)O)cc1";"LHAPOGAFBLSJJQ-GUTACTQSSA-N"
"CHEMBL1237119";"TREPROSTINIL";"15-AU-81|15AU81|L-606|LRX -15|LRX-15|RUMODOLIN|Remodulin|TREPROSTINIL|TRESPROSTINIL|TYVASO|TYVASO DPI|UNIPROST|UT-15";"Small molecule";"4.0";"390.52";"8";"24";"3.58";"86.99";"4";"3";"0";"10";"N";"0.53";"3.76";"None";"4.00";"0.72";"1";"MOL";"0";"28";"5";"3";"0";"390.2406";"1.34";"ACID";"C23H34O5";"CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O";"PAJMKGZZBBTTOY-ZFORQUDYSA-N"
"CHEMBL1200863";"MELPHALAN HYDROCHLORIDE";"ALKERAN|ALKERAN HYDROCHLORIDE|CB 3025 HYDROCHLORIDE|CB-3025 HYDROCHLORIDE|EVOMELA|MELPHALAN HCL|MELPHALAN HYDROCHLORIDE|SARCOLYSIN HYDROCHLORIDE, L-";"Small molecule";"4.0";"341.67";"73";"73";"1.93";"66.56";"3";"2";"0";"8";"N";"0.72";"1.29";"9.51";"0.25";"0.25";"1";"MOL";"0";"19";"4";"3";"0";"304.0745";"-0.07";"ZWITTERION";"C13H19Cl3N2O2";"Cl.N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O";"OUUYBRCCFUEMLH-YDALLXLXSA-N"
"CHEMBL3544913";"VIXOTRIGINE";"BIIB-074|BIIB074|CNV-1014802|CNV1014802|GSK-1014802|GSK1014802|RAXATRIGINE|Raxatrigine|VIXOTRIGINE";"Small molecule";"3.0";"314.36";"9";"15";"2.68";"64.35";"3";"2";"0";"5";"N";"0.89";"None";"8.84";"2.59";"1.14";"2";"MOL";"0";"23";"4";"3";"0";"314.1431";"-0.68";"BASE";"C18H19FN2O2";"NC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1";"JESCETIFNOFKEU-SJORKVTESA-N"
"CHEMBL1628569";"ROBALZOTAN";"AZD-7371|NAD-299|ROBALZOTAN|Robalzotan";"Small molecule";"2.0";"318.39";"2";"4";"2.64";"55.56";"3";"1";"0";"4";"N";"0.93";"None";"8.80";"2.75";"1.34";"1";"MOL";"0";"23";"4";"2";"0";"318.1744";"-0.47";"BASE";"C18H23FN2O2";"NC(=O)c1ccc(F)c2c1C[C@@H](N(C1CCC1)C1CCC1)CO2";"MQTUXRKNJYPMCG-CYBMUJFWSA-N"
"CHEMBL4297435";"RETAGLIPTIN";"RETAGLIPTIN|SP-2086|SP2086";"Small molecule";"3.0";"464.37";"";"";"2.41";"90.45";"6";"1";"0";"5";"N";"0.42";"None";"8.78";"2.25";"0.86";"2";"MOL";"0";"32";"7";"2";"0";"464.1283";"-1.13";"BASE";"C19H18F6N4O3";"COC(=O)c1nc(C(F)(F)F)n2c1CN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)CC2";"WIIAMRXFUJLYEF-SNVBAGLBSA-N"
"CHEMBL2107762";"NERISPIRDINE";"HP-184|HP184|NERISPIRDINE|NERISPIRDINE HYDROCHLORIDE|Nerispirdine";"Small molecule";"2.0";"283.35";"3";"16";"4.16";"21.06";"3";"0";"0";"4";"N";"0.72";"None";"7.48";"3.87";"3.53";"3";"MOL";"0";"21";"3";"0";"0";"283.1485";"-1.02";"NEUTRAL";"C17H18FN3";"CCCN(c1ccncc1F)n1cc(C)c2ccccc21";"BTDHTARYCBHHPJ-UHFFFAOYSA-N"
"CHEMBL3264610";"SEVITERONEL";"SEVITERONEL|VT-464";"Small molecule";"2.0";"399.34";"4";"11";"4.05";"80.26";"5";"2";"0";"7";"N";"0.59";"8.54";"None";"4.86";"4.83";"3";"MOL";"0";"28";"6";"2";"0";"399.1206";"-0.84";"NEUTRAL";"C18H17F4N3O3";"CC(C)[C@](O)(c1ccc2cc(OC(F)F)c(OC(F)F)cc2c1)c1c[nH]nn1";"ZBRAJOQFSNYJMF-SFHVURJKSA-N"
"CHEMBL4594448";"IPTACOPAN";"IPTACOPAN|LNP-023|LNP023|NVP-LNP023|NVP-LNP023-NX";"Small molecule";"3.0";"422.53";"6";"36";"4.93";"74.79";"4";"2";"0";"7";"N";"0.56";"3.70";"8.75";"1.40";"1.39";"3";"MOL";"0";"31";"6";"2";"0";"422.2206";"-0.20";"ZWITTERION";"C25H30N2O4";"CCO[C@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)cc2)C1";"RENRQMCACQEWFC-UGKGYDQZSA-N"
"CHEMBL1985928";"METHOXYPHENAMINE HYDROCHLORIDE";"METHOXYPHENAMINE HCL|METHOXYPHENAMINE HYDROCHLORIDE|NSC-65644|ORTHOXINE";"Small molecule";"4.0";"215.72";"59";"59";"1.85";"21.26";"2";"1";"0";"4";"N";"0.76";"None";"10.04";"2.08";"-0.47";"1";"MOL";"0";"13";"2";"1";"0";"179.1310";"-0.36";"BASE";"C11H18ClNO";"CNC(C)Cc1ccccc1OC.Cl";"FGSJNNQVSUVTPW-UHFFFAOYSA-N"
"CHEMBL2105762";"OMARIGLIPTIN";"MK-3102|OMARIGLIPTIN";"Small molecule";"3.0";"398.44";"26";"106";"1.14";"90.45";"7";"1";"0";"3";"N";"0.83";"None";"8.81";"0.10";"-1.32";"2";"MOL";"0";"27";"7";"2";"0";"398.1224";"-0.60";"BASE";"C17H20F2N4O3S";"CS(=O)(=O)n1cc2c(n1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2";"MKMPWKUAHLTIBJ-ISTRZQFTSA-N"
"CHEMBL3621988";"TUCIDINOSTAT";"CHIDAMIDE|CS-055|CS055|EPIDAZA|Epidaza in China|HBI-8000|TUCIDINOSTAT";"Small molecule";"3.0";"390.42";"55";"178";"3.38";"97.11";"4";"3";"0";"6";"N";"0.44";"None";"4.84";"2.47";"2.46";"3";"MOL";"0";"29";"6";"4";"0";"390.1492";"-1.46";"NEUTRAL";"C22H19FN4O2";"Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1";"SZMJVTADHFNAIS-BJMVGYQFSA-N"
"CHEMBL1697844";"NICOFURANOSE";"BRADILAN|ES 304|ES-304|NICOFURANOSE";"Small molecule";"4.0";"600.54";"1";"1";"1.82";"186.22";"14";"1";"2";"10";"N";"0.21";"10.22";"3.84";"2.35";"2.35";"4";"MOL";"0";"44";"14";"1";"2";"600.1492";"0.54";"NEUTRAL";"C30H24N4O10";"O=C(OC[C@H]1O[C@](O)(COC(=O)c2cccnc2)[C@@H](OC(=O)c2cccnc2)[C@@H]1OC(=O)c1cccnc1)c1cccnc1";"FUWFSXZKBMCSKF-ZASNTINBSA-N"
"CHEMBL146032";"LONAPRISAN";"BAY86-5044|LONAPRISAN|Lonaprisan|ZK 230211|ZK-230211";"Small molecule";"2.0";"508.53";"9";"22";"6.72";"54.37";"3";"1";"2";"3";"N";"0.36";"11.81";"None";"5.17";"5.17";"1";"MOL";"0";"36";"3";"1";"2";"508.2037";"1.08";"NEUTRAL";"C28H29F5O3";"CC(=O)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C(F)(F)C(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1";"VHZPUDNSVGRVMB-RXDLHWJPSA-N"
"CHEMBL3833368";"RUCAPARIB CAMSYLATE";"C0-338|CO-338|PF-1367338-BW|RUBRACA|RUCAPARIB CAMSYLATE";"Small molecule";"4.0";"555.67";"";"";"2.98";"56.92";"2";"3";"0";"3";"N";"0.69";"13.16";"9.32";"2.45";"0.55";"3";"MOL";"0";"24";"4";"3";"0";"323.1434";"0.04";"BASE";"C29H34FN3O5S";"CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)C(=O)C2.CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1";"INBJJAFXHQQSRW-STOWLHSFSA-N"
"CHEMBL2364633";"SARECYCLINE HYDROCHLORIDE";"P-00562|PO-05672|PO05672|SARECYCLINE HYDROCHLORIDE|SEYSARA|WC-3035|WC3035";"Small molecule";"4.0";"523.97";"";"";"0.11";"173.86";"10";"5";"0";"5";"N";"0.28";"2.94";"8.25";"-3.04";"-3.22";"1";"MOL";"0";"35";"11";"6";"2";"487.1955";"1.26";"ACID";"C24H30ClN3O8";"CON(C)Cc1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O.Cl";"APPRLAGZQKOUFL-FIPJBXKNSA-N"
"CHEMBL1201182";"TEMSIROLIMUS";"CCI-779|TEMSIROLIMUS|TORISEL";"Small molecule";"4.0";"1030.30";"906";"980";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1029.6025";"None";"None";"C56H87NO16";"CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)C(C)(CO)CO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C";"CBPNZQVSJQDFBE-FUXHJELOSA-N"
"CHEMBL236297";"RIFALAZIL";"KRM-1648|RIFALAZIL";"Small molecule";"3.0";"941.09";"11";"47";"6.43";"230.66";"16";"5";"3";"5";"N";"0.08";"4.52";"8.63";"4.48";"2.89";"2";"MOL";"0";"68";"17";"5";"3";"940.4470";"1.40";"ZWITTERION";"C51H64N4O13";"CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(CC(C)C)CC7)cc(O)c6nc-5c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C";"UEFHFKKWYKVLDC-HTQYORAHSA-N"
"CHEMBL4297469";"LGD-6972";"LGD-6972|MB-11262";"Small molecule";"2.0";"702.92";"";"";"8.83";"112.57";"4";"3";"2";"11";"N";"0.12";"-1.40";"None";"8.38";"7.26";"5";"MOL";"0";"51";"7";"3";"2";"702.3127";"-0.63";"ACID";"C43H46N2O5S";"Cc1cc(C)c(-c2ccc(NC(=O)[C@H](Cc3ccc(C(=O)NCCS(=O)(=O)O)cc3)c3ccc(-c4ccc(C(C)(C)C)cc4)cc3)cc2)c(C)c1";"HKJMCBYPVCGZFB-LDLOPFEMSA-N"
"CHEMBL303933";"PIPERAQUINE";"PIPERAQUINE|PIPERAQUINOLINE";"Small molecule";"3.0";"535.52";"11";"248";"5.42";"38.74";"6";"0";"2";"6";"N";"0.33";"None";"8.47";"5.27";"3.87";"4";"MOL";"0";"37";"6";"0";"2";"534.2066";"-0.88";"NEUTRAL";"C29H32Cl2N6";"Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1";"UCRHFBCYFMIWHC-UHFFFAOYSA-N"
"CHEMBL572";"NITROFURANTOIN";"BERKFURIN|CEDURAN|Dantafur|FURALAN|Furadantin|GENFURA|Ivadantin|MACROBID|Macrodantin|NITROFURANTOIN|NITROFURANTOIN (MONOHYDRATE/MACROCRYSTALS)|NITROFURANTOIN ANHYDROUS|NITROFURANTOIN MACROCRYSTAL|NITROFURANTOIN MACROCRYSTALLINE|NITROFURANTOIN, MACROCRYSTALLINE|NITROFURANTOIN, MACROCRYSTALS|NITROFURANTOINUM ANHYDROUS|NSC-2107|NSC-44150|Nitrofurantoin";"Small molecule";"4.0";"238.16";"217";"3180";"0.07";"118.05";"6";"1";"0";"3";"N";"0.35";"8.23";"None";"-0.22";"-0.28";"1";"MOL";"0";"17";"9";"1";"0";"238.0338";"-1.45";"NEUTRAL";"C8H6N4O5";"O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1";"NXFQHRVNIOXGAQ-YCRREMRBSA-N"
"CHEMBL2063705";"LFF-571";"J3.333.591A|LFF-571|LFF571";"Small molecule";"2.0";"1366.64";"10";"19";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1365.2993";"None";"None";"C60H63N13O13S6";"CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(CCCCC(=O)O)C(=O)O[C@H]4CC[C@H](C(=O)O)CC4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C";"GNLYKLDXQZHYTR-LMOGNUDZSA-N"
"CHEMBL2442750";"QAV680";"NVP-QAV-680|NVP-QAV680|QAV-680|QAV-690 FREE ACID|QAV680|QAV690 FREE ACID";"Small molecule";"2.0";"358.42";"25";"69";"2.42";"89.26";"5";"1";"0";"5";"N";"0.76";"4.22";"3.40";"1.50";"-1.24";"3";"MOL";"0";"25";"6";"1";"0";"358.0987";"-1.29";"ACID";"C18H18N2O4S";"Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(S(C)(=O)=O)cc1";"YOPFAMROKXHVCQ-UHFFFAOYSA-N"
"CHEMBL4297294";"JNJ-42165279";"JNJ-42165279";"Small molecule";"2.0";"410.81";"2";"9";"3.41";"66.93";"5";"1";"0";"3";"N";"0.84";"11.98";"6.01";"3.30";"3.28";"2";"MOL";"0";"28";"7";"1";"0";"410.0957";"-1.87";"NEUTRAL";"C18H17ClF2N4O3";"O=C(Nc1cnccc1Cl)N1CCN(Cc2ccc3c(c2)OC(F)(F)O3)CC1";"YWGYNGCRVZLMCS-UHFFFAOYSA-N"
"CHEMBL1908917";"FLUCICLOVINE";"FLUCICLOVINE";"Small molecule";"4.0";"133.12";"";"";"-0.10";"63.32";"2";"2";"0";"1";"N";"0.52";"2.07";"9.42";"-2.91";"-2.92";"0";"MOL";"0";"9";"3";"3";"0";"133.0539";"0.62";"ZWITTERION";"C5H8FNO2";"N[C@]1(C(=O)O)C[C@@H](F)C1";"NTEDWGYJNHZKQW-IWLYVCSRSA-N"
"CHEMBL1908370";"FINAFLOXACIN";"AL-60371|FINAFLOXACIN|XTORO";"Small molecule";"4.0";"398.39";"3";"141";"1.22";"107.59";"7";"2";"0";"3";"N";"0.80";"4.33";"7.54";"-1.11";"-1.30";"2";"MOL";"0";"29";"8";"2";"0";"398.1390";"-0.46";"ACID";"C20H19FN4O4";"N#Cc1c(N2C[C@@H]3NCCO[C@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12";"FYMHQCNFKNMJAV-HOTGVXAUSA-N"
"CHEMBL3655081";"ABROCITINIB";"ABROCITINIB|CIBINQO|PF-04965842";"Small molecule";"4.0";"323.42";"18";"63";"1.25";"90.98";"5";"2";"0";"6";"N";"0.83";"11.47";"6.45";"0.83";"0.79";"2";"MOL";"0";"22";"7";"2";"0";"323.1416";"-1.27";"NEUTRAL";"C14H21N5O2S";"CCCS(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1";"IUEWXNHSKRWHDY-PHIMTYICSA-N"
"CHEMBL338604";"C-1311";"NSC-645809";"Small molecule";"2.0";"350.42";"16";"60";"2.90";"69.87";"6";"2";"0";"6";"N";"0.52";"9.64";"8.62";"2.92";"1.89";"4";"MOL";"0";"26";"6";"2";"0";"350.1743";"-0.65";"BASE";"C20H22N4O2";"CCN(CC)CCNc1ccc2ncn3c4ccc(O)cc4c(=O)c1c23";"CUNDRHORZHFPLY-UHFFFAOYSA-N"
"CHEMBL4594217";"CANAGLIFLOZIN";"CANAGLIFLOZIN|CANAGLIFLOZIN HEMIHYDRATE|CANAGLIFLOZIN HYDRATE|INVOKANA|JNJ-24831754-ZAE|JNJ-28431754|JNJ-28431754-AAA|TA-7284";"Small molecule";"4.0";"462.54";"";"";"2.97";"90.15";"6";"4";"0";"5";"N";"0.49";"12.57";"None";"3.52";"3.52";"3";"MOL";"0";"31";"5";"4";"0";"444.1407";"0.27";"NEUTRAL";"C24H27FO6S";"Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1.O";"RCCZPUWDQVUJAB-FVYJGOGTSA-N"
"CHEMBL2104251";"ENBUCRILATE";"ENBUCRILATE|GLUSTITCH|HISTOACRYL|INDERMIL|MEDIBOND|MEDICRYL|N-BUTYL CYANOACRYLATE|N-BUTYL-2-CYANOACRYLATE|PERIACRYL|VETBOND";"Small molecule";"4.0";"153.18";"";"";"1.41";"50.09";"3";"0";"0";"4";"N";"0.27";"None";"None";"2.05";"2.05";"0";"MOL";"0";"11";"3";"0";"0";"153.0790";"-0.12";"None";"C8H11NO2";"C=C(C#N)C(=O)OCCCC";"JJJFUHOGVZWXNQ-UHFFFAOYSA-N"
"CHEMBL1628504";"RILPIVIRINE HYDROCHLORIDE";"EDURANT|RILPIVIRINE (AS HYDROCHLORIDE)|RILPIVIRINE HCL|RILPIVIRINE HYDROCHLORIDE|TMC278 HYDROCHLORIDE";"Small molecule";"4.0";"402.89";"1";"3";"4.99";"97.42";"6";"2";"0";"5";"N";"0.62";"11.43";"4.44";"5.47";"5.47";"3";"MOL";"0";"28";"6";"2";"0";"366.1593";"-1.13";"NEUTRAL";"C22H19ClN6";"Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1.Cl";"KZVVGZKAVZUACK-BJILWQEISA-N"
"CHEMBL15562";"PYRIMIDINE";"NSC-89305|PYRIMIDINE";"Small molecule";"3.0";"80.09";"3";"9";"0.48";"25.78";"2";"0";"0";"0";"Y";"0.45";"None";"1.58";"0.05";"0.05";"1";"MOL";"0";"6";"2";"0";"0";"80.0374";"-1.52";"NEUTRAL";"C4H4N2";"c1cncnc1";"CZPWVGJYEJSRLH-UHFFFAOYSA-N"
"CHEMBL3407547";"FIRSOCOSTAT";"FIRSOCOSTAT|GS-0976|GS-ACC|ND-630|NDI-010976";"Small molecule";"2.0";"569.64";"9";"28";"3.95";"135.02";"11";"1";"2";"9";"N";"0.32";"3.46";"None";"3.28";"-0.11";"4";"MOL";"0";"40";"11";"1";"2";"569.1832";"-0.47";"ACID";"C28H31N3O8S";"COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1";"ZZWWXIBKLBMSCS-FQEVSTJZSA-N"
"CHEMBL1908361";"LEVOLEUCOVORIN CALCIUM";"CALCIUM (6S)-FOLINATE|CALCIUM LEVOFOLINATE|CALCIUM LEVOFOLINATE (6S,L)|CALCIUM LEVOFOLINATE HYDRATE|CALCIUM LEVOFOLINATE PENTAHYDRATE|CL 307,782|CL-307782|ELVORINE|FOLINIC ACID L-FORM CALCIUM SALT|FUSILEV|ISOVORIN|LEVOFOLINATE CALCIUM|LEVOLEUCOVORIN CALCIUM";"Small molecule";"4.0";"511.51";"2";"4";"-0.73";"219.84";"9";"7";"1";"10";"N";"0.21";"2.55";"4.67";"-3.76";"-8.79";"2";"MOL";"0";"34";"14";"8";"2";"473.1659";"0.20";"ACID";"C20H21CaN7O7";"Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O.[Ca+2]";"KVUAALJSMIVURS-QNTKWALQSA-L"
"CHEMBL23588";"FLUFENAMIC ACID";"Arlef|CI 440|CI-440|CN-27,554|CN-27554|FLUFENAMATE|FLUFENAMIC ACID|INF-1837|MERALEN|NSC-219007|NSC-82699";"Small molecule";"4.0";"281.23";"85";"271";"4.15";"49.33";"2";"2";"0";"3";"N";"0.89";"3.88";"None";"5.25";"2.02";"2";"MOL";"0";"20";"3";"2";"0";"281.0664";"-1.28";"ACID";"C14H10F3NO2";"O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1";"LPEPZBJOKDYZAD-UHFFFAOYSA-N"
"CHEMBL3930624";"FLUZOPARIB";"FLUZOPARIB|FUZULOPARIB|FUZUOPALI|HS-10160|HS10160|SHR-3162|SHR3162";"Small molecule";"3.0";"472.40";"1";"1";"2.92";"96.77";"6";"1";"0";"3";"N";"0.46";"9.96";"None";"3.07";"3.07";"4";"MOL";"0";"34";"8";"1";"0";"472.1271";"-1.79";"NEUTRAL";"C22H16F4N6O2";"O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2nc(C(F)(F)F)nc2C1";"XJGXCBHXFWBOTN-UHFFFAOYSA-N"
"CHEMBL216913";"MITOGUAZONE";"MITOGUAZONE";"Small molecule";"3.0";"184.21";"15";"98";"-1.69";"148.52";"4";"6";"1";"3";"N";"0.18";"None";"9.06";"-1.24";"-3.92";"0";"MOL";"0";"13";"8";"8";"1";"184.1185";"-0.79";"BASE";"C5H12N8";"CC(/C=N/NC(=N)N)=N\NC(=N)N";"MXWHMTNPTTVWDM-NXOFHUPFSA-N"
"CHEMBL1204644";"FOSFOCREATINE";"CREATINE PHOSPHATE|CREATINE-P|FOSFOCREATINE|PHOSPHAGEN|PHOSPHOCREATINE";"Small molecule";"3.0";"211.11";"1";"1";"-1.38";"133.95";"3";"5";"0";"3";"N";"0.22";"-1.10";"13.57";"-2.25";"-8.04";"0";"MOL";"0";"13";"8";"5";"0";"211.0358";"0.77";"ZWITTERION";"C4H10N3O5P";"CN(CC(=O)O)C(=N)NP(=O)(O)O";"DRBBFCLWYRJSJZ-UHFFFAOYSA-N"
"CHEMBL3707409";"ITACITINIB ADIPATE";"INCB-039110 ADIPATE|INCB039110 adipate|ITACITINIB ADIPATE";"Small molecule";"2.0";"699.67";"3";"3";"3.60";"119.62";"8";"1";"1";"5";"N";"0.38";"13.89";"6.68";"1.88";"1.80";"4";"MOL";"0";"40";"10";"1";"1";"553.1962";"-1.08";"NEUTRAL";"C32H33F4N9O5";"N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1.O=C(O)CCCCC(=O)O";"CEGWJIQFBNFMHQ-UHFFFAOYSA-N"
"CHEMBL3544985";"DASABUVIR SODIUM";"DASABUVIR SODIUM|DASABUVIR SODIUM ANHYDROUS";"Small molecule";"4.0";"533.58";"";"";"4.02";"110.26";"6";"2";"0";"5";"N";"0.44";"9.09";"None";"3.42";"3.42";"4";"MOL";"0";"35";"8";"2";"0";"493.1671";"-0.68";"NEUTRAL";"C26H28N3NaO6S";"COc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[n-]c2=O)cc1C(C)(C)C.O.[Na+]";"SJHKKWUESHNTBB-UHFFFAOYSA-M"
"CHEMBL1411731";"TALAMPICILLIN HYDROCHLORIDE";"ASEOCILLIN|BRL 8988 HYDROCHLORIDE|TALAMPICILLIN HYDROCHLORIDE|TALPEN";"Small molecule";"4.0";"517.99";"8";"10";"1.65";"128.03";"8";"2";"0";"5";"N";"0.49";"11.52";"7.23";"2.09";"1.86";"2";"MOL";"0";"34";"9";"3";"0";"481.1308";"0.70";"NEUTRAL";"C24H24ClN3O6S";"CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OC1OC(=O)c2ccccc21.Cl";"PAZSYTCTHYSIAO-WVFSJLEKSA-N"
"CHEMBL1200722";"PIPECURONIUM BROMIDE";"Arduan|PIPECURIUM BROMIDE|PIPECURONIUM BROMIDE|PIPECURONIUM BROMIDE ANHYDROUS|PIPECURONIUM BROMIDE DIHYDRATE|PIPECURONIUM BROMIDE HYDRATE|RGH 1106|RGH-1106";"Small molecule";"4.0";"762.71";"3";"22";"3.63";"59.08";"6";"0";"1";"4";"N";"0.36";"None";"5.31";"-5.28";"-5.28";"0";"MOL";"0";"43";"8";"0";"1";"602.4760";"1.43";"NEUTRAL";"C35H62Br2N4O4";"CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H](N3CC[N+](C)(C)CC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CC[N+](C)(C)CC1.[Br-].[Br-]";"TXWBOBJCRVVBJF-YTGGZNJNSA-L"
"CHEMBL2105749";"SAMIDORPHAN L-MALATE";"RDC-0313-02|SAMIDORPHAN L-MALATE|SAMIDORPHAN MALATE";"Small molecule";"4.0";"504.54";"";"";"1.25";"103.86";"5";"3";"0";"3";"N";"0.74";"7.88";"8.94";"0.46";"0.12";"1";"MOL";"0";"27";"6";"4";"0";"370.1893";"1.17";"BASE";"C25H32N2O9";"NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCC(=O)C3.O=C(O)C[C@H](O)C(=O)O";"RARHXUAUPNYAJF-QSYGGRRVSA-N"
"CHEMBL301267";"ARTEMOTIL";".BETA.-ARTEETHER|ARTEETHER|ARTEMOTIL|ARTEMOTILUM|NSC-665971";"Small molecule";"4.0";"312.41";"27";"244";"3.23";"46.15";"5";"0";"0";"2";"N";"0.73";"None";"None";"3.84";"3.84";"0";"MOL";"0";"22";"5";"0";"0";"312.1937";"3.54";"NEUTRAL";"C17H28O5";"CCO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3";"NLYNIRQVMRLPIQ-XQLAAWPRSA-N"
"CHEMBL1237080";"GRANISETRON HYDROCHLORIDE";"BEMA GRANISETRON|BRL 43694A|BRL-43694A|GRANISETRON (AS HYDROCHLORIDE)|GRANISETRON HCL|GRANISETRON HYDROCHLORIDE|GRANISETRON HYDROCHLORIDE PRESERVATIVE FREE|GRANISOL|GRANISTERON HYDROCHLORIDE|Kytril|NSC-759839";"Small molecule";"4.0";"348.88";"3";"11";"2.32";"50.16";"4";"1";"0";"2";"N";"0.93";"None";"9.00";"1.88";"0.27";"2";"MOL";"0";"23";"5";"1";"0";"312.1950";"-1.06";"BASE";"C18H25ClN4O";"CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2.Cl";"QYZRTBKYBJRGJB-UHFFFAOYSA-N"
"CHEMBL1201291";"IOXAGLIC ACID";"HEXABRIX 320|IOXAGLATE|IOXAGLIC ACID|P-286";"Small molecule";"4.0";"1268.88";"11";"33";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1268.5659";"None";"None";"C24H21I6N5O8";"CNC(=O)c1c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c2I)c(I)c(N(C)C(C)=O)c1I";"TYYBFXNZMFNZJT-UHFFFAOYSA-N"
"CHEMBL1200628";"VANCOMYCIN HYDROCHLORIDE";"FIRVANQ|FIRVANQ KIT|NSC-757377|VANCOCIN|VANCOCIN MATRIGEL|VANCOLED|VANCOMYCIN (AS HYDROCHLORIDE)|VANCOMYCIN HCL|VANCOMYCIN HYDROCHLORIDE|VANCOMYCIN MONOHYDROCHLORIDE|VANCOMYCIN, MONOHYDROCHLORIDE|VANCOR|Vancocin Hydrochloride|Vanoled";"Small molecule";"4.0";"1485.73";"27";"103";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1447.4302";"None";"None";"C66H76Cl3N9O24";"CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O.Cl";"LCTORFDMHNKUSG-XTTLPDOESA-N"
"CHEMBL1200440";"MEPIVACAINE HYDROCHLORIDE";"ARESTOCAINE HYDROCHLORIDE|Carbocaine|ISOCAINE HYDROCHLORIDE|MEPIVACAINE HCL|MEPIVACAINE HYDROCHLORIDE|MEPIVACAINE MONOHYDROCHLORIDE|NSC-758674|OPTOCAIN|POLOCAINE-MPF|Polocaine|SCANDICAIN|SCANDICAINE|SCANDONEST|SCANDONEST PLAIN";"Small molecule";"4.0";"282.82";"22";"22";"2.73";"32.34";"2";"1";"0";"2";"Y";"0.87";"13.62";"7.25";"3.19";"2.96";"1";"MOL";"0";"18";"3";"1";"0";"246.1732";"-1.02";"NEUTRAL";"C15H23ClN2O";"Cc1cccc(C)c1NC(=O)C1CCCCN1C.Cl";"RETIMRUQNCDCQB-UHFFFAOYSA-N"
"CHEMBL406393";"DEOXYCHOLIC ACID";"ATX-101|ATX-101 (DEOXYCHOLIC ACID)|DEOXYCHOLIC ACID|DESOXYCHOLIC ACID|DWJ-211|DWJ211|Deoxycholate|KYBELLA|NSC-8797";"Small molecule";"4.0";"392.58";"93";"194";"4.48";"77.76";"3";"3";"0";"4";"N";"0.66";"4.65";"None";"3.79";"1.11";"0";"MOL";"0";"28";"4";"3";"0";"392.2927";"2.70";"ACID";"C24H40O4";"C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C";"KXGVEGMKQFWNSR-LLQZFEROSA-N"
"CHEMBL85164";"CAMOSTAT MESILATE";"CAMOSTAT MESILATE|CAMOSTAT MESYLATE|CAMOSTAT METHANESULFONATE|Camostat Mesilate";"Small molecule";"3.0";"494.53";"13";"22";"1.39";"134.81";"6";"3";"0";"7";"N";"0.28";"None";"8.54";"1.51";"0.36";"2";"MOL";"0";"29";"9";"4";"0";"398.1590";"-0.88";"BASE";"C21H26N4O8S";"CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1.CS(=O)(=O)O";"FSEKIHNIDBATFG-UHFFFAOYSA-N"
"CHEMBL3833327";"INOSINE PRANOBEX";"DELIMMUN|IMUNOVIR|IMUNOVIRAL|INOSINE ACEDOBENE DIMEPRANOL|INOSINE PRANOBEX|INOSIPLEX|ISOPRINOSIN|ISOPRINOSINA|ISOPRINOSINE|ISOVIRAL|METHISOPRINOL|MODIMMUNAL|NP-113|NPT-10381|PRANOSINA|PRANOSINE|VIRUXAN";"Small molecule";"4.0";"1115.25";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"577.3799";"None";"None";"C52H78N10O17";"CC(=O)Nc1ccc(C(=O)O)cc1.CC(=O)Nc1ccc(C(=O)O)cc1.CC(=O)Nc1ccc(C(=O)O)cc1.CC(O)CN(C)C.CC(O)CN(C)C.CC(O)CN(C)C.O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O";"YLDCUKJMEKGGFI-QCSRICIXSA-N"
"CHEMBL1200473";"CYCLOPENTOLATE HYDROCHLORIDE";"AK-PENTOLATE|ALNIDE|Akpentolate|CYCLOPENTOLATE HCL|CYCLOPENTOLATE HYDROCHLORIDE|CYLATE|CYPLEGIN|Cyclogyl|MYDRILATE|NSC-756706|Pentolair";"Small molecule";"4.0";"327.85";"9";"14";"2.18";"49.77";"4";"1";"0";"6";"N";"0.82";"None";"8.42";"2.32";"1.26";"1";"MOL";"0";"21";"4";"1";"0";"291.1834";"0.11";"NEUTRAL";"C17H26ClNO3";"CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1.Cl";"RHKZVMUBMXGOLL-UHFFFAOYSA-N"
"CHEMBL94657";"PATUPILONE";"(-)-EPOTHILONE B|EPITHILONE B|EPO 906|EPO 906A|EPO B|EPO-906|EPO-906A|EPOTHILONE B|GNF-PF-193|PATUPILONE";"Small molecule";"3.0";"507.69";"697";"851";"4.48";"109.25";"8";"2";"1";"2";"N";"0.45";"None";"2.73";"4.12";"4.12";"1";"MOL";"0";"35";"7";"2";"1";"507.2655";"2.23";"NEUTRAL";"C27H41NO6S";"C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1";"QXRSDHAAWVKZLJ-PVYNADRNSA-N"
"CHEMBL45";"MELATONIN";"5-METHOXY N-ACETYL-TRYPTAMINE|BCI-049|CIRCADIN|GENERAL NUTRIT|HEALTH AID|HEIDADOUPPI|ICENIA|J5.258B|LIFE EXT|MELAPURE|MELATOL|MELATONIN|MELATONINE|MELOVINE|Melatonin|N-(2-(5-METHOXY-1H-INDOL-3-YL)ETHYL)ACETAMIDE|N-ACETYL-5-METHOXYTRYPTAMINE|NATROL|NATURE'S BLEND|NATURES BOUNTY|NSC-113928|NSC-302012|NSC-56423|QUALITY HEALTH|REGULIN|S.GARD|TARTROL|TRAVELAG|VESPRO|VYTALONIN";"Small molecule";"4.0";"232.28";"276";"1573";"1.86";"54.12";"2";"2";"0";"4";"N";"0.84";"None";"None";"1.15";"1.15";"2";"MOL";"0";"17";"4";"2";"0";"232.1212";"-0.52";"NEUTRAL";"C13H16N2O2";"COc1ccc2[nH]cc(CCNC(C)=O)c2c1";"DRLFMBDRBRZALE-UHFFFAOYSA-N"
"CHEMBL1200968";"HYDROCORTISONE SODIUM PHOSPHATE";"CORTISOL 21-(DISODIUM PHOSPHATE)|EFCORTESOL|HYDROCORTISONE SODIUM PHOSPHATE|Hydrocortone";"Small molecule";"4.0";"486.41";"1";"1";"1.90";"141.36";"6";"4";"0";"4";"N";"0.48";"1.18";"None";"1.15";"-2.42";"0";"MOL";"0";"30";"8";"4";"0";"442.1757";"2.19";"ACID";"C21H29Na2O8P";"C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+]";"RYJIRNNXCHOUTQ-OJJGEMKLSA-L"
"CHEMBL3989777";"TRIENTINE HYDROCHLORIDE";"METALITE|MK-0681|NSC-759164|Syprine|TRIENTINE DIHYDROCHLORIDE|TRIENTINE HCL|TRIENTINE HYDROCHLORIDE";"Small molecule";"4.0";"219.16";"2";"4";"-1.92";"76.10";"4";"4";"0";"7";"N";"0.32";"None";"9.77";"-2.15";"-6.30";"0";"MOL";"0";"10";"4";"6";"1";"146.1531";"-0.09";"BASE";"C6H20Cl2N4";"Cl.Cl.NCCNCCNCCN";"WYHIICXRPHEJKI-UHFFFAOYSA-N"
"CHEMBL175247";"ORLISTAT";"ALLI|BEACITA|LIPSTATIN|NSC-758881|ORLIPASTAT|ORLISTAT|RO 18-0647/002|RO-180647-002|RO-180647002|TETRAHYDROLIPSTATIN|Xenical";"Small molecule";"4.0";"495.75";"88";"301";"6.88";"81.70";"5";"1";"1";"23";"N";"0.09";"12.74";"None";"8.11";"8.11";"0";"MOL";"0";"35";"6";"1";"1";"495.3924";"1.18";"NEUTRAL";"C29H53NO5";"CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O";"AHLBNYSZXLDEJQ-FWEHEUNISA-N"
"CHEMBL1200595";"CHLORPHENTERMINE HYDROCHLORIDE";"CHLORPHENTERMINE HCL|CHLORPHENTERMINE HYDROCHLORIDE|NSC-76098|Pre-Sate|S-62|W 2426|W-2426";"Small molecule";"4.0";"220.14";"2";"8";"2.62";"26.02";"1";"1";"0";"2";"Y";"0.75";"None";"10.24";"2.69";"0.07";"1";"MOL";"0";"12";"1";"2";"0";"183.0815";"-0.34";"BASE";"C10H15Cl2N";"CC(C)(N)Cc1ccc(Cl)cc1.Cl";"WEJDYJKJPUPMLH-UHFFFAOYSA-N"
"CHEMBL675";"ALENDRONATE SODIUM";"ADROVANCE|ALENDRONATE (AS SODIUM)|ALENDRONATE SODIUM|ALENDRONATE SODIUM HYDRATE|ALENDRONATE SODIUM TRIHYDRATE|ALENDRONIC ACID MONOSODIUM SALT TRIHYDRATE|BINOSTO|FOSAVANCE|Fosamax|G-704,650|G-704650|MK-217|NSC-722597|NSC-758931|SODIUM ALENDRONATE|SODIUM ALENDRONATE TRIHYDRATE|VANTAVO";"Small molecule";"4.0";"271.08";"26";"66";"-1.27";"161.31";"4";"6";"1";"5";"N";"0.33";"0.69";"9.91";"-4.19";"-6.55";"0";"MOL";"0";"14";"8";"7";"1";"249.0167";"0.71";"ZWITTERION";"C4H12NNaO7P2";"NCCCC(O)(P(=O)([O-])O)P(=O)(O)O.[Na+]";"CAKRAHQRJGUPIG-UHFFFAOYSA-M"
"CHEMBL1237123";"DOXACURIUM";"DOXACURIUM CATION|DOXACURIUM ION";"Small molecule";"4.0";"1035.24";"3";"19";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1034.5340";"None";"None";"C56H78N2O16+2";"COc1cc(CC2c3c(cc(OC)c(OC)c3OC)CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCc3cc(OC)c(OC)c(OC)c3C2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC";"GBLRQXKSCRCLBZ-UHFFFAOYSA-N"
"CHEMBL606260";"CARBENICILLIN DISODIUM";"BRL-2064|CARBENICILLIN DISODIUM|CARBENICILLIN DISODIUM SALT|CARBENICILLIN SODIUM|CP-15-639-2|GEOPEN|NSC-111071|PYOPEN";"Small molecule";"4.0";"422.37";"17";"37";"0.49";"124.01";"5";"3";"0";"5";"N";"0.50";"3.11";"None";"0.82";"-5.91";"1";"MOL";"0";"26";"8";"3";"0";"378.0886";"0.62";"ACID";"C17H16N2Na2O6S";"CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+].[Na+]";"RTYJTGSCYUUYAL-YCAHSCEMSA-L"
"CHEMBL89598";"VIGABATRIN";"5-HEXENOIC ACID, 4-AMINO-|CPP-109|GAMMA VINYL GABA|GAMMA-VINYL GABA|MDL 71,754|MDL-71754|RMI-71754|Sabril|VIGABATRIN|VINYL GAMMA-AMINOBUTYRIC ACID";"Small molecule";"4.0";"129.16";"30";"134";"0.36";"63.32";"2";"2";"0";"4";"N";"0.54";"4.61";"9.91";"-2.09";"-2.09";"0";"MOL";"0";"9";"3";"3";"0";"129.0790";"1.30";"ZWITTERION";"C6H11NO2";"C=CC(N)CCC(=O)O";"PJDFLNIOAUIZSL-UHFFFAOYSA-N"
"CHEMBL1733174";"MOSAPRIDE CITRATE";"AS-4370|GASMOTIN|MOSAPRIDE CITRATE|RIMOPRIDE CITRATE";"Small molecule";"3.0";"614.02";"23";"41";"3.09";"76.82";"5";"2";"0";"7";"N";"0.67";"None";"5.98";"2.75";"2.73";"2";"MOL";"0";"29";"6";"3";"0";"421.1568";"-1.83";"NEUTRAL";"C27H33ClFN3O10";"CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1.O=C(O)CC(O)(CC(=O)O)C(=O)O";"HUZTYZBFZKRPFG-UHFFFAOYSA-N"
"CHEMBL49080";"CLENBUTEROL";"CLENBUTEROL|CLENBUTEROL HYDROCHLORIDE|CONTRASPASMIN|NAB 365|NSC-758633|PLANIPART|SPIROPENT|SPIROPENT MITE";"Small molecule";"4.0";"277.19";"135";"324";"3.00";"58.28";"3";"3";"0";"3";"Y";"0.74";"None";"9.63";"2.33";"0.14";"1";"MOL";"0";"17";"3";"4";"0";"276.0796";"-0.32";"BASE";"C12H18Cl2N2O";"CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1";"STJMRWALKKWQGH-UHFFFAOYSA-N"
"CHEMBL2111051";"TALSACLIDINE";"TALSACLIDINE";"Small molecule";"2.0";"165.24";"5";"10";"0.73";"12.47";"2";"0";"0";"2";"Y";"0.56";"None";"8.76";"0.73";"-0.65";"0";"MOL";"0";"12";"2";"0";"0";"165.1154";"0.22";"BASE";"C10H15NO";"C#CCO[C@H]1CN2CCC1CC2";"XVFJONKUSLSKSW-JTQLQIEISA-N"
"CHEMBL1447";"LINCOMYCIN";"LINCOLNENSIN|LINCOMYCIN|U-10,149|U-10149";"Small molecule";"4.0";"406.55";"139";"886";"-0.86";"122.49";"8";"5";"0";"7";"N";"0.37";"12.37";"7.97";"-0.32";"-0.99";"0";"MOL";"0";"27";"8";"5";"0";"406.2138";"0.64";"NEUTRAL";"C18H34N2O6S";"CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1";"OJMMVQQUTAEWLP-KIDUDLJLSA-N"
"CHEMBL28564";"ELIPRODIL";"ELIPRODIL";"Small molecule";"2.0";"347.86";"41";"124";"4.47";"23.47";"2";"1";"0";"5";"N";"0.86";"None";"8.88";"4.75";"3.25";"2";"MOL";"0";"24";"2";"1";"0";"347.1452";"-1.06";"BASE";"C20H23ClFNO";"OC(CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1";"GGUSQTSTQSHJAH-UHFFFAOYSA-N"
"CHEMBL1200479";"DICYCLOMINE HYDROCHLORIDE";"BENTYL PRESERVATIVE FREE|BENTYLOL|Bentyl|DICYCLOMINE HCL|DICYCLOMINE HYDROCHLORIDE|DICYCLOMINE HYDROCHLORIDE (PRESERVATIVE FREE)|DICYCLOMINE HYDROCHLORIDE (PRESERVATIVE-FREE)|DICYCLOVERINE HYDROCHLORIDE|KOLANTYL HYDROCHLORIDE|MERBENTYL|MERBENTYL 20|NSC-404381|WYOVIN";"Small molecule";"4.0";"345.96";"27";"55";"4.40";"29.54";"3";"0";"0";"7";"N";"0.65";"None";"8.96";"4.93";"3.36";"0";"MOL";"0";"22";"3";"0";"0";"309.2668";"0.23";"BASE";"C19H36ClNO2";"CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1.Cl";"GUBNMFJOJGDCEL-UHFFFAOYSA-N"
"CHEMBL1661";"LACTITOL";"BLI-400|D-LACTITOL|D-LACTITOL MONOHYDRATE|E-966|FINLAC DC|IMPORTAL|INS NO.966|INS-966|LACTITOL|LACTITOL ACM 50|LACTITOL ANHYDROUS|LACTITOL HYDRATE|LACTITOL MONOHYDRATE|LACTOBIOSIT|LACTOSIT|LACTOSITOL|LACTY (SACCHARIDE)|MILCHEN|MIRUHEN|NSC-231323|NSC-759131|PIZENSY";"Small molecule";"4.0";"344.31";"5";"12";"-5.76";"200.53";"11";"9";"2";"8";"N";"0.20";"12.10";"None";"-5.50";"-5.50";"0";"MOL";"0";"23";"11";"9";"2";"344.1319";"2.10";"NEUTRAL";"C12H24O11";"OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO";"VQHSOMBJVWLPSR-JVCRWLNRSA-N"
"CHEMBL1339";"VARDENAFIL HYDROCHLORIDE";"BAY 38-9456|BAY-38-9456|LEVITRA|NUVIVA|STAXYN|VARDENAFIL HCL|VARDENAFIL HYDROCHLORIDE|VARDENAFIL HYDROCHLORIDE ANHYDROUS|VARDENAFIL HYDROCHLORIDE HYDRATE|VARDENAFIL HYDROCHLORIDE TRIHYDRATE|VARDENAFIL MONOHYDROCHLORIDE";"Small molecule";"4.0";"525.08";"8";"12";"2.07";"112.90";"8";"1";"0";"8";"N";"0.52";"11.75";"6.21";"1.43";"1.40";"3";"MOL";"0";"34";"10";"1";"0";"488.2206";"-1.61";"NEUTRAL";"C23H33ClN6O4S";"CCCc1nc(C)c2c(O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)nn12.Cl";"XCMULUAPJXCOHI-UHFFFAOYSA-N"
"CHEMBL437";"SULFATHIAZOLE";"NSC-31812|NSC-683531|SULFATHIAZOLE|SULFATHIAZOLE (TRIPLE SULFA)|SULPHATHIAZOLE|Sulfathiazole|THIAZAMIDE|TRIPLE SULFA (SULFATHIAZOLE)";"Small molecule";"4.0";"255.32";"210";"960";"1.53";"85.08";"5";"2";"0";"3";"N";"0.81";"6.93";"2.04";"0.98";"0.50";"2";"MOL";"0";"16";"5";"3";"0";"255.0136";"-2.09";"NEUTRAL";"C9H9N3O2S2";"Nc1ccc(S(=O)(=O)Nc2nccs2)cc1";"JNMRHUJNCSQMMB-UHFFFAOYSA-N"
"CHEMBL600325";"PROSCILLARIDIN";"2936|A-32686|NSC-7521|PROSCILLARIDIN|PROSCILLARIDIN A|TALUSIN|Tradenal";"Small molecule";"4.0";"530.66";"117";"299";"3.01";"129.59";"8";"4";"1";"3";"N";"0.44";"12.22";"0.30";"2.30";"2.30";"1";"MOL";"0";"38";"8";"4";"1";"530.2880";"2.73";"NEUTRAL";"C30H42O8";"C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O";"MYEJFUXQJGHEQK-ALRJYLEOSA-N"
"CHEMBL1693";"DIETHYLPROPION HYDROCHLORIDE";"AMFEPRAMONE HYDROCHLORIDE|ANOREX|APISATE|D03801|DIETHYLPROPION HCL|DIETHYLPROPION HYDROCHLORIDE|DIETHYLPROPION HYDROCHLORIDE CIV|DOBESIN|Diethylpropion Hydrochloride|MODERATAN|PREFAMONE|REGENON|TENUATE DOSPAN|TEPANIL TEN-TAB|Tenuate|Tepanil";"Small molecule";"4.0";"241.76";"4";"12";"2.60";"20.31";"2";"0";"0";"5";"N";"0.69";"None";"7.44";"2.70";"2.38";"1";"MOL";"0";"15";"2";"0";"0";"205.1467";"-0.65";"NEUTRAL";"C13H20ClNO";"CCN(CC)C(C)C(=O)c1ccccc1.Cl";"ICFXZZFWRWNZMA-UHFFFAOYSA-N"
"CHEMBL880";"FAMCICLOVIR";"BRL-42810|FAMCICLOVIR|Famvir|NSC-758921";"Small molecule";"4.0";"321.34";"143";"844";"0.54";"122.22";"9";"1";"0";"7";"N";"0.73";"None";"3.65";"-0.48";"-0.48";"2";"MOL";"0";"23";"9";"2";"0";"321.1437";"-0.20";"NEUTRAL";"C14H19N5O4";"CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O";"GGXKWVWZWMLJEH-UHFFFAOYSA-N"
"CHEMBL1200618";"FEXOFENADINE HYDROCHLORIDE";"ALLEGRA ALLERGY|ALLEGRA HIVES|Allegra|CHILDREN'S ALLEGRA ALLERGY|CHILDREN'S ALLEGRA HIVES|CHILDREN'S FEXOFENADINE HYDROCHLORIDE ALLERGY|CHILDREN'S FEXOFENADINE HYDROCHLORIDE HIVES|FEXOFENADINE HCL|FEXOFENADINE HYDROCHLORIDE|FEXOFENADINE HYDROCHLORIDE ALLERGY|FEXOFENADINE HYDROCHLORIDE HIVES|MDL 16,455A|MDL-16455A|TELFAST 120|TELFAST 180|TELFAST 30";"Small molecule";"4.0";"538.13";"45";"154";"5.51";"81.00";"4";"3";"2";"10";"N";"0.34";"4.04";"9.01";"2.94";"2.93";"3";"MOL";"0";"37";"5";"3";"2";"501.2879";"-0.33";"ZWITTERION";"C32H40ClNO4";"CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.Cl";"RRJFVPUCXDGFJB-UHFFFAOYSA-N"
"CHEMBL33";"LEVOFLOXACIN";"CRAVIT|DR-3355|EVOXIL|Floxacin|IQUIX|L-OFLOXACIN|LEVOFLOXACIN|LEVOFLOXACIN (AS HEMIHYDRATE)|LEVOFLOXACIN ANHYDROUS|LEVOFLOXACIN HEMIHYDRATE|LEVOFLOXACIN HYDRATE|Levaquin|NOFAXIN|NSC-758709|OFLOXACIN S-(-)-FORM|OFLOXACIN S-(-)-FORM HEMIHYDRATE|OFLOXACIN, (S)-|OFTAQUIX|QUINSAIR|Quixin|RWJ-25213|TAVANIC|VOLEQUIN";"Small molecule";"4.0";"361.37";"371";"7849";"1.54";"75.01";"6";"1";"0";"2";"N";"0.87";"5.29";"6.16";"0.51";"-0.47";"2";"MOL";"0";"26";"7";"1";"0";"361.1438";"-0.21";"ACID";"C18H20FN3O4";"C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23";"GSDSWSVVBLHKDQ-JTQLQIEISA-N"
"CHEMBL1410743";"PARALDEHYDE";"2,4,6-TRIMETHYL-S-TRIOXANE|FEMA NO. 4010|NSC-9799|PARACETALDEHYDE|PARALDEHYDE|PARALDEHYDE CIV|Paral|Paraldehyde";"Small molecule";"4.0";"132.16";"6";"16";"1.09";"27.69";"3";"0";"0";"0";"Y";"0.49";"None";"None";"0.88";"0.88";"0";"MOL";"0";"9";"3";"0";"0";"132.0786";"0.48";"NEUTRAL";"C6H12O3";"CC1OC(C)OC(C)O1";"SQYNKIJPMDEDEG-UHFFFAOYSA-N"
"CHEMBL1275868";"AZELNIDIPINE";"AZELNIDIPINE|CALBLOCK";"Small molecule";"3.0";"582.66";"19";"38";"4.69";"137.03";"9";"2";"1";"9";"N";"0.21";"None";"6.40";"5.57";"5.53";"3";"MOL";"0";"43";"10";"3";"1";"582.2478";"-0.70";"NEUTRAL";"C33H34N4O6";"CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1";"ZKFQEACEUNWPMT-UHFFFAOYSA-N"
"CHEMBL2103796";"BERUBICIN HYDROCHLORIDE";"BERUBICIN HCL|BERUBICIN HYDROCHLORIDE|RTA 744|RTA-744|WP-744|WP744";"Small molecule";"2.0";"670.11";"";"";"2.23";"195.07";"12";"5";"2";"8";"N";"0.18";"7.99";"9.01";"2.87";"2.50";"3";"MOL";"0";"46";"12";"6";"3";"633.2210";"1.50";"BASE";"C34H36ClNO11";"COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](OCc2ccccc2)[C@H](C)O1.Cl";"GPMIHHFZKBVWAZ-LMMKTYIZSA-N"
"CHEMBL4208229";"ASCIMINIB";"ABL-001|ABL001|ABL001-NX|ASCIMINIB|NVP-ABL001";"Small molecule";"4.0";"449.85";"17";"129";"3.46";"103.37";"6";"3";"0";"6";"N";"0.50";"None";"3.98";"3.86";"3.86";"3";"MOL";"0";"31";"8";"3";"0";"449.1066";"-1.65";"NEUTRAL";"C20H18ClF2N5O3";"O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cc[nH]n2)c1";"VOVZXURTCKPRDQ-CQSZACIVSA-N"
"CHEMBL160038";"NEBICAPONE";"NEBICAPONE";"Small molecule";"2.0";"273.24";"3";"27";"2.43";"100.67";"5";"2";"0";"4";"N";"0.39";"5.50";"None";"2.70";"1.06";"2";"MOL";"0";"20";"6";"2";"0";"273.0637";"-0.37";"ACID";"C14H11NO5";"O=C(Cc1ccccc1)c1cc(O)c(O)c([N+](=O)[O-])c1";"MRFOLGFFTUGAEB-UHFFFAOYSA-N"
"CHEMBL1688243";"INCB-9471";"INCB-009471|INCB-9471|INCB009471|INCB9471";"Small molecule";"2.0";"559.68";"15";"49";"4.82";"61.80";"6";"0";"1";"5";"N";"0.52";"None";"8.42";"3.25";"2.20";"2";"MOL";"0";"40";"7";"0";"1";"559.3134";"-0.38";"NEUTRAL";"C30H40F3N5O2";"CCO[C@@H]1Cc2cc(C(F)(F)F)ccc2[C@H]1N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C";"ZMCJFJZOSKEMOM-DNKZPPIMSA-N"
"CHEMBL2106068";"ATRASENTAN HYDROCHLORIDE";"A-127722|A-147627.1|ABBOT-147627|ABT-627|ATRASENTAN HCL|ATRASENTAN HYDROCHLORIDE|Atrasentan Hydrochloride";"Small molecule";"3.0";"547.09";"2";"4";"4.69";"88.54";"6";"1";"1";"12";"N";"0.44";"3.02";"8.17";"1.76";"1.71";"2";"MOL";"0";"37";"8";"1";"1";"510.2730";"-0.35";"ACID";"C29H39ClN2O6";"CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1.Cl";"IJFUJIFSUKPWCZ-SQMFDTLJSA-N"
"CHEMBL1256994";"CITICOLINE SODIUM";"CDP-CHOLIN|CITICOLINE|CITICOLINE SODIUM|CITICOLINE SODIUM SALT|CerAxon|IP 302 SODIUM|IP-302 SODIUM";"Small molecule";"3.0";"510.31";"5";"5";"-2.23";"215.72";"13";"4";"1";"10";"N";"0.20";"1.84";"None";"-7.11";"-7.45";"1";"MOL";"0";"31";"15";"5";"1";"488.1073";"1.37";"ACID";"C14H25N4NaO11P2";"C[N+](C)(C)CCOP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O.[Na+]";"YWAFNFGRBBBSPD-OCMLZEEQSA-M"
"CHEMBL369075";"VAPITADINE";"VAPITADINE";"Small molecule";"2.0";"296.37";"1";"2";"1.21";"72.94";"4";"2";"0";"1";"N";"0.83";"13.89";"9.96";"0.81";"-1.67";"2";"MOL";"0";"22";"5";"3";"0";"296.1637";"-0.17";"BASE";"C17H20N4O";"NC(=O)c1cnc2n1CCc1ccccc1C21CCNCC1";"VQWGYPVNVICKFC-UHFFFAOYSA-N"
"CHEMBL1102";"GLUTETHIMIDE";"Doriden|ELRODORM|GLUTETHIMIDE|Glutethimide|NOXYRON|NSC-95239|RIGENOX|SARODORMIN";"Small molecule";"4.0";"217.27";"28";"46";"1.77";"46.17";"2";"1";"0";"2";"Y";"0.77";"11.69";"None";"2.13";"2.13";"1";"MOL";"0";"16";"3";"1";"0";"217.1103";"0.02";"NEUTRAL";"C13H15NO2";"CCC1(c2ccccc2)CCC(=O)NC1=O";"JMBQKKAJIKAWKF-UHFFFAOYSA-N"
"CHEMBL1201089";"DIPHENHYDRAMINE CITRATE";"DIPHENHYDRAMINE|DIPHENHYDRAMINE CITRATE|DIPHENHYDRAMINE LAURYLSULFATE|DIPHENHYDRAMINE TANNATE";"Small molecule";"4.0";"447.48";"";"";"3.35";"12.47";"2";"0";"0";"6";"N";"0.78";"None";"8.87";"3.65";"2.17";"2";"MOL";"0";"19";"2";"0";"0";"255.1623";"-0.52";"BASE";"C23H29NO8";"CN(C)CCOC(c1ccccc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O";"SPCKHVPPRJWQRZ-UHFFFAOYSA-N"
"CHEMBL2178573";"ILACIRNON";"CCX-140|CCX140|CCX140-B|ILACIRNON";"Small molecule";"2.0";"495.87";"3";"6";"4.37";"117.70";"6";"2";"0";"5";"N";"0.40";"6.61";"2.19";"4.01";"3.39";"4";"MOL";"0";"33";"8";"2";"0";"495.0380";"-1.47";"NEUTRAL";"C20H13ClF3N5O3S";"Cc1cnc(C(=O)c2ncnc3[nH]ccc23)c(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1";"LUUMLYXKTPBTQR-UHFFFAOYSA-N"
"CHEMBL3989523";"IOBENGUANE SULFATE I 123";"ADREVIEW|IOBENGUANE I 123 HEMISULFATE|IOBENGUANE I 123 HEMISULPHATE|IOBENGUANE I-123 HEMISULFATE|IOBENGUANE I-123 HEMISULPHATE|IOBENGUANE SULFATE I 123|IOBENGUANE SULFATE I-123|IOBENGUANE SULPHATE I 123|IOBENGUANE SULPHATE I-123|IOBENGUANE, I-123 HEMISULFATE|IOBENGUANE, I-123 HEMISULPHATE|IODOBENZYLGUANIDINE SULFATE I 123|MIBG-I-123";"Small molecule";"4.0";"640.27";"";"";"1.27";"61.90";"1";"3";"0";"2";"N";"0.43";"None";"11.75";"1.69";"-0.72";"1";"MOL";"0";"12";"3";"4";"0";"274.9919";"-1.20";"BASE";"C16H22I2N6O4S";"N=C(N)NCc1cccc([123I])c1.N=C(N)NCc1cccc([123I])c1.O=S(=O)(O)O";"XNACDNPGABUBFR-FKNPGSCZSA-N"
"CHEMBL1207907";"AURICLOSENE";"AURICLOSENE|NVC-422";"Small molecule";"2.0";"222.09";"";"";"1.26";"57.61";"3";"1";"0";"3";"Y";"0.58";"-1.78";"None";"0.00";"-2.37";"0";"MOL";"0";"11";"4";"1";"0";"220.9680";"-0.32";"ACID";"C4H9Cl2NO3S";"CC(C)(CS(=O)(=O)O)N(Cl)Cl";"QYNRGGHZWCUZLK-UHFFFAOYSA-N"
"CHEMBL408350";"EDOTREOTIDE";"DOTATOC|EDOTREOTIDE|SMT 487|SMT-487|SMT487";"Small molecule";"3.0";"1421.66";"5";"5";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1420.6155";"None";"None";"C65H92N14O18S2";"C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O";"RZHKDBRREKOZEW-AAXZNHDCSA-N"
"CHEMBL176";"BEKANAMYCIN";"AMINODEOXYKANAMYCIN|BEKANAMYCIN|BEKANAMYCIN SULFATE|KANAMYCIN B|Kantrex|Klebcil|NEBRAMYCIN V|NK 1006|NK-1006";"Small molecule";"3.0";"483.52";"48";"282";"-7.33";"288.40";"15";"11";"2";"6";"N";"0.17";"12.39";"9.34";"-7.17";"-13.11";"0";"MOL";"0";"33";"15";"16";"2";"483.2540";"1.37";"BASE";"C18H37N5O10";"NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O";"SKKLOUVUUNMCJE-FQSMHNGLSA-N"
"CHEMBL3617964";"ALVELESTAT";"ALVELESTAT|AZD-9668|AZD9668|MPH-966|MPH966";"Small molecule";"2.0";"545.54";"5";"19";"3.29";"115.95";"8";"1";"1";"6";"N";"0.40";"12.17";"2.00";"1.27";"1.27";"4";"MOL";"0";"38";"9";"1";"1";"545.1345";"-1.93";"NEUTRAL";"C25H22F3N5O4S";"Cc1c(-c2ccnn2C)cc(C(=O)NCc2ccc(S(C)(=O)=O)cn2)c(=O)n1-c1cccc(C(F)(F)F)c1";"QNQZWEGMKJBHEM-UHFFFAOYSA-N"
"CHEMBL3039518";"BATEFENTEROL";"BATEFENTEROL|Batefenterol|GSK-961081A|GSK961081|GSK961081A|TD-5959";"Small molecule";"2.0";"740.26";"42";"1087";"6.43";"165.25";"9";"6";"3";"13";"N";"0.08";"8.64";"9.02";"4.37";"3.01";"5";"MOL";"0";"53";"12";"6";"4";"739.2773";"-0.71";"BASE";"C40H42ClN5O7";"COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12";"URWYQGVSPQJGGB-DHUJRADRSA-N"
"CHEMBL3697617";"TAVAPADON";"CVL-751|PF-06649751|TAVAPADON";"Small molecule";"3.0";"391.35";"1";"3";"3.56";"76.98";"5";"1";"0";"3";"N";"0.74";"9.98";"1.05";"3.33";"3.33";"3";"MOL";"0";"28";"6";"1";"0";"391.1144";"-1.10";"NEUTRAL";"C19H16F3N3O3";"Cc1cc(Oc2ncccc2C(F)(F)F)ccc1-c1c(C)c(=O)[nH]c(=O)n1C";"AKQXQLUNFKDZBN-UHFFFAOYSA-N"
"CHEMBL2016681";"VELNEPERIT";"S-2367|VELNEPERIT|Velneperit";"Small molecule";"2.0";"407.46";"11";"16";"3.32";"88.16";"4";"2";"0";"4";"N";"0.80";"11.66";"2.94";"2.91";"2.91";"1";"MOL";"0";"27";"6";"2";"0";"407.1490";"-1.62";"NEUTRAL";"C17H24F3N3O3S";"CC(C)(C)S(=O)(=O)N[C@H]1CC[C@H](C(=O)Nc2ccc(C(F)(F)F)cn2)CC1";"WGEWUYACXPEFPO-AULYBMBSSA-N"
"CHEMBL566752";"FLORBETABEN F18";"BAY-949172|FLORBETABEN (18F)|FLORBETABEN F-18|FLORBETABEN F18|NEURACEQ|UNII-TLA7312TOI";"Small molecule";"4.0";"358.44";"6";"20";"4.28";"39.72";"4";"1";"0";"12";"N";"0.45";"None";"4.62";"3.74";"3.73";"2";"MOL";"0";"26";"4";"1";"0";"359.1897";"-0.50";"NEUTRAL";"C21H26FNO3";"CNc1ccc(/C=C/c2ccc(OCCOCCOCC[18F])cc2)cc1";"NCWZOASIUQVOFA-FWZJPQCDSA-N"
"CHEMBL3137312";"DASABUVIR";"ABT-333|DASABUVIR|DASABUVIR SODIUM MONOHYDRATE|EXVIERA";"Small molecule";"4.0";"493.59";"8";"18";"4.02";"110.26";"6";"2";"0";"5";"N";"0.44";"9.09";"None";"3.42";"3.42";"4";"MOL";"0";"35";"8";"2";"0";"493.1671";"-0.68";"NEUTRAL";"C26H27N3O5S";"COc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C";"NBRBXGKOEOGLOI-UHFFFAOYSA-N"
"CHEMBL1096896";"UK432097";"UK432097";"Small molecule";"2.0";"777.89";"7";"19";"1.92";"220.78";"13";"7";"3";"14";"N";"0.08";"12.32";"6.45";"2.06";"2.02";"5";"MOL";"0";"57";"17";"7";"3";"777.3711";"-0.80";"NEUTRAL";"C40H47N11O6";"CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCNC(=O)NC4CCN(c5ccccn5)CC4)nc32)[C@H](O)[C@@H]1O";"ZOTHAEBAWXWVID-HXEFRTELSA-N"
"CHEMBL3663929";"NAQUOTINIB";"ASP-8273|ASP8273|NAQUOTINIB";"Small molecule";"3.0";"562.72";"2";"7";"2.26";"120.16";"9";"2";"1";"9";"N";"0.44";"13.69";"8.51";"3.31";"2.11";"2";"MOL";"0";"41";"11";"3";"2";"562.3380";"-1.12";"BASE";"C30H42N8O3";"C=CC(=O)N1CC[C@@H](Oc2nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3)c(C(N)=O)nc2CC)C1";"QKDCLUARMDUUKN-XMMPIXPASA-N"
"CHEMBL270995";"BRIVANIB ALANINATE";"BMS-582664|BMS-582664-02|BRIVANIB ALANINATE|BRIVANIB L-ALANINE ESTER|Brivanib alaninate";"Small molecule";"3.0";"441.46";"301";"313";"3.42";"116.76";"8";"2";"0";"7";"N";"0.42";"None";"7.34";"3.50";"3.23";"4";"MOL";"0";"32";"9";"3";"0";"441.1812";"-0.89";"NEUTRAL";"C22H24FN5O4";"Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)ccc2[nH]1";"LTEJRLHKIYCEOX-OCCSQVGLSA-N"
"CHEMBL869";"NITROFURAZONE";"Actin-N|FURACILIN|FURACINE|Furacin|Furazone|NITROFURAL|NITROFURAZONE|NSC-1602|NSC-2100|Nitrofural|Nitrofurazone";"Small molecule";"4.0";"198.14";"65";"1646";"0.19";"123.76";"5";"2";"0";"3";"N";"0.41";"11.79";"None";"-0.14";"-0.14";"1";"MOL";"0";"14";"8";"3";"0";"198.0389";"-2.33";"NEUTRAL";"C6H6N4O4";"NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1";"IAIWVQXQOWNYOU-FPYGCLRLSA-N"
"CHEMBL1200437";"QUINIDINE GLUCONATE";"DURA-TAB|Duraquin|GLUCONIC ACID QUINIDINE SALT|GLUQUINATE|NSC-757297|QUINACT|QUINALAN|QUINATIME|QUINIDINE GLUCONATE|QUINIDINE MONO-D-GLUCONATE|QUINIDINE MONOGLUCONATE, D-|Quinaglute";"Small molecule";"4.0";"520.58";"4";"6";"3.17";"45.59";"4";"1";"0";"4";"N";"0.88";"13.89";"9.05";"2.51";"0.86";"2";"MOL";"0";"24";"4";"1";"0";"324.1838";"0.83";"BASE";"C26H36N2O9";"C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO";"XHKUDCCTVQUHJQ-LCYSNFERSA-N"
"CHEMBL169901";"DEBRISOQUIN";"DEBRISOQUINE";"Small molecule";"4.0";"175.24";"35";"44";"0.94";"53.11";"1";"2";"0";"0";"Y";"0.46";"None";"12.47";"1.07";"-1.35";"1";"MOL";"0";"13";"3";"3";"0";"175.1109";"-0.75";"BASE";"C10H13N3";"N=C(N)N1CCc2ccccc2C1";"JWPGJSVJDAJRLW-UHFFFAOYSA-N"
"CHEMBL1528134";"BENZYDAMINE HYDROCHLORIDE";"AF-864|BENZIDAMINE HYDROCHLORIDE|BENZYDAMINE HCL|BENZYDAMINE HYDROCHLORIDE|DIFFLAM|DIFFLAM-P|LOZAMINE|NSC-759276|Tantum";"Small molecule";"4.0";"345.87";"10";"29";"3.42";"30.29";"4";"0";"0";"7";"N";"0.63";"None";"9.26";"3.66";"1.81";"3";"MOL";"0";"23";"4";"0";"0";"309.1841";"-1.30";"BASE";"C19H24ClN3O";"CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12.Cl";"HNNIWKQLJSNAEQ-UHFFFAOYSA-N"
"CHEMBL1073";"GLIPIZIDE";"CP-28,720|CP-28720|GLIBENESE|GLIPIZIDE|GLIPIZIDE SLOW RELEASE|GLUCOTROL XL|Glucotrol|K 4024|K-4024|MINODIAB 2.5|MINODIAB 5|NSC-759120";"Small molecule";"4.0";"445.55";"150";"848";"2.08";"130.15";"6";"3";"0";"7";"N";"0.60";"4.32";"0.06";"1.43";"0.49";"2";"MOL";"0";"31";"9";"3";"0";"445.1784";"-1.31";"ACID";"C21H27N5O4S";"Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1";"ZJJXGWJIGJFDTL-UHFFFAOYSA-N"
"CHEMBL3304486";"DIFEMERINE";"DIFEMERINE";"Small molecule";"4.0";"327.42";"";"";"2.81";"49.77";"4";"1";"0";"6";"N";"0.83";"11.05";"8.90";"3.42";"1.91";"2";"MOL";"0";"24";"4";"1";"0";"327.1834";"-0.37";"BASE";"C20H25NO3";"CN(C)CC(C)(C)OC(=O)C(O)(c1ccccc1)c1ccccc1";"WJIZVQNUJVMJAZ-UHFFFAOYSA-N"
"CHEMBL1200893";"PROTOKYLOL HYDROCHLORIDE";"NSC-113490|PROTOKYLOL HCL|PROTOKYLOL HYDROCHLORIDE|Protokylol hydrochloride|Ventaire";"Small molecule";"4.0";"367.83";"1";"1";"2.08";"91.18";"6";"4";"0";"6";"N";"0.61";"9.86";"8.98";"1.48";"0.24";"2";"MOL";"0";"24";"6";"4";"0";"331.1420";"0.39";"BASE";"C18H22ClNO5";"CC(Cc1ccc2c(c1)OCO2)NCC(O)c1ccc(O)c(O)c1.Cl";"LOVXREQUMZKFCM-UHFFFAOYSA-N"
"CHEMBL4297223";"MITAPIVAT SULFATE";"AG-348 HEMISULFATE SESQUIHYDRATE|AG-348 sulfate hydrate|MITAPIVAT SULFATE|PYRUKYND";"Small molecule";"4.0";"1053.25";"";"";"3.20";"82.61";"5";"1";"0";"6";"N";"0.62";"6.79";"7.64";"1.62";"1.70";"3";"MOL";"0";"32";"7";"1";"0";"450.1726";"-1.89";"NEUTRAL";"C48H60N8O13S3";"O.O.O.O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC2CC2)CC1.O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC2CC2)CC1.O=S(=O)(O)O";"DMRIPASJCJRBMV-UHFFFAOYSA-N"
"CHEMBL61006";"PHENYLPROPANOLAMINE";"FANSIA|NOREPHEDRINE|NSC-9920|PHENYLFENESIN|PHENYLPROPANOLAMINE|PROPADRINE|RINEXIN";"Small molecule";"4.0";"151.21";"14";"36";"1.07";"46.25";"2";"2";"0";"2";"Y";"0.66";"13.90";"9.37";"0.89";"-1.05";"1";"MOL";"0";"11";"2";"3";"0";"151.0997";"0.57";"BASE";"C9H13NO";"CC(N)C(O)c1ccccc1";"DLNKOYKMWOXYQA-UHFFFAOYSA-N"
"CHEMBL2107787";"TESETAXEL";"TESETAXEL";"Small molecule";"3.0";"881.99";"";"";"4.56";"201.51";"15";"3";"2";"10";"N";"0.17";"11.75";"7.55";"4.07";"3.69";"2";"MOL";"0";"63";"16";"3";"2";"881.4110";"1.24";"NEUTRAL";"C46H60FN3O13";"CC(=O)O[C@@]12CO[C@@H]1CC[C@@]1(C)[C@@H]3O[C@H](CN(C)C)O[C@@H]3C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ncccc4F)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C";"MODVSQKJJIBWPZ-VLLPJHQWSA-N"
"CHEMBL1200497";"CYCLIZINE LACTATE";"CYCLIZINE LACTATE|Marezine";"Small molecule";"4.0";"356.47";"";"";"3.02";"6.48";"2";"0";"0";"3";"N";"0.84";"None";"8.20";"3.55";"2.68";"2";"MOL";"0";"20";"2";"0";"0";"266.1783";"-0.90";"NEUTRAL";"C21H28N2O3";"CC(O)C(=O)O.CN1CCN(C(c2ccccc2)c2ccccc2)CC1";"JOROEVAWQLGPFQ-UHFFFAOYSA-N"
"CHEMBL3989567";"OXACILLIN SODIUM";"ANHYDROUS OXACILLIN SODIUM|BRISTOPEN|Bactocill|CRYPTOCILLIN|Cryptocillin|MICROPENIN|NSC-527712|NSC-757253|OXACILLIN SODIUM|OXACILLIN SODIUM ANHYDROUS|OXACILLIN SODIUM MONOHYDRATE|OXACILLIN SODIUM SALT MONOHYDRATE|P-12|PENICILLIN P-12|PENSTAPHO|Prostaphlin|SO 16,423|SODIUM OXACILLIN|SQ 16,423|SQ-16423|STAPENOR";"Small molecule";"4.0";"441.44";"";"";"1.90";"112.74";"6";"2";"0";"4";"N";"0.75";"3.75";"None";"1.70";"-1.59";"2";"MOL";"0";"28";"8";"2";"0";"401.1045";"-0.16";"ACID";"C19H20N3NaO6S";"Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].O.[Na+]";"ZVIYWUUZWWBNMB-VICXVTCVSA-M"
"CHEMBL12208";"HYMECROMONE";"4-METHYLUMBELLIFERONE|Cantabiline|HYMECROMONE|LM-94|NSC-19026|NSC-9408";"Small molecule";"2.0";"176.17";"143";"275";"1.81";"50.44";"3";"1";"0";"0";"Y";"0.62";"7.80";"None";"1.78";"1.63";"2";"MOL";"0";"13";"3";"1";"0";"176.0473";"0.43";"NEUTRAL";"C10H8O3";"Cc1cc(=O)oc2cc(O)ccc12";"HSHNITRMYYLLCV-UHFFFAOYSA-N"
"CHEMBL4297662";"TARLOXOTINIB BROMIDE";"TARLOXOTINIB BROMIDE";"Small molecule";"2.0";"681.78";"";"";"4.60";"140.76";"9";"2";"1";"9";"N";"0.12";"12.14";"4.68";"0.14";"0.14";"4";"MOL";"0";"38";"12";"2";"2";"600.0869";"-1.08";"NEUTRAL";"C24H24Br2ClN9O3";"Cn1cnc([N+](=O)[O-])c1C[N+](C)(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(Cl)c(Br)c3)ncnc2cn1.[Br-]";"WAKIMVYUBWMMHJ-FXRZFVDSSA-N"
"CHEMBL3989403";"ZOMEPIRAC SODIUM";"MCN-2783-21-98|NSC-757379|ZOMAXIN|ZOMEPIRAC SODIUM|ZOMEPIRAC SODIUM ANHYDROUS|ZOMEPIRAC SODIUM SALT DIHYDRATE|ZOPIRAC|Zomax";"Small molecule";"4.0";"349.75";"";"";"2.85";"59.30";"3";"1";"0";"4";"N";"0.88";"3.83";"None";"3.33";"0.08";"2";"MOL";"0";"20";"4";"1";"0";"291.0662";"-0.65";"ACID";"C15H17ClNNaO5";"Cc1cc(CC(=O)[O-])n(C)c1C(=O)c1ccc(Cl)cc1.O.O.[Na+]";"ZJXLSCXDGPDZOL-UHFFFAOYSA-M"
"CHEMBL236345";"MGB-BP-3";"J2.725.402K|MGB-BP-3|MGB-BP3";"Small molecule";"2.0";"631.74";"22";"42";"4.65";"122.52";"8";"3";"1";"10";"N";"0.21";"None";"5.97";"3.98";"3.96";"5";"MOL";"0";"47";"11";"3";"2";"631.2907";"-1.13";"NEUTRAL";"C36H37N7O4";"Cn1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4cnc5ccccc5c4)cc3)cn2C)cc1C(=O)NCCN1CCOCC1";"OEKXCVYZBVOWBR-BQYQJAHWSA-N"
"CHEMBL1983268";"ENTRECTINIB";"ENTRECTINIB|NMS-E628|ROZLYTREK|RXDX-101";"Small molecule";"4.0";"560.65";"364";"644";"5.03";"85.52";"6";"3";"2";"7";"N";"0.29";"12.40";"7.78";"5.40";"4.87";"4";"MOL";"0";"41";"8";"3";"2";"560.2711";"-1.35";"NEUTRAL";"C31H34F2N6O2";"CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1";"HAYYBYPASCDWEQ-UHFFFAOYSA-N"
"CHEMBL4297505";"CENERIMOD";"ACT-334441|ACT334441|CENERIMOD";"Small molecule";"2.0";"453.54";"2";"3";"4.07";"110.73";"8";"2";"0";"9";"N";"0.50";"13.62";"0.62";"5.05";"5.05";"3";"MOL";"0";"33";"8";"2";"0";"453.2264";"-0.68";"NEUTRAL";"C25H31N3O5";"CCc1cc(-c2noc(-c3cc(OC)nc(C4CCCC4)c3)n2)cc(C)c1OC[C@@H](O)CO";"KJKKMMMRWISKRF-FQEVSTJZSA-N"
"CHEMBL1201266";"LODOXAMIDE";"LODOXAMIDE";"Small molecule";"4.0";"311.64";"6";"53";"0.26";"156.59";"5";"4";"0";"2";"N";"0.57";"0.56";"None";"0.83";"-6.23";"1";"MOL";"0";"21";"9";"4";"0";"310.9945";"-0.88";"ACID";"C11H6ClN3O6";"N#Cc1cc(NC(=O)C(=O)O)c(Cl)c(NC(=O)C(=O)O)c1";"RVGLGHVJXCETIO-UHFFFAOYSA-N"
"CHEMBL3301672";"ERITORAN TETRASODIUM";"B-1287|B1287|E-5564|E5564|ERITORAN SODIUM|ERITORAN TETRASODIUM|ERITORAN TETRASODIUM SALT";"Small molecule";"3.0";"1401.60";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1312.8430";"None";"None";"C66H122N2Na4O19P2";"CCCCCC/C=C\CCCCCCCCCC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@H](NC(=O)CC(=O)CCCCCCCCCCC)[C@@H](OCCCCCCCCCC)[C@@H]2O)O[C@H](COC)[C@@H](OP(=O)([O-])[O-])[C@@H]1OCC[C@@H](CCCCCCC)OC.[Na+].[Na+].[Na+].[Na+]";"FEMINZOAAWPBPP-RHMAUSBNSA-J"
"CHEMBL1180003";"CETRIMIDE";"CETRIMIDE";"Small molecule";"4.0";"256.50";"";"";"5.39";"0.00";"0";"0";"1";"13";"N";"0.31";"None";"None";"1.80";"1.80";"0";"MOL";"0";"18";"1";"0";"1";"256.2999";"0.51";"None";"C17H38N+";"CCCCCCCCCCCCCC[N+](C)(C)C";"GLFDLEXFOHUASB-UHFFFAOYSA-N"
"CHEMBL2218893";"BEDORADRINE SULFATE";"BEDORADRINE SULFATE|BEDORADRINE SULPHATE|Bedoradrine sulfate|KUR-1246|MN-221";"Small molecule";"2.0";"955.14";"";"";"1.57";"102.26";"6";"4";"0";"9";"N";"0.48";"9.34";"10.07";"0.93";"-0.65";"2";"MOL";"0";"31";"7";"4";"0";"428.2311";"-0.24";"BASE";"C48H66N4O14S";"CN(C)C(=O)COc1ccc2c(c1)C[C@@H](NC[C@H](O)c1ccc(O)c(CCO)c1)CC2.CN(C)C(=O)COc1ccc2c(c1)C[C@@H](NC[C@H](O)c1ccc(O)c(CCO)c1)CC2.O=S(=O)(O)O";"VPCOODFYDJWLHD-YMZXMBPUSA-N"
"CHEMBL65375";"TIPIRACIL HYDROCHLORIDE";"TAS-1-462|TIPIRACIL HYDROCHLORIDE|TPI";"Small molecule";"4.0";"279.13";"6";"46";"0.29";"92.81";"3";"3";"0";"2";"N";"0.70";"7.28";"11.55";"-1.98";"-2.19";"1";"MOL";"0";"16";"6";"3";"0";"242.0571";"-0.66";"BASE";"C9H12Cl2N4O2";"Cl.N=C1CCCN1Cc1[nH]c(=O)[nH]c(=O)c1Cl";"KGHYQYACJRXCAT-UHFFFAOYSA-N"
"CHEMBL3219124";"AZD-1656";"AZD 1656|AZD-1656|AZD1656";"Small molecule";"2.0";"478.51";"8";"23";"2.88";"128.66";"9";"1";"0";"9";"N";"0.49";"13.09";"1.58";"0.80";"0.80";"3";"MOL";"0";"35";"11";"1";"1";"478.1965";"-1.57";"NEUTRAL";"C24H26N6O5";"COC[C@H](C)Oc1cc(Oc2cnc(C(=O)N3CCC3)cn2)cc(C(=O)Nc2cnc(C)cn2)c1";"FJEJHJINOKKDCW-INIZCTEOSA-N"
"CHEMBL1618102";"BUTYLSCOPOLAMINE";"BUTYLSCOPOLAMINE|N-BUTYLSCOPOLAMMONIUM|N-BUTYLSCOPOLAMMONIUM CATION|N-BUTYLSCOPOLAMMONIUM ION";"Small molecule";"4.0";"360.47";"1";"2";"2.23";"59.06";"4";"1";"0";"7";"N";"0.46";"None";"None";"-1.94";"-1.94";"1";"MOL";"0";"26";"5";"1";"0";"360.2169";"1.00";"NEUTRAL";"C21H30NO4+";"CCCC[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12";"YBCNXCRZPWQOBR-WVHCHWADSA-N"
"CHEMBL564";"PROMAZINE";"COMBELEN|NSC-31447|PROMAZINE|Promazine";"Small molecule";"4.0";"284.43";"167";"775";"4.24";"6.48";"3";"0";"0";"4";"N";"0.83";"None";"9.20";"3.93";"2.14";"2";"MOL";"0";"20";"2";"0";"0";"284.1347";"-1.13";"BASE";"C17H20N2S";"CN(C)CCCN1c2ccccc2Sc2ccccc21";"ZGUGWUXLJSTTMA-UHFFFAOYSA-N"
"CHEMBL1834657";"INFIGRATINIB PHOSPHATE";"BGJ-398 phosphate|INFIGRATINIB MONOPHOSPHATE|INFIGRATINIB PHOSPHATE|TRUSELTIQ";"Small molecule";"4.0";"658.48";"100";"193";"5.35";"95.09";"8";"2";"2";"8";"N";"0.38";"9.98";"8.23";"4.78";"3.99";"3";"MOL";"0";"38";"10";"2";"2";"559.1865";"-1.26";"NEUTRAL";"C26H34Cl2N7O7P";"CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1.O=P(O)(O)O";"GUQNHCGYHLSITB-UHFFFAOYSA-N"
"CHEMBL1201121";"HETACILLIN POTASSIUM";"HETACILLIN POTASSIUM|HETACILLIN POTASSIUM SALT|HETACIN-K|NATACILLIN|NSC-757046|POTASSIUM HETACILLIN|VERSATREX|Versapen-K";"Small molecule";"4.0";"427.57";"6";"11";"1.41";"89.95";"5";"2";"0";"3";"N";"0.76";"3.33";"4.79";"0.06";"-1.99";"1";"MOL";"0";"27";"7";"2";"0";"389.1409";"0.47";"ACID";"C19H22KN3O4S";"CC1(C)S[C@@H]2[C@H](N3C(=O)[C@@H](c4ccccc4)NC3(C)C)C(=O)N2[C@H]1C(=O)[O-].[K+]";"QRSPJBLLJXVPDD-XFAPPKAWSA-M"
"CHEMBL360055";"GALLAMINE";"GALLAMINE|Gallamine";"Small molecule";"4.0";"510.83";"31";"58";"5.45";"27.69";"3";"0";"2";"21";"N";"0.21";"None";"None";"-7.72";"-7.72";"1";"MOL";"0";"36";"6";"0";"2";"510.4618";"-0.04";"NEUTRAL";"C30H60N3O3+3";"CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC";"OZLPUNFFCJDMJD-UHFFFAOYSA-N"
"CHEMBL4594413";"JBPOS-0101";"JBPOS-0101|JBPOS0101";"Small molecule";"2.0";"229.66";"";"";"1.86";"72.55";"3";"2";"0";"3";"N";"0.83";"13.25";"None";"1.70";"1.70";"1";"MOL";"0";"15";"4";"3";"0";"229.0506";"0.01";"NEUTRAL";"C10H12ClNO3";"C[C@H](OC(N)=O)[C@@H](O)c1ccccc1Cl";"TZOWVYPYWJLZTK-IMTBSYHQSA-N"
"CHEMBL3989663";"HYDROCORTISONE HEMISUCCINATE";"CORTISOL 21-(HYDROGEN SUCCINATE)|CORTISOL SUCCINATE|HYDROCORTISONE HEMISUCCINATE|HYDROCORTISONE HYDROGEN SUCCINATE|HYDROCORTISONE SUCCINATE|HYDROXYCORTISONE SUCCINATE|NSC-7576|ORISTAR HCSHS";"Small molecule";"4.0";"480.55";"";"";"2.20";"138.20";"7";"3";"0";"6";"N";"0.51";"3.66";"None";"1.54";"-1.78";"0";"MOL";"0";"33";"8";"3";"0";"462.2254";"1.79";"ACID";"C25H36O9";"C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O.O";"AFLWPAGYTPJSEY-CODXZCKSSA-N"
"CHEMBL4297527";"REVAMILAST";"REVAMILAST";"Small molecule";"2.0";"440.19";"2";"2";"4.77";"91.30";"5";"1";"0";"4";"N";"0.36";"12.90";"4.00";"2.52";"2.52";"4";"MOL";"0";"29";"7";"1";"0";"438.9938";"-0.99";"NEUTRAL";"C18H9Cl2F2N3O4";"O=C(Nc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c2oc3ccncc3c12";"IXQHNBONEVULTL-UHFFFAOYSA-N"
"CHEMBL1059";"PREGABALIN";"ALZAIN|AXALID|CI-1008|LECAENT|LYRICA CR|Lyrica|NSC-759256|PD-144723|PREGABALIN|PREGABALIN MYLAN|PREGABALIN SANDOZ|PREGABALIN SANDOZ GMBH|PREGABALIN ZENTIVA|REWISCA|VRONOGABIC|YNP-1807";"Small molecule";"4.0";"159.23";"23";"162";"1.08";"63.32";"2";"2";"0";"5";"N";"0.63";"4.80";"10.23";"-1.35";"-1.34";"0";"MOL";"0";"11";"3";"3";"0";"159.1259";"1.19";"ZWITTERION";"C8H17NO2";"CC(C)C[C@H](CN)CC(=O)O";"AYXYPKUFHZROOJ-ZETCQYMHSA-N"
"CHEMBL1823817";"CE-224535";"CE 224,535|CE 224535|CE-224,535|CE-224535|CE224535";"Small molecule";"2.0";"480.95";"17";"49";"0.87";"135.68";"9";"3";"0";"8";"N";"0.48";"13.02";"None";"1.75";"1.75";"2";"MOL";"0";"33";"10";"3";"0";"480.1776";"-1.20";"NEUTRAL";"C22H29ClN4O6";"COC[C@H](O)Cn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c1=O";"FUCKCIVGBCBZNP-MRXNPFEDSA-N"
"CHEMBL3039528";"ZICRONAPINE";"LU-31-130|Lu 31-130|ZICRONAPINE";"Small molecule";"3.0";"354.93";"6";"15";"4.94";"6.48";"2";"0";"0";"2";"N";"0.75";"None";"8.34";"5.03";"4.05";"2";"MOL";"0";"25";"2";"0";"0";"354.1863";"0.08";"NEUTRAL";"C22H27ClN2";"CN1CCN([C@@H]2C[C@@H](c3ccccc3)c3ccc(Cl)cc32)CC1(C)C";"BYPMJBXPNZMNQD-PZJWPPBQSA-N"
"CHEMBL1097279";"CANGRELOR TETRASODIUM";"AR-C69931MX|CANGRELOR|CANGRELOR TETRASODIUM|CANGRELOR TETRASODIUM SALT|KENGREAL|KENGREXAL";"Small molecule";"4.0";"864.29";"4";"4";"2.85";"255.91";"15";"7";"3";"15";"N";"0.05";"0.79";"4.94";"-0.60";"-5.25";"2";"MOL";"0";"44";"17";"7";"3";"774.9483";"0.06";"ACID";"C17H21Cl2F3N5Na4O12P3S2";"CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-])[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]";"COWWROCHWNGJHQ-OPKBHZIBSA-J"
"CHEMBL1240967";"PF-00610355";"PF - 00610355|PF-00610355|PF-610355";"Small molecule";"2.0";"617.77";"13";"33";"4.64";"147.99";"7";"6";"2";"13";"N";"0.12";"7.85";"9.58";"3.11";"2.83";"4";"MOL";"0";"44";"9";"6";"2";"617.2560";"-0.55";"BASE";"C34H39N3O6S";"CC(C)(Cc1cccc(CC(=O)NCc2cccc(-c3ccc(O)cc3)c2)c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1";"YPHDIMUXXABSSO-YTTGMZPUSA-N"
"CHEMBL3039505";"VERCIRNON SODIUM";"GSK-1605786A|GSK1605786A|VERCIRNON SODIUM";"Small molecule";"3.0";"466.92";"";"";"4.30";"90.18";"4";"1";"0";"5";"N";"0.36";"7.30";"0.50";"3.59";"3.30";"3";"MOL";"0";"30";"6";"1";"0";"444.0911";"-1.69";"NEUTRAL";"C22H20ClN2NaO4S";"CC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1.[Na+]";"RWWYDQSZJIFTES-UHFFFAOYSA-M"
"CHEMBL4649378";"FLUBENTYLOSIN";"4''-(P-FLUOROBENZYL)TYLOSIN A|ABBV-4083|ABBV4083|FLUBENTYLOSIN";"Small molecule";"2.0";"1024.23";"1";"3";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1023.5567";"None";"None";"C53H82FNO17";"CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OCc4ccc(F)cc4)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC";"FVQGMXUKQAXPIP-JLTQGABHSA-N"
"CHEMBL3351077";"CEFSULODIN";"CEFSULODIN|J01DD03";"Small molecule";"4.0";"532.56";"39";"79";"-1.89";"190.88";"8";"3";"1";"8";"N";"0.20";"-1.37";"None";"-5.83";"-7.46";"2";"MOL";"0";"36";"12";"4";"2";"532.0723";"-0.12";"ACID";"C22H20N4O8S2";"NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@@H](c4ccccc4)S(=O)(=O)O)[C@H]3SC2)cc1";"SYLKGLMBLAAGSC-QLVMHMETSA-N"
"CHEMBL1476245";"DEXISOMETHEPTENE";"(R)-ISOMETHEPTENE|DEXISOMETHEPTENE|ISOMETHEPTENE, (R)-|TNX-200";"Small molecule";"2.0";"141.26";"6";"8";"2.34";"12.03";"1";"1";"0";"4";"N";"0.59";"None";"10.67";"2.32";"-0.63";"0";"MOL";"0";"10";"1";"1";"0";"141.1517";"1.66";"BASE";"C9H19N";"CN[C@H](C)CCC=C(C)C";"XVQUOJBERHHONY-SECBINFHSA-N"
"CHEMBL3742465";"MINNELIDE FREE SALT";"";"Small molecule";"2.0";"470.41";"";"";"1.19";"139.88";"8";"2";"0";"5";"N";"0.26";"1.46";"None";"1.27";"-2.03";"0";"MOL";"0";"32";"10";"2";"0";"470.1342";"2.93";"ACID";"C21H27O10P";"CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2OCOP(=O)(O)O";"QROUIGQWVUTWFM-RWBWCDHPSA-N"
"CHEMBL1234354";"PF-04691502";"PF-04691502|PF-4691502";"Small molecule";"2.0";"425.49";"301";"349";"2.25";"125.38";"9";"2";"0";"6";"N";"0.62";"None";"3.70";"1.37";"1.37";"3";"MOL";"0";"31";"9";"3";"0";"425.2063";"-0.70";"NEUTRAL";"C22H27N5O4";"COc1ccc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@H](OCCO)CC3)c2=O)cn1";"XDLYKKIQACFMJG-WKILWMFISA-N"
"CHEMBL4650349";"CHIGLITAZAR";"CARFLOGLITAZAR, (S)-|CHIGLITAZAR|CS 038|CS-038";"Small molecule";"3.0";"572.64";"";"";"7.35";"80.56";"5";"2";"2";"11";"N";"0.16";"3.57";"None";"8.39";"5.03";"6";"MOL";"0";"43";"6";"2";"2";"572.2111";"-0.80";"ACID";"C36H29FN2O4";"O=C(c1ccc(F)cc1)c1ccccc1N[C@@H](Cc1ccc(OCCn2c3ccccc3c3ccccc32)cc1)C(=O)O";"QNLWMPLUWMWDMQ-YTTGMZPUSA-N"
"CHEMBL3989923";"PITAVASTATIN MAGNESIUM";"PITAVASTATIN MAGNESIUM|ZYPITAMAG";"Small molecule";"4.0";"865.22";"";"";"4.52";"90.65";"4";"3";"0";"8";"N";"0.50";"4.13";"4.86";"2.92";"0.89";"3";"MOL";"0";"31";"5";"3";"0";"421.1689";"0.25";"ACID";"C50H46F2MgN2O8";"O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.[Mg+2]";"MPAZKXHCZWDZDY-FFNUKLMVSA-L"
"CHEMBL2105664";"TECARFARIN";"ATI-5923|TECARFARIN";"Small molecule";"3.0";"460.33";"";"";"5.13";"76.74";"5";"1";"1";"4";"N";"0.33";"5.13";"None";"5.26";"3.09";"3";"MOL";"0";"32";"5";"1";"1";"460.0745";"0.07";"ACID";"C21H14F6O5";"CC(OC(=O)c1ccc(Cc2c(O)c3ccccc3oc2=O)cc1)(C(F)(F)F)C(F)(F)F";"QFLNTQDOVCLQKW-UHFFFAOYSA-N"
"CHEMBL2105704";"LENVATINIB MESYLATE";"E-7080 MESYLATE|E7080|E7080 MESYLATE|LENVATINIB MESILATE|LENVATINIB MESYLATE|LENVATINIB METHANESULFONATE|LENVIMA";"Small molecule";"4.0";"522.97";"3";"20";"4.07";"115.57";"5";"3";"0";"6";"N";"0.55";"12.37";"5.40";"2.52";"2.52";"3";"MOL";"0";"30";"8";"4";"0";"426.1095";"-1.35";"NEUTRAL";"C22H23ClN4O7S";"COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O.CS(=O)(=O)O";"HWLFIUUAYLEFCT-UHFFFAOYSA-N"
"CHEMBL1168";"RAMIPRIL";"Altace|C09AA05|CARDACE|CORPRIL|DELIX|ECATOR|HOE 498|HOE-498|HOPACE|LOPACE|NSC-758933|PRAMACE|RAMACE|RAMIPRES|RAMIPRIL|RANACE|TRIATEC|TRITACE|UNIPRIL|VESDIL";"Small molecule";"4.0";"416.52";"132";"686";"2.38";"95.94";"5";"2";"0";"9";"N";"0.60";"3.75";"5.20";"1.47";"-0.18";"1";"MOL";"0";"30";"7";"2";"0";"416.2311";"0.12";"ACID";"C23H32N2O5";"CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21";"HDACQVRGBOVJII-JBDAPHQKSA-N"
"CHEMBL3545340";"R-343";"R-343|R-940343|R940343";"Small molecule";"2.0";"662.58";"";"";"3.15";"126.50";"8";"4";"0";"7";"N";"0.41";"9.94";"1.92";"3.02";"3.02";"3";"MOL";"0";"34";"10";"4";"0";"474.1263";"-1.38";"NEUTRAL";"C32H25F3N6O7";"CNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)NC(=O)C(F)(F)O4)n2)c1.O=C(O)c1ccc2ccccc2c1O";"ILIHENOWEIBEQV-UHFFFAOYSA-N"
"CHEMBL1337";"NITISINONE";"NITISINONE|NITYR|Orfadin|SC-0735";"Small molecule";"4.0";"329.23";"11";"37";"2.73";"94.35";"5";"0";"0";"3";"N";"0.37";"7.38";"None";"3.13";"2.82";"1";"MOL";"0";"23";"6";"0";"0";"329.0511";"-1.05";"NEUTRAL";"C14H10F3NO5";"O=C1CCCC(=O)C1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]";"OUBCNLGXQFSTLU-UHFFFAOYSA-N"
"CHEMBL520733";"SEMAGACESTAT";"LY-450139|LY450139|SEMAGACESTAT";"Small molecule";"3.0";"361.44";"15";"63";"0.38";"98.74";"4";"3";"0";"5";"N";"0.71";"11.91";"None";"0.39";"0.39";"1";"MOL";"0";"26";"7";"3";"0";"361.2002";"-0.24";"NEUTRAL";"C19H27N3O4";"CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21";"PKXWXXPNHIWQHW-RCBQFDQVSA-N"
"CHEMBL46469";"ANTHRALIN";"ALPHODITH|ANTHRADERM|ANTHRALIN|ANTRADERM|Anthra-Derm|BATIDROL|BATRIDOL|CHRYSODERMOL|CIGNOLIN|CIGTHRANOL|DEROBIN|DITHRANOL|DITHROCREAM|DITHROCREAM FTE|DITHROCREAM HP|DrithoCreme|Drithoscalp|Lasan|MICANOL|NSC-43970|NSC-629313|PSODADRATE|PSORADRATE|PSORIACID-STIFT|PSORIACIDE|PSORIN|PSORIN FTE|STIE-LASAN";"Small molecule";"4.0";"226.23";"102";"240";"2.23";"57.53";"3";"2";"0";"0";"Y";"0.62";"8.47";"None";"4.24";"4.21";"2";"MOL";"0";"17";"3";"2";"0";"226.0630";"0.83";"NEUTRAL";"C14H10O3";"O=C1c2c(O)cccc2Cc2cccc(O)c21";"NUZWLKWWNNJHPT-UHFFFAOYSA-N"
"CHEMBL1373254";"CYCLOPENTHIAZIDE";"CYCLOPENTHIAZIDE|NAVIDREX|NSC-107679|SU-8341";"Small molecule";"4.0";"379.89";"15";"38";"1.60";"118.36";"5";"3";"0";"3";"N";"0.74";"9.07";"None";"1.45";"1.44";"1";"MOL";"0";"23";"7";"4";"0";"379.0427";"-1.04";"NEUTRAL";"C13H18ClN3O4S2";"NS(=O)(=O)c1cc2c(cc1Cl)NC(CC1CCCC1)NS2(=O)=O";"BKYKPTRYDKTTJY-UHFFFAOYSA-N"
"CHEMBL799";"CILOSTAZOL";"CILOSTAZOL|NSC-758936|OPC-13013|OPC-21|Pletal";"Small molecule";"4.0";"369.47";"150";"610";"3.46";"81.93";"6";"1";"0";"7";"N";"0.76";"None";"None";"3.31";"3.31";"2";"MOL";"0";"27";"7";"1";"0";"369.2165";"-1.52";"NEUTRAL";"C20H27N5O2";"O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1";"RRGUKTPIGVIEKM-UHFFFAOYSA-N"
"CHEMBL1200346";"GADODIAMIDE";"GADODIAMIDE|GADODIAMIDE ANHYDROUS|GDDTPA-BMA|Omniscan|S-041";"Small molecule";"4.0";"573.66";"3";"19";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"574.1022";"None";"None";"C16H26GdN5O8";"";""
"CHEMBL5095374";"UMESOLERBART";"REGN-5714|REGN5714|UMESOLERBART";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4298042";"MEDIUM-CHAIN TRIGLYCERIDES";"MEDIUM-CHAIN TRIGLYCERIDES|MIGLYOL 812 N";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2105637";"DELAFLOXACIN";"ABT-492|DELAFLOXACIN|RX-3341|WQ-3034";"Small molecule";"4.0";"440.77";"15";"24";"1.92";"121.68";"7";"3";"0";"3";"N";"0.57";"5.43";"None";"2.56";"0.59";"3";"MOL";"0";"30";"8";"4";"0";"440.0499";"-0.44";"ACID";"C18H12ClF3N4O4";"Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F";"DYDCPNMLZGFQTM-UHFFFAOYSA-N"
"CHEMBL4297855";"TECHNETIUM TC-99M TROFOLASTAT CHLORIDE";"99MTC-MIP-1404|F-1311|MIP TC-1404|MIP-99MTC-1404|TECHNETIUM (99MTC) TROFOLASTAT CHLORIDE|TECHNETIUM TC 99M TROFOLASTAT CHLORIDE|TECHNETIUM TC-99M TROFOLASTAT CHLORIDE";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4594619";"TECHNETIUM SESTAMIBI";"";"Small molecule";"4.0";"789.06";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"787.5014";"None";"None";"C36H78N6O6Tc+6";"";""
"CHEMBL5095048";"AMPHETAMINE ASPARTATE/DEXTROAMPHETAMINE SULFATE";"AMPHETAMINE ASPARTATE/DEXTROAMPHETAMINE SULFATE";"Small molecule";"4.0";"636.81";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"405.3144";"None";"None";"C31H48N4O8S";"CC(N)Cc1ccccc1.C[C@H](N)Cc1ccccc1.C[C@H](N)Cc1ccccc1.NC(CC(=O)O)C(=O)O.O=S(=O)(O)O";"YIAYMVFAILDILU-VSODYHHCSA-N"
"CHEMBL5095505";"AMPHETAMINE/DEXTROAMPHETAMINE";"";"Small molecule";"4.0";"405.63";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"405.3144";"None";"None";"C27H39N3";"CC(N)Cc1ccccc1.C[C@H](N)Cc1ccccc1.C[C@H](N)Cc1ccccc1";"DUKHFSGXIHAISL-QXGOIDDHSA-N"
"CHEMBL4594730";"VIPIVOTIDE TETRAXETAN LUTETIUM";"";"Small molecule";"4.0";"1214.10";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"1213.4192";"None";"None";"C49H68LuN9O16";"";""
"CHEMBL2110564";"TECHNETIUM LIDOFENIN";"";"Small molecule";"4.0";"392.31";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"391.0279";"None";"None";"C14H18N2O5Tc";"";""
"CHEMBL521686";"OLAPARIB";"AZ-2281|AZ2281|AZD-2281|AZD2281|KEYLYNK-010 COMPONENT OLAPARIB|KU-0059436|KU-59436|LYNPARZA|NSC-747856|OLAPARIB|OLAPARIB COMPONENT OF KEYLYNK-010";"Small molecule";"4.0";"434.47";"624";"1298";"2.35";"86.37";"4";"1";"0";"4";"N";"0.68";"9.96";"None";"1.96";"1.96";"3";"MOL";"0";"32";"7";"1";"0";"434.1754";"-1.61";"NEUTRAL";"C24H23FN4O3";"O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1";"FDLYAMZZIXQODN-UHFFFAOYSA-N"
"CHEMBL2110553";"GALLIUM CITRATE";"CITRIC ACID, GALLIUM SALT (1:1)|GALLIUM CITRATE|NSC-15011";"Small molecule";"4.0";"258.82";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"257.9291";"None";"None";"C6H5GaO7";"";""
"CHEMBL4297202";"BIXALOMER";"AMG-223|ASP-1585|ASP1585|BIXALOMER|ILY-101|ILY101|KIKLIN";"Small molecule";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2105667";"ORVEPITANT";"GW-823296|GW-823296X|GW823296|GW823296X|ORVEPITANT|orvepitant";"Small molecule";"2.0";"628.63";"11";"42";"6.80";"47.10";"3";"0";"2";"4";"N";"0.35";"None";"7.70";"5.26";"4.78";"2";"MOL";"0";"44";"6";"0";"2";"628.2648";"-0.83";"NEUTRAL";"C31H35F7N4O2";"Cc1cc(F)ccc1[C@H]1C[C@@H](N2CCN3C(=O)CC[C@H]3C2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1";"XWNBGDJPEXZSQM-VZOBGQTKSA-N"
"CHEMBL2103854";"OMADACYCLINE TOSYLATE";"NUZYRA|OMADACYCLINE TOSILATE|OMADACYCLINE TOSYLATE|PTK 0796|PTK-0796";"Small molecule";"4.0";"728.87";"1";"4";"1.32";"176.66";"10";"6";"2";"6";"N";"0.28";"2.85";"10.49";"-2.18";"-2.25";"1";"MOL";"0";"40";"11";"7";"3";"556.2897";"0.90";"ZWITTERION";"C36H48N4O10S";"CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O.Cc1ccc(S(=O)(=O)O)cc1";"SETFNHZTVGTBHC-XGLFQKEBSA-N"
"CHEMBL2105708";"PONATINIB HYDROCHLORIDE";"AP-24534 HCL|AP24534 HCL|ICLUSIG|PONATINIB HYDROCHLORIDE";"Small molecule";"4.0";"569.03";"";"";"4.46";"65.77";"6";"1";"1";"4";"N";"0.39";"None";"7.62";"4.97";"4.54";"4";"MOL";"0";"39";"7";"1";"1";"532.2198";"-1.80";"NEUTRAL";"C29H28ClF3N6O";"Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cl";"BWTNNZPNKQIADY-UHFFFAOYSA-N"
"CHEMBL4297316";"PD-0299685";"PD 0299685|PD-0299685";"Small molecule";"2.0";"187.28";"";"";"1.86";"63.32";"2";"2";"0";"7";"N";"0.64";"4.87";"10.23";"-0.46";"-0.46";"0";"MOL";"0";"13";"3";"3";"0";"187.1572";"1.53";"ZWITTERION";"C10H21NO2";"CCC[C@@H](C)C[C@H](CN)CC(=O)O";"KKXFMWXZXDUYBF-BDAKNGLRSA-N"
"CHEMBL4650358";"ISUZINAXIB HYDROCHLORIDE";"APX 115|APX-115|APX115|EWHA-18278|ISUZINAXIB HYDROCHLORIDE";"Small molecule";"2.0";"315.80";"";"";"3.59";"50.94";"4";"1";"0";"4";"N";"0.79";"5.36";"1.51";"4.66";"3.14";"3";"MOL";"0";"21";"4";"1";"0";"279.1372";"-1.27";"ACID";"C17H18ClN3O";"CCCc1c(-c2ccccc2)nn(-c2ccccn2)c1O.Cl";"GMFJXGGAGPCRBM-UHFFFAOYSA-N"
"CHEMBL4069704";"RODATRISTAT ETHYL";"KAR-5585|KAR5585|RODATRISTAT ETHYL";"Small molecule";"2.0";"590.05";"3";"20";"5.57";"102.60";"8";"2";"2";"7";"N";"0.34";"None";"7.85";"6.23";"5.47";"3";"MOL";"0";"41";"8";"3";"2";"589.2068";"-0.80";"NEUTRAL";"C29H31ClF3N5O3";"CCOC(=O)[C@@H]1CC2(CCN(c3cc(O[C@H](c4ccc(Cl)cc4-c4ccccc4)C(F)(F)F)nc(N)n3)CC2)CN1";"TZSZZENYCISATO-WIOPSUGQSA-N"
"CHEMBL2048484";"CANAGLIFLOZIN";"CANAGLIFLOZIN|JNJ-24831754-ZAE|JNJ-28431754|JNJ-28431754-AAA|TA-7284";"Small molecule";"4.0";"444.52";"8";"27";"2.97";"90.15";"6";"4";"0";"5";"N";"0.49";"12.57";"None";"3.52";"3.52";"3";"MOL";"0";"31";"5";"4";"0";"444.1407";"0.27";"NEUTRAL";"C24H25FO5S";"Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1";"XTNGUQKDFGDXSJ-ZXGKGEBGSA-N"
"CHEMBL3545110";"RIBOCICLIB";"LEE-011|LEE-011A|LEE011|LEE011A|NVP-LEE011|RIBOCICLIB|Ribociclib";"Small molecule";"4.0";"434.55";"335";"515";"2.80";"91.21";"8";"2";"0";"5";"N";"0.64";"11.57";"8.86";"2.38";"0.91";"3";"MOL";"0";"32";"9";"2";"0";"434.2543";"-1.43";"BASE";"C23H30N8O";"CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1";"RHXHGRAEPCAFML-UHFFFAOYSA-N"
"CHEMBL3545107";"GRC-6211";"GRC-6211|GRC6211";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2110734";"SEPANTRONIUM";"SEPANTRONIUM CATION|SEPANTRONIUM ION";"Small molecule";"2.0";"363.40";"4";"19";"1.34";"77.96";"6";"0";"0";"5";"N";"0.50";"None";"0.58";"-3.72";"-3.72";"3";"MOL";"0";"27";"7";"0";"0";"363.1452";"-0.55";"NEUTRAL";"C20H19N4O3+";"COCC[n+]1c2c(n(Cc3cnccn3)c1C)C(=O)c1ccccc1C2=O";"OTSOOHRUMBRSHZ-UHFFFAOYSA-N"
"CHEMBL2204263";"JNJ-41443532";"JNJ-41443532";"Small molecule";"2.0";"482.53";"19";"37";"2.52";"94.56";"6";"3";"0";"6";"N";"0.59";"12.93";"6.70";"1.58";"1.50";"2";"MOL";"0";"33";"7";"3";"0";"482.1599";"-1.17";"NEUTRAL";"C22H25F3N4O3S";"O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@@](O)(c3cncs3)CC2)C1";"CFKBNYUHQSQBSX-CYWCHRQTSA-N"
"CHEMBL593430";"ATAGABALIN";"ATAGABALIN|Atagabalin|PD 0200390|PD-0200,390|PD-0200390|PD0200390";"Small molecule";"2.0";"185.27";"4";"13";"1.47";"63.32";"2";"2";"0";"3";"N";"0.70";"4.68";"9.91";"-1.14";"-1.14";"0";"MOL";"0";"13";"3";"3";"0";"185.1416";"0.95";"ZWITTERION";"C10H19NO2";"C[C@H]1CC(CN)(CC(=O)O)C[C@@H]1C";"IUVMAUQEZFTTFB-YUMQZZPRSA-N"
"CHEMBL1626";"CLEMASTINE";"CLEMASTIN|CLEMASTINE|Clemastine|HS-592|NSC-756685";"Small molecule";"4.0";"343.90";"137";"904";"5.10";"12.47";"2";"0";"1";"6";"N";"0.72";"None";"9.55";"4.92";"2.79";"2";"MOL";"0";"24";"2";"0";"1";"343.1703";"-0.40";"BASE";"C21H26ClNO";"CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1";"YNNUSGIPVFPVBX-NHCUHLMSSA-N"
"CHEMBL3545064";"TALABOSTAT MESYLATE";"PT-100|TALABOSTAT MESILATE|TALABOSTAT MESYLATE";"Small molecule";"2.0";"310.18";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"214.1489";"None";"None";"C10H23BN2O6S";"CC(C)[C@H](N)C(=O)N1CCC[C@H]1B(O)O.CS(=O)(=O)O";"OXYYOEIGQRXGPI-WSZWBAFRSA-N"
"CHEMBL3137328";"ORILOTIMOD POTASSIUM";"APO-805K1|Apo805K1|ORILOTIMOD POTASSIUM";"Small molecule";"2.0";"371.43";"";"";"0.47";"145.51";"4";"5";"0";"8";"N";"0.47";"1.98";"9.31";"-2.04";"-5.12";"2";"MOL";"0";"24";"8";"6";"1";"333.1325";"0.28";"ZWITTERION";"C16H18KN3O5";"N[C@H](CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-])C(=O)[O-].[H+].[K+]";"JBUWHGCMOSDECA-LOCPCMAASA-M"
"CHEMBL891";"CLOXACILLIN";"CLOXACILLIN|Cloxacillin|Cloxapen|ORBENIN|Tegopen";"Small molecule";"4.0";"435.89";"157";"1122";"2.55";"112.74";"6";"2";"0";"4";"N";"0.71";"3.75";"None";"2.30";"-0.98";"2";"MOL";"0";"29";"8";"2";"0";"435.0656";"-0.33";"ACID";"C19H18ClN3O5S";"Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O";"LQOLIRLGBULYKD-JKIFEVAISA-N"
"CHEMBL1601";"CEFONICID";"CEFONICID|Cefonicid|MONOCEF";"Small molecule";"4.0";"542.58";"12";"46";"-0.92";"204.91";"12";"4";"2";"9";"N";"0.17";"-1.32";"None";"-2.52";"-6.86";"2";"MOL";"0";"35";"14";"4";"2";"542.0348";"-0.90";"ACID";"C18H18N6O8S3";"O=C(O)C1=C(CSc2nnnn2CS(=O)(=O)O)CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12";"DYAIAHUQIPBDIP-AXAPSJFSSA-N"
"CHEMBL1079175";"MK-2206";"MK-2206|MK2206";"Small molecule";"2.0";"407.48";"829";"886";"4.24";"89.07";"5";"2";"0";"3";"N";"0.47";"9.93";"9.31";"3.93";"2.38";"5";"MOL";"0";"31";"6";"3";"0";"407.1746";"-0.49";"BASE";"C25H21N5O";"NC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1";"ULDXWLCXEDXJGE-UHFFFAOYSA-N"
"CHEMBL104186";"BO-653";"BO-653";"Small molecule";"2.0";"388.64";"6";"12";"7.82";"29.46";"2";"1";"1";"8";"N";"0.46";"11.21";"None";"9.05";"9.05";"1";"MOL";"0";"28";"2";"1";"1";"388.3341";"0.70";"NEUTRAL";"C26H44O2";"CCCCCC1(CCCCC)Cc2c(cc(C(C)(C)C)c(O)c2C(C)(C)C)O1";"AGURKSYKTJQPNA-UHFFFAOYSA-N"
"CHEMBL1615993";"FOSLINANIB";"CVM-1118|CVM-1118 FREE ACID|FOSLINANIB|TRX 818|TRX-818|TRX-818 FREE ACID";"Small molecule";"2.0";"365.25";"";"";"2.81";"108.85";"4";"3";"0";"4";"N";"0.61";"1.59";"0.30";"2.28";"-0.99";"3";"MOL";"0";"25";"7";"3";"0";"365.0465";"0.08";"ACID";"C16H13FNO6P";"COc1ccc2[nH]c(-c3cccc(F)c3)cc(=O)c2c1OP(=O)(O)O";"ZDWFMAHQGDEALT-UHFFFAOYSA-N"
"CHEMBL5095045";"FLORZOLOTAU (18F)";"(18F) MNI-958|APN-1607 F-18|F-18 PMPBB3|FLORZOLOTAU (18F)|FLORZOLOTAU F-18|MNI-958 F-18|PMPBB3 F-18";"Small molecule";"2.0";"384.47";"";"";"4.17";"67.27";"6";"2";"0";"8";"N";"0.57";"13.35";"6.33";"3.47";"3.43";"3";"MOL";"0";"27";"5";"2";"0";"385.1260";"-1.12";"NEUTRAL";"C20H20FN3O2S";"CNc1ccc(/C=C/C=C/c2nc3ccc(OCC(O)C[18F])cc3s2)cn1";"XXNYLYXTRMQXJS-CDLXMPELSA-N"
"CHEMBL1201652";"PROTEIN HYDROLYSATE";"Aminosol|Hyprotigen|PROTEIN HYDROLYSATE";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL166863";"POLMACOXIB";"CG-100649|CG100649|POLMACOXIB";"Small molecule";"3.0";"361.39";"5";"15";"2.72";"86.46";"4";"1";"0";"3";"N";"0.91";"10.09";"None";"2.94";"2.94";"2";"MOL";"0";"25";"5";"2";"0";"361.0784";"-0.41";"NEUTRAL";"C18H16FNO4S";"CC1(C)OC(c2ccc(S(N)(=O)=O)cc2)=C(c2cccc(F)c2)C1=O";"IJWPAFMIFNSIGD-UHFFFAOYSA-N"
"CHEMBL2105689";"LULICONAZOLE";"LULICON|LULICONAZOLE|LUZU|NND-502|PR-2699";"Small molecule";"4.0";"354.29";"5";"18";"5.06";"41.61";"5";"0";"1";"2";"N";"0.71";"None";"5.89";"4.07";"4.06";"2";"MOL";"0";"21";"3";"0";"1";"352.9615";"-1.04";"NEUTRAL";"C14H9Cl2N3S2";"N#C/C(=C1/SC[C@@H](c2ccc(Cl)cc2Cl)S1)n1ccnc1";"YTAOBBFIOAEMLL-REQDGWNSSA-N"
"CHEMBL2106076";"CEFPIROME SULFATE";"CEFPIROME SULFATE|CEFPIROME SULFATE (1:1)|CEFPIROME SULPHATE|Cefrom|HR 810 SULFATE";"Small molecule";"4.0";"612.67";"1";"1";"-1.04";"153.92";"10";"2";"1";"7";"N";"0.21";"2.67";"3.54";"-4.02";"-3.65";"2";"MOL";"0";"35";"11";"3";"2";"514.1093";"-0.19";"ACID";"C22H24N6O9S3";"CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(N)n1.O=S(=O)(O)O";"RKTNPKZEPLCLSF-QHBKFCFHSA-N"
"CHEMBL3581693";"BRILANESTRANT";"ARN-810|BRILANESTRANT|GDC-0810|RG-6046|RG6046";"Small molecule";"2.0";"446.91";"32";"138";"6.82";"65.98";"2";"2";"1";"6";"N";"0.25";"3.68";"1.63";"6.72";"3.41";"4";"MOL";"0";"32";"4";"2";"1";"446.1197";"-0.85";"ACID";"C26H20ClFN2O2";"CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl";"BURHGPHDEVGCEZ-KJGLQBJMSA-N"
"CHEMBL4585668";"BELZUTIFAN";"BELZUTIFAN|MK-6482|MK6482|PT 2977|PT-2977|PT2977|WELIREG";"Small molecule";"4.0";"383.35";"133";"213";"3.29";"87.39";"5";"1";"0";"3";"N";"0.88";"12.53";"None";"1.88";"1.88";"2";"MOL";"0";"26";"5";"1";"0";"383.0439";"-0.89";"NEUTRAL";"C17H12F3NO4S";"CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)[C@H](F)[C@@H]2F";"LOMMPXLFBTZENJ-ZACQAIPSSA-N"
"CHEMBL200177";"MK-0777";"MK-0777|MK0777|TPA-023|TPA023";"Small molecule";"2.0";"395.44";"10";"37";"3.42";"83.02";"8";"0";"0";"5";"N";"0.51";"None";"1.26";"3.74";"3.74";"4";"MOL";"0";"29";"8";"0";"0";"395.1870";"-2.04";"NEUTRAL";"C20H22FN7O";"CCn1ncnc1COc1nn2c(-c3ccccc3F)nnc2cc1C(C)(C)C";"QKIWQBLNTSQOLY-UHFFFAOYSA-N"
"CHEMBL1037";"GUANADREL";"GUANADREL|Guanadrel|Hylorel";"Small molecule";"4.0";"213.28";"4";"21";"0.55";"80.36";"3";"3";"0";"2";"N";"0.46";"None";"12.02";"0.68";"-1.74";"0";"MOL";"0";"15";"5";"4";"0";"213.1477";"0.39";"BASE";"C10H19N3O2";"N=C(N)NCC1COC2(CCCCC2)O1";"HPBNRIOWIXYZFK-UHFFFAOYSA-N"
"CHEMBL4802218";"HEXASODIUM PHYTATE";"HEXASODIUM FYTATE|HEXASODIUM PHYTATE|SNF-472|SNF472";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545150";"AZM-475271";"AZM 475271|AZM-475271|M-475271";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1921976";"ORTERONEL";"ORTERONEL|TAK-700";"Small molecule";"3.0";"307.35";"17";"47";"2.04";"67.15";"4";"2";"0";"2";"N";"0.76";"12.83";"5.95";"0.75";"0.74";"3";"MOL";"0";"23";"5";"2";"0";"307.1321";"-0.23";"NEUTRAL";"C18H17N3O2";"CNC(=O)c1ccc2cc([C@@]3(O)CCn4cncc43)ccc2c1";"OZPFIJIOIVJZMN-SFHVURJKSA-N"
"CHEMBL1615350";"CLOMACRAN";"CLOMACRAN|SKF-14336-D";"Small molecule";"4.0";"300.83";"4";"9";"4.87";"15.27";"2";"1";"0";"4";"N";"0.87";"None";"9.79";"4.58";"2.23";"2";"MOL";"0";"21";"2";"1";"0";"300.1393";"-0.59";"BASE";"C18H21ClN2";"CN(C)CCCC1c2ccccc2Nc2ccc(Cl)cc21";"JFRLWWDJCFYFSU-UHFFFAOYSA-N"
"CHEMBL1201227";"CYCRIMINE";"CYCRIMINE|Cycrimine";"Small molecule";"4.0";"287.45";"1";"4";"3.94";"23.47";"2";"1";"0";"5";"N";"0.89";"13.84";"9.32";"3.79";"1.87";"1";"MOL";"0";"21";"2";"1";"0";"287.2249";"-0.45";"BASE";"C19H29NO";"OC(CCN1CCCCC1)(c1ccccc1)C1CCCC1";"SWRUZBWLEWHWRI-UHFFFAOYSA-N"
"CHEMBL1201548";"TYLOXAPOL";"ALEVAIRE|NSC-90255|Superinone|TACHOLIQUINE|TYLOXAPOL";"Unknown";"4.0";"";"1";"3";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL334830";"RANIRESTAT";"AS-3201|RANIRESTAT";"Small molecule";"3.0";"420.19";"5";"7";"1.31";"88.48";"5";"1";"0";"2";"N";"0.59";"9.22";"None";"1.79";"1.78";"2";"MOL";"0";"26";"7";"1";"0";"418.9917";"-0.81";"NEUTRAL";"C17H11BrFN3O4";"O=C1C[C@@]2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1cccn12";"QCVNMNYRNIMDKV-QGZVFWFLSA-N"
"CHEMBL3039521";"VINTAFOLIDE";"EC-145|EC145|VINTAFOLIDE";"Small molecule";"3.0";"1917.07";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1915.7294";"None";"None";"C86H109N21O26S2";"CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NNC(=O)OCCSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](NC(=O)c5ccc(NCc6cnc7[nH]c(N)nc(=O)c7n6)cc5)C(=O)O)C(=O)O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1";"KUZYSQSABONDME-QRLOMCMNSA-N"
"CHEMBL3707269";"UPADACITINIB TARTRATE";"ABT-494|UPADACITINIB TARTRATE";"Small molecule";"2.0";"602.52";"";"";"2.91";"78.32";"4";"2";"0";"3";"N";"0.73";"13.99";"4.11";"0.85";"0.85";"3";"MOL";"0";"27";"7";"2";"0";"380.1572";"-1.10";"NEUTRAL";"C21H33F3N6O11";"CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12.O.O.O.O.O=C(O)C(O)C(O)C(=O)O";"LATZVDXOTDYECD-UFTFXDLESA-N"
"CHEMBL550";"PILOCARPINE";"OCUCARPINE|OCUSERT PILO-20|OCUSERT PILO-40|Ocusert Pilo|PILOCARPINE|PILOCARPINUM|PILOCARPOL|PILOKARPIN|SPERSACARPINE|SYNCARPINE";"Small molecule";"4.0";"208.26";"29";"160";"1.16";"44.12";"4";"0";"0";"3";"N";"0.70";"None";"6.37";"0.95";"0.92";"1";"MOL";"0";"15";"4";"0";"0";"208.1212";"1.25";"NEUTRAL";"C11H16N2O2";"CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C";"QCHFTSOMWOSFHM-WPRPVWTQSA-N"
"CHEMBL1135";"DIMETHYLAMINOETHANOL";"DIMETHYLAMINOETHANOL|DMAE|N,N-Dimethylaminoethanol (Dmae)";"Small molecule";"2.0";"89.14";"8";"10";"-0.46";"23.47";"2";"1";"0";"2";"Y";"0.49";"None";"9.03";"-0.50";"-2.13";"0";"MOL";"0";"6";"2";"1";"0";"89.0841";"-0.68";"BASE";"C4H11NO";"CN(C)CCO";"UEEJHVSXFDXPFK-UHFFFAOYSA-N"
"CHEMBL1200485";"SORAFENIB TOSYLATE";"BAY 54-9085|BAY-54-9085|Nexavar|SORAFENIB TOSILATE|SORAFENIB TOSYLATE";"Small molecule";"4.0";"637.04";"49";"112";"5.55";"92.35";"4";"3";"1";"5";"N";"0.46";"11.55";"3.03";"4.34";"4.34";"3";"MOL";"0";"32";"7";"3";"1";"464.0863";"-1.46";"NEUTRAL";"C28H24ClF3N4O6S";"CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.Cc1ccc(S(=O)(=O)O)cc1";"IVDHYUQIDRJSTI-UHFFFAOYSA-N"
"CHEMBL465";"DRONABINOL";".DELTA.-9-TETRAHYDROCANNABINOL|.DELTA.1-THC|.DELTA.9-TETRAHYDROCANNABINOL|.DELTA.9-THC|ABBOTT 40566|ABBOTT-40566|DELTA-9-TETRAHYDROCANNABINOL|DELTA-9-THC|DRONABINOL|J882F|Marinol|NSC-134454|QCD 84924|QCD-84924|SP 104|SP-104|SYNDROS|TETRAHYDROCANNABINOL|TETRAHYDROCANNABINOLS (-)-TRANS-.DELTA.9-FORM";"Small molecule";"4.0";"314.47";"50";"404";"5.74";"29.46";"2";"1";"1";"4";"N";"0.57";"9.34";"None";"5.94";"5.94";"1";"MOL";"0";"23";"2";"1";"1";"314.2246";"2.31";"NEUTRAL";"C21H30O2";"CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21";"CYQFCXCEBYINGO-IAGOWNOFSA-N"
"CHEMBL1760";"TERBUTALINE";"ASTHMASIAN|Brethaire|Brethine|Bricanyl|TERBUTALIN|TERBUTALINE|Terbutaline";"Small molecule";"4.0";"225.29";"146";"643";"1.52";"72.72";"4";"4";"0";"3";"N";"0.63";"8.86";"9.76";"0.44";"-0.73";"1";"MOL";"0";"16";"4";"4";"0";"225.1365";"0.52";"BASE";"C12H19NO3";"CC(C)(C)NCC(O)c1cc(O)cc(O)c1";"XWTYSIMOBUGWOL-UHFFFAOYSA-N"
"CHEMBL328560";"SULTHIAME";"Conadil|OSPOLOT|RIKER 594|RIKER-594|SULTHIAME|SULTIAME|Trolone";"Small molecule";"4.0";"290.37";"27";"146";"0.26";"97.54";"4";"1";"0";"2";"N";"0.84";"10.55";"None";"-0.27";"-0.27";"1";"MOL";"0";"18";"6";"2";"0";"290.0395";"-2.28";"NEUTRAL";"C10H14N2O4S2";"NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1";"HMHVCUVYZFYAJI-UHFFFAOYSA-N"
"CHEMBL570";"TRIFLUPROMAZINE";"FLUOPROMAZINE|Fluopromazine|Nivoman|TRIFLUPROMAZINE|Triflupromazine|Vesprin|Vetame";"Small molecule";"4.0";"352.43";"55";"147";"5.26";"6.48";"3";"0";"1";"4";"N";"0.74";"None";"9.20";"4.81";"3.01";"2";"MOL";"0";"24";"2";"0";"1";"352.1221";"-1.52";"BASE";"C18H19F3N2S";"CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21";"XSCGXQMFQXDFCW-UHFFFAOYSA-N"
"CHEMBL1616";"APOMORPHINE HYDROCHLORIDE";"APO-GO|APO-GO PEN|APO-GO PFS|APOKINON|APOMINE|APOMORPH HCL|APOMORPHINE HCL|APOMORPHINE HYDROCHLORIDE|APOMORPHINE HYDROCHLORIDE HEMIHYDRATE|APOMORPHINE HYDROCHLORIDE HYDRATE|APOMORPHINUM MURIATICUM|Apokyn|Apomorphine Hydrochloride|BRITAJECT|Bromophin|DACEPTON|DIAGESIL|DIAMORPH HCL|DIAMORPH ROCHE|DIAMORPH,COCAINE,CHLORPROMAZINE|DIAMORPHINE HYDROCHLORIDE |DIAPHINE|Euphorin|IXENSE|KW-6500|KYNMOBI|NSC-11442|NSC-755875|TALUVIAN|UPRIMA";"Small molecule";"4.0";"303.79";"18";"49";"2.85";"43.70";"3";"2";"0";"0";"Y";"0.72";"9.26";"7.72";"2.88";"2.58";"2";"MOL";"0";"20";"3";"2";"0";"267.1259";"1.45";"NEUTRAL";"C17H18ClNO2";"CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl";"SKYZYDSNJIOXRL-BTQNPOSSSA-N"
"CHEMBL499";"TIMOLOL";"BETIM|BLOCADREN|Betimol|Blocadren|GLAU-OPT|GLAUCOL|Istalol|NYOGEL|TIMOLOL|TIMOLOL ANHYDROUS|TIMOLOL HEMIHYDRATE|TIOPEX|Timoptic|Timoptic-XE";"Small molecule";"4.0";"316.43";"183";"2157";"0.50";"79.74";"8";"2";"0";"6";"N";"0.79";"None";"9.76";"1.34";"-0.97";"1";"MOL";"0";"21";"7";"2";"0";"316.1569";"-1.47";"BASE";"C13H24N4O3S";"CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1";"BLJRIMJGRPQVNF-JTQLQIEISA-N"
"CHEMBL564085";"TROLEANDOMYCIN";"ACETYLOLEANDOMYCIN|NSC-108166|OLEANDOMYCIN (AS TROLEANDOMYCIN)|OLEANDOMYCIN TRIACETATE ESTER|TRIACETYLOLEANDOMYCIN|TROLEANDOMYCIN";"Small molecule";"4.0";"813.98";"19";"59";"3.62";"184.19";"16";"0";"2";"9";"N";"0.19";"None";"7.87";"4.30";"3.70";"0";"MOL";"0";"57";"16";"0";"2";"813.4511";"1.38";"NEUTRAL";"C41H67NO15";"CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(C)=O)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O";"LQCLVBQBTUVCEQ-QTFUVMRISA-N"
"CHEMBL1200932";"IOPAMIDOL";"IOPAMIDOL|IOPAMIDOL-200|IOPAMIDOL-250|IOPAMIDOL-300|IOPAMIDOL-370|IOPAMIRON|ISOVUE-128|ISOVUE-200|ISOVUE-250|ISOVUE-300|ISOVUE-370|ISOVUE-M 200|ISOVUE-M 300|Isovue|SCANLUX-300|SCANLUX-370|SQ 13,396|SQ-13396";"Small molecule";"4.0";"777.09";"15";"79";"-1.01";"188.45";"8";"8";"2";"10";"N";"0.14";"11.00";"None";"-0.74";"-0.74";"1";"MOL";"0";"31";"11";"8";"3";"776.8541";"-0.25";"NEUTRAL";"C17H22I3N3O8";"C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I";"XQZXYNRDCRIARQ-LURJTMIESA-N"
"CHEMBL3989520";"HISTAMINE PHOSPHATE";"HISTAMINE PHOSPHATE";"Small molecule";"4.0";"307.14";"1";"2";"-0.09";"54.70";"2";"2";"0";"2";"Y";"0.56";"None";"9.58";"-0.70";"-2.85";"1";"MOL";"0";"8";"3";"3";"0";"111.0796";"0.00";"BASE";"C5H15N3O8P2";"NCCc1c[nH]cn1.O=P(O)(O)O.O=P(O)(O)O";"ZHIBQGJKHVBLJJ-UHFFFAOYSA-N"
"CHEMBL1086440";"TRICLABENDAZOLE";"EGA230B|EGATEN|EGATEN TM|FASINEX|NSC-759250|NVP-EGA230|TRICLABENDAZOLE";"Small molecule";"4.0";"359.67";"48";"121";"6.04";"37.91";"3";"1";"1";"3";"N";"0.58";"10.31";"4.39";"5.88";"5.88";"3";"MOL";"0";"21";"3";"1";"1";"357.9501";"-1.61";"NEUTRAL";"C14H9Cl3N2OS";"CSc1nc2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2[nH]1";"NQPDXQQQCQDHHW-UHFFFAOYSA-N"
"CHEMBL2107168";"POTASSIUM SODIUM TARTRATE";"CO EFF PDR|E-337|INS NO.337|INS-337|POTASSIUM SODIUM DEXTRO-TARTRATE|POTASSIUM SODIUM TARTRATE|ROCHELLE SALT|SEIGNETTE SALT|SODIUM POTASSIUM TARTRATE";"Small molecule";"4.0";"282.22";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"209.9543";"None";"None";"C4H12KNaO10";"O.O.O.O.O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-].[K+].[Na+]";"VZOPRCCTKLAGPN-ZFJVMAEJSA-L"
"CHEMBL17976";"RESINIFERATOXIN";"LOPAIN|MTX-071|MTX-71|Neuroclastin|RESINIFERATOXIN|RTX";"Small molecule";"3.0";"628.72";"6";"8";"4.74";"120.75";"9";"2";"1";"8";"N";"0.32";"9.94";"None";"5.59";"5.59";"2";"MOL";"0";"46";"9";"2";"1";"628.2672";"2.44";"NEUTRAL";"C37H40O9";"C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2";"DSDNAKHZNJAGHN-MXTYGGKSSA-N"
"CHEMBL1201132";"NALBUPHINE HYDROCHLORIDE";"EN-2234A|NALBUFINE HYDROCHLORIDE|NALBUPHINE|NALBUPHINE HCL|NALBUPHINE HYDROCHLORIDE|NSC-757829|Nubain";"Small molecule";"4.0";"393.91";"8";"12";"1.71";"73.16";"5";"3";"0";"2";"N";"0.75";"10.39";"9.62";"1.19";"-0.73";"1";"MOL";"0";"26";"5";"3";"0";"357.1940";"1.87";"BASE";"C21H28ClNO4";"Cl.Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314";"YZLZPSJXMWGIFH-BCXQGASESA-N"
"CHEMBL53463";"DOXORUBICIN";"ADRIABLASTIN|Adriamycin|Adriblastina|DOXORUBICIN|Doxil|Doxorubicin|EPIRUBICIN HYDROCHLORIDE IMPURITY, DOXORUBICIN-|HYDROXYDAUNORUBICIN|NSC-123127|NSC-759155|Rubex|VALRUBICIN IMPURITY, DOXORUBICIN";"Small molecule";"4.0";"543.53";"1149";"13693";"0.00";"206.07";"12";"6";"3";"5";"N";"0.24";"8.00";"9.03";"0.53";"0.10";"2";"MOL";"0";"39";"12";"7";"3";"543.1741";"1.81";"BASE";"C27H29NO11";"COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1";"AOJJSUZBOXZQNB-TZSSRYMLSA-N"
"CHEMBL2107213";"PHENINDAMINE TARTRATE";"NOLAHIST|NSC-91526|PERNOVIN|PERNOVINE|PHENINDAMINE BITARTRATE|PHENINDAMINE HYDROGEN TARTRATE|PHENINDAMINE TARTRATE|THEPHORIN TARTRATE|Thephorin";"Small molecule";"4.0";"411.45";"";"";"3.92";"3.24";"1";"0";"0";"1";"N";"0.75";"None";"9.00";"3.62";"2.01";"2";"MOL";"0";"20";"1";"0";"0";"261.1517";"0.14";"BASE";"C23H25NO6";"CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12.O=C(O)C(O)C(O)C(=O)O";"WFXURHIXPXVPGM-UHFFFAOYSA-N"
"CHEMBL16225";"PYRROLE";"1H-PYRROLE|1H-Pyrrole|AZOLE|DIVINYLENIMINE|FEMA NO. 3386|IMIDOLE|NSC-62777|PYRROLE";"Small molecule";"3.0";"67.09";"2";"3";"1.01";"15.79";"0";"1";"0";"0";"Y";"0.47";"None";"None";"1.05";"1.05";"1";"MOL";"0";"5";"1";"1";"0";"67.0422";"-0.13";"NEUTRAL";"C4H5N";"c1cc[nH]c1";"KAESVJOAVNADME-UHFFFAOYSA-N"
"CHEMBL277062";"BROMAZEPAM";"BROMAZEPAM|BROMAZEPAM CIV|LEXATIN|LEXOTAN|LEXOTANIL|Lectopam|NSC-140669|RO 5-3350|RO-5-3350";"Small molecule";"4.0";"316.16";"12";"57";"2.63";"54.35";"3";"1";"0";"1";"N";"0.88";"12.24";"2.65";"2.54";"2.54";"2";"MOL";"0";"19";"4";"1";"0";"315.0007";"-0.63";"NEUTRAL";"C14H10BrN3O";"O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1";"VMIYHDSEFNYJSL-UHFFFAOYSA-N"
"CHEMBL1200384";"BETAMETHASONE DIPROPIONATE";"Alphatrex|BETAMETHASONE (AS DIPROPIONATE)|BETAMETHASONE 17,21-DIPROPIONATE|BETAMETHASONE DIPROPIONATE|DIPROLENE AF|DIPROSPAN|Diprolene|Diprosone|MAXIVATE|NSC-758415|RINDERON DP|SCH 11460|SCH-11460|SERNIVO";"Small molecule";"4.0";"504.60";"13";"59";"3.82";"106.97";"7";"1";"1";"6";"N";"0.55";"13.61";"None";"3.96";"3.96";"0";"MOL";"0";"36";"7";"1";"1";"504.2523";"1.75";"NEUTRAL";"C28H37FO7";"CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C";"CIWBQSYVNNPZIQ-XYWKZLDCSA-N"
"CHEMBL62381";"SODIUM BUTYRATE";"BUTYRIC ACID SODIUM SALT|BUTYRIC ACID, SODIUM SALT|NSC-174280|SODIUM BUTYRATE";"Small molecule";"2.0";"110.09";"77";"108";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"110.0344";"None";"None";"C4H7NaO2";"CCCC(=O)[O-].[Na+]";"MFBOGIVSZKQAPD-UHFFFAOYSA-M"
"CHEMBL108545";"METHYL SALICYLATE";"ASPELLIN|BALMOSA|BENGUE'S BALSAM|BETULA OIL|BIRCH OIL, SWEET|DEEP HEAT|DUBAM|FEMA NO. 2154|FEMA NO. 2745|FEMA NO. 3113|FLAVOR,WINTERGREEN|GAULTHERIA OIL|GPPE LIN|GPPE RUB|LUMA|METHYL SALICYLATE|METHYL SALICYLATE,SYNTHETIC|Methyl salicylate|NASCIODINE|NSC-8204|P.R.|RADIAN-B|Rhodiaflor|SLOANS|SWEET BIRCH OIL|TEABERRY OIL|THERA-GESIC|WINTERGREEN OIL";"Small molecule";"4.0";"152.15";"128";"604";"1.18";"46.53";"3";"1";"0";"1";"Y";"0.61";"9.72";"None";"2.32";"2.32";"1";"MOL";"0";"11";"3";"1";"0";"152.0473";"0.03";"NEUTRAL";"C8H8O3";"COC(=O)c1ccccc1O";"OSWPMRLSEDHDFF-UHFFFAOYSA-N"
"CHEMBL1200432";"METHYLDOPATE HYDROCHLORIDE";"Aldomet|METHYLDOPA L-FORM ETHYL ESTER HYDROCHLORIDE|METHYLDOPATE HCL|METHYLDOPATE HYDROCHLORIDE|NSC-760088";"Small molecule";"4.0";"275.73";"3";"11";"0.92";"92.78";"5";"3";"0";"4";"N";"0.54";"9.29";"7.22";"1.41";"1.18";"1";"MOL";"0";"17";"5";"4";"0";"239.1158";"0.63";"NEUTRAL";"C12H18ClNO4";"CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1.Cl";"QSRVZCCJDKYRRF-YDALLXLXSA-N"
"CHEMBL1237122";"CARBOPROST";"(15S)-15-METHYL-PGF2.ALPHA.|15-METHYL-PGF2.ALPHA.|15-METHYLPROSTAGLANDIN F2.ALPHA.|CARBOPROST|HEMABATE|U-32,921|U-32921";"Small molecule";"4.0";"368.51";"";"";"3.43";"97.99";"4";"4";"0";"12";"N";"0.31";"4.36";"None";"2.89";"-0.03";"0";"MOL";"0";"26";"5";"4";"0";"368.2563";"1.89";"ACID";"C21H36O5";"CCCCC[C@](C)(O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O";"DLJKPYFALUEJCK-IIELGFQLSA-N"
"CHEMBL4650320";"MOLNUPIRAVIR";"EIDD 1931-ISOPROPYL ESTER|EIDD-2801|MK-4482|MOLNUPIRAVIR";"Small molecule";"3.0";"329.31";"1";"4";"-1.72";"146.37";"9";"4";"0";"4";"N";"0.29";"8.21";"None";"-0.36";"-0.42";"1";"MOL";"0";"23";"10";"4";"0";"329.1223";"1.24";"NEUTRAL";"C13H19N3O7";"CC(C)C(=O)OC[C@H]1O[C@@H](n2cc/c(=N\O)[nH]c2=O)[C@H](O)[C@@H]1O";"HTNPEHXGEKVIHG-QCNRFFRDSA-N"
"CHEMBL2105643";"FOSBRETABULIN TROMETHAMINE";"FOSBRETABULIN TROMETHAMINE|Zybrestat";"Small molecule";"2.0";"517.47";"";"";"3.36";"103.68";"6";"2";"0";"8";"N";"0.52";"1.62";"None";"2.72";"-0.51";"2";"MOL";"0";"27";"8";"2";"0";"396.0974";"0.65";"ACID";"C22H32NO11P";"COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)(O)O.NC(CO)(CO)CO";"FIDMEHCRMLKKPZ-YSMBQZINSA-N"
"CHEMBL1089318";"OPICAPONE";"BIA 9-1067|BIA-9-1067|BIA-91067|ONGENTYS|OPICAPONE|Opicapone";"Small molecule";"4.0";"413.17";"7";"28";"3.28";"149.46";"8";"2";"0";"3";"N";"0.17";"6.12";"None";"3.05";"1.79";"3";"MOL";"0";"27";"10";"2";"0";"411.9977";"-0.74";"ACID";"C15H10Cl2N4O6";"Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1-c1noc(-c2cc(O)c(O)c([N+](=O)[O-])c2)n1";"ASOADIZOVZTJSR-UHFFFAOYSA-N"
"CHEMBL2218877";"ERYTHROMYCIN ESTOLATE";"ERYTHROMYCIN (AS ESTOLATE)|ERYTHROMYCIN ESTOLATE|ERYTHROMYCIN ESTORATE|ERYTHROMYCIN LAURYL SULFATE, PROPIONYL|ERYTHROMYCIN PROPIONATE LAURYL SULFATE|Ilosone|NSC-263364|PROPIONYL ERYTHROMYCIN LAURYL SULFATE";"Small molecule";"4.0";"1056.40";"10";"23";"2.75";"199.98";"15";"4";"2";"9";"N";"0.25";"12.68";"7.87";"3.74";"3.14";"0";"MOL";"0";"55";"15";"4";"2";"789.4875";"1.83";"NEUTRAL";"C52H97NO18S";"CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C.CCCCCCCCCCCCOS(=O)(=O)O";"AWMFUEJKWXESNL-JZBHMOKNSA-N"
"CHEMBL1201336";"FOSPHENYTOIN";"FOSPHENYTOIN|NP-06";"Small molecule";"4.0";"362.28";"4";"45";"1.55";"116.17";"4";"3";"0";"5";"N";"0.55";"1.46";"None";"1.67";"-1.65";"2";"MOL";"0";"25";"8";"3";"0";"362.0668";"-0.31";"ACID";"C16H15N2O6P";"O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O";"XWLUWCNOOVRFPX-UHFFFAOYSA-N"
"CHEMBL3608680";"FEZOLINETANT";"A-2693|A2693|AS-3472693-00|AS3472693-00|ES-256364|ESN-364|ESN364|FEZOLINETANT";"Small molecule";"3.0";"358.40";"22";"54";"2.46";"76.80";"7";"0";"0";"2";"N";"0.70";"None";"0.87";"1.78";"1.78";"3";"MOL";"0";"25";"7";"0";"0";"358.1012";"-1.87";"NEUTRAL";"C16H15FN6OS";"Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3C)n1";"PPSNFPASKFYPMN-SECBINFHSA-N"
"CHEMBL305666";"LURTOTECAN";"LURTOTECAN";"Small molecule";"2.0";"518.57";"2";"3";"1.60";"106.36";"10";"1";"1";"3";"N";"0.40";"11.71";"7.86";"0.52";"-0.07";"3";"MOL";"0";"38";"10";"1";"1";"518.2165";"0.32";"NEUTRAL";"C28H30N4O6";"CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CN1CCN(C)CC1)OCCO3";"RVFGKBWWUQOIOU-NDEPHWFRSA-N"
"CHEMBL492";"ETIDOCAINE";"Duranest [as hydrochloride]|ETIDOCAINE|Etidocaine|W-19053|W-19053 [AS HYDROCHLORIDE]";"Small molecule";"4.0";"276.42";"10";"17";"3.75";"32.34";"2";"1";"0";"7";"N";"0.82";"13.62";"8.59";"4.46";"3.25";"1";"MOL";"0";"20";"3";"1";"0";"276.2202";"-1.39";"BASE";"C17H28N2O";"CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C";"VTUSIVBDOCDNHS-UHFFFAOYSA-N"
"CHEMBL358850";"D-LACTIC ACID";"D-(-)-LACTIC ACID|D-LACTIC ACID|LACTIC ACID, D-|Lactate|PROPANOIC ACID, 2-HYDROXY-, (2R)-";"Small molecule";"3.0";"90.08";"13";"33";"-0.55";"57.53";"2";"2";"0";"1";"Y";"0.45";"3.78";"None";"-0.47";"-3.74";"0";"MOL";"0";"6";"3";"2";"0";"90.0317";"0.53";"ACID";"C3H6O3";"C[C@@H](O)C(=O)O";"JVTAAEKCZFNVCJ-UWTATZPHSA-N"
"CHEMBL2107387";"VORTIOXETINE HYDROBROMIDE";"LU AA21004 HBR|LU-AA21004 HYDROBROMIDE|Lu AA21004 (HBr)|TRINTELLIX|VORTIOXETINE HYDROBROMIDE";"Small molecule";"4.0";"379.37";"13";"48";"3.86";"15.27";"3";"1";"0";"3";"N";"0.93";"None";"8.85";"4.76";"3.31";"2";"MOL";"0";"21";"2";"1";"0";"298.1504";"-1.11";"BASE";"C18H23BrN2S";"Br.Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1";"VNGRUFUIHGGOOM-UHFFFAOYSA-N"
"CHEMBL1615487";"IODOXAMIC ACID";"B 10610|B-10610|Endobil|Endomirabil|IODOXAMIC ACID|IODOXAMID|SQ 21982|SQ-21982|Videocolangio";"Small molecule";"4.0";"1287.92";"2";"23";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1287.5856";"None";"None";"C26H26I6N2O10";"O=C(CCOCCOCCOCCOCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I";"WWVAPFRKZMUPHZ-UHFFFAOYSA-N"
"CHEMBL3989754";"FLURBIPROFEN SODIUM";"Ansaid|FLURBIPROFEN SODIUM|FLURBIPROFEN SODIUM ANHYDROUS|FLURBIPROFEN SODIUM DIHYDRATE|Occufen|Ocufen|Zepolas";"Small molecule";"4.0";"302.28";"";"";"3.68";"37.30";"1";"1";"0";"3";"N";"0.89";"4.42";"None";"3.94";"1.07";"2";"MOL";"0";"18";"2";"1";"0";"244.0900";"-0.43";"ACID";"C15H16FNaO4";"CC(C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1.O.O.[Na+]";"GNMBMOULKUXEQF-UHFFFAOYSA-M"
"CHEMBL4303141";"GSK2838232";"GSK2838232";"Small molecule";"2.0";"809.57";"3";"6";"9.46";"107.38";"7";"2";"2";"13";"N";"0.19";"3.61";"8.23";"6.46";"6.42";"1";"MOL";"0";"57";"8";"2";"2";"808.5157";"1.25";"ACID";"C48H73ClN2O6";"CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2([C@@H](O)CN(CCN(C)C)Cc2ccc(Cl)cc2)CC1=O";"MEOWKUXNVNJAMY-PZFKGGKESA-N"
"CHEMBL4297593";"ATECEGATRAN METOXIL";"ATECEGATRAN FEXENETIL|ATECEGATRAN METOXIL|AZD 0837|AZD-0837|AZD0837";"Small molecule";"2.0";"496.90";"";"";"2.37";"123.98";"6";"4";"0";"9";"N";"0.24";"12.27";"8.89";"1.99";"0.53";"2";"MOL";"0";"34";"9";"4";"0";"496.1325";"-1.07";"BASE";"C22H23ClF2N4O5";"CONC(=N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](O)c2cc(Cl)cc(OC(F)F)c2)cc1";"XSNMGLZVFNDDPW-ZWKOTPCHSA-N"
"CHEMBL415768";"DEOXYANDROGRAPHOLIDE";"14-Deoxyandrographolide|DEOXYANDROGRAPHOLIDE";"Small molecule";"2.0";"334.46";"26";"44";"2.99";"66.76";"4";"2";"0";"4";"N";"0.61";"13.36";"None";"2.74";"2.74";"0";"MOL";"0";"24";"4";"2";"0";"334.2144";"3.65";"NEUTRAL";"C20H30O4";"C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CCC1=CCOC1=O";"GVRNTWSGBWPJGS-YSDSKTICSA-N"
"CHEMBL1195136";"SNX 5422";"PF-04929113|PF-4929113|SNX 5422|SNX-5422";"Small molecule";"2.0";"521.54";"6";"10";"3.37";"142.33";"8";"3";"1";"6";"N";"0.49";"None";"7.09";"2.88";"2.71";"2";"MOL";"0";"37";"9";"5";"1";"521.2250";"-0.81";"NEUTRAL";"C25H30F3N5O4";"CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N[C@H]4CC[C@H](OC(=O)CN)CC4)c3)c2C1";"AVDSOVJPJZVBTC-CTYIDZIISA-N"
"CHEMBL23393";"SODIUM LAURYL SULFATE";"E487|NSC-402488|SODIUM DODECYL SULFATE|SODIUM LAURILSULFATE|SODIUM LAURYL SULFATE|SODIUM LAURYL SULFATE, SYNTHETIC|TEXAPON K 12 P";"Small molecule";"3.0";"288.38";"43";"132";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"288.1371";"None";"None";"C12H25NaO4S";"CCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]";"DBMJMQXJHONAFJ-UHFFFAOYSA-M"
"CHEMBL1200804";"DICLOFENAC POTASSIUM";"CAMBIA|CGP 45840B|CGP-45840B|Cataflam|DICLOFENAC POTASSIUM|DICLOFENAC POTASSIUM SALT|POTASSIUM DICLOFENAC|VOLTAROL JOINT PAIN|VOLTAROL PAIN-EZE|VOLTAROL PAIN-EZE EXTRA STRGH|VOLTAROL RAPID|ZIPSOR";"Small molecule";"4.0";"334.24";"2";"4";"4.36";"49.33";"2";"2";"0";"4";"N";"0.88";"4.00";"None";"4.26";"1.10";"2";"MOL";"0";"19";"3";"2";"0";"295.0167";"-0.87";"ACID";"C14H10Cl2KNO2";"O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[K+]";"KXZOIWWTXOCYKR-UHFFFAOYSA-M"
"CHEMBL573";"NIACIN";"ACIDUM NICOTINICUM|NIACIN|NIACIN EXTENDED RELEASE|NIASPAN TITRATION STARTER PACK|NICANGIN|NICOLAR|NICOTINIC ACID|NSC-169454|Niacin|Niacin TD|Niacor|Niaspan|Niaspan ER|Nicotinate|Simcor|VITAMIN B3|WAMPOCAP";"Small molecule";"4.0";"123.11";"177";"2462";"0.78";"50.19";"2";"1";"0";"1";"Y";"0.60";"2.79";"4.19";"-0.17";"-2.86";"1";"MOL";"0";"9";"3";"1";"0";"123.0320";"-0.71";"ACID";"C6H5NO2";"O=C(O)c1cccnc1";"PVNIIMVLHYAWGP-UHFFFAOYSA-N"
"CHEMBL1293";"BETA CAROTENE";".BETA.-CAROTENE|ALL-TRANS-.BETA.-CAROTENE|BETA CAROTENE|BETA, BETA-CAROTENE|BETA,BETA-CAROTENE|BETA-CAROTENE|BETACAROTENE|Beta-carotene|BetaVit|C.I.-40800|CAROTEN BASE 35468|CAROTENE,BETA|CI 40800|CI 75130|CI FOOD ORANGE 5|E-160A(III)|ELDON|FOOD ORANGE 5|GERARD|GOLDEN ROSE|INS NO.160A(III)|INS-160A(III)|LUCAROTIN 30SUN|LUMITENE|Lucaratin|NATURE'S PLUS|NSC-62794|OPTIMUM|OPTIMUN|PROVATENE|PROVATENOL|ROVIMIX .BETA.-CAROTENE|SERLABO|Solatene";"Small molecule";"4.0";"536.89";"22";"200";"12.61";"0.00";"0";"0";"2";"10";"N";"0.24";"None";"None";"11.12";"11.12";"0";"MOL";"0";"40";"0";"0";"2";"536.4382";"1.13";"None";"C40H56";"CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1";"OENHQHLEOONYIE-JLTXGRSLSA-N"
"CHEMBL716";"QUETIAPINE";"ATROLAK XL|BIQUELLE XL|BRANCICO XL|EBESQUE XL|MINTRELEQ XL|NORSIC|NSC-758918|PSYQUET XL|QUETIAPINE|QUETIAPINE EXTENDED RELEASE|Quetiapine|SEOTIAPIM XL|SEROQUEL|SEROQUEL XL|SONDATE XL|TENPROLIDE XL|ZALURON XL";"Small molecule";"4.0";"383.52";"156";"773";"2.86";"48.30";"6";"1";"0";"5";"N";"0.80";"None";"7.06";"2.81";"2.64";"2";"MOL";"0";"27";"5";"1";"0";"383.1667";"-0.87";"NEUTRAL";"C21H25N3O2S";"OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1";"URKOMYMAXPYINW-UHFFFAOYSA-N"
"CHEMBL1200883";"THONZONIUM BROMIDE";"NC 1264|NC-1264|NSC-5648|THONZONIUM BROMIDE|TONZONIUM BROMIDE|Thonzide";"Small molecule";"4.0";"591.72";"43";"101";"8.05";"38.25";"4";"0";"2";"22";"N";"0.12";"None";"3.12";"4.92";"4.92";"2";"MOL";"0";"37";"5";"0";"2";"511.4370";"-0.30";"NEUTRAL";"C32H55BrN4O";"CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1.[Br-]";"WBWDWFZTSDZAIG-UHFFFAOYSA-M"
"CHEMBL660";"AMANTADINE";"AMANTADINE|AMANTIDINE|Amantadine|NSC-341865|Symadine|Symmetrel|TCMDC-125869";"Small molecule";"4.0";"151.25";"182";"1378";"1.91";"26.02";"1";"1";"0";"0";"Y";"0.56";"None";"10.71";"1.47";"-1.38";"0";"MOL";"0";"11";"1";"2";"0";"151.1361";"0.55";"BASE";"C10H17N";"NC12CC3CC(CC(C3)C1)C2";"DKNWSYNQZKUICI-UHFFFAOYSA-N"
"CHEMBL1090";"VIDARABINE";"ARA-A|ARASENA-A|Arabinosyladenine|CI 673|CI-673|NSC-247519|NSC-404241|NSC-757383|VIDARABINE|VIDARABINE ANHYDROUS|VIDARABINE MONOHYDRATE|VIDARABINE, ANHYDROUS|Vira-A";"Small molecule";"4.0";"267.25";"72";"393";"-1.98";"139.54";"9";"4";"0";"2";"N";"0.49";"12.45";"3.94";"-2.09";"-2.09";"2";"MOL";"0";"19";"9";"5";"0";"267.0968";"1.31";"NEUTRAL";"C10H13N5O4";"Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O";"OIRDTQYFTABQOQ-UHTZMRCNSA-N"
"CHEMBL659";"GALANTAMINE";"(-)-GALANTAMINE|(-)-GALANTHAMINE|ACUMOR XL|CONSION XL|ELMINO XL|GALANTAMINE|GALANTHAMINE|GALSYA XL|GALZEMIC XL|GATALIN XL|GAZYLAN XL|Galantamine|LOTPROSIN XL|LUVENTA XL|NSC-100058|REMINYL XL|Razadyne|Reminyl|ZEEBRAL XL";"Small molecule";"4.0";"287.36";"165";"1429";"1.85";"41.93";"4";"1";"0";"1";"N";"0.80";"None";"8.58";"1.16";"-0.04";"1";"MOL";"0";"21";"4";"1";"0";"287.1521";"2.11";"BASE";"C17H21NO3";"COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2";"ASUTZQLVASHGKV-JDFRZJQESA-N"
"CHEMBL1450";"ATOVAQUONE";"566C|566C80|ATOVAQUONE|Mepron|NSC-759582|WELLVONE";"Small molecule";"4.0";"366.84";"49";"490";"5.51";"54.37";"3";"1";"1";"2";"N";"0.76";"5.73";"None";"5.00";"3.33";"2";"MOL";"0";"26";"3";"1";"1";"366.1023";"0.20";"ACID";"C22H19ClO3";"O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21";"KUCQYCKVKVOKAY-CTYIDZIISA-N"
"CHEMBL245807";"OXYPHENISATINE";"ISAPHEN|NSC-59814|OXYPHENISATIN|OXYPHENISATINE";"Small molecule";"4.0";"317.34";"14";"46";"3.38";"69.56";"3";"3";"0";"2";"N";"0.68";"9.18";"None";"3.83";"3.82";"3";"MOL";"0";"24";"4";"3";"0";"317.1052";"0.16";"NEUTRAL";"C20H15NO3";"O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1";"SJDACOMXKWHBOW-UHFFFAOYSA-N"
"CHEMBL710";"FINASTERIDE";"AINDEEM|FINASTERIDE|MK-906|NSC-741485|NSC-759318|PROSTIDE|Propecia|Proscar";"Small molecule";"4.0";"372.55";"160";"1182";"3.81";"58.20";"2";"2";"0";"1";"N";"0.74";"None";"0.33";"3.07";"3.07";"0";"MOL";"0";"27";"4";"2";"0";"372.2777";"1.84";"NEUTRAL";"C23H36N2O2";"CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C";"DBEPLOCGEIEOCV-WSBQPABSSA-N"
"CHEMBL1200798";"TRAZODONE HYDROCHLORIDE";"AF-1161|Desyrel|MOLIPAXIN|MOLIPAXIN CR|NSC-292811|OLEPTRO|TRAZODONE HCL|TRAZODONE HYDROCHLORIDE|TRIALODINE";"Small molecule";"4.0";"408.33";"32";"64";"2.36";"45.78";"6";"0";"0";"5";"N";"0.69";"None";"7.09";"3.13";"2.96";"3";"MOL";"0";"26";"6";"0";"0";"371.1513";"-2.50";"NEUTRAL";"C19H23Cl2N5O";"Cl.O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12";"OHHDIOKRWWOXMT-UHFFFAOYSA-N"
"CHEMBL1200453";"DOCOSANOL";"Abreva|BEHENIC ALCOHOL|BEHENYL ALCOHOL|DOCOSANOL|Docosanol|LIDAKOL|N-DOCOSANOL|NSC-8407|STENOL 1822";"Small molecule";"4.0";"326.61";"6";"21";"7.80";"20.23";"1";"1";"1";"20";"N";"0.23";"None";"None";"8.81";"8.81";"0";"MOL";"0";"23";"1";"1";"1";"326.3549";"0.33";"NEUTRAL";"C22H46O";"CCCCCCCCCCCCCCCCCCCCCCO";"NOPFSRXAKWQILS-UHFFFAOYSA-N"
"CHEMBL1467";"ALLOPURINOL";"ALLOPURINOL|ALLOPURINOLUM|ALORAL|ALULINE 100|ALULINE 300|BW 56-158|BW-56-158|CAPLENAL|COSURIC|HAMARIN 100|HAMARIN 300|LEDOPUR|LOPURIN|NSC-101655|NSC-1390|SUSPENDOL|TAKANARUMIN|URICTO|XANTHOMAX-100|XANTHOMAX-300|ZYLORIC|ZYLORIC-300|Zyloprim";"Small molecule";"4.0";"136.11";"188";"2691";"0.06";"74.69";"4";"2";"0";"0";"N";"0.54";"8.47";"1.25";"0.03";"0.00";"2";"MOL";"0";"10";"5";"2";"0";"136.0385";"-1.78";"NEUTRAL";"C5H4N4O";"Oc1ncnc2[nH]ncc12";"OFCNXPDARWKPPY-UHFFFAOYSA-N"
"CHEMBL1040";"CALCIFEDIOL";"25-Hydroxycholecalciferol (Calcifediol)";"Small molecule";"4.0";"400.65";"25";"114";"6.73";"40.46";"2";"2";"1";"6";"N";"0.52";"None";"None";"5.65";"5.65";"0";"MOL";"0";"29";"2";"2";"1";"400.3341";"2.63";"NEUTRAL";"C27H44O2";"C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12";"JWUBBDSIWDLEOM-DTOXIADCSA-N"
"CHEMBL1577";"METHYCLOTHIAZIDE";"Aquatensen|Enduron|METHYCLOTHIAZIDE|NSC-110431";"Small molecule";"4.0";"360.24";"14";"63";"0.60";"109.57";"5";"2";"0";"2";"N";"0.75";"9.29";"None";"0.53";"0.52";"1";"MOL";"0";"20";"7";"3";"0";"358.9568";"-1.28";"NEUTRAL";"C9H11Cl2N3O4S2";"CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O";"CESYKOGBSMNBPD-UHFFFAOYSA-N"
"CHEMBL1716091";"SDX-101";"(-)-(R)-ETODOLAC|(-)-ETODOLAC|ETODOLAC, (-)-|ETODOLAC, (R)-|KS-1056|R-ETODOLAC|RAK-593|SDX-101";"Small molecule";"2.0";"287.36";"13";"16";"3.38";"62.32";"2";"2";"0";"4";"N";"0.91";"4.73";"None";"3.44";"0.83";"2";"MOL";"0";"21";"4";"2";"0";"287.1521";"0.44";"ACID";"C17H21NO3";"CCc1cccc2c3c([nH]c12)[C@@](CC)(CC(=O)O)OCC3";"NNYBQONXHNTVIJ-QGZVFWFLSA-N"
"CHEMBL1111";"AMBRISENTAN";"AMBRISENTAN|Ambrisentan|GSK-1325760|GSK-1325760A|GSK1325760|GSK1325760A|LU-208075|Letairis|VOLIBRIS";"Small molecule";"4.0";"378.43";"46";"1085";"3.52";"81.54";"5";"1";"0";"7";"N";"0.68";"3.08";"4.00";"2.97";"0.40";"3";"MOL";"0";"28";"6";"1";"0";"378.1580";"-0.17";"ACID";"C22H22N2O4";"COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O";"OUJTZYPIHDYQMC-LJQANCHMSA-N"
"CHEMBL139367";"PERAMIVIR";"PERAMIVIR|RWJ-270201";"Small molecule";"4.0";"328.41";"24";"307";"-0.14";"148.53";"4";"6";"1";"7";"N";"0.28";"4.09";"12.46";"-2.12";"-2.12";"0";"MOL";"0";"23";"8";"7";"1";"328.2111";"0.70";"ZWITTERION";"C15H28N4O4";"CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1NC(=N)N";"XRQDFNLINLXZLB-CKIKVBCHSA-N"
"CHEMBL4594290";"TANIBORBACTAM";"TANIBORBACTAM|VNRX-5133|VNRX5133";"Small molecule";"3.0";"389.26";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"389.2122";"None";"None";"C19H28BN3O5";"NCCNC1CCC(CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1";"PFZUWUXKQPRWAL-PXCJXSSVSA-N"
"CHEMBL1530428";"DEXAMETHASONE ACETATE";"DECADRON-LA|DECTANCYL|DEXAMETHASONE 21-ACETATE|DEXAMETHASONE ACETATE|DEXAMETHASONE ACETATE ANHYDROUS|DEXAMETHASONE ACETATE MONOHYDRATE|DEXAMETHASONI ACETAS|DEXAMETHASONI ACETAS MONOHYDRATE|Decadron|FORTECORTIN (CRYSTAL SUSPENSION)|NSC-39471";"Small molecule";"4.0";"434.50";"21";"47";"2.47";"100.90";"6";"2";"0";"3";"N";"0.66";"12.44";"None";"2.12";"2.12";"0";"MOL";"0";"31";"6";"2";"0";"434.2105";"2.00";"NEUTRAL";"C24H31FO6";"CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C";"AKUJBENLRBOFTD-RPRRAYFGSA-N"
"CHEMBL1200914";"TAMSULOSIN HYDROCHLORIDE";"ALPHACARD MR|BAZETHAM MR|CONTIFLO XL|COSITAM XL|DIFFUNDOX|FARAMSIL|FLECTONE XL|FLOMAX MR|FLOMAX RELIEF MR|FLOMAXTRA XL|Flomax|GALEBON|HARNAL|LOSINATE MR|LY-253351|LY253351|MAXTRON|MORVESIN XL|OMNIC MR|PAMSVAX XL|PETYME|PINEXEL PR|PROSURIN XL|R-(-)-YM-12617|STRONAZON|TABPHYN MR|TAMFREX XL|TAMSULOSIN HCL|TAMSULOSIN HYDROCHLORIDE|TAMUREX|YM-12617-1|YM-617|YM617";"Small molecule";"4.0";"444.98";"4";"18";"2.34";"99.88";"6";"2";"0";"11";"N";"0.55";"9.93";"9.28";"2.04";"0.47";"2";"MOL";"0";"28";"7";"3";"0";"408.1719";"-1.02";"BASE";"C20H29ClN2O5S";"CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1.Cl";"ZZIZZTHXZRDOFM-XFULWGLBSA-N"
"CHEMBL2103807";"EPETIRIMOD";"851-A|851A|EPETIRIMOD|S-30563";"Small molecule";"2.0";"241.30";"";"";"2.22";"69.62";"5";"1";"0";"2";"N";"0.75";"None";"3.66";"1.82";"1.82";"3";"MOL";"0";"18";"5";"2";"0";"241.1327";"-0.90";"NEUTRAL";"C13H15N5";"CC(C)Cn1cnc2c(N)nc3cccnc3c21";"UCPMSMNKGXUFCC-UHFFFAOYSA-N"
"CHEMBL2103857";"EDIVOXETINE";"EDIVOXETINE|LY-2216684|LY-2216684 HYDROCHLORIDE|LY2216684";"Small molecule";"3.0";"339.41";"";"";"1.52";"59.95";"5";"2";"0";"5";"N";"0.85";"13.40";"8.14";"1.36";"0.55";"1";"MOL";"0";"24";"5";"2";"0";"339.1846";"-0.12";"NEUTRAL";"C18H26FNO4";"COc1ccc(F)cc1C[C@@](O)(C1CCOCC1)[C@@H]1CNCCO1";"CPBHSHYQQLFAPW-ZWKOTPCHSA-N"
"CHEMBL1256842";"NOMIFENSINE MALEATE";"HOE 984|HOE-984|HOSTALIVAL|Merital|NOMIFENSINE HYDROGEN MALEATE|NOMIFENSINE MALEATE|NSC-289114|PSICRONIZER";"Small molecule";"4.0";"354.41";"25";"55";"2.85";"29.26";"2";"1";"0";"1";"Y";"0.77";"None";"8.80";"2.62";"1.21";"2";"MOL";"0";"18";"2";"2";"0";"238.1470";"0.22";"BASE";"C20H22N2O4";"CN1Cc2c(N)cccc2C(c2ccccc2)C1.O=C(O)/C=C\C(=O)O";"GEOCVSMCLVIOEV-BTJKTKAUSA-N"
"CHEMBL1200468";"MALATHION";"8059HC|Cythion|DERBAC-M|ENT 17,034|ENT-17034|MALATHION|Malathion|NSC-6524|OVIDE|Organoderm|Ovide|PRIODERM|QUELLADA-M|SULEO-M";"Small molecule";"4.0";"330.36";"36";"93";"2.12";"71.06";"8";"0";"0";"9";"N";"0.47";"None";"None";"1.86";"1.86";"0";"MOL";"0";"19";"6";"0";"0";"330.0361";"-0.04";"NEUTRAL";"C10H19O6PS2";"CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC";"JXSJBGJIGXNWCI-UHFFFAOYSA-N"
"CHEMBL176687";"ACESULFAME";"ACESULFAME|Acesulfame";"Small molecule";"3.0";"163.15";"3";"8";"-0.72";"72.47";"4";"1";"0";"0";"N";"0.51";"3.02";"None";"-0.55";"-1.49";"0";"MOL";"0";"10";"5";"1";"0";"162.9939";"0.01";"ACID";"C4H5NO4S";"CC1=CC(=O)NS(=O)(=O)O1";"YGCFIWIQZPHFLU-UHFFFAOYSA-N"
"CHEMBL57997";"T-62";"T-62";"Small molecule";"2.0";"291.80";"10";"33";"4.09";"43.09";"3";"1";"0";"2";"N";"0.85";"None";"None";"5.39";"5.39";"2";"MOL";"0";"19";"2";"2";"0";"291.0485";"-1.41";"NEUTRAL";"C15H14ClNOS";"Nc1sc2c(c1C(=O)c1ccc(Cl)cc1)CCCC2";"OTZVBZFYMFTYKH-UHFFFAOYSA-N"
"CHEMBL19449";"IBUDILAST";"AV-411|AV411|IBUDILAST|KETAS|MN-166";"Small molecule";"3.0";"230.31";"33";"78";"3.30";"34.37";"3";"0";"0";"3";"N";"0.76";"None";"1.85";"3.68";"3.68";"2";"MOL";"0";"17";"3";"0";"0";"230.1419";"-0.71";"NEUTRAL";"C14H18N2O";"CC(C)C(=O)c1c(C(C)C)nn2ccccc12";"ZJVFLBOZORBYFE-UHFFFAOYSA-N"
"CHEMBL424278";"O-CHLOROACETYLCARBAMOYLFUMAGILLOL";"AGM-1470|NSC-642492|O-Chloroacetylcarbamoylfumagillol|TNP-470";"Small molecule";"2.0";"401.89";"94";"131";"2.55";"89.69";"6";"1";"0";"6";"N";"0.42";"9.71";"None";"2.24";"2.24";"0";"MOL";"0";"27";"7";"1";"0";"401.1605";"2.35";"NEUTRAL";"C19H28ClNO6";"CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C";"MSHZHSPISPJWHW-PVDLLORBSA-N"
"CHEMBL193";"NIFEDIPINE";"ADALAT A.R.|ADALAT CC|ADALAT IC|ADALAT LA 20|ADALAT LA 30|ADALAT LA 60|ADALAT RET|ADALATE LP|ADANIF XL|ADIPINE MR 10|ADIPINE MR 20|ADIPINE XL|AFEDITAB CR|ANGIOPINE 10|ANGIOPINE 40 LA|ANGIOPINE 5|ANGIOPINE MR 10|ANGIOPINE MR 20|Adalat|BAY A 1040|BAY-A-1040|CALANIF|CALCHAN MR 10|CALCHAN MR 20|CALCILAT|CARDILATE MR|CORACTEN|CORACTEN SR|CORACTEN XL|CORODAY MR|FORTIPINE LA40|GENALAT 10 RET|GENALAT 20 RET|HYPOLAR RET 10|HYPOLAR RET 20|HYPOLAR XL 30|KENTIPINE|KENTIPINE MR 10|KENTIPINE MR 20|NEOZIPINE XL|NIFE-WOLFF|NIFEDIPINE|NIFEDIPINE HYDROCHLORIDE|NIFEDIPINE SLOW RELEASE|NIFEDIPINUM|NIFEDIPRESS MR 10|NIFEDIPRESS MR 20|NIFEDOTARD 20 MR|NIFELEASE|NIFENSAR XL|NIFOPRESS MR|NIFOPRESS RET|NIMODREL MR 10|NIMODREL MR 20|NIMODREL XL|NIVATEN RET|NSC-757242|PROCARDIA XL|Procardia|SLOFEDIPINE XL 30|SLOFEDIPINE XL 60|TENSIPINE MR 10|TENSIPINE MR 20|UNIPINE XL|VALNI 20 RET|VALNI XL|VASAD";"Small molecule";"4.0";"346.34";"287";"3198";"2.18";"107.77";"7";"1";"0";"4";"N";"0.51";"None";"None";"1.82";"1.82";"1";"MOL";"0";"25";"8";"1";"0";"346.1165";"-0.72";"NEUTRAL";"C17H18N2O6";"COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]";"HYIMSNHJOBLJNT-UHFFFAOYSA-N"
"CHEMBL273575";"NOMIFENSINE";"LINAMIPHEN|NOMIFENSIN|NOMIFENSINE";"Small molecule";"4.0";"238.33";"43";"186";"2.85";"29.26";"2";"1";"0";"1";"Y";"0.77";"None";"8.80";"2.62";"1.21";"2";"MOL";"0";"18";"2";"2";"0";"238.1470";"0.22";"BASE";"C16H18N2";"CN1Cc2c(N)cccc2C(c2ccccc2)C1";"XXPANQJNYNUNES-UHFFFAOYSA-N"
"CHEMBL312448";"XYLOMETAZOLINE";"BALMINIL|XYLOMETAZOLINE";"Small molecule";"4.0";"244.38";"31";"68";"3.15";"24.39";"2";"1";"0";"2";"N";"0.85";"None";"10.29";"3.78";"1.49";"1";"MOL";"0";"18";"2";"1";"0";"244.1939";"-0.34";"BASE";"C16H24N2";"Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1";"HUCJFAOMUPXHDK-UHFFFAOYSA-N"
"CHEMBL2062335";"METOPROLOL TARTRATE";"ARBRALENE|BELOC|BELOC COR|BETALOC|BETALOC S.A.|CGP-2175E|LOPRESOR|LOPRESOR SR|Lopressor|MEPRANIX 100|MEPRANIX 50|METOPROLOL HEMITARTRATE|METOPROLOL TARTRATE|METROPRESS|NSC-757105|PRELIS|SELOKEN|SELOPRAL|TENSOMEX|TOPROL XL";"Small molecule";"4.0";"684.82";"20";"34";"1.61";"50.72";"4";"2";"0";"9";"N";"0.71";"None";"9.67";"1.76";"-0.47";"1";"MOL";"0";"19";"4";"2";"0";"267.1834";"-0.38";"BASE";"C34H56N2O12";"COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1.O=C(O)C(O)C(O)C(=O)O";"YGULWPYYGQCFMP-UHFFFAOYSA-N"
"CHEMBL11298";"SERINE";"L-(-)-SERINE|L-SERINE|NSC-118365|SERINE";"Small molecule";"3.0";"105.09";"25";"47";"-1.61";"83.55";"3";"3";"0";"2";"N";"0.39";"2.03";"8.93";"-3.89";"-3.90";"0";"MOL";"0";"7";"4";"4";"0";"105.0426";"1.41";"ZWITTERION";"C3H7NO3";"N[C@@H](CO)C(=O)O";"MTCFGRXMJLQNBG-REOHCLBHSA-N"
"CHEMBL29411";"THYMOL";"3-HYDROXY-P-CYMENE|APIGUARD|EFTAB|FEMA NO. 3066|GPPE MTHWSH TAB|LISTERINE|NSC-11215|NSC-47821|NSC-49142|P-CYMEN-3-OL|SOTOL|TELLODONT|TELLORA|THYME CAMPHOR|THYMOL|THYMOLUM|VALDA";"Small molecule";"4.0";"150.22";"75";"281";"2.82";"20.23";"1";"1";"0";"1";"Y";"0.65";"10.59";"None";"3.43";"3.43";"1";"MOL";"0";"11";"1";"1";"0";"150.1045";"0.35";"NEUTRAL";"C10H14O";"Cc1ccc(C(C)C)c(O)c1";"MGSRCZKZVOBKFT-UHFFFAOYSA-N"
"CHEMBL1200821";"PROPYLIODONE";"A. G. 33-107|DIONOSIL AQUEOUS|DIONOSIL OILY|Dionosil|NSC-97103|PROPYLIODONE|PROPYLIODONUM";"Small molecule";"4.0";"447.01";"";"";"2.01";"48.30";"4";"0";"0";"4";"N";"0.52";"None";"None";"3.13";"3.13";"1";"MOL";"0";"16";"4";"0";"0";"446.8828";"-0.50";"NEUTRAL";"C10H11I2NO3";"CCCOC(=O)Cn1cc(I)c(=O)c(I)c1";"ROSXARVHJNYYDO-UHFFFAOYSA-N"
"CHEMBL1201225";"IODINE";"IODINE|IODINE MILD|IODINE STRONG|IODIUM|IODUM|JODOSAN|NSC-42355|TEGODYNE";"Small molecule";"4.0";"253.81";"1";"14";"1.77";"0.00";"0";"0";"0";"0";"Y";"0.58";"None";"None";"1.36";"1.36";"0";"MOL";"0";"2";"0";"0";"0";"253.8089";"-0.41";"None";"I2";"II";"PNDPGZBMCMUPRI-UHFFFAOYSA-N"
"CHEMBL607710";"CHLORPHENESIN CARBAMATE";"CHLORPHENESIN|CHLORPHENESIN CARBAMATE|Maolate|NSC-6401|NSC-82943|U-19,646|U-19646";"Small molecule";"4.0";"245.66";"8";"15";"1.18";"81.78";"4";"2";"0";"5";"N";"0.82";"13.61";"None";"1.21";"1.21";"1";"MOL";"0";"16";"5";"3";"0";"245.0455";"-0.19";"NEUTRAL";"C10H12ClNO4";"NC(=O)OCC(O)COc1ccc(Cl)cc1";"SKPLBLUECSEIFO-UHFFFAOYSA-N"
"CHEMBL521589";"BAMBUTEROL";"BAMBUTEROL";"Small molecule";"3.0";"367.45";"139";"386";"2.23";"91.34";"6";"2";"0";"5";"N";"0.83";"13.91";"9.52";"1.40";"-0.70";"1";"MOL";"0";"26";"8";"2";"0";"367.2107";"-0.24";"BASE";"C18H29N3O5";"CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CNC(C)(C)C)c1";"ANZXOIAKUNOVQU-UHFFFAOYSA-N"
"CHEMBL563";"FLURBIPROFEN";"Ansaid|BTS 18,322|BTS-18322|CEBUTID|FLUBIPROFEN|FLURBIPROFEN|FROBEN|FROBEN SR|NSC-757037|Ocufen|STREFEN|TRANSACT|U-27,182|U-27182";"Small molecule";"4.0";"244.26";"243";"966";"3.68";"37.30";"1";"1";"0";"3";"N";"0.89";"4.42";"None";"3.94";"1.07";"2";"MOL";"0";"18";"2";"1";"0";"244.0900";"-0.43";"ACID";"C15H13FO2";"CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1";"SYTBZMRGLBWNTM-UHFFFAOYSA-N"
"CHEMBL1200446";"TRIPELENNAMINE HYDROCHLORIDE";"AZARON|DEHISTIN|NSC-409943|PBZ-SR|PYRIBENZAMINE|TRIPELENNAMINE HCL|TRIPELENNAMINE HYDROCHLORIDE|Tripelennamine chloride|VETIBENZAMINA";"Small molecule";"4.0";"291.83";"19";"22";"2.65";"19.37";"3";"0";"0";"6";"N";"0.79";"None";"8.76";"3.20";"1.82";"2";"MOL";"0";"19";"3";"0";"0";"255.1735";"-1.23";"BASE";"C16H22ClN3";"CN(C)CCN(Cc1ccccc1)c1ccccn1.Cl";"FSSICIQKZGUEAE-UHFFFAOYSA-N"
"CHEMBL6";"INDOMETHACIN";"ACONIP|ARTRACIN|ARTRACIN SR|BERLIND 75 RET|DURAMETACIN|FLEXIN-25 CONTINUS|FLEXIN-50 CONTINUS|FLEXIN-75 CONTINUS|IMBRILON|INDO-LEMMON|INDO-PAED|INDOCID RET|INDOCID-R|INDOCIN SR|INDODERM|INDOFLEX|INDOLAR|INDOLAR SR|INDOMAX-25|INDOMAX-75 SR|INDOMETACIN|INDOMETACIN FARNESIL|INDOMETACINUM|INDOMETHACIN|INDOMOD|INDOPTOL|INDOTARD MR 75|Indocin|LEDMECIN|MAXIMET SR|MOBILAN|NSC-757061|NSC-77541|PARDELPRIN MR|REUMACIDE|RHEUMACIN LA|RIMACID|SLO-INDO|TIVORBEX";"Small molecule";"4.0";"357.79";"333";"7267";"3.93";"68.53";"4";"1";"0";"4";"N";"0.77";"3.79";"None";"3.53";"0.26";"3";"MOL";"0";"25";"5";"1";"0";"357.0768";"-0.72";"ACID";"C19H16ClNO4";"COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1";"CGIGDMFJXJATDK-UHFFFAOYSA-N"
"CHEMBL219568";"GUANINE";"2-AMINOHYPOXANTHINE|C.I. NO. 75170 (GUANINE)|CI 75170|GUANINE|VALACYCLOVIR HYDROCHLORIDE, GUANINE-|VALGANCICLOVIR HYDROCHLORIDE IMPURITY B";"Small molecule";"3.0";"151.13";"16";"46";"-0.77";"100.45";"4";"3";"0";"0";"N";"0.46";"9.38";"0.96";"-1.15";"-1.15";"2";"MOL";"0";"11";"6";"4";"0";"151.0494";"-0.06";"NEUTRAL";"C5H5N5O";"Nc1nc2[nH]cnc2c(=O)[nH]1";"UYTPUPDQBNUYGX-UHFFFAOYSA-N"
"CHEMBL1436";"CEFUROXIME";"640/359|CEFUROXIME|CEFUROXIME ACID|Cefuroxime|Cefuroximine|Kefurox|Zinacef";"Small molecule";"4.0";"424.39";"135";"1433";"-0.54";"173.76";"9";"3";"0";"7";"N";"0.30";"2.96";"None";"-0.90";"-4.38";"1";"MOL";"0";"29";"12";"4";"1";"424.0689";"0.09";"ACID";"C16H16N4O8S";"CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1";"JFPVXVDWJQMJEE-IZRZKJBUSA-N"
"CHEMBL57";"NEVIRAPINE";"BIRG 0587|BIRG-0587|NEVIRAPINE|NEVIRAPINE ANHYDROUS|NEVIRAPINE TEVA|NEVIRAPINE, ANHYDROUS|NEVIRAPINUM ANHYDROUS|NSC-641530|VIRAMUNE XR|Viramune";"Small molecule";"4.0";"266.30";"193";"3556";"2.65";"58.12";"4";"1";"0";"1";"N";"0.86";"None";"3.28";"2.49";"2.49";"2";"MOL";"0";"20";"5";"1";"0";"266.1168";"-0.25";"NEUTRAL";"C15H14N4O";"Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1";"NQDJXKOVJZTUJA-UHFFFAOYSA-N"
"CHEMBL1200935";"DARIFENACIN HYDROBROMIDE";"DARIFENACIN HBR|DARIFENACIN HYDROBROMIDE|EMSELEX|Enablex|UK-88525-04 (HBR)|UK-88525-04 (HYDROBROMIDE)";"Small molecule";"4.0";"507.47";"4";"20";"3.96";"55.56";"3";"1";"0";"7";"N";"0.62";"None";"10.11";"4.54";"1.90";"3";"MOL";"0";"32";"4";"2";"0";"426.2307";"-0.56";"BASE";"C28H31BrN2O2";"Br.NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1";"UQAVIASOPREUIT-VQIWEWKSSA-N"
"CHEMBL603469";"LESTAURTINIB";"A-154475|A-154475.0|CEP-701|Cep-701|KT-555|KT-5555|KT5555|LESTAURTINIB|Lestaurtinib|SP-924|SP924|SPM-924";"Small molecule";"3.0";"439.47";"1073";"1776";"3.47";"88.65";"6";"3";"0";"1";"N";"0.37";"12.26";"None";"2.86";"2.86";"5";"MOL";"0";"33";"7";"3";"0";"439.1532";"1.14";"NEUTRAL";"C26H21N3O4";"C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O";"UIARLYUEJFELEN-LROUJFHJSA-N"
"CHEMBL460026";"ICOSAPENT";"ALL-CIS-FATTY ACID 20:5 OMEGA-3|C20:5 (N-3)|EICOSAPENTAENOATE|EICOSAPENTAENOIC ACID|EICOSAPENTAENOIC ACID (C20:5 N3)|EPA 45G|ICOSAPENT|INCROMEGA E 7010SR|OMEGA-3 MARINE TRIGLYCERIDES|ROPUFA 70|TIMNODONIC ACID";"Small molecule";"3.0";"302.46";"33";"54";"5.99";"37.30";"1";"1";"1";"13";"N";"0.33";"4.82";"None";"6.23";"3.69";"0";"MOL";"0";"22";"2";"1";"1";"302.2246";"1.12";"ACID";"C20H30O2";"CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O";"JAZBEHYOTPTENJ-JLNKQSITSA-N"
"CHEMBL284092";"GEPIRONE";"Ariza|BMY-13805|GEPIRONE|ORG-13011|Variza";"Small molecule";"2.0";"359.47";"16";"50";"1.55";"69.64";"6";"0";"0";"6";"N";"0.57";"None";"7.62";"1.35";"0.93";"1";"MOL";"0";"26";"7";"0";"0";"359.2321";"-1.31";"NEUTRAL";"C19H29N5O2";"CC1(C)CC(=O)N(CCCCN2CCN(c3ncccn3)CC2)C(=O)C1";"QOIGKGMMAGJZNZ-UHFFFAOYSA-N"
"CHEMBL1237055";"HYDROMORPHONE HYDROCHLORIDE";"DIHYDROMORPHINONE HYDROCHLORIDE|DILAUDID-HP|Dilaudid|EXALGO|HYDROMORPHONE HCL|HYDROMORPHONE HYDROCHLORIDE|HYDROMORPHONE HYDROCHLORIDE CII|Hydromorphone Hydrochloride|NSC-117862|PALLADONE|PALLADONE-SR";"Small molecule";"4.0";"321.80";"2";"10";"1.63";"49.77";"4";"1";"0";"0";"N";"0.79";"10.11";"8.59";"1.62";"0.58";"1";"MOL";"0";"21";"4";"1";"0";"285.1365";"2.07";"BASE";"C17H20ClNO3";"CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5.Cl";"XHILEZUETWRSHC-NRGUFEMZSA-N"
"CHEMBL1200912";"PHENTERMINE HYDROCHLORIDE";"ADIPEX-P|Fastin|LOMAIRA|NSC-44090|OBESTIN-30|OBY-TRIM|ONA-MAST|PHENTERMINE HCL|PHENTERMINE HYDROCHLORIDE|PHENTERMINE HYDROCHLORIDE CIV|SUPRENZA|TORA|WILPO|ZANTRYL";"Small molecule";"4.0";"185.70";"2";"5";"1.97";"26.02";"1";"1";"0";"2";"Y";"0.68";"None";"10.25";"2.08";"-0.55";"1";"MOL";"0";"11";"1";"2";"0";"149.1204";"0.11";"BASE";"C10H16ClN";"CC(C)(N)Cc1ccccc1.Cl";"NCAIGTHBQTXTLR-UHFFFAOYSA-N"
"CHEMBL135400";"ZOPICLONE";"AMOBAN|IMOVANE|NSC-758463|RP 27267|RP-27267|ZILEZE 3.75|ZILEZE 7.5|ZIMOVANE|ZIMOVANE LS|ZOPICLONE";"Small molecule";"4.0";"388.82";"38";"562";"1.57";"91.76";"7";"0";"0";"2";"N";"0.77";"8.04";"6.86";"0.52";"0.59";"2";"MOL";"0";"27";"9";"0";"0";"388.1051";"-0.99";"NEUTRAL";"C17H17ClN6O3";"CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1";"GBBSUAFBMRNDJC-UHFFFAOYSA-N"
"CHEMBL1200781";"CITALOPRAM HYDROBROMIDE";"CIPRAMIL|CITALOPRAM (AS HYDROBROMIDE)|CITALOPRAM HBR|CITALOPRAM HYDROBROMIDE|Celexa|LU 10-171-B|LU-10-171-B|NSC-758684|PAXORAN";"Small molecule";"4.0";"405.31";"28";"59";"3.81";"36.26";"3";"0";"0";"5";"N";"0.84";"None";"9.78";"3.76";"1.41";"2";"MOL";"0";"24";"3";"0";"0";"324.1638";"-0.47";"BASE";"C20H22BrFN2O";"Br.CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21";"WIHMBLDNRMIGDW-UHFFFAOYSA-N"
"CHEMBL991";"STAVUDINE";"BMY-27857|D-4T|D4T|NSC-163661|NSC-759897|SANILVUDINE|STAVUDINE|STAVUDINE (D4T)|STAVUDINE (DT4)|STAVUDINUM|ZERIT XR|Zerit|d4T";"Small molecule";"4.0";"224.22";"251";"1451";"-0.71";"84.32";"5";"2";"0";"2";"N";"0.65";"9.95";"None";"-0.23";"-0.23";"1";"MOL";"0";"16";"6";"2";"0";"224.0797";"0.95";"NEUTRAL";"C10H12N2O4";"Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O";"XNKLLVCARDGLGL-JGVFFNPUSA-N"
"CHEMBL501174";"LYCOPENE";"(ALL-E)-LYCOPENE|(ALL-TRANS)-LYCOPENE|AEC LYCOPENE|ATERONON|BLAKESLEA TRISPORA|CI 75125|E-160D(III)|E160d|FEMA NO. 4110|INS NO.160D(III)|INS-160D(III)|LYCOPENE|LYCOPENE FROM BLAKESLEA TRISPORA|LYCOPENE PREPARATION|LYCORED|MEXORYL SAQ|NSC-407322|REDIVIVO|SOLANORUBIN|TOMAT-O-RED|TOMATO LYCOPENE";"Small molecule";"3.0";"536.89";"13";"46";"12.94";"0.00";"0";"0";"2";"16";"N";"0.14";"None";"None";"11.93";"11.93";"0";"MOL";"0";"40";"0";"0";"2";"536.4382";"1.08";"None";"C40H56";"CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCC=C(C)C";"OAIJSZIZWZSQBC-GYZMGTAESA-N"
"CHEMBL10878";"AGOMELATINE";"AGOMELATINE|S-20098|S20098|THYMANAX|VALDOXAN";"Small molecule";"4.0";"243.31";"23";"169";"2.53";"38.33";"2";"1";"0";"4";"N";"0.90";"None";"None";"2.04";"2.04";"2";"MOL";"0";"18";"3";"1";"0";"243.1259";"-0.52";"NEUTRAL";"C15H17NO2";"COc1ccc2cccc(CCNC(C)=O)c2c1";"YJYPHIXNFHFHND-UHFFFAOYSA-N"
"CHEMBL953";"ENTACAPONE";"COMTESS|Comtan|ENTACAPONE|ENTACAPONE ORION|ENTACAPONE TEVA|OR-611";"Small molecule";"4.0";"305.29";"49";"224";"1.78";"127.70";"6";"2";"0";"5";"N";"0.28";"6.09";"None";"1.63";"0.38";"1";"MOL";"0";"22";"8";"2";"0";"305.1012";"-0.89";"ACID";"C14H15N3O5";"CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1";"JRURYQJSLYLRLN-BJMVGYQFSA-N"
"CHEMBL429";"LABETALOL";"AH-5158A FREE BASE|IBIDOMIDE|LABETALOL|Labetalol|Normodyne|Normozide|SCH-15719W FREE BASE|Trandate";"Small molecule";"4.0";"328.41";"160";"2228";"2.14";"95.58";"4";"4";"0";"8";"N";"0.60";"8.05";"9.80";"1.89";"1.26";"2";"MOL";"0";"24";"5";"5";"0";"328.1787";"-0.21";"BASE";"C19H24N2O3";"CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1";"SGUAFYQXFOLMHL-UHFFFAOYSA-N"
"CHEMBL859";"OXYPURINOL";"NSC-76239|OXIPURINOL|OXYPURINOL|Oxypurinol";"Small molecule";"4.0";"152.11";"9";"22";"-0.24";"94.92";"5";"3";"0";"0";"N";"0.48";"8.20";"1.19";"0.41";"0.34";"2";"MOL";"0";"11";"6";"3";"0";"152.0334";"-1.57";"NEUTRAL";"C5H4N4O2";"Oc1nc(O)c2cn[nH]c2n1";"HXNFUBHNUDHIGC-UHFFFAOYSA-N"
"CHEMBL217092";"SARACATINIB";"AZ-10353926|AZD-0530|AZD0530|SARACATINIB|Saracatinib";"Small molecule";"3.0";"542.04";"933";"2399";"3.94";"90.44";"10";"1";"1";"8";"N";"0.45";"12.61";"7.79";"3.20";"2.66";"3";"MOL";"0";"38";"10";"1";"1";"541.2092";"-0.68";"NEUTRAL";"C27H32ClN5O5";"CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1";"OUKYUETWWIPKQR-UHFFFAOYSA-N"
"CHEMBL1393";"SPIRONOLACTONE";"ABBOLACTONE|Aldactone|CAROSPIR|DIATENSEC|GX SPIRONOL|LARACTONE|NSC-150399|SC-9420|SPIRETIC|SPIROCTAN 100|SPIROCTAN 25|SPIROCTAN 50|SPIRONOLACTONE|SPIRONOLACTONE CEVA|SPIRONOLACTONUM|SPIROSPARE 100|SPIROSPARE 25|Spironolactone|VEROSPIRONE";"Small molecule";"4.0";"416.58";"163";"900";"4.85";"60.44";"5";"0";"0";"1";"N";"0.57";"None";"None";"3.64";"3.64";"0";"MOL";"0";"29";"4";"0";"0";"416.2021";"2.25";"NEUTRAL";"C24H32O4S";"CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12";"LXMSZDCAJNLERA-ZHYRCANASA-N"
"CHEMBL181";"DIAZOXIDE";"DIAZOXIDE|DIAZOXIDUM|EUDEMINE|EUDEMINE INJECTION|Eudimine|HYPERSTAT|HYPERTONALUM|Mutabase|NSC-64198|NSC-76130|Proglycem|SCH 6783|SCH-6783|SRG 95213|SRG-95213";"Small molecule";"4.0";"230.68";"177";"611";"1.68";"58.53";"3";"1";"0";"0";"Y";"0.74";"6.66";"0.92";"1.13";"0.53";"1";"MOL";"0";"14";"4";"1";"0";"229.9917";"-1.38";"NEUTRAL";"C8H7ClN2O2S";"CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1";"GDLBFKVLRPITMI-UHFFFAOYSA-N"
"CHEMBL692";"GLYCERIN";"E-422|E422|FEMA NO. 2525|GLYCERIN|GLYCERIN,ANHYDROUS|GLYCERINUM|GLYCEROL|GLYCEROL 85%|GLYCEROLUM|GLYCOGELATIN|Glycerin|Glycerol|INS NO.422|INS-422|KEYBELLS|M 314429|MONOCTANOIN COMPONENT D|Monoctanoin Component D|NIROLEX|NSC-9230|Ophthalgan|Optim|Osmoglyn|PZN 7474853|SENOKOT DIRECT RELIEF|TIXYLIX BABY|TIXYLIX TODDLER|TRYHYDROXYPROPANE|WATERHOUSE";"Small molecule";"4.0";"92.09";"16";"22";"-1.67";"60.69";"3";"3";"0";"2";"N";"0.38";"13.61";"None";"-1.84";"-1.84";"0";"MOL";"0";"6";"3";"3";"0";"92.0473";"1.06";"NEUTRAL";"C3H8O3";"OCC(O)CO";"PEDCQBHIVMGVHV-UHFFFAOYSA-N"
"CHEMBL1561";"MIGLITOL";"BAY M 1099|BAY-M-1099|Diastabol|Glyset|MIGLITOL|NSC-758702";"Small molecule";"4.0";"207.23";"44";"181";"-3.26";"104.39";"6";"5";"0";"3";"N";"0.33";"12.90";"7.60";"-3.19";"-3.60";"0";"MOL";"0";"14";"6";"5";"0";"207.1107";"1.65";"NEUTRAL";"C8H17NO5";"OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO";"IBAQFPQHRJAVAV-ULAWRXDQSA-N"
"CHEMBL1200398";"BUTOCONAZOLE NITRATE";"BUTOCONAZOLE NITRATE|FEMSTAT 3|Femstat|GYNAZOLE-1|Gynazole|RS-35887|RS-35887-00-10-3";"Small molecule";"4.0";"474.80";"43";"127";"6.64";"17.82";"3";"0";"1";"7";"N";"0.41";"None";"6.51";"6.55";"6.51";"3";"MOL";"0";"25";"2";"0";"1";"410.0178";"-1.15";"NEUTRAL";"C19H18Cl3N3O3S";"Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1.O=[N+]([O-])O";"ZHPWRQIPPNZNML-UHFFFAOYSA-N"
"CHEMBL1200410";"PROCARBAZINE HYDROCHLORIDE";"IBENZMETHYZINE HYDROCHLORIDE|Matulane|NATULAN|NCI-C 01810|NCI-C-01810|NSC-77213|PROCARBAZINE HCL|PROCARBAZINE HYDROCHLORIDE|PROCARBAZINI HYDROCHLORIDUM|RO 4-646711|RO-4-6467 HYDROCHLORIDE|Ro-4-6467/1";"Small molecule";"4.0";"257.76";"92";"103";"1.05";"53.16";"3";"3";"0";"5";"N";"0.65";"None";"5.56";"0.99";"0.98";"1";"MOL";"0";"16";"4";"3";"0";"221.1528";"-1.04";"NEUTRAL";"C12H20ClN3O";"CNNCc1ccc(C(=O)NC(C)C)cc1.Cl";"DERJYEZSLHIUKF-UHFFFAOYSA-N"
"CHEMBL797";"PHENSUXIMIDE";"1-METHYL-3-PHENYLSUCCINIMIDE|EPIMID|LIFENE|MILONTON|MIRONTIN|Milontin|N-METHYL-3-PHENYLPYRROLIDINEDIONE|NSC-760079|PHENSUXIMID|PHENSUXIMIDE|PM-334|Phensuximide|RACEMIC PHENSUXIMIDE|SUCCITIMAL";"Small molecule";"4.0";"189.21";"11";"29";"1.16";"37.38";"2";"0";"0";"1";"Y";"0.62";"None";"None";"0.91";"0.91";"1";"MOL";"0";"14";"3";"0";"0";"189.0790";"-0.18";"NEUTRAL";"C11H11NO2";"CN1C(=O)CC(c2ccccc2)C1=O";"WLWFNJKHKGIJNW-UHFFFAOYSA-N"
"CHEMBL1187417";"BENZALKONIUM";"BENZALKONIUM|BENZALKONIUM CATION|BENZALKONIUM ION";"Small molecule";"4.0";"318.57";"3";"5";"6.57";"0.00";"0";"0";"1";"14";"N";"0.27";"None";"None";"3.08";"3.08";"1";"MOL";"0";"23";"1";"0";"1";"318.3155";"0.19";"NEUTRAL";"C22H40N+";"CCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1";"VVZBFOKBSDGVGZ-UHFFFAOYSA-N"
"CHEMBL134561";"ICLAPRIM";"AR-100|ICLAPRIM|RO 48-2622|RO-48-2622|Ro-482622";"Small molecule";"3.0";"354.41";"30";"248";"2.43";"105.51";"7";"2";"0";"5";"N";"0.85";"None";"7.15";"2.49";"2.30";"2";"MOL";"0";"26";"7";"4";"0";"354.1692";"1.08";"NEUTRAL";"C19H22N4O3";"COc1cc(Cc2cnc(N)nc2N)c2c(c1OC)OC(C1CC1)C=C2";"HWJPWWYTGBZDEG-UHFFFAOYSA-N"
"CHEMBL773";"GLYCINE";"AMINOACETIC ACID|FEMA NO. 3287|GLYCINE|GLYCOCOLL|Glycine|Glycolixir|NSC-25936";"Small molecule";"4.0";"75.07";"142";"590";"-0.97";"63.32";"2";"2";"0";"1";"N";"0.42";"2.31";"9.24";"-3.41";"-3.42";"0";"MOL";"0";"5";"3";"3";"0";"75.0320";"0.45";"ZWITTERION";"C2H5NO2";"NCC(=O)O";"DHMQDGOQFOQNFH-UHFFFAOYSA-N"
"CHEMBL1677";"TACRINE HYDROCHLORIDE";"ALZYME|CI-970|Cognex|NSC-72108|TACRINE HCL|TACRINE HYDROCHLORIDE";"Small molecule";"4.0";"234.73";"53";"175";"2.70";"38.91";"2";"1";"0";"0";"Y";"0.71";"None";"8.95";"2.63";"1.25";"2";"MOL";"0";"15";"2";"2";"0";"198.1157";"-0.67";"BASE";"C13H15ClN2";"Cl.Nc1c2c(nc3ccccc13)CCCC2";"ZUFVXZVXEJHHBN-UHFFFAOYSA-N"
"CHEMBL71263";"VADIMEZAN";"AS-1404|ASA-404|ASA404|DMXAA|NSC-640488|VADIMEZAN";"Small molecule";"3.0";"282.30";"34";"150";"3.19";"67.51";"3";"1";"0";"2";"N";"0.73";"3.60";"None";"3.62";"0.28";"3";"MOL";"0";"21";"4";"1";"0";"282.0892";"0.13";"ACID";"C17H14O4";"Cc1ccc2c(=O)c3cccc(CC(=O)O)c3oc2c1C";"XGOYIMQSIKSOBS-UHFFFAOYSA-N"
"CHEMBL593";"DELAVIRDINE";"DELAVIRDINE|Delavirdine|U-90152";"Small molecule";"4.0";"456.57";"49";"636";"2.72";"110.43";"6";"3";"0";"6";"N";"0.53";"9.39";"6.82";"1.02";"0.92";"3";"MOL";"0";"32";"9";"3";"0";"456.1944";"-1.75";"NEUTRAL";"C22H28N6O3S";"CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1";"WHBIGIKBNXZKFE-UHFFFAOYSA-N"
"CHEMBL1540";"PENCICLOVIR";"BRL-39123|Denavir|FENISTIL|NSC-759624|PENCICLOVIR|VECTAVIR";"Small molecule";"4.0";"253.26";"166";"908";"-0.90";"130.31";"8";"4";"0";"5";"N";"0.54";"11.59";"0.94";"-1.08";"-1.08";"2";"MOL";"0";"18";"8";"5";"0";"253.1175";"-0.33";"NEUTRAL";"C10H15N5O3";"Nc1nc(O)c2ncn(CCC(CO)CO)c2n1";"JNTOCHDNEULJHD-UHFFFAOYSA-N"
"CHEMBL38827";"LUMEFANTRINE";"BENFLUMELOL|BENFLUMETOL|CPG-56695|DL-BENFLUMELOL|GNF-PF-1971|LUMEFANTRINE|LUMEFANTRINUM";"Small molecule";"4.0";"528.95";"17";"131";"9.15";"23.47";"2";"1";"2";"10";"N";"0.22";"None";"9.78";"9.19";"6.84";"3";"MOL";"0";"35";"2";"1";"2";"527.1549";"-0.60";"BASE";"C30H32Cl3NO";"CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1";"DYLGFOYVTXJFJP-MYYYXRDXSA-N"
"CHEMBL3183453";"NOVOBIOCIN SODIUM";"Albamycin|NOVOBIOCIN MONOSODIUM SALT|NOVOBIOCIN SODIUM|NOVOBIOCIN, MONOSODIUM SALT|NSC-2382|SODIUM NOVOBIOCIN|Spheromycin|Vulcamycin";"Small molecule";"4.0";"634.61";"5";"11";"3.63";"200.01";"11";"5";"2";"8";"N";"0.18";"5.51";"None";"3.26";"1.36";"3";"MOL";"0";"44";"13";"6";"3";"612.2319";"1.39";"ACID";"C31H35N2NaO11";"CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C.[Na+]";"WWPRGAYLRGSOSU-RNROJPEYSA-M"
"CHEMBL286398";"PROPYLENE GLYCOL";"E-1520|E1520|E490|FEMA NO. 2940|INS NO.1520|INS-1520|ISOPROPYLENE GLYCOL|KILFROST ABC-S|KOLLISOLV PG|METHYL GLYCOL|NSC-69860|PROPYLENE GLYCOL|PROPYLENE GLYCOL (SOLVENT)|PROPYLENE GLYCOL CEFATRIZINE|PROPYLENE GLYCOL DL-FORM|PROPYLENEGLYCOLUM|Sentry Propylene Glycol|Sirlene";"Small molecule";"3.0";"76.10";"117";"685";"-0.64";"40.46";"2";"2";"0";"1";"Y";"0.44";"None";"None";"-0.79";"-0.79";"0";"MOL";"0";"5";"2";"2";"0";"76.0524";"1.11";"NEUTRAL";"C3H8O2";"CC(O)CO";"DNIAPMSPPWPWGF-UHFFFAOYSA-N"
"CHEMBL1972860";"ELESCLOMOL";"ELESCLOMOL|GSK-842879|GSK-842879A|STA-4783";"Small molecule";"3.0";"400.53";"596";"686";"2.05";"64.68";"4";"2";"0";"4";"N";"0.47";"10.90";"None";"2.81";"2.81";"2";"MOL";"0";"27";"6";"2";"0";"400.1028";"-0.38";"NEUTRAL";"C19H20N4O2S2";"CN(NC(=O)CC(=O)NN(C)C(=S)c1ccccc1)C(=S)c1ccccc1";"BKJIXTWSNXCKJH-UHFFFAOYSA-N"
"CHEMBL464";"ETRETINATE";"ACITRETIN RELATED COMPOUND B|ETHYL ETRINOATE|ETRETINATE|NSC-297936|RO 10-9359|RO-10-9359|RO-109359|TIGASON|Tegison";"Small molecule";"4.0";"354.49";"19";"81";"5.65";"35.53";"3";"0";"1";"7";"N";"0.36";"None";"None";"6.32";"6.32";"1";"MOL";"0";"26";"3";"0";"1";"354.2195";"1.10";"NEUTRAL";"C23H30O3";"CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)cc(OC)c(C)c1C";"HQMNCQVAMBCHCO-DJRRULDNSA-N"
"CHEMBL1201119";"LIOTHYRONINE SODIUM";"BASOPROCIN|CYNOMEL|CYTOBIN|Cytomel|IBIOTHYRON|L-TRIIODOTHYRONINE HYDROCHLORIDE|L-TRIIODOTHYRONINE SODIUM SALT|LIOTHYRONINE HYDROCHLORIDE|LIOTHYRONINE SODIUM|LIOTHYRONINE SODIUM SALT|LIOTRIX (T3)|LYOTHYRONIN|NSC-758175|NSC-80774|RATHYRONINE HYDROCHLORIDE, (S)-|RATHYRONINE SODIUM, (S)-|T3 (LIOTRIX)|T3 SODIUM SALT|TERTROXIN|THYBON|TRIIODOTHYRONINE|TRIIODOTHYRONINE SODIUM SALT|TRIIODOTHYRONINE SODIUM, LEVO|TRIIODOTHYRONINE,EVANS|TRIOSTAT";"Small molecule";"4.0";"672.96";"28";"39";"3.95";"92.78";"4";"3";"1";"5";"N";"0.43";"0.30";"9.48";"2.80";"2.76";"2";"MOL";"0";"23";"5";"4";"1";"650.7901";"0.63";"ZWITTERION";"C15H11I3NNaO4";"N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)[O-].[Na+]";"SBXXSUDPJJJJLC-YDALLXLXSA-M"
"CHEMBL580";"LORAZEPAM";"ABBLORAZ|Ativan|LORAZ|LORAZEPAM|LORAZEPAM CIV|LORAZEPAM INTENSOL|LORAZEPAM PRESERVATIVE FREE|LOREEV XR|NSC-289758|TEMESTA|WY-4036";"Small molecule";"4.0";"321.16";"154";"1043";"3.10";"61.69";"3";"2";"0";"1";"N";"0.85";"10.61";"None";"3.53";"3.53";"2";"MOL";"0";"21";"4";"2";"0";"320.0119";"-0.37";"NEUTRAL";"C15H10Cl2N2O2";"O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O";"DIWRORZWFLOCLC-UHFFFAOYSA-N"
"CHEMBL1533310";"HISTAMINE DIHYDROCHLORIDE";"CEPLENE|HISTAMINE DIHYDROCHLORIDE|HISTAMINE DIHYDROCLORIDE|HISTAMINE HYDROCHLORIDE|HISTAMINUM HYDROCHLORICUM|NSC-257873|PEREMIN";"Small molecule";"4.0";"184.07";"39";"109";"-0.09";"54.70";"2";"2";"0";"2";"Y";"0.56";"None";"9.58";"-0.70";"-2.85";"1";"MOL";"0";"8";"3";"3";"0";"111.0796";"0.00";"BASE";"C5H11Cl2N3";"Cl.Cl.NCCc1c[nH]cn1";"PPZMYIBUHIPZOS-UHFFFAOYSA-N"
"CHEMBL1475252";"TENATOPRAZOLE";"TENATOPRAZOLE|TU-199|TU199";"Small molecule";"2.0";"346.41";"25";"59";"2.29";"95.98";"6";"1";"0";"5";"N";"0.71";"8.12";"4.77";"2.14";"2.07";"3";"MOL";"0";"24";"7";"1";"0";"346.1100";"-0.79";"NEUTRAL";"C16H18N4O3S";"COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2n1";"ZBFDAUIVDSSISP-UHFFFAOYSA-N"
"CHEMBL1483";"ALBENDAZOLE";"ALBENDAZOLE|ALBENDAZOLUM|ANDAZOL|Albenza|ESKAZOLE|NSC-220008|SK&F 62979|SK&F-62979|Valbazen|ZENTEL|Zental";"Small molecule";"4.0";"265.34";"178";"887";"3.24";"67.01";"4";"2";"0";"4";"N";"0.83";"9.68";"4.21";"3.20";"3.20";"2";"MOL";"0";"18";"5";"2";"0";"265.0885";"-1.49";"NEUTRAL";"C12H15N3O2S";"CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1";"HXHWSAZORRCQMX-UHFFFAOYSA-N"
"CHEMBL1201005";"CEFONICID SODIUM";"CEFONICID DISODIUM SALT|CEFONICID SODIUM|CEFONICIDE SODIUM|Monocid|SK&F D-75073-Z2|SK&F-D-75073-Z2";"Small molecule";"4.0";"586.54";"2";"4";"-0.92";"204.91";"12";"4";"2";"9";"N";"0.17";"-1.32";"None";"-2.52";"-6.86";"2";"MOL";"0";"35";"14";"4";"2";"542.0348";"-0.90";"ACID";"C18H16N6Na2O8S3";"O=C([O-])C1=C(CSc2nnnn2CS(=O)(=O)[O-])CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12.[Na+].[Na+]";"NAXFZVGOZUWLEP-RFXDPDBWSA-L"
"CHEMBL1200648";"ROCURONIUM BROMIDE";"ESMERON|ORG 9426|ORG-9426|ROCURONIUM BROMIDE|Zemuron";"Small molecule";"4.0";"609.69";"8";"28";"4.41";"59.00";"5";"1";"1";"5";"N";"0.32";"None";"7.96";"-0.33";"-1.00";"0";"MOL";"0";"38";"6";"1";"1";"529.4000";"1.53";"NEUTRAL";"C32H53BrN2O4";"C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1.[Br-]";"OYTJKRAYGYRUJK-FMCCZJBLSA-M"
"CHEMBL3184679";"AZD-4547";"ABSK-091|ABSK091|AZD 4547|AZD-4547|AZD4547|KB-74810";"Small molecule";"2.0";"463.58";"290";"293";"3.65";"91.51";"6";"3";"0";"8";"N";"0.47";"None";"9.02";"4.35";"2.73";"3";"MOL";"0";"34";"8";"3";"0";"463.2583";"-0.80";"BASE";"C26H33N5O3";"COc1cc(CCc2cc(NC(=O)c3ccc(N4CC(C)NC(C)C4)cc3)n[nH]2)cc(OC)c1";"VRQMAABPASPXMW-UHFFFAOYSA-N"
"CHEMBL1770";"LEVAMISOLE HYDROCHLORIDE";"ASCARIDIL|Ergamisol|KETRAX|L-NARPENOL|LEVAMISOLE HCL|LEVAMISOLE HYDROCHLORIDE|LEVAMISOLI HYDROCHLORIDUM|NSC-177023|R 12,564|R 12654|R-12564|SOLASKIL|SPARTAKON L|TETRAMISOLE HYDROCHLORIDE, (S)-";"Small molecule";"4.0";"240.76";"70";"103";"2.15";"15.60";"3";"0";"0";"1";"Y";"0.70";"None";"6.98";"2.36";"2.22";"1";"MOL";"0";"14";"2";"0";"0";"204.0721";"-0.47";"NEUTRAL";"C11H13ClN2S";"Cl.c1ccc([C@H]2CN3CCSC3=N2)cc1";"LAZPBGZRMVRFKY-HNCPQSOCSA-N"
"CHEMBL590";"MENADIONE";"1,4-NAPHTHALENEDIONE, 2-METHYL|Kappaxin|Kayquinone|MENADIONE|MENAPHTHENE|MENAPHTHONE|Menadione|NSC-4170|VITAMIN K 3|VITAMIN K3|Vitamin K 3";"Small molecule";"4.0";"172.18";"198";"529";"2.01";"34.14";"2";"0";"0";"0";"Y";"0.60";"None";"None";"1.89";"1.89";"1";"MOL";"0";"13";"2";"0";"0";"172.0524";"1.10";"NEUTRAL";"C11H8O2";"CC1=CC(=O)c2ccccc2C1=O";"MJVAVZPDRWSRRC-UHFFFAOYSA-N"
"CHEMBL539423";"SPARSENTAN";"PS-433540|PS433540|RE-021|SPARSENTAN|Sparsentan";"Small molecule";"3.0";"592.76";"6";"9";"6.54";"114.10";"7";"1";"2";"12";"N";"0.26";"5.69";"3.52";"6.06";"5.17";"3";"MOL";"0";"42";"9";"1";"2";"592.2719";"-0.82";"ACID";"C32H40N4O5S";"CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1";"WRFHGDPIDHPWIQ-UHFFFAOYSA-N"
"CHEMBL3184437";"DICHLOROBENZYL ALCOHOL";"DICHLOROBENZYL ALCOHOL|DYBENAL|NSC-15635|OXICONAZOLE RELATED COMPOUND D|RAPIDOSEPT";"Small molecule";"4.0";"177.03";"5";"8";"2.49";"20.23";"1";"1";"0";"1";"Y";"0.70";"None";"None";"2.41";"2.41";"1";"MOL";"0";"10";"1";"1";"0";"175.9796";"-0.78";"NEUTRAL";"C7H6Cl2O";"OCc1ccc(Cl)cc1Cl";"DBHODFSFBXJZNY-UHFFFAOYSA-N"
"CHEMBL14";"CARBACHOL";"CARBACHOL|CARBACHOL CHLORIDE|CARBACHOLINE CHLORIDE|CARBAMOYLCHOLINE CHLORIDE|CARBASTAT|Carbachol|Carbacholine chloride|DORYL|MIOSTAT|NSC-32865";"Small molecule";"4.0";"182.65";"157";"1314";"-0.21";"52.32";"2";"1";"0";"3";"Y";"0.56";"None";"None";"-4.55";"-4.55";"0";"MOL";"0";"10";"4";"2";"0";"147.1128";"1.00";"NEUTRAL";"C6H15ClN2O2";"C[N+](C)(C)CCOC(N)=O.[Cl-]";"AIXAANGOTKPUOY-UHFFFAOYSA-N"
"CHEMBL1449676";"ORNIDAZOLE";"NSC-95075|ORNIDAZOLE|RO 7-0207|RO-7-0207|RO-70207|TIBERAL";"Small molecule";"4.0";"219.63";"29";"77";"0.70";"81.19";"5";"1";"0";"4";"N";"0.46";"13.86";"3.02";"0.26";"0.26";"1";"MOL";"0";"14";"6";"1";"0";"219.0411";"-1.28";"NEUTRAL";"C7H10ClN3O3";"Cc1ncc([N+](=O)[O-])n1CC(O)CCl";"IPWKIXLWTCNBKN-UHFFFAOYSA-N"
"CHEMBL850";"SPARFLOXACIN";"AT-4140|CI-978|NSC-759641|SPARFLOXACIN|Spara|Zagam";"Small molecule";"4.0";"392.41";"192";"1395";"2.08";"100.59";"6";"3";"0";"3";"N";"0.69";"5.56";"8.79";"-0.07";"-0.07";"2";"MOL";"0";"28";"7";"4";"0";"392.1660";"-0.11";"ZWITTERION";"C19H22F2N4O3";"C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1";"DZZWHBIBMUVIIW-DTORHVGOSA-N"
"CHEMBL178803";"BLONANSERIN";"AD-5423|BLONANSERIN|DSP-5423";"Small molecule";"3.0";"367.51";"5";"18";"4.69";"19.37";"3";"0";"0";"3";"N";"0.78";"None";"7.97";"5.67";"4.98";"2";"MOL";"0";"27";"3";"0";"0";"367.2424";"-1.45";"NEUTRAL";"C23H30FN3";"CCN1CCN(c2cc(-c3ccc(F)cc3)c3c(n2)CCCCCC3)CC1";"XVGOZDAJGBALKS-UHFFFAOYSA-N"
"CHEMBL1200756";"PYRIDOXINE HYDROCHLORIDE";"BENADON|Beesix|COMPLOMENT CONTINUS|Hexa-Betalin|KENT B6|LYPHOMED|NSC-36225|OROVITE COMPLOMENT B6|PYRID-10|PYRID-20|PYRIDOX HCL|PYRIDOX-ROCHE|PYRIDOXINE CHLORIDE|PYRIDOXINE HCL|PYRIDOXINE HYDROCHLORIDE|PYRIDOXINI HYDROCHLORIDUM|PYRIDOXINUM HYDROCHLORICUM|PYRIDOXOL HYDROCHLORIDE|Pyridoxol HCl|VITAL FOODS|VITALIFE|VITAMIN B6|VITAMIN B6 HYDROCHLORIDE";"Small molecule";"4.0";"205.64";"9";"15";"0.08";"73.58";"4";"3";"0";"2";"N";"0.59";"9.40";"5.58";"-0.95";"-0.96";"1";"MOL";"0";"12";"4";"3";"0";"169.0739";"0.64";"NEUTRAL";"C8H12ClNO3";"Cc1ncc(CO)c(CO)c1O.Cl";"ZUFQODAHGAHPFQ-UHFFFAOYSA-N"
"CHEMBL762";"OXYMETAZOLINE";"NASACON|OPERIL|OXYMETAZOLINE|Ocuclear|Oxymetazoline";"Small molecule";"4.0";"260.38";"152";"882";"2.85";"44.62";"3";"2";"0";"2";"Y";"0.86";"10.91";"10.15";"3.03";"1.20";"1";"MOL";"0";"19";"3";"2";"0";"260.1889";"0.26";"BASE";"C16H24N2O";"Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1";"WYWIFABBXFUGLM-UHFFFAOYSA-N"
"CHEMBL404";"TAZOBACTAM";"CL 298,741|CL-298741|NSC-759887|TAZOBACTAM|Tazobactam|YTR-830H";"Small molecule";"4.0";"300.30";"164";"881";"-1.52";"122.46";"7";"1";"0";"3";"N";"0.67";"2.86";"0.75";"-1.40";"-4.89";"1";"MOL";"0";"20";"9";"1";"0";"300.0528";"-0.31";"ACID";"C10H12N4O5S";"C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O";"LPQZKKCYTLCDGQ-WEDXCCLWSA-N"
"CHEMBL1357648";"AMODIAQUINE HYDROCHLORIDE";"AMODIAQUINE HCL|AMODIAQUINE HYDROCHLORIDE|AMODIAQUINI HYDROCHLORIDUM|CAMOQUIN HYDROCHLORIDE|Camoquin|NSC-755863";"Small molecule";"4.0";"464.82";"14";"36";"5.18";"48.39";"4";"2";"1";"6";"N";"0.60";"9.10";"10.17";"3.80";"2.32";"3";"MOL";"0";"25";"4";"2";"1";"355.1451";"-1.16";"BASE";"C20H28Cl3N3O3";"CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O.Cl.Cl.O.O";"YVNAYSHNIILOJS-UHFFFAOYSA-N"
"CHEMBL2355456";"IBUTILIDE FUMARATE";"Corvert|IBUTILIDE FUMARATE|U-70226E";"Small molecule";"4.0";"885.24";"4";"7";"4.16";"69.64";"4";"2";"0";"14";"N";"0.47";"9.72";"10.40";"2.54";"0.53";"1";"MOL";"0";"26";"5";"2";"0";"384.2447";"-0.75";"BASE";"C44H76N4O10S2";"CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1.CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1.O=C(O)/C=C/C(=O)O";"PCIOHQNIRPWFMV-WXXKFALUSA-N"
"CHEMBL23";"DILTIAZEM";"Cardizem|DILTIAZEM|DILTIAZEM EXTENDED RELEASE|DITIAZ|Dilt-CD|Diltiazem|Diltzac|SURAZEM|Tiamate|Tiazac";"Small molecule";"4.0";"414.53";"189";"2291";"3.37";"59.08";"6";"0";"0";"6";"N";"0.68";"12.86";"8.18";"2.73";"1.89";"2";"MOL";"0";"29";"6";"0";"0";"414.1613";"-0.13";"NEUTRAL";"C22H26N2O4S";"COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1";"HSUGRBWQSSZJOP-RTWAWAEBSA-N"
"CHEMBL24147";"RESORCINOL";"BENZENE-1,3-DIOL|C.I. OXIDATION BASE 31|C.I.-76505|D.D.D.|FEMA NO. 3589|NSC-1571|RESORCIN|RESORCINOL|RESORCINUM|Resorcinol|TILLODERM";"Small molecule";"4.0";"110.11";"48";"128";"1.10";"40.46";"2";"2";"0";"0";"Y";"0.52";"9.26";"None";"1.37";"1.36";"1";"MOL";"0";"8";"2";"2";"0";"110.0368";"0.66";"NEUTRAL";"C6H6O2";"Oc1cccc(O)c1";"GHMLBKRAJCXXBS-UHFFFAOYSA-N"
"CHEMBL1522";"ESZOPICLONE";"(S)-ZOPICLONE|(S)-Zopiclone|ESTORRA|ESZOPICLON|ESZOPICLONE|ESZOPICLONE CIV|GSK-1755165|Lunesta|ZOPICLONE S-FORM";"Small molecule";"4.0";"388.82";"23";"79";"1.57";"91.76";"7";"0";"0";"2";"N";"0.77";"8.04";"6.86";"0.52";"0.59";"2";"MOL";"0";"27";"9";"0";"0";"388.1051";"-0.99";"NEUTRAL";"C17H17ClN6O3";"CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1";"GBBSUAFBMRNDJC-INIZCTEOSA-N"
"CHEMBL1082607";"SALMETEROL XINAFOATE";"GR 33343 G|GR-33343 G|GR-33343X|LIPO-202|SALMETEROL 1-HYDROXY-2-NAPHTHOATE|SALMETEROL XINAFOATE|Serevent";"Small molecule";"4.0";"603.76";"73";"139";"4.11";"81.95";"5";"4";"0";"16";"N";"0.31";"10.12";"9.40";"3.61";"1.95";"2";"MOL";"0";"30";"5";"4";"0";"415.2723";"0.20";"BASE";"C36H45NO7";"O=C(O)c1ccc2ccccc2c1O.OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O";"XTZNCVSCVHTPAI-UHFFFAOYSA-N"
"CHEMBL398440";"CHLOROXYLENOL";"CHLOROXYLENOL|NSC-4971|P-CHLORO-M-XYLENOL|PARACHLOROMETOXYLENOL";"Small molecule";"4.0";"156.61";"139";"762";"2.66";"20.23";"1";"1";"0";"0";"Y";"0.61";"9.21";"None";"3.30";"3.29";"1";"MOL";"0";"10";"1";"1";"0";"156.0342";"0.09";"NEUTRAL";"C8H9ClO";"Cc1cc(O)cc(C)c1Cl";"OSDLLIBGSJNGJE-UHFFFAOYSA-N"
"CHEMBL1233528";"VOLASERTIB";"BI 6727|BI-6727|VOLASERTIB|Volasertib";"Small molecule";"3.0";"618.83";"327";"1164";"4.27";"106.17";"9";"2";"1";"10";"N";"0.40";"12.25";"8.70";"4.20";"2.89";"2";"MOL";"0";"45";"11";"2";"2";"618.4006";"-1.26";"BASE";"C34H50N8O3";"CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)N[C@H]4CC[C@H](N5CCN(CC6CC6)CC5)CC4)cc3OC)nc2N1C(C)C";"SXNJFOWDRLKDSF-STROYTFGSA-N"
"CHEMBL249420";"DEXPRAMIPEXOLE";"(R)-PRAMIPEXOLE|DEXPRAMIPEXOLE";"Small molecule";"3.0";"211.33";"9";"16";"1.58";"50.94";"4";"2";"0";"3";"N";"0.80";"None";"10.31";"1.76";"-0.98";"1";"MOL";"0";"14";"3";"3";"0";"211.1143";"-1.42";"BASE";"C10H17N3S";"CCCN[C@@H]1CCc2nc(N)sc2C1";"FASDKYOPVNHBLU-SSDOTTSWSA-N"
"CHEMBL51483";"GOSSYPOL";"(-)-Gossypol|BL-193|GOSSYPOL|NO FERTIL|NSC-56817|NSC-624336|POGOSIN|TASH 1";"Small molecule";"3.0";"518.56";"228";"801";"6.38";"155.52";"8";"6";"3";"5";"N";"0.13";"7.80";"None";"8.02";"7.86";"4";"MOL";"0";"38";"8";"6";"3";"518.1941";"0.77";"NEUTRAL";"C30H30O8";"Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O";"QBKSWRVVCFFDOT-UHFFFAOYSA-N"
"CHEMBL63";"ROLIPRAM";"(R,S)-ROLIPRAM|NSC-760125|ROLIPRAM|SB-95952|ZK 62 711|ZK-62711|ZK-62771";"Small molecule";"2.0";"275.35";"106";"924";"2.62";"47.56";"3";"1";"0";"4";"N";"0.92";"None";"None";"1.96";"1.96";"1";"MOL";"0";"20";"4";"1";"0";"275.1521";"0.66";"NEUTRAL";"C16H21NO3";"COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1";"HJORMJIFDVBMOB-UHFFFAOYSA-N"
"CHEMBL1200971";"CEPHALOGLYCIN";"39435|CEFALOGLYCIN|CEFALOGLYCIN DIHYDRATE|CEPHALOGLYCIN|CEPHALOGLYCIN ANHYDROUS|CEPHALOGLYCIN DIHYDRATE|KEFOCIN|Kafocin";"Small molecule";"4.0";"405.43";"15";"38";"-0.01";"139.03";"7";"3";"0";"6";"N";"0.44";"3.15";"7.23";"-2.98";"-3.34";"1";"MOL";"0";"28";"9";"4";"0";"405.0995";"0.50";"ACID";"C18H19N3O6S";"CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1";"FUBBGQLTSCSAON-PBFPGSCMSA-N"
"CHEMBL435883";"BERAPROST SODIUM";"BERAPROST SODIUM|BERAPROST SODIUM SALT|MDL-201129|ML-1129|PROCYLIN|TRK-100|TRK-100STP";"Small molecule";"3.0";"420.48";"2";"4";"3.29";"86.99";"4";"3";"0";"8";"N";"0.46";"4.20";"None";"3.60";"0.56";"1";"MOL";"0";"29";"5";"3";"0";"398.2093";"1.73";"ACID";"C24H29NaO5";"CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2c3cccc(CCCC(=O)[O-])c3O[C@H]2C[C@H]1O.[Na+]";"YTCZZXIRLARSET-VJRSQJMHSA-M"
"CHEMBL4297292";"JNJ-17166864";"JNJ-17166864";"Small molecule";"2.0";"443.80";"";"";"5.00";"38.33";"2";"1";"1";"5";"N";"0.71";"None";"None";"0.01";"0.01";"2";"MOL";"0";"27";"4";"1";"1";"407.1288";"-1.17";"NEUTRAL";"C21H25Cl3N2O2";"C[N+](C)(Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)C1CCOCC1.[Cl-]";"VALRCWBOFWDEDE-UHFFFAOYSA-N"
"CHEMBL354541";"LOMITAPIDE";"AEGR-733|BMS-201038|BMS-201038-01|LOJUXTA|LOMITAPIDE";"Small molecule";"4.0";"693.73";"7";"22";"8.38";"61.44";"3";"2";"2";"10";"N";"0.13";"12.27";"9.05";"7.90";"6.25";"4";"MOL";"0";"50";"5";"2";"2";"693.2790";"-0.87";"BASE";"C39H37F6N3O2";"O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1";"MBBCVAKAJPKAKM-UHFFFAOYSA-N"
"CHEMBL4297290";"TOVINONTRINE";"68722|AF-68722|AF68722|CK-1598|CK1598|IMR-687|TOVINONTRINE";"Small molecule";"2.0";"394.48";"1";"1";"1.94";"88.41";"7";"1";"0";"4";"N";"0.73";"11.69";"7.08";"0.45";"0.28";"3";"MOL";"0";"29";"8";"1";"0";"394.2117";"-0.76";"NEUTRAL";"C21H26N6O2";"C[C@@H]1CN(Cc2ncccn2)C[C@H]1c1cn2c(C3CCOCC3)ncc2c(=O)[nH]1";"GWGNPYYVGANHRJ-GDBMZVCRSA-N"
"CHEMBL238465";"SOFINICLINE";"A-422894.0|ABT-894|SOFINICLINE|Sofinicline";"Small molecule";"2.0";"244.12";"3";"8";"1.80";"28.16";"3";"1";"0";"1";"Y";"0.76";"None";"9.68";"1.70";"-0.54";"1";"MOL";"0";"15";"3";"1";"0";"243.0330";"-0.71";"BASE";"C10H11Cl2N3";"Clc1cc(N2C[C@@H]3CN[C@@H]3C2)cnc1Cl";"MBQYQLWSBRANKQ-IMTBSYHQSA-N"
"CHEMBL1744447";"ROSUVASTATIN CALCIUM";"Crestor|EZALLOR|EZALLOR SPRINKLE|FORTIUS|NSC-747274|NSC-758930|ROSTAR|ROSUVASTATIN (AS CALCIUM)|ROSUVASTATIN CALCIUM|ROSUVASTATIN CALCIUM SALT|ROSUVASTATIN HEMICALCIUM|ROZAVEL|S-4522|SUVIKAN|ZD-4522|ZD-4522 (CALCIUM SALT)|ZD-4522 CALCIUM|ZD4522 (CALCIUM SALT)|ZD4522 CALCIUM";"Small molecule";"4.0";"1001.15";"12";"57";"2.40";"140.92";"7";"3";"0";"10";"N";"0.47";"4.00";"None";"1.92";"-1.24";"2";"MOL";"0";"33";"9";"3";"0";"481.1683";"-0.17";"ACID";"C44H54CaF2N6O12S2";"CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Ca+2]";"LALFOYNTGMUKGG-BGRFNVSISA-L"
"CHEMBL218650";"DELAMANID";"DELAMANID|DELTYBA|OPC 67683|OPC-67683";"Small molecule";"4.0";"534.49";"40";"233";"4.97";"101.12";"9";"0";"1";"8";"N";"0.30";"None";"5.51";"6.14";"6.14";"3";"MOL";"0";"38";"10";"0";"1";"534.1726";"-0.60";"NEUTRAL";"C25H25F3N4O6";"C[C@]1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1";"XDAOLTSRNUSPPH-XMMPIXPASA-N"
"CHEMBL1200459";"POTASSIUM PHOSPHATE, DIBASIC";"DIBASIC POTASSIUM PHOSPHATE|E-340(II)|INS NO.340(II)|INS-340(II)|Isolyte|Neutra-Phos|POTASSIUM PHOSPHATE DIBASIC|POTASSIUM PHOSPHATE, DIBASIC";"Small molecule";"4.0";"174.17";"1";"4";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"173.8887";"None";"None";"HK2O4P";"O=P([O-])([O-])O.[K+].[K+]";"ZPWVASYFFYYZEW-UHFFFAOYSA-L"
"CHEMBL17";"DICHLORPHENAMIDE";"DICHLORPHENAMIDE|DICLOFENAMIDE|Daranide|Dichlorphenamide|KEVEYIS|ORATROL";"Small molecule";"4.0";"305.16";"57";"548";"0.29";"120.32";"4";"2";"0";"2";"N";"0.82";"7.94";"None";"0.39";"0.29";"1";"MOL";"0";"16";"6";"4";"0";"303.9146";"-1.56";"NEUTRAL";"C6H6Cl2N2O4S2";"NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1";"GJQPMPFPNINLKP-UHFFFAOYSA-N"
"CHEMBL307429";"DUVOGLUSTAT";"1 DEOXYNOJIRIMYCIN|1,5-DIDEOXY-1,5-IMINO-|1,5-DIDEOXY-1,5-IMINO-D-GLUCITOL|1-DEOXYNOJIRIMYCIN|BAY-H-5595|D-1-DEOXYNOJIRIMYCIN|DEOXYNOJIRIMYCIN|DUVOGLUSTAT|MORANOLIN|MORANOLINE|NOJIRIMYCIN, 1-DEOXY-";"Small molecule";"2.0";"163.17";"75";"428";"-2.97";"92.95";"5";"5";"0";"1";"N";"0.28";"12.91";"8.06";"-2.89";"-3.63";"0";"MOL";"0";"11";"5";"5";"0";"163.0845";"2.44";"NEUTRAL";"C6H13NO4";"OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O";"LXBIFEVIBLOUGU-JGWLITMVSA-N"
"CHEMBL3989514";"IRINOTECAN HYDROCHLORIDE";"CAMPTO|CPT-11|Camptosar|DQ-2805|IRINOTECAN HYDROCHLORIDE|IRINOTECAN HYDROCHLORIDE ANHYDROUS|IRINOTECAN HYDROCHLORIDE HYDRATE|IRINOTECAN HYDROCHLORIDE TRIHYDRATE|IRINOTECAN MONOHYDROCHLORIDE TRIHYDRATE|NSC-759878|ONIVYDE|U-101,440E|U-101440E";"Small molecule";"4.0";"677.19";"10";"13";"4.09";"114.20";"9";"1";"1";"4";"N";"0.36";"11.71";"9.47";"2.78";"0.72";"3";"MOL";"0";"43";"10";"1";"1";"586.2791";"0.26";"BASE";"C33H45ClN4O9";"CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.Cl.O.O.O";"KLEAIHJJLUAXIQ-JDRGBKBRSA-N"
"CHEMBL1911882";"KD7040";"KD7040";"Small molecule";"2.0";"372.45";"4";"5";"2.07";"77.33";"9";"1";"0";"8";"N";"0.61";"None";"9.06";"2.61";"0.95";"3";"MOL";"0";"26";"8";"1";"0";"372.1368";"-1.60";"BASE";"C17H20N6O2S";"CN(CCCNCc1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ns1";"ZJFFPGMGWOEQLF-UHFFFAOYSA-N"
"CHEMBL557555";"CIPROFIBRATE";"CIPROFIBRATE|MODALIM|NSC-759617|WIN 35833|WIN-35833";"Small molecule";"4.0";"289.16";"140";"351";"3.59";"46.53";"2";"1";"0";"4";"N";"0.86";"3.69";"None";"3.62";"0.31";"1";"MOL";"0";"18";"3";"1";"0";"288.0320";"0.38";"ACID";"C13H14Cl2O3";"CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O";"KPSRODZRAIWAKH-UHFFFAOYSA-N"
"CHEMBL1322884";"PHENOTHRIN";"D-PHENOTRHIN|FULL MARKS|HEGOR ANTIPOUX|NSC-758668|PHENOTHRIN|S-2539F|SUMITHRIN";"Small molecule";"4.0";"350.46";"8";"14";"5.76";"35.53";"3";"0";"1";"6";"N";"0.49";"None";"None";"5.57";"5.57";"2";"MOL";"0";"26";"3";"0";"1";"350.1882";"0.26";"NEUTRAL";"C23H26O3";"CC(C)=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C";"SBNFWQZLDJGRLK-UHFFFAOYSA-N"
"CHEMBL267936";"MECAMYLAMINE";"MECAMYLAMINE";"Small molecule";"4.0";"167.30";"33";"114";"2.42";"12.03";"1";"1";"0";"1";"Y";"0.63";"None";"10.88";"2.37";"-0.67";"0";"MOL";"0";"12";"1";"1";"0";"167.1674";"1.56";"BASE";"C11H21N";"CNC1(C)C2CCC(C2)C1(C)C";"IMYZQPCYWPFTAG-UHFFFAOYSA-N"
"CHEMBL1402684";"OXYPHENISATIN ACETATE";"ACETPHENOLISATIN|Isocrin|Lavema|NSC-117186|NSC-59687|OXYPHENISATIN ACETATE|OXYPHENISATIN DIACETATE|OXYPHENISATINE ACETATE|VERIPAQUE";"Small molecule";"4.0";"401.42";"5";"18";"3.82";"81.70";"5";"1";"0";"4";"N";"0.53";"12.80";"None";"3.65";"3.65";"3";"MOL";"0";"30";"6";"1";"0";"401.1263";"0.04";"NEUTRAL";"C24H19NO5";"CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1";"PHPUXYRXPHEJDF-UHFFFAOYSA-N"
"CHEMBL1237099";"DOXACURIUM CHLORIDE";"BW A938U DICHLORIDE|BW-A938U|DOXACURIUM CHLORIDE|DOXACURIUM CHLORIDE, MESO-|MESO DOXACURIUM CHLORIDE|Nuromax";"Small molecule";"4.0";"1106.14";"2";"19";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1034.5340";"None";"None";"C56H78Cl2N2O16";"COc1cc(CC2c3c(cc(OC)c(OC)c3OC)CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCc3cc(OC)c(OC)c(OC)c3C2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.[Cl-].[Cl-]";"APADFLLAXHIMFU-UHFFFAOYSA-L"
"CHEMBL1644694";"SODIUM BROMIDE";"NATRUM BROMATUM|NSC-77384|SEDONEURAL|SODIUM BROMIDE";"Small molecule";"4.0";"102.89";"7";"66";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"101.9081";"None";"None";"BrNa";"[Br-].[Na+]";"JHJLBTNAGRQEKS-UHFFFAOYSA-M"
"CHEMBL1201130";"BETAINE HYDROCHLORIDE";"ACIDOL PEPSIN|BETAINE HCL|BETAINE HYDROCHLORIDE|BETAINUM MURIATICUM|Betaine hydrochloride|Cystadane|LYCINE HYDROCHLORIDE|NSC-32191|NSC-3976";"Small molecule";"4.0";"153.61";"16";"23";"-0.22";"37.30";"1";"1";"0";"2";"Y";"0.51";"2.26";"None";"-4.49";"-3.72";"0";"MOL";"0";"8";"3";"1";"0";"118.0863";"0.88";"ACID";"C5H12ClNO2";"C[N+](C)(C)CC(=O)O.[Cl-]";"HOPSCVCBEOCPJZ-UHFFFAOYSA-N"
"CHEMBL4594216";"VEDOTIN";"MMAE|MONOMETHYL AURISTATIN E|MONOMETHYLAURISTATIN E|PAB-MMAE|SGD-1010|VEDOTIN|VEDOTIN (FRAGMENT)|VEDOTIN FRAGMENT|VEDOTIN RADICAL|conjugated form of mc-vc-PAB-MMAE";"Small molecule";"2.0";"1318.67";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1317.7948";"None";"None";"C68H107N11O15";"CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)CCC2=O)C(C)C)cc1)C(C)C";"IEDXPSOJFSVCKU-HOKPPMCLSA-N"
"CHEMBL1201018";"CEFACLOR";"BACTICLOR MR|CECLOR CD|CEFACLOR|CEFACLOR MONOHYDRATE|COMPOUND 99638|COMPOUND-99638|Ceclor|DISTACLOR|DISTACLOR MR|J01DC04|KEFTID|NSC-757422|Raniclor";"Small molecule";"4.0";"385.83";"17";"32";"0.62";"112.73";"5";"3";"0";"4";"N";"0.67";"2.83";"7.23";"-2.31";"-2.66";"1";"MOL";"0";"24";"7";"4";"0";"367.0394";"0.09";"ACID";"C15H16ClN3O5S";"N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1.O";"WKJGTOYAEQDNIA-IOOZKYRYSA-N"
"CHEMBL4297450";"VANILLYL ALCOHOL";"FEMA NO. 3737|NSC-3993|V-0018|V0018|VANILLIC ALCOHOL|VANILLYL ALCOHOL";"Small molecule";"2.0";"154.16";"";"";"0.89";"49.69";"3";"2";"0";"2";"Y";"0.66";"9.92";"None";"0.74";"0.74";"1";"MOL";"0";"11";"3";"2";"0";"154.0630";"1.02";"NEUTRAL";"C8H10O3";"COc1cc(CO)ccc1O";"ZENOXNGFMSCLLL-UHFFFAOYSA-N"
"CHEMBL2104398";"ISOMALT";"1,6-GPS|BAY I 3930|BAY-I-3930|C-ISOMALTIDEX|E-953|GLUCOSYLSORBITOL|HYDROGENATED ISOMALTULOSE|INS NO.953|INS-953|ISOMALT|ISOMALTITOL|PALATINIT";"Small molecule";"3.0";"344.31";"";"";"-5.76";"200.53";"11";"9";"2";"8";"N";"0.20";"12.06";"None";"-5.50";"-5.50";"0";"MOL";"0";"23";"11";"9";"2";"344.1319";"2.11";"NEUTRAL";"C12H24O11";"OCC(O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O";"SERLAGPUMNYUCK-BLEZHGCXSA-N"
"CHEMBL1201731";"NEBIVOLOL HYDROCHLORIDE";"BYSTOLIC|NEBIVOLOL HCL|NEBIVOLOL HYDROCHLORIDE|R-067555|R067555|RO67555";"Small molecule";"4.0";"441.90";"6";"10";"2.36";"70.95";"5";"3";"0";"6";"N";"0.69";"13.52";"8.90";"3.21";"1.71";"2";"MOL";"0";"29";"5";"3";"0";"405.1752";"0.07";"BASE";"C22H26ClF2NO4";"Cl.OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1";"JWEXHQAEWHKGCW-UHFFFAOYSA-N"
"CHEMBL1200545";"DIFLORASONE DIACETATE";"DIFLORASONE|DIFLORASONE DIACETATE|FLORONE E|Florone|MURODE|PSORCON E|Psorcon|U-34,865|U-34865";"Small molecule";"4.0";"494.53";"117";"292";"2.99";"106.97";"7";"1";"0";"4";"N";"0.60";"13.58";"None";"2.22";"2.22";"0";"MOL";"0";"35";"7";"1";"0";"494.2116";"1.80";"NEUTRAL";"C26H32F2O7";"CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C";"BOBLHFUVNSFZPJ-JOYXJVLSSA-N"
"CHEMBL1200375";"EDETATE CALCIUM DISODIUM";"Calcium Disodium EDTA|Calcium Disodium Edetate|Calcium Disodium Versenate|Calcium EDTA|Calcium Edetate Sodium|E385|EDTA Calcium Disodium|Edthamil|Sodium Calcium Edetate|Sodium Calciumedetate|Versene CA";"Small molecule";"4.0";"374.27";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"374.0015";"None";"None";"C10H12CaN2Na2O8";"O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Ca+2].[Na+].[Na+]";"SHWNNYZBHZIQQV-UHFFFAOYSA-J"
"CHEMBL1288810";"LEVODROPROPIZINE";"(-)-DROPROPIZINE|(S)-(-)-DROPROPIZINE|DANKA|DIPROPIZINE, (S)-ISOMER|DROPROPIZINE S-FORM|DROPROPIZINE, (S)-|L-DROPROPIZINE|LEVODROPROPIZINE|LEVOPRONT|LEVOTUSS|RAPITUX";"Small molecule";"3.0";"236.31";"8";"15";"0.16";"46.94";"4";"2";"0";"4";"N";"0.78";"14.00";"7.65";"0.61";"0.17";"1";"MOL";"0";"17";"4";"2";"0";"236.1525";"-1.09";"NEUTRAL";"C13H20N2O2";"OC[C@@H](O)CN1CCN(c2ccccc2)CC1";"PTVWPYVOOKLBCG-ZDUSSCGKSA-N"
"CHEMBL384304";"RG-547";"R 547|R-547|RG-547|RO 4584820|RO-4584820|RO4584820";"Small molecule";"2.0";"441.46";"452";"733";"1.41";"127.51";"8";"2";"0";"6";"N";"0.64";"None";"6.01";"0.95";"0.94";"2";"MOL";"0";"30";"9";"3";"0";"441.1282";"-1.62";"NEUTRAL";"C18H21F2N5O4S";"COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N";"JRNJNYBQQYBCLE-UHFFFAOYSA-N"
"CHEMBL529";"AZITHROMYCIN";"ANHYDROUS AZITHROMYCIN|ARUZILINA|AZIROMYCIN|AZITHROCIN|AZITHROMYCIN|AZITHROMYCIN (AS DIHYDRATE)|AZITHROMYCIN ANHYDROUS|AZITHROMYCIN DIHYDRATE|AZITHROMYCIN HYDRATE|AZITHROMYCIN, UNSPECIFIED|AZITHROMYCIN, UNSPECIFIED FORM|AZIWIN|AZYTER|Azasite|CLAMELLE|CP 62993|CP-62,993|CP-62993|DURASITE|HEMOMYCIN|MACROZIT|NSC-758625|SUMAMED|Sumamed|Sunamed|TROZOCINA|XITHRONE|XZ 405|XZ 450|XZ-450|ZITHROMAC|ZMax|ZYTHROMAX|Zithromax";"Small molecule";"4.0";"749.00";"252";"3454";"1.90";"180.08";"14";"5";"2";"7";"N";"0.24";"12.43";"9.57";"2.44";"-1.23";"0";"MOL";"0";"52";"14";"5";"2";"748.5085";"1.85";"BASE";"C38H72N2O12";"CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O";"MQTOSJVFKKJCRP-BICOPXKESA-N"
"CHEMBL220492";"TOPIRAMATE";"(-)-TOPIRAMATE|EPITOMA|EPITOMAX|EPRONTIA|MCN-4853|QUDEXY|QUDEXY XR|RWJ-17021|RWJ-17021-000|SINCRONIL|TOPAMAC|TOPAMAX SPRINKLE|TOPIMAX|TOPINA|TOPIRAMATE|TOPOMAX|TROKENDI XR|Topamax|USL-255|USL255";"Small molecule";"4.0";"339.37";"67";"670";"-0.40";"115.54";"8";"1";"0";"3";"N";"0.74";"11.09";"None";"0.13";"0.13";"0";"MOL";"0";"22";"9";"2";"0";"339.0988";"1.16";"NEUTRAL";"C12H21NO8S";"CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1";"KJADKKWYZYXHBB-XBWDGYHZSA-N"
"CHEMBL4297957";"AVASOPASEM MANGANESE";"AVASOPASEM MANGANESE|AVASOPASEM MANGANESE DICHLORIDE|GC-4419|GC4419|M-40419|SC-72325A";"Small molecule";"3.0";"483.39";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"482.1650";"None";"None";"C21H35Cl2MnN5";"";""
"CHEMBL4802195";"ATULIFLAPON";"ATULIFLAPON|AZD 5718|AZD-5718|AZD5718";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095197";"TAS-303";"TAS 303|TAS-303|TAS303";"Small molecule";"2.0";"360.50";"";"";"3.65";"47.56";"4";"1";"0";"7";"N";"0.77";"None";"10.02";"3.87";"1.34";"2";"MOL";"0";"26";"4";"1";"0";"353.1991";"0.10";"BASE";"C22H27NO3";"[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])OC(C(=O)OC1CCNCC1)(c1ccccc1)c1ccccc1";"FMRVAGKPRZLTRG-KORWVGAPSA-N"
"CHEMBL2348292";"3,5-DIIODOTHYROPROPIONIC ACID";"3,5-DIIODOTHYROPROPIONIC ACID|DITPA";"Small molecule";"2.0";"510.07";"3";"8";"4.41";"66.76";"3";"2";"1";"5";"N";"0.59";"2.50";"None";"5.11";"1.60";"2";"MOL";"0";"21";"4";"2";"1";"509.8825";"0.37";"ACID";"C15H12I2O4";"O=C(O)CCc1cc(I)c(Oc2ccc(O)cc2)c(I)c1";"WONYMNWUJVKVII-UHFFFAOYSA-N"
"CHEMBL5095212";"ASP-8477";"ASP 8477|ASP-8477|ASP8477";"Small molecule";"2.0";"325.37";"";"";"2.93";"71.53";"4";"1";"0";"3";"N";"0.94";"None";"3.81";"1.98";"1.98";"2";"MOL";"0";"24";"6";"1";"0";"325.1426";"-1.83";"NEUTRAL";"C18H19N3O3";"O=C(Nc1ccccc1)C1CCN(C(=O)Oc2cccnc2)CC1";"PLCMZPFTMOAGOE-UHFFFAOYSA-N"
"CHEMBL522038";"XIMELAGATRAN";"EXANTA|Exanta (proposed)|H 376/95|XIMELAGATRAN";"Small molecule";"4.0";"473.57";"9";"39";"1.10";"146.35";"7";"4";"0";"10";"N";"0.13";"8.69";"14.99";"0.87";"0.84";"1";"MOL";"0";"34";"10";"5";"0";"473.2638";"-0.82";"BASE";"C24H35N5O5";"CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(/C(N)=N\O)cc1)C1CCCCC1";"ZXIBCJHYVWYIKI-PZJWPPBQSA-N"
"CHEMBL1909055";"COBALTOUS CHLORIDE";"COBALT CHLORIDE|COBALT CHLORIDE (COCL2)|COBALT DICHLORIDE (COCL2)|COBALTOUS DICHLORIDE|COBALTUM MURIATICUM|NSC-51149";"Small molecule";"4.0";"129.84";"106";"480";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"1";"None";"None";"None";"None";"128.8709";"None";"None";"Cl2Co";"";""
"CHEMBL1200676";"CHROMIC PHOSPHATE P 32";"32P|CHROMIC PHOSPHATE P 32|CHROMIC PHOSPHATE P-32|CHROMIC PHOSPHATE P32|CHROMIC PHOSPHATE, P-32|CHROMIC PHOSPHATE,P-32|Chromphosphotope|PHOSPHOCOL|PHOSPHOROUS (32P) CHROMICPHOSPHATE COLLOID|Phosphocol P32";"Small molecule";"4.0";"147.97";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"1";"None";"None";"None";"None";"146.8939";"None";"None";"CrO4P";"";""
"CHEMBL2108387";"LANOLIN";"ADEPS LANAE|ANHYDROUS LANOLIN|EMERY 1600|EUCERITE|LANOLIN|LANOLIN - ANHYDROUS|LANOLIN ANHYDROUS|LANOLIN, ANHYDROUS|LANOLIN, PURIFIED|LANOLIN,ANHYDROUS|LANOLIN,ANHYDROUS LIQUID|OVIS ARIES|PURIFIED LANOLIN|SUINTINE|WOOL FAT|WOOL GREASE|WOOL WAX";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2109158";"PINE TAR";"ARCHANGEL TAR|E.S.T.P.|ETHER SOLB TAR PASTE|PINE TAR|PINE TAR |PINUS PALUSTRIS WOOD TAR|PINUS SPP. TAR|PIX LIQUIDA|PIX PINI|STOCKHOLM TAR|TAR, PINE|TARDROX|WOOD TAR";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108832";"ATTAPULGITE, ACTIVATED";"ACTIVATED ATTAPULGITE|ATTAPULGITE|ATTAPULGITE (ACTIVATED)|ATTAPULGITE (SEE PALYGORSKITE)|ATTAPULGITE, ACTIVATED|ATTAPULGITE,ACTIVATED|ATTAPULGUS CLAY|COLLOIDAL ACTIVATED ATTAPULGITE|Parepectolin";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL161381";"EMTRICITABINE, (+/-)-";"EMTRICITABINE, (+/-)-|FTC, DL-|PSI-5004|RACIVIR";"Small molecule";"2.0";"247.25";"";"";"-0.46";"90.37";"7";"2";"0";"2";"N";"0.73";"None";"None";"-0.90";"-0.90";"1";"MOL";"0";"16";"6";"3";"0";"247.0427";"0.70";"NEUTRAL";"C8H10FN3O3S";"Nc1nc(=O)n(C2CSC(CO)O2)cc1F";"XQSPYNMVSIKCOC-UHFFFAOYSA-N"
"CHEMBL2108139";"POVIDONE";"1-VINYL-2-PYRROLIDINONE POLYMER|E-1201|INS NO.1201|INS-1201|K30|K90)|Kollidon 25, 30, 12PF, 17PF, 90F|NSC-114022|NSC-142693|POLYVIDONE|POLYVINYLPYRROLIDONE|POLYVINYLPYRROLIDONE (K25|POLYVINYLPYRROLIDONE [K25, K30, K90]|POLYVINYLPYRROLIDONE-(1201)|POVIDONE|POVIDONE, UNSPECIFIED|POVIDONES|POVIDONUM|Plasdone|Vinisil";"Small molecule";"4.0";"";"106";"283";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3707400";"INDANTADOL";"CHF-3381 FREE BASE|CHF3381|INDANTADOL|Indantadol|V3381";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3137685";"NEDAPLATIN";"AQUPLA|CIS-DIAMMINE-GLYCOLATOPLATINUM|NEDAPLATIN|NSC-375101D";"Small molecule";"3.0";"303.18";"4";"23";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"303.0183";"None";"None";"C2H8N2O3Pt";"";""
"CHEMBL2108446";"GUAR GUM";"CYAMOPSIS TETRAGONOLOBA|CYAMOPSIS TETRAGONOLOBUS|E-412|FEMA NO. 2537|GLUCOTARD|GUAR FLOUR|GUAR GUM|GUARAN|GUARINA|GUM-CYAMOPSIS|INS NO.412|INS-412|LEJGUAR";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201599";"GLOBULIN, IMMUNE";"BT-295|BayGam|CSL-787|CSL787|FLEBOGAMMA|FLEBOGAMMA DIF|FLEBOGAMMADIF|GAMASTAN|GAMMAGARD LIQUID|GAMMAPLEX|GAMUNEX|GLOBULIN, IMMUNE|GLOBULIN, IMMUNE HUMAN SERUM|Gammagard|Gammagee|Gammar|Gammar-P I.V.|Gamulin|HUMAN GAMMAGLOBULIN|HUMAN IGG|HUMAN IMMUNE GLOBULIN G|HUMAN IMMUNOGLOBULIN G|HUMAN NORMAL IMMUNOGLOBULIN|IMMUNE GLOBULIN (HUMAN)|IMMUNE GLOBULIN HUMAN|IMMUNOGLOBULIN G (HUMAN)|IMMUNOGLOBULIN G HUMAN|IMMUNOGLOBULIN G, HUMAN|IMMUNOGLOBULIN HUMAN NORMAL|Immu-G|Immuglobin|KIOVIG|NEWGAM|NORMAL IMMUNOGLOBULINS|NPB-01|OCTAGAM|PRIVIGEN|Sandoglobulin|Venoglobulin-I|Venoglobulin-S";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"SEQ";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108906";"BELLADONNA";"ATROPA BELLA-DONNA WHOLE|ATROPA BELLADONNA|ATROPA BELLADONNA WHOLE FLOWERING|BELLADONNA|BELLADONNA EXTRACT|BELLADONNA TOTAL ALKALOIDS|BELLADONNA WHOLE|DEADLY NIGHTSHADE|DEADLY NIGHTSHADE WHOLE";"Small molecule";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297207";"STANNSOPORFIN";"B-992|B992|MESOPORPHYRIN TIN|STANATE|STANNSOPORFIN|Stanate|TIN MESOPORPHYRIN";"Small molecule";"3.0";"754.30";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"754.1136";"None";"None";"C34H36Cl2N4O4Sn";"";""
"CHEMBL4298074";"POTASSIUM PHOSPHATE, UNSPECIFIED FORM";"POTASSIUM (AS PHOSPHATE)|POTASSIUM PHOSPHATE|POTASSIUM PHOSPHATE, UNSPECIFIED FORM";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297235";"OMBIPEPIMUT-S";"DSP-7888|OMBIPEPIMUT-S";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108102";"ST. JOHN'S WORT";"CHASE-DEVIL WHOLE|COMMON ST JOHNSWORT FLOWERING TOP|COMMON ST JOHNSWORT WHOLE|COMMON ST. JOHN'S WORT HERB|COMMON ST. JOHN'S WORT WHOLE|COMMON ST. JOHNSWORT WHOLE|EOLA-WEED WHOLE|GOAT-WEED WHOLE|GUANYEJINSITAO|HYPERICI HERBA|HYPERICI PERFORATI HERBA|HYPERICUM|HYPERICUM PERFORATUM|HYPERICUM PERFORATUM EXTRACT|HYPERICUM PERFORATUM L.|KLAMATH WEED FLOWERING TOP|KLAMATH WEED WHOLE|KLAMATH-WEED WHOLE|KLAMATHWEED FLOWERING TOP|KLAMATHWEED WHOLE|POWDERED ST. JOHN'S WORT EXTRACT|ROSIN-ROSE WHOLE|SAINT JOHNS WORT|ST JOHN'S WORT|ST. JOHN'S WORT|ST. JOHN'S WORT WHOLE|ST. JOHN'S-WORT WHOLE|ST. JOHNS WORT|ST. JOHNSWORT FLOWERING TOP|ST. JOHNSWORT WHOLE|TIPTON'S WEED WHOLE|TIPTON'S-WEED WHOLE|ZE-117";"Unknown";"3.0";"";"1";"1";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108391";"HONEY";"FENG MI|FENGMI|HONEY|HONEY ABSOLUTE|REVAMIL";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2109073";"HORSE CHESTNUT";"AESCORIN|AESCULI SEMEN|AESCULUS HIPPOCASTANUM|AESCULUS HIPPOCASTANUM DRY EXTRACT|AESCULUS HIPPOCASTANUM EXTRACT|AESCULUS HIPPOCASTANUM FRUIT|AESCULUS HIPPOCASTANUM L. SEED|AESCULUS HIPPOCASTANUM NUT|AESCULUS HIPPOCASTANUM SEED|AESCULUS HIPPOCASTANUM SEED DRY EXTRACT|AESCULUS HIPPOCASTANUM SEED EXTRACT|AESCULUS HIPPOCASTANUM WHOLE|AESCUSAN|BUCKEYE SEED|COMMON HORSE CHESTNUT NUT|ESSAVEN|EUROPEAN HORSE CHESTNUT NUT|HIPPOCASTANI SEMEN|HORSE CHESTNUT|HORSE CHESTNUT DRIED EXTRACT|HORSE CHESTNUT NUT|HORSE CHESTNUT SEED|HORSE CHESTNUT WHOLE|HORSE-CHESTNUT|HORSE-CHESTNUT SEED|SUO LUO ZI|VENALOT|VENOPLANT|VENOPYRONUM|VENOSTASIN";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297192";"SIMETHICONE";"ANTIFOAM A|ANTIFOAM AF|Gas-X|Mylanta Gas Relief|Mylicon Infant's Drops|SIMETHICONE|Sentry Simethicone|Sentry Simethicone Emulsion";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297838";"TILSOTOLIMOD";"IMO-2125|TILSOTOLIMOD";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108655";"TOLEVAMER POTASSIUM SODIUM";"GT-267-004|GT-267004|GT267-004|TOLEVAMER POTASSIUM SODIUM";"Small molecule";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4594584";"ANTIHEMOPHILIC FACTOR, PEGYLATED (MW 20000) HUMAN SEQUENCE RECOMBINANT";"ADYNOVATE|ADYNOVI|ANTIHEMOPHILIC FACTOR, PEGYLATED (MW 20000) HUMAN SEQUENCE RECOMBINANT|PEGYLATED RECOMBINANT FACTOR VIII|PEGYLATED RFVIII|RURIOCTOCOG ALFA PEGOL";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095201";"VALILOXYBATE";"VALILOXIBIC ACID|VALILOXYBATE|XW-10172|XW10172|XWL-008";"Small molecule";"2.0";"203.24";"";"";"0.38";"89.62";"4";"2";"0";"6";"N";"0.48";"4.24";"7.48";"-1.78";"-2.01";"0";"MOL";"0";"14";"5";"3";"0";"203.1158";"0.47";"ACID";"C9H17NO4";"CC(C)[C@H](N)C(=O)OCCCC(=O)O";"RMGPNQKZEPTAOC-QMMMGPOBSA-N"
"CHEMBL3707293";"XEN-D0501";"XEN-D0501";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545214";"AXP-107-11";"AXP-107-11|AXP107-11|GENISTEIN SODIUM DIHYDRATE";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201200";"GALLIUM";"GALLIUM";"Small molecule";"2.0";"69.72";"2";"19";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"1";"None";"None";"None";"None";"68.9256";"None";"None";"Ga";"";""
"CHEMBL2109214";"PROPAGERMANIUM";"NSC-267004|PROPAGERMANIUM";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297912";"BIFIDOBACTERIUM SPP.";"BIFIDOBACTERIA|BIFIDOBACTERIUM|BIFIDOBACTERIUM NOS|BIFIDOBACTERIUM SPP.";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108462";"GALASOMITE";"GALASOMITE|SBI-0067|Synsorb Pk";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1200548";"MANGANESE CHLORIDE";"CMC-001|CMC001|LUMENHANCE|MANGANESE (AS CHLORIDE)|MANGANESE CHLORIDE|MANGANESE CHLORIDE TETRAHYDRATE|MANGANOUS CHLORIDE|MANGANOUS CHLORIDE TETRAHYDRATE|MANGANUM MURIATICUM|MANGORAL|NSC-9879";"Small molecule";"4.0";"143.86";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"1";"None";"None";"None";"None";"124.8758";"None";"None";"H2Cl2MnO";"";""
"CHEMBL3545377";"LY-2606368";"LY-2606368";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3137693";"GOLD";"AURUM METALLICUM|CI 77480|COLLOIDAL GOLD|E-175|GOLD|GOLD (E 175)|GOLD, ELEMENTAL|INS NO.175|INS-175";"Small molecule";"2.0";"196.97";"2";"19";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"1";"None";"None";"None";"None";"196.9666";"None";"None";"Au";"";""
"CHEMBL1201186";"BISMUTH SUBCITRATE POTASSIUM";"1001277|BISMUTH SUBCITRATE|BISMUTH SUBCITRATE POTASSIUM";"Small molecule";"4.0";"704.47";"1";"2";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"703.8786";"None";"None";"C12H10BiK3O14";"";""
"CHEMBL2108821";"TRYPSIN, CRYSTALLIZED";"CRYSTALLIZED TRYPSIN|EC 3.4.21.4|PORCINE TRYPSIN|Parenzyme|TRYPSIN|TRYPSIN CRYSTALLIZED|TRYPSIN RECOMBINANT PORCINE|TRYPSIN, CRYSTALLIZED|TRYPSIN, PORCINE|TRYPSIN, PORCINE CATIONIC|TRYPSIN, UNSPECIFIED FORM|TRYPSIN,CRYSTALLIZED";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297672";"METHYLCOBALAMIN";"MECOBALAMIN|METHYL B12|METHYLCOBALAMIN";"Small molecule";"2.0";"1344.40";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"1343.5878";"None";"None";"C63H91CoN13O14P";"";""
"CHEMBL4297767";"HYLAN G-F 20";"HYALURONIC ACID CROSSLINKED|HYALURONIC ACID, CROSSLINKED|HYLAN G-F 20|SYNVISC";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4650296";"BOS-589";"BOS-589|GSK3352589";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4594458";"ANTITHROMBIN GAMMA";"ACOALAN|AFUCOSYLATED ANTITHROMBIN|ANTITHROMBIN GAMMA";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545410";"TC-6987";"TC-6987";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4650397";"GV-971";"GV-971|HS971|OLIGOMANNURARATE(971)";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108712";"PLOVAMER ACETATE";"CO-14|PI-2301|PI-2301 ACETATE|PLOVAMER ACETATE";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201484";"SODIUM POLYSTYRENE SULFONATE";"AMBERLITE FORTE IR 120|AMBERLITE IR 120|AMBERLITE IR-120|AMBERLITE IR120 H|AMBERLITE IRP-69|AMBERLITE IRP-69M|AMBERLITE IRP69|IR 120|KALEXATE|KIONEX|Kayexalate|POLISTIREX ACID|POLYSTYRENE SULFONATE|POLYSTYRENE SULFONIC ACID|POLYSTYRENE SULPHONATE|Polystyrene Sulfonate|RESONIUM A|SODIUM POLISTIREX|SODIUM POLYSTYRENE SULFONATE|SODIUM POLYSTYRENE SULPHONATE";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201071";"TETRACYCLINE PHOSPHATE COMPLEX";"TETRACYCLINE HEXAMETAPHOSPHATE|TETRACYCLINE METAPHOSPHATE|TETRACYCLINE PHOSPHATE COMPLEX|Tetrex";"Small molecule";"4.0";"542.43";"";"";"-0.21";"181.62";"9";"6";"1";"2";"N";"0.34";"2.91";"8.81";"-3.47";"-3.70";"1";"MOL";"0";"32";"10";"7";"1";"444.1533";"1.70";"ZWITTERION";"C22H27N2O12P";"CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12.O=P(O)(O)O";"WXDJNRXQVCECPF-FMZCEJRJSA-N"
"CHEMBL142703";"VILDAGLIPTIN";"GALVUS|LAF 237|LAF-237|LAF237|NVP-LAF 237|NVP-LAF237|VILDAGLIPTIN|VITAGLIPTIN";"Small molecule";"4.0";"303.41";"25";"223";"1.17";"76.36";"4";"2";"0";"3";"N";"0.82";"None";"9.03";"-0.22";"-1.85";"0";"MOL";"0";"22";"5";"2";"0";"303.1947";"-0.50";"BASE";"C17H25N3O2";"N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2";"SYOKIDBDQMKNDQ-XWTIBIIYSA-N"
"CHEMBL106";"FLUCONAZOLE";"ALKANAZOLE|BAYT-006267|BAYT006267|CANESTEN ORAL|DIFLUCAN IN SODIUM CHLORIDE|DIFLUCAN ONE|DIFLUCONAZOLE|Diflucan|FLUCONAZOLE|FLUCONAZOLE IN SODIUM CHLORIDE|FLUCONAZOLI|NSC-758661|Triflucan|UK-49,858|UK-49858|ZOLTEC";"Small molecule";"4.0";"306.28";"368";"8552";"0.74";"81.65";"7";"1";"0";"5";"N";"0.75";"12.68";"2.30";"0.56";"0.56";"3";"MOL";"0";"22";"7";"1";"0";"306.1041";"-0.86";"NEUTRAL";"C13H12F2N6O";"OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F";"RFHAOTPXVQNOHP-UHFFFAOYSA-N"
"CHEMBL1201019";"CEFTIZOXIME SODIUM";"CEFTIZOXIME SODIUM|CEFTIZOXIME SODIUM SALT|Cefizox|Epocelin|FK 749|FK-749|FR 13749|FR-13749|SK&F 88373-Z|SK&F-88373-Z|SODIUM CEFTIZOXIME";"Small molecule";"4.0";"405.39";"10";"37";"-0.56";"147.21";"9";"3";"0";"5";"N";"0.35";"2.66";"3.60";"-0.94";"-3.61";"1";"MOL";"0";"25";"10";"4";"0";"383.0358";"-0.14";"ACID";"C13H12N5NaO5S2";"CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=CCS[C@H]12)c1csc(N)n1.[Na+]";"ADLFUPFRVXCDMO-LIGXYSTNSA-M"
"CHEMBL4297777";"LMB-100";"ANTI-MSLN-PE24 CFP LMB-100|LMB 100|LMB-100|RG-7787|RG7787|RO-6927005|RO6927005";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297963";"GP-100 ANTIGEN";"GP-100 ANTIGEN|GP100 ANTIGEN|MELANOCYTE PROTEIN PMEL|MELANOCYTE PROTEIN PMEL 17|MELANOMA-ASSOCIATED ME20 ANTIGEN|PREMELANOSOME PROTEIN";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL527";"PIROXICAM";"BREXIDOL|CP-16,171|CP-16171|FELDENE 20|FELDENE P|FLAMATROL|Feldene|KENTENE|LARAPAM|NSC-666076|PIROFLAM 10|PIROFLAM 20|PIROXICAM|PIROZIP 10|PIROZIP 20";"Small molecule";"4.0";"331.35";"231";"1107";"1.58";"99.60";"5";"2";"0";"2";"N";"0.87";"4.76";"3.79";"0.60";"-1.52";"2";"MOL";"0";"23";"7";"2";"0";"331.0627";"-1.18";"ACID";"C15H13N3O4S";"CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O";"QYSPLQLAKJAUJT-UHFFFAOYSA-N"
"CHEMBL3545382";"R-348";"R-348";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201531";"VERATRUM VIRIDE ROOT";"AMERICAN HELLEBORE|AMERICAN HELLEBORE ROOT|AMERICAN HELLEBORE WHOLE|AMERICAN WHITE HELLEBORE ROOT|AMERICAN WHITE HELLEBORE WHOLE|GREEN FALSE HELLEBORE ROOT|GREEN FALSE HELLEBORE WHOLE|GREEN VERATRUM|INDIAN POKE ROOT|INDIAN POKE WHOLE|VERATRUM|VERATRUM ALKALOIDS|VERATRUM ESCHSCHOLTZIANUM ROOT|VERATRUM ESCHSCHOLTZIANUM WHOLE|VERATRUM ESCHSCHOLTZII ROOT|VERATRUM ESCHSCHOLTZII WHOLE|VERATRUM VIRIDE|VERATRUM VIRIDE ROOT|VERATRUM VIRIDE WHOLE|VERTAVIS";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1200923";"TECHNETIUM TC 99M DISOFENIN";"Hepatolite|TECHNETIUM (99MTC) DISOFENIN|TECHNETIUM TC 99M DISOFENIN|TECHNETIUM TC-99M DISOFENIN|TECHNETIUM TC-99M DISOFENIN KIT|Technetium (99Mtc) Disofenin|Technetium tc-99m disofenin kit";"Small molecule";"4.0";"449.32";"1";"1";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"447.0905";"None";"None";"C18H26N2O5Tc";"";""
"CHEMBL1200467";"HYDROXYZINE PAMOATE";"'HY-PAM ''25'''|HY-PAM '25'|HYDROXYZINE EMBONATE|HYDROXYZINE PAMOATE|Hy-Pam|NSC-757063|Vistaril";"Small molecule";"4.0";"763.29";"46";"70";"3.06";"35.94";"4";"1";"0";"8";"N";"0.72";"None";"7.45";"3.41";"3.09";"2";"MOL";"0";"26";"4";"1";"0";"374.1761";"-1.17";"NEUTRAL";"C44H43ClN2O8";"O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O.OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1";"ASDOKGIIKXGMNB-UHFFFAOYSA-N"
"CHEMBL1098";"BUPIVACAINE";"Anekain|BUCAINE|BUPIVACAINE|BUPIVACAINE LIPOSOME|EXPAREL|LIPOSOMAL BUPIVACAINE|LIQ-865|LIQ865|Marcaine|POSIMIR|ROPIVACAINE HYDROCHLORIDE IMPURITY, BUPIVACAINE-|SKY-0402|SKY0402|Sensorcaine";"Small molecule";"4.0";"288.44";"27";"109";"3.90";"32.34";"2";"1";"0";"5";"N";"0.89";"13.62";"8.00";"4.52";"3.82";"1";"MOL";"0";"21";"3";"1";"0";"288.2202";"-1.36";"NEUTRAL";"C18H28N2O";"CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C";"LEBVLXFERQHONN-UHFFFAOYSA-N"
"CHEMBL1586";"BECLOMETHASONE";"BECLOMETASONE|BECLOMETHASONE|Beclomethasone";"Small molecule";"2.0";"408.92";"155";"423";"2.17";"94.83";"5";"3";"0";"2";"N";"0.61";"12.44";"None";"2.15";"2.15";"0";"MOL";"0";"28";"5";"3";"0";"408.1704";"2.15";"NEUTRAL";"C22H29ClO5";"C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO";"NBMKJKDGKREAPL-DVTGEIKXSA-N"
"CHEMBL3989857";"MAGNESIUM SULFATE";"EPSOM SALT|EPSOM SALT(HEPTAHYDRATE)|Epsom Salt|MAG SULF|MAGNESIA SULPHURICA|MAGNESII SULFATIS HEPTAHYDRAS|MAGNESIUM SULFATE|MAGNESIUM SULFATE HEPTAHYDRATE|MAGNESIUM SULPHATE|ORIGINAL ANDREWS SALTS";"Small molecule";"4.0";"246.47";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"119.9368";"None";"None";"H14MgO11S";"O.O.O.O.O.O.O.O=S(=O)([O-])[O-].[Mg+2]";"WRUGWIBCXHJTDG-UHFFFAOYSA-L"
"CHEMBL495727";"AT-9283";"AT 9283|AT-9283|AT9283";"Small molecule";"2.0";"381.44";"339";"422";"2.07";"110.96";"5";"4";"0";"5";"N";"0.54";"9.85";"6.83";"1.29";"1.19";"3";"MOL";"0";"28";"9";"4";"0";"381.1913";"-2.10";"NEUTRAL";"C19H23N7O2";"O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1";"LOLPPWBBNUVNQZ-UHFFFAOYSA-N"
"CHEMBL128";"SUMATRIPTAN";"DFN-11|DFN-11 (SUMATRIPTAN INJECTION)|Imitrex|N02CC01|SUMATRIPTAN|TOSYMRA";"Small molecule";"4.0";"295.41";"161";"1048";"1.32";"65.20";"3";"2";"0";"6";"N";"0.84";"11.24";"9.54";"0.74";"-1.24";"2";"MOL";"0";"20";"5";"2";"0";"295.1354";"-1.10";"BASE";"C14H21N3O2S";"CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1";"KQKPFRSPSRPDEB-UHFFFAOYSA-N"
"CHEMBL194378";"PSILOCYBINE";"CY 39|CY-39|INDOCYBIN|PSILOCYBIN|PSILOCYBINE|TEONANACATL";"Small molecule";"2.0";"284.25";"5";"7";"1.74";"85.79";"3";"3";"0";"5";"N";"0.73";"1.74";"9.54";"-0.14";"-0.89";"2";"MOL";"0";"19";"6";"3";"0";"284.0926";"0.39";"ZWITTERION";"C12H17N2O4P";"CN(C)CCc1c[nH]c2cccc(OP(=O)(O)O)c12";"QVDSEJDULKLHCG-UHFFFAOYSA-N"
"CHEMBL136737";"NIMUSTINE";"NIMUSTINE|NIMUSTINE HYDROCHLORIDE|NSC-758675";"Small molecule";"2.0";"272.70";"26";"87";"0.80";"113.57";"6";"2";"0";"5";"N";"0.47";"12.94";"6.26";"0.63";"0.60";"1";"MOL";"0";"18";"8";"3";"0";"272.0789";"-0.73";"NEUTRAL";"C9H13ClN6O2";"Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1";"VFEDRRNHLBGPNN-UHFFFAOYSA-N"
"CHEMBL2106627";"DIACETYLMORPHINE HYDROCHLORIDE";"DIACETYLMORPHINE HCL|DIACETYLMORPHINE HYDROCHLORIDE|DIACETYLMORPHINE HYDROCHLORIDE CI|DIAMORPHINE|DIAMORPHINE HYDROCHLORIDE|HEROIN HYDROCHLORIDE|NSC-302357";"Small molecule";"4.0";"405.88";"1";"1";"1.99";"65.07";"6";"0";"0";"2";"N";"0.45";"None";"9.10";"1.55";"-0.15";"1";"MOL";"0";"27";"6";"0";"0";"369.1576";"2.11";"BASE";"C21H24ClNO5";"CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341.Cl";"FZJYQGFGNHGSFX-PVQKIFDLSA-N"
"CHEMBL1356";"SODIUM BENZOATE";"AMZOATE|ANTIMOL|E-211|E211|FEMA NO. 3025|FUMINARU|INS NO.211|INS-211|MICROCARE SB|MTHWSH|PUROX S|SOBENATE|SODIUM BENZOATE";"Small molecule";"4.0";"144.10";"9";"15";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"144.0187";"None";"None";"C7H5NaO2";"O=C([O-])c1ccccc1.[Na+]";"WXMKPNITSTVMEF-UHFFFAOYSA-M"
"CHEMBL446061";"TROLAMINE";"Mobisyl [as salicylate]|NSC-36718|TRIETHANOLAMINE|TROLAMINE|XERUMENEX";"Small molecule";"4.0";"149.19";"10";"13";"-1.73";"63.93";"4";"3";"0";"6";"N";"0.42";"None";"8.44";"-1.88";"-2.96";"0";"MOL";"0";"10";"4";"3";"0";"149.1052";"-0.68";"NEUTRAL";"C6H15NO3";"OCCN(CCO)CCO";"GSEJCLTVZPLZKY-UHFFFAOYSA-N"
"CHEMBL1075";"MORICIZINE";"EN-313|EN-313 FREE BASE|ETHMOZINE|Ethmozine|MORACIZINE|MORICIZINE|Moricizine";"Small molecule";"4.0";"427.53";"24";"102";"4.11";"71.11";"6";"1";"0";"5";"N";"0.77";"12.90";"6.73";"3.07";"2.99";"2";"MOL";"0";"30";"7";"1";"0";"427.1566";"-1.75";"NEUTRAL";"C22H25N3O4S";"CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2";"FUBVWMNBEHXPSU-UHFFFAOYSA-N"
"CHEMBL2106829";"METHAQUALONE HYDROCHLORIDE";"METHAQUALONE HCL|METHAQUALONE HYDROCHLORIDE|NSC-75892|Optimil|Parest";"Small molecule";"4.0";"286.76";"";"";"3.00";"34.89";"3";"0";"0";"1";"N";"0.67";"None";"1.18";"3.17";"3.17";"3";"MOL";"0";"19";"3";"0";"0";"250.1106";"-1.25";"NEUTRAL";"C16H15ClN2O";"Cc1ccccc1-n1c(C)nc2ccccc2c1=O.Cl";"KJUHIXIWKSVBKB-UHFFFAOYSA-N"
"CHEMBL51149";"GALLOPAMIL";"GALLOPAMIL";"Small molecule";"2.0";"484.64";"28";"75";"5.10";"73.18";"7";"0";"1";"14";"N";"0.37";"None";"9.68";"4.89";"2.63";"2";"MOL";"0";"35";"7";"0";"1";"484.2937";"-0.01";"BASE";"C28H40N2O5";"COc1ccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC";"XQLWNAFCTODIRK-UHFFFAOYSA-N"
"CHEMBL3989507";"EDETATE DISODIUM";"CHELEST F-NA|DINATRII EDETAS|DISODIUM EDETATE|DISODIUM EDTA|DISODIUM EDTA DIHYDRATE|E-386|EDETATE DISODIUM|EDTA DISODIUM|ETHYLENEDIAMINETETRAACETATE|ETHYLENEDINITRILOTETRAACETATE DISODIUM|Endrate|INS NO.386|INS-386|SODIUM EDETATE|SODIUM VERSENATE|TITRIPLEX III";"Small molecule";"4.0";"372.24";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"336.0546";"None";"None";"C10H18N2Na2O10";"O.O.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O.[Na+].[Na+]";"OVBJJZOQPCKUOR-UHFFFAOYSA-L"
"CHEMBL1079604";"METAXALONE";"AHR-438|FLEXURA|METAXALONE|NSC-170959|Skelaxin|ZORANE";"Small molecule";"4.0";"221.26";"10";"48";"1.79";"47.56";"3";"1";"0";"3";"Y";"0.85";"13.14";"None";"2.37";"2.37";"1";"MOL";"0";"16";"4";"1";"0";"221.1052";"0.27";"NEUTRAL";"C12H15NO3";"Cc1cc(C)cc(OCC2CNC(=O)O2)c1";"IMWZZHHPURKASS-UHFFFAOYSA-N"
"CHEMBL294199";"CAPSAICIN";"ALGRX 4975|ALGRX-4975|AUSANIL|AXSAIN|CAPSAICIN|CAPZASIN-HP|CNTX-4975|DOLENON|FEMA NO. 3404|MIOTON|NGX-1998|NGX-4010|NSC-56353|OVOCAP|QUTENZA|RATDEN PE 40|TOGARASHI ORENJI|TRANS-CAPSAICIN|ZACIN|ZOSTRIX|ZOSTRIX HP";"Small molecule";"4.0";"305.42";"183";"792";"3.79";"58.56";"3";"2";"0";"9";"N";"0.54";"9.93";"None";"3.75";"3.75";"1";"MOL";"0";"22";"4";"2";"0";"305.1991";"0.54";"NEUTRAL";"C18H27NO3";"COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O";"YKPUWZUDDOIDPM-SOFGYWHQSA-N"
"CHEMBL12713";"SERTINDOLE";"LU 23-174|LU-23-174|SERDOLECT|SERTINDOLE|SerLect|ZERDOL";"Small molecule";"4.0";"440.95";"49";"162";"4.63";"40.51";"3";"1";"0";"5";"N";"0.63";"None";"8.56";"4.15";"2.96";"3";"MOL";"0";"31";"5";"1";"0";"440.1779";"-1.44";"BASE";"C24H26ClFN4O";"O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1";"GZKLJWGUPQBVJQ-UHFFFAOYSA-N"
"CHEMBL281202";"CARVACROL";"2-HYDROXY-P-CYMENE|2-P-CYMENOL|ANTIOXINE|CARVACROL|DENTOL|FEMA NO. 2245|ISOPROPYL-O-CRESOL|ISOTHYMOL|NSC-6188";"Small molecule";"2.0";"150.22";"54";"187";"2.82";"20.23";"1";"1";"0";"1";"Y";"0.65";"10.42";"None";"3.43";"3.43";"1";"MOL";"0";"11";"1";"1";"0";"150.1045";"0.27";"NEUTRAL";"C10H14O";"Cc1ccc(C(C)C)cc1O";"RECUKUPTGUEGMW-UHFFFAOYSA-N"
"CHEMBL1200714";"CHLORMEZANONE";"CHLORMETHAZANONE|CHLORMEZANONE|LYSEEN NEW|NSC-169108|Trancopal";"Small molecule";"4.0";"273.74";"18";"1519";"1.62";"54.45";"3";"0";"0";"1";"Y";"0.78";"None";"None";"0.92";"0.92";"1";"MOL";"0";"17";"4";"0";"0";"273.0226";"-0.74";"NEUTRAL";"C11H12ClNO3S";"CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1";"WEQAYVWKMWHEJO-UHFFFAOYSA-N"
"CHEMBL1200877";"FLUMETHASONE PIVALATE";"FLUMETASONE PIVALATE|FLUMETHASONE 21-PIVALATE|FLUMETHASONE PIVALATE|LOCORTEN-VIOFORM|Locorten|NSC-107680";"Small molecule";"4.0";"494.58";"15";"22";"3.44";"100.90";"6";"2";"0";"3";"N";"0.58";"12.44";"None";"3.58";"3.58";"0";"MOL";"0";"35";"6";"2";"0";"494.2480";"1.42";"NEUTRAL";"C27H36F2O6";"C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C(C)(C)C";"JWRMHDSINXPDHB-OJAGFMMFSA-N"
"CHEMBL2105717";"CABOZANTINIB";"BMS-907351|BMS-907351 FREE BASE|CABOMETYX|CABOZANTINIB|COMETRIQ|XL-184|XL-184 FREE BASE|XL184";"Small molecule";"4.0";"501.51";"345";"707";"5.54";"98.78";"6";"2";"2";"8";"N";"0.31";"13.46";"5.90";"4.66";"4.65";"4";"MOL";"0";"37";"8";"2";"2";"501.1700";"-0.76";"NEUTRAL";"C28H24FN3O5";"COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC";"ONIQOQHATWINJY-UHFFFAOYSA-N"
"CHEMBL516";"CYPROHEPTADINE";"CIPROVIT|CYPROHEPTADINE|Cyproheptadine";"Small molecule";"4.0";"287.41";"170";"890";"4.70";"3.24";"1";"0";"0";"0";"N";"0.58";"None";"8.05";"4.38";"3.65";"2";"MOL";"0";"22";"1";"0";"0";"287.1674";"0.26";"NEUTRAL";"C21H21N";"CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1";"JJCFRYNCJDLXIK-UHFFFAOYSA-N"
"CHEMBL553";"ERLOTINIB";"CP-358,774|CP-358774|CP-35877401|ERLOTINIB|Erlotinib|OSI-774|R-1415|RG-1415|Ro-508231|TARCEVA";"Small molecule";"4.0";"393.44";"1177";"5264";"3.41";"74.73";"7";"1";"0";"10";"N";"0.42";"None";"4.62";"3.20";"3.20";"3";"MOL";"0";"29";"7";"1";"0";"393.1689";"-1.22";"NEUTRAL";"C22H23N3O4";"C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1";"AAKJLRGGTJKAMG-UHFFFAOYSA-N"
"CHEMBL1082407";"ENZALUTAMIDE";"ENZALUTAMIDE|MDV 3100|MDV-3100|MDV3100|XTANDI";"Small molecule";"4.0";"464.44";"34";"460";"3.99";"76.44";"4";"1";"0";"3";"N";"0.55";"13.05";"None";"4.16";"4.16";"2";"MOL";"0";"32";"6";"1";"0";"464.0930";"-1.50";"NEUTRAL";"C21H16F4N4O2S";"CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F";"WXCXUHSOUPDCQV-UHFFFAOYSA-N"
"CHEMBL57242";"AZILSARTAN";"AZILSARTAN|TAK-536";"Small molecule";"3.0";"456.46";"9";"24";"4.19";"123.24";"7";"2";"0";"7";"N";"0.38";"3.51";"1.50";"5.08";"0.86";"5";"MOL";"0";"34";"9";"2";"0";"456.1434";"-0.88";"ACID";"C25H20N4O5";"CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1";"KGSXMPPBFPAXLY-UHFFFAOYSA-N"
"CHEMBL1089221";"BENDAZAC";"AF 1934 [LYSINE]|BENDAZAC|BINDAZAC|IWAZAC";"Small molecule";"4.0";"282.30";"9";"1529";"2.55";"64.35";"4";"1";"0";"5";"N";"0.78";"3.66";"None";"3.06";"-0.26";"3";"MOL";"0";"21";"5";"1";"0";"282.1004";"-1.13";"ACID";"C16H14N2O3";"O=C(O)COc1nn(Cc2ccccc2)c2ccccc12";"BYFMCKSPFYVMOU-UHFFFAOYSA-N"
"CHEMBL190083";"TARENFLURBIL";"E-7869|FLURBIPROFEN, (R)-|Flurizan|MPC-7869|R-FLURBIPROFEN|TARENFLURBIL";"Small molecule";"3.0";"244.26";"88";"181";"3.68";"37.30";"1";"1";"0";"3";"N";"0.89";"4.42";"None";"3.94";"1.07";"2";"MOL";"0";"18";"2";"1";"0";"244.0900";"-0.43";"ACID";"C15H13FO2";"C[C@@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1";"SYTBZMRGLBWNTM-SNVBAGLBSA-N"
"CHEMBL95606";"CYTIDINE";"CYTIDINE|MMV638723|NSC-20258";"Small molecule";"2.0";"243.22";"109";"156";"-2.56";"130.83";"8";"4";"0";"2";"N";"0.45";"12.55";"None";"-2.80";"-2.80";"1";"MOL";"0";"17";"8";"5";"0";"243.0855";"1.65";"NEUTRAL";"C9H13N3O5";"Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1";"UHDGCWIWMRVCDJ-XVFCMESISA-N"
"CHEMBL53292";"ISOXICAM";"ISOXICAM|Maxicam|NSC-758436|W 8495|W-8495";"Small molecule";"4.0";"335.34";"32";"72";"1.48";"112.74";"6";"2";"0";"2";"N";"0.86";"4.36";"None";"0.77";"-1.87";"2";"MOL";"0";"23";"8";"2";"0";"335.0576";"-1.58";"ACID";"C14H13N3O5S";"Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1";"YYUAYBYLJSNDCX-UHFFFAOYSA-N"
"CHEMBL4298070";"PROGRAMMED CELL DEATH 1 LIGAND 1";"B7 HOMOLOG 1|B7-H1|CD-274|CD274|PD-L1|PROGRAMMED CELL DEATH 1 LIGAND 1|PROGRAMMED DEATH LIGAND 1";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2109016";"ALUMINUM CHLOROHYDRATE";"ALCHLORDRATE|ALUMINIUM CHLOROHYDRATE|ALUMINUM CHLORHYDRATE|ALUMINUM CHLORHYDROXIDE|ALUMINUM CHLOROHYDRATE|ALUMINUM HYDROXYCHLORIDE|CHLORHYDROL|DA-1097|HYPERDROL|LOCRON|ORISTAR ALCH|PAC 1000|PHOSPHONORM|REACH 101|REACH 103|REACH 501|SUMALCHLOR 50|TAKIBINE 1500";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL239129";"MEGLUMINE ANTIMONATE";"GLUCANTIM|GLUCANTIME|MEGLUMINE ANTIMONATE|MEGLUMINE ANTIMONIATE|Meglumine Antimonate|N-METHYLGLUCAMINE ANTIMONATE";"Small molecule";"3.0";"365.98";"35";"228";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"365.0071";"None";"None";"C7H18NO8Sb";"";""
"CHEMBL4297822";"SAN-300";"ANTI-VLA-1 ANTIBODY - SALIX|SAN-300";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545069";"PELAREOREP";"MAMMALIAN ORTHOREOVIRUS 3-DEARING|PELAREOREP|PO BB0209|PO-BB-0209|PO-BB0209|REOLYSIN|REOVIRUS 3 (STRAIN DEARING)|REOVIRUS TYPE 3 (STRAIN DEARING)";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4298003";"AMELPARIB DIHYDROCHLORIDE DIHYDRATE";"AMELPARIB DIHYDROCHLORIDE DIHYDRATE|JPI-289";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297771";"INTERLEUKIN-10";"HUMAN INTERLEUKIN-10|IL-10|INTERLEUKIN-10";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4298121";"KALLIKREIN-1";"KALLIKREIN-1|TISSUE KALLIKREIN";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3301583";"ANDEXANET ALFA";"ANDEXANET ALFA|ANDEXXA|PRT-064445|PRT-4445|PRT064445|rfXa Inhibitor Antidote";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"SEQ";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2106574";"DAPOXETINE HYDROCHLORIDE";"DAPOXETINE (AS HYDROCHLORIDE)|DAPOXETINE HCL|DAPOXETINE HYDROCHLORIDE|LY210448 HCL|PRILIGY";"Small molecule";"4.0";"341.88";"2";"4";"4.91";"12.47";"2";"0";"0";"6";"N";"0.64";"None";"8.96";"4.67";"3.10";"3";"MOL";"0";"23";"2";"0";"0";"305.1780";"-0.49";"BASE";"C21H24ClNO";"CN(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1.Cl";"IHWDIQRWYNMKFM-BDQAORGHSA-N"
"CHEMBL531";"PERGOLIDE";"PERGOLIDE|Pergolide";"Small molecule";"4.0";"314.50";"133";"782";"4.27";"19.03";"2";"1";"0";"4";"N";"0.91";"None";"9.49";"4.23";"2.15";"2";"MOL";"0";"22";"2";"1";"0";"314.1817";"0.61";"BASE";"C19H26N2S";"CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21";"YEHCICAEULNIGD-MZMPZRCHSA-N"
"CHEMBL1909283";"MEBANAZINE";"ACTAMOL|MEBANAZINE";"Small molecule";"4.0";"136.20";"5";"24";"1.21";"38.05";"2";"2";"0";"2";"Y";"0.47";"None";"5.33";"1.33";"1.33";"1";"MOL";"0";"10";"2";"3";"0";"136.1000";"-0.83";"NEUTRAL";"C8H12N2";"CC(NN)c1ccccc1";"HHRZAEJMHSGZNP-UHFFFAOYSA-N"
"CHEMBL4594598";"EFTRENONACOG ALFA";"ALPROLIX|BIIB-029|EFTRENONACOG ALFA|RFIXFC";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1200418";"DOBUTAMINE HYDROCHLORIDE";"46236|DL-DOBUTAMINE HYDROCHLORIDE|DOBUTAMINE HCL|DOBUTAMINE HYDROCHLORIDE|Dobutrex|NSC-299583|POSIJECT";"Small molecule";"4.0";"337.85";"26";"56";"2.96";"72.72";"4";"4";"0";"7";"N";"0.59";"10.14";"9.27";"2.62";"1.16";"2";"MOL";"0";"22";"4";"4";"0";"301.1678";"0.39";"BASE";"C18H24ClNO3";"CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1.Cl";"BQKADKWNRWCIJL-UHFFFAOYSA-N"
"CHEMBL5095277";"G17DT IMMUNOGEN";"G17DT|G17DT (AN ANTIGASTRIN IMMUNOGEN)|G17DT IMMUNOGEN|GASTRIMMUNE";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095281";"NDI-034858";"NDI-034858";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095218";"MITIPERSTAT";"AZD 4831|AZD-4831|AZD4831|MITIPERSTAT";"Small molecule";"2.0";"334.83";"13";"40";"3.11";"79.60";"4";"3";"0";"3";"N";"0.64";"11.39";"9.32";"2.37";"0.48";"3";"MOL";"0";"22";"5";"4";"0";"334.0655";"-1.10";"BASE";"C15H15ClN4OS";"C[C@@H](N)c1cc(Cl)ccc1Cn1c(=S)[nH]c(=O)c2[nH]ccc21";"BHKKSKOHRFHHIN-MRVPVSSYSA-N"
"CHEMBL5095344";"CEBSULFASE ALFA";"CEBSULFASE ALFA|HGT-1110|HGT-1111|METAZYM|RECOMBINANT HUMAN ARYLSULFATASE A|SHP-611|TAK-611";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"-1";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095380";"SBR-759";"FERRIC- STARCH COVALENT COMPLEX|SBR-759|SBR759|SEBOREN";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108710";"RIMABOTULINUMTOXINB";"AN-0772|AN0772|BOTULIN B|BOTULINUM TOXIN TYPE B|BTX-8|BTX-B|Myobloc|RIMABOTULINUMTOXINB";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108758";"PEPPERMINT OIL";"APERCAP|BT MINT 995888|COLOMINT|FEMA NO. 2848|MENTHA X PIPERITA OIL|MINTEC|OBBEKJAERS|PEPPERMINT OIL|PEPPERMINT VOLATILE OIL";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108265";"CASCARA SAGRADA";"B2340|BEARBERRY BARK|CASC LIQ|CASCARA|CASCARA BUCKTHORN BARK|CASCARA BUCKTHORN WHOLE|CASCARA SAGRADA|CASCARA SAGRADA BARK|CASCARA SAGRADA FLUIDEXTRACT|CASCARA SAGRADA, EXT.|CASCARA SAGRADA, EXT., DEBITTERED|CHITTAMBARK|CHITTEM BARK|FEMA NO. 2253|FRANGULA PURSHIANA|FRANGULA PURSHIANA BARK|FRANGULA PURSHIANA WHOLE|PURSH'S BUCKTHORN BARK|PURSH'S BUCKTHORN WHOLE|RHAMNI PURSHIANAE CORTEX|RHAMNUS PURSHIANA|RHAMNUS PURSHIANA BARK|RHAMNUS PURSHIANA STEM BARK|SACRED BARK";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201486";"QUINIDINE POLYGALACTURONATE";"CARDIOQUIN|GALACTOQUIN|NATICARDINA|QUINIDINE POLYGALACTURONATE|Quinidine polygalacturonate";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1200994";"GALLIUM CITRATE GA 67";"67GA|GALLIUM ((SUP 67)GA) CITRATE|GALLIUM (67 GA)|GALLIUM (67 GA) CITRATE|GALLIUM (67GA) CITRATE|GALLIUM 67 CITRATE|GALLIUM CITRATE GA 67|GALLIUM CITRATE GA-67|GALLIUM CITRATE, GA-67|GALLIUM CITRATE,GA-67|GALLIUM GA-67 CITRATE|GALLIUM-(SUP 67)GA CITRATE (1:1)|GALLIUM-67 CITRATE|GALLIUM-67GA CITRATE (1:1)|Gallium citrate ga-67|Neoscan";"Small molecule";"4.0";"256.03";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"257.9291";"None";"None";"C6H5GaO7";"";""
"CHEMBL1463345";"CANRENONE";"CANRENONE|NSC-261713|SC-9376|SPIRONOLACTONE METABOLITE M1|SPIRONOLACTONE RELATED COMPOUND A";"Small molecule";"4.0";"340.46";"16";"41";"4.37";"43.37";"3";"0";"0";"0";"N";"0.62";"None";"None";"3.60";"3.60";"0";"MOL";"0";"25";"3";"0";"0";"340.2038";"2.57";"NEUTRAL";"C22H28O3";"C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1";"UJVLDDZCTMKXJK-WNHSNXHDSA-N"
"CHEMBL175";"DEXIBUPROFEN";"(S)-IBUPROFEN|DEXIBUPROFEN|IBU-TAB|NSC-759814|Neoprofen|Rufen|S-IBUPROFEN|SERACTIL";"Small molecule";"4.0";"206.28";"148";"680";"3.07";"37.30";"1";"1";"0";"4";"N";"0.82";"4.85";"None";"3.84";"1.34";"1";"MOL";"0";"15";"2";"1";"0";"206.1307";"0.14";"ACID";"C13H18O2";"CC(C)Cc1ccc([C@H](C)C(=O)O)cc1";"HEFNNWSXXWATRW-JTQLQIEISA-N"
"CHEMBL3989515";"PENICILLIN G BENZATHINE";"BENZACILLIN|BENZAPEN|BENZATHIN PENICILLIN G|BENZATHINE BENZYLPENICILLIN|BENZATHINE PENICILLIN|BENZATHINI BENZYLPENICILLINUM|BENZETHACIL|BENZILPENICILLINA BENZATINICA|BENZYLPENICILLIN BENZATHINE|BENZYLPENICILLIN BENZATHINE HYDRATE|BICA-PENICILLIN|BICILLIN L-A|BICILLIN L-A TUBEX|Bicillin|CILLENTA|DEBECILLIN|DUROPENIN|EXTENCILLINE|LENTOCILLIN|LEOMYPEN|LONGACILINA|LONGICIL|MOLDAMIN|NEOLIN|PEN-DI-BEN|PENADUR|PENADUR 6-3-3|PENDEPON|PENDITAN|PENICILLIN G BENZATHINE|PENICILLIN G BENZATHINE ANHYDROUS|PENIDURAL|PENIDURAL LA|PENIDURE|Permapen|RETARPEN|VICIN|WYCILLINA";"Small molecule";"4.0";"981.20";"";"";"0.86";"86.71";"4";"2";"0";"4";"N";"0.80";"3.53";"None";"1.08";"-2.29";"1";"MOL";"0";"23";"6";"2";"0";"334.0987";"0.34";"ACID";"C48H64N6O12S2";"CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.O.O.O.O.c1ccc(CNCCNCc2ccccc2)cc1";"WIDKTXGNSOORHA-CJHXQPGBSA-N"
"CHEMBL139877";"SULFACARBAMIDE";"EUVERNIL|N-SULFANILYLCARBAMIDE|NSC-78438|SULFACARBAMIDE|SULFAUREA|SULPHAUREA|Sulfacarbamide|URACTYL|URAMID|URENIL|UROMIDE|UROSULFAN";"Small molecule";"4.0";"215.23";"7";"20";"-0.37";"115.28";"4";"3";"0";"2";"N";"0.58";"4.40";"2.10";"-0.59";"-1.53";"1";"MOL";"0";"14";"6";"5";"0";"215.0365";"-1.02";"ACID";"C7H9N3O3S";"NC(=O)NS(=O)(=O)c1ccc(N)cc1";"WVAKABMNNSMCDK-UHFFFAOYSA-N"
"CHEMBL274070";"9-AMINOCAMPTOTHECIN";"9-AMINO-20(S)-CAMPTOTHECIN|9-AMINOCAMPTOTHECIN|AMINOCAMPTOTHECIN|NSC-603071";"Small molecule";"2.0";"363.37";"130";"212";"1.66";"107.44";"7";"2";"0";"1";"N";"0.39";"11.69";"3.91";"0.39";"0.39";"3";"MOL";"0";"27";"7";"3";"0";"363.1219";"1.02";"NEUTRAL";"C20H17N3O4";"CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)cccc3nc2-1";"FUXVKZWTXQUGMW-FQEVSTJZSA-N"
"CHEMBL2103772";"RACECADOTRIL";"ACETORPHAN|HIDRASEC|NSC-759828|RACECADOTRIL|TIORFAN|TIORFIX";"Small molecule";"4.0";"385.49";"14";"22";"2.98";"72.47";"5";"1";"0";"9";"N";"0.67";"12.60";"None";"3.17";"3.17";"2";"MOL";"0";"27";"5";"1";"0";"385.1348";"-0.28";"NEUTRAL";"C21H23NO4S";"CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1";"ODUOJXZPIYUATO-UHFFFAOYSA-N"
"CHEMBL419213";"LISINOPRIL";"ACEMIN|CARACE|LISINOPRIL|LISINOPRIL DIHYDRATE|LISINOPRIL HYDRATE|LISOPRESS|MK-521|Prinivil|QBRELIS|RANOLIP|Zestril";"Small molecule";"4.0";"441.53";"11";"26";"1.24";"132.96";"5";"4";"0";"12";"N";"0.38";"3.17";"10.21";"-3.10";"-3.18";"1";"MOL";"0";"29";"8";"5";"0";"405.2264";"0.20";"ZWITTERION";"C21H35N3O7";"NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O.O.O";"CZRQXSDBMCMPNJ-ZUIPZQNBSA-N"
"CHEMBL429910";"DAPAGLIFLOZIN";"BMS-512148|BMS-512148-05|DAPAGLIFLOZIN|FORXIGA|LYN-045";"Small molecule";"4.0";"408.88";"20";"240";"1.84";"99.38";"6";"4";"0";"6";"N";"0.58";"12.57";"None";"2.11";"2.11";"2";"MOL";"0";"28";"6";"4";"0";"408.1340";"0.61";"NEUTRAL";"C21H25ClO6";"CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1";"JVHXJTBJCFBINQ-ADAARDCZSA-N"
"CHEMBL302795";"TENOXICAM";"MOBIFLEX|NSC-758397|RO 12-0068|RO 12-0068/000|RO-120068000|TENOXICAM|TILCOTIL";"Small molecule";"4.0";"337.38";"159";"400";"1.64";"99.60";"6";"2";"0";"2";"N";"0.87";"2.21";"4.26";"-0.12";"-1.91";"2";"MOL";"0";"22";"7";"2";"0";"337.0191";"-1.39";"ACID";"C13H11N3O4S2";"CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O";"LZNWYQJJBLGYLT-UHFFFAOYSA-N"
"CHEMBL2105941";"AMOBARBITAL SODIUM";"AMOBARBITAL SODIUM|AMOBARBITAL SODIUM FOR INJECTION|AMOBARBITAL SODIUM SALT|Amytal Sodium|SOD AMYTAL|Talamo";"Small molecule";"4.0";"248.26";"";"";"1.18";"75.27";"3";"2";"0";"4";"N";"0.71";"7.48";"None";"1.89";"1.64";"0";"MOL";"0";"16";"5";"2";"0";"226.1317";"0.31";"NEUTRAL";"C11H17N2NaO3";"CCC1(CCC(C)C)C(=O)N=C([O-])NC1=O.[Na+]";"BNHGKKNINBGEQL-UHFFFAOYSA-M"
"CHEMBL2105614";"TERPIN HYDRATE";"CHERACOL|CIS-TERPIN HYDRATE|NSC-760418|TERPIN CIS-FORM HYDRATE|TERPIN HYDRATE|TERPIN MONOHYDRATE|TERPINOL|TERPINOL HYDRATE|TERPOCODEIN";"Small molecule";"4.0";"190.28";"1";"1";"1.70";"40.46";"2";"2";"0";"1";"Y";"0.63";"None";"None";"1.19";"1.19";"0";"MOL";"0";"12";"2";"2";"0";"172.1463";"2.07";"NEUTRAL";"C10H22O3";"CC1(O)CCC(C(C)(C)O)CC1.O";"JGKJMBOJWVAMIJ-UHFFFAOYSA-N"
"CHEMBL838";"BENAZEPRIL";"BENAZEPRIL|BENAZEPRIL SANDOZ|BRIEM|Benazepril|C09AA07|CGS-14824A|CIBACEN WS|CIBACENE|FORTEEKOR|Lotensin|Lotrel";"Small molecule";"4.0";"424.50";"121";"669";"2.57";"95.94";"5";"2";"0";"9";"N";"0.60";"3.53";"5.36";"1.54";"0.07";"2";"MOL";"0";"31";"7";"2";"0";"424.1998";"-0.29";"ACID";"C24H28N2O5";"CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O";"XPCFTKFZXHTYIP-PMACEKPBSA-N"
"CHEMBL94";"PHYSOSTIGMINE";"(-)-PHYSOSTIGMINE|COGMINE|ESERIN|ESERINE|ESERINUM|MCV-4484|NSC-30782|PHYSOSTIGMINE|Physostigmine";"Small molecule";"4.0";"275.35";"162";"798";"1.77";"44.81";"4";"1";"0";"1";"N";"0.85";"None";"6.59";"2.23";"2.17";"1";"MOL";"0";"20";"5";"1";"0";"275.1634";"1.15";"NEUTRAL";"C15H21N3O2";"CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C";"PIJVFDBKTWXHHD-HIFRSBDPSA-N"
"CHEMBL279115";"PHORBOL MYRISTATE ACETATE";"NSC-262244|PHORBOL 12-MYRISTATE 13-ACETATE|PHORBOL 12-MYRISTATE 13-ACETATE DIESTER|PHORBOL MYRISTATE ACETATE|PMA (PHORBOL ESTER)|TETRADECANOYLPHORBOL ACETATE|TPA (PHORBOL ESTER)";"Small molecule";"2.0";"616.84";"49";"187";"5.75";"130.36";"8";"3";"2";"15";"N";"0.12";"12.57";"None";"5.69";"5.69";"0";"MOL";"0";"44";"8";"3";"2";"616.3975";"2.38";"NEUTRAL";"C36H56O8";"CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O";"PHEDXBVPIONUQT-RGYGYFBISA-N"
"CHEMBL1201039";"BENZTHIAZIDE";"Aquatag|BENZOTHIAZIDE|BENZTHIAZIDE|Exna|FOVANE|NSC-755902|URESE";"Small molecule";"4.0";"431.95";"24";"48";"2.24";"118.69";"6";"2";"0";"5";"N";"0.75";"6.45";"None";"1.97";"1.27";"2";"MOL";"0";"26";"7";"3";"0";"430.9835";"-1.47";"ACID";"C15H14ClN3O4S3";"NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O";"NDTSRXAMMQDVSW-UHFFFAOYSA-N"
"CHEMBL1201141";"IBUPROFEN LYSINE";"ARFEN|DOLORMIN|FEMINAX EXPRESS|IBUPROFEN L-LYSINE|IBUPROFEN LYSINATE|IBUPROFEN LYSINE|IMBUN|LISIPROFEN|NUROFEN ADVANCE|NUROFEN MAX STRGTH MIG PAIN|NUROFEN MIGRAINE PAIN|NUROFEN TENSION HEADACHE|Neoprofen|SAREN|SOLUFENUM|SOLUPHENE";"Small molecule";"4.0";"352.48";"2";"4";"3.07";"37.30";"1";"1";"0";"4";"N";"0.82";"4.85";"None";"3.84";"1.34";"1";"MOL";"0";"15";"2";"1";"0";"206.1307";"0.14";"ACID";"C19H32N2O4";"CC(C)Cc1ccc(C(C)C(=O)O)cc1.NCCCC[C@H](N)C(=O)O";"IHHXIUAEPKVVII-ZSCHJXSPSA-N"
"CHEMBL517";"DISOPYRAMIDE";"(RS)-DISOPYRAMIDE|DICORANTIL|DISOPYRAMIDE|DL-DISOPYRAMIDE|Disopyramide|H-3292|ISORYTHM|LISPINE|Norpace|RITMILEN|RYTHMODAN P|SC-7031|SEARLE-703";"Small molecule";"4.0";"339.48";"52";"1679";"3.36";"59.22";"3";"1";"0";"8";"N";"0.80";"None";"10.42";"3.47";"0.57";"2";"MOL";"0";"25";"4";"2";"0";"339.2311";"-0.74";"BASE";"C21H29N3O";"CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C";"UVTNFZQICZKOEM-UHFFFAOYSA-N"
"CHEMBL92401";"IPRONIAZID";"IPRONIAZID|IPRONIAZIDE|Iproniazide|MARSILID";"Small molecule";"4.0";"179.22";"135";"2281";"0.72";"54.02";"3";"2";"0";"3";"Y";"0.67";"13.66";"3.82";"0.31";"0.31";"1";"MOL";"0";"13";"4";"2";"0";"179.1059";"-1.53";"NEUTRAL";"C9H13N3O";"CC(C)NNC(=O)c1ccncc1";"NYMGNSNKLVNMIA-UHFFFAOYSA-N"
"CHEMBL1200774";"FLUPREDNISOLONE";"Alphadrol|FLUPREDNISOLONE|NSC-47439|U-7800";"Small molecule";"4.0";"378.44";"3";"10";"1.51";"94.83";"5";"3";"0";"2";"N";"0.68";"12.58";"None";"0.93";"0.93";"0";"MOL";"0";"27";"5";"3";"0";"378.1843";"2.33";"NEUTRAL";"C21H27FO5";"C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO";"MYYIMZRZXIQBGI-HVIRSNARSA-N"
"CHEMBL55400";"PROFLAVINE";"PROFLAVINE";"Small molecule";"4.0";"209.25";"38";"118";"2.55";"64.93";"3";"2";"0";"0";"N";"0.44";"None";"8.32";"1.85";"0.94";"3";"MOL";"0";"16";"3";"4";"0";"209.0953";"-0.44";"NEUTRAL";"C13H11N3";"Nc1ccc2cc3ccc(N)cc3nc2c1";"WDVSHHCDHLJJJR-UHFFFAOYSA-N"
"CHEMBL31965";"CANERTINIB";"CANERTINIB|CI-1033";"Small molecule";"3.0";"485.95";"507";"1332";"4.39";"88.61";"7";"2";"0";"9";"N";"0.34";"12.54";"6.87";"3.90";"3.79";"3";"MOL";"0";"34";"8";"2";"0";"485.1630";"-1.82";"NEUTRAL";"C24H25ClFN5O3";"C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1";"OMZCMEYTWSXEPZ-UHFFFAOYSA-N"
"CHEMBL1092581";"NESBUVIR";"HCV 796|HCV-796|NESBUVIR";"Small molecule";"2.0";"446.50";"10";"131";"3.23";"99.85";"5";"2";"0";"7";"N";"0.58";"None";"None";"1.60";"1.60";"3";"MOL";"0";"31";"7";"2";"0";"446.1312";"-0.68";"NEUTRAL";"C22H23FN2O5S";"CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12";"WTDWVLJJJOTABN-UHFFFAOYSA-N"
"CHEMBL346977";"FONAZINE";"8599 R.P.|BANISTYL|DIMETOTIAZINE|IL-6302|MIGRISTENE";"Small molecule";"4.0";"391.56";"4";"8";"3.49";"43.86";"5";"0";"0";"5";"N";"0.78";"None";"8.99";"3.34";"1.74";"2";"MOL";"0";"26";"5";"0";"0";"391.1388";"-1.63";"BASE";"C19H25N3O2S2";"CC(CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21)N(C)C";"VWNWVCJGUMZDIU-UHFFFAOYSA-N"
"CHEMBL3235620";"ANTROQUINONOL";"ANTROQUINONOL A|Antroquinonol|HOCENA|J3.387.174K";"Small molecule";"2.0";"390.56";"4";"8";"5.50";"55.76";"4";"1";"1";"10";"N";"0.50";"13.51";"None";"4.73";"4.73";"0";"MOL";"0";"28";"4";"1";"1";"390.2770";"2.46";"NEUTRAL";"C24H38O4";"COC1=C(OC)[C@H](O)[C@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H](C)C1=O";"LJTSIMVOOOLKOL-FNRDIUJOSA-N"
"CHEMBL520642";"CEFTOBIPROLE";"BAL-9141-000|BAL-9141000|BAL9141-000|CEFTOBIPROLE|RO 63-9141|RO-63-9141|RO-639141|Zeftera|Zevtera";"Small molecule";"3.0";"534.58";"85";"1184";"-1.44";"203.44";"12";"5";"2";"6";"N";"0.09";"3.00";"10.40";"-4.71";"-6.17";"1";"MOL";"0";"36";"14";"6";"3";"534.1104";"-0.12";"ZWITTERION";"C20H22N8O6S2";"Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(/C=C4\CCN([C@@H]5CCNC5)C4=O)CS[C@H]23)ns1";"VOAZJEPQLGBXGO-SDAWRPRTSA-N"
"CHEMBL17350";"TRAXOPRODIL";"CP-101,606|CP-101606|TRAXOPRODIL|Traxoprodil";"Small molecule";"2.0";"327.42";"23";"55";"2.80";"63.93";"4";"3";"0";"4";"N";"0.81";"9.54";"8.64";"2.06";"1.04";"2";"MOL";"0";"24";"4";"3";"0";"327.1834";"0.26";"BASE";"C20H25NO3";"C[C@@H]([C@@H](O)c1ccc(O)cc1)N1CCC(O)(c2ccccc2)CC1";"QEMSVZNTSXPFJA-HNAYVOBHSA-N"
"CHEMBL3622820";"ITACITINIB";"INCB-039110|INCB-39110|INCB039110|ITACITINIB";"Small molecule";"3.0";"553.52";"5";"15";"3.60";"119.62";"8";"1";"1";"5";"N";"0.38";"13.89";"6.68";"1.88";"1.80";"4";"MOL";"0";"40";"10";"1";"1";"553.1962";"-1.08";"NEUTRAL";"C26H23F4N9O";"N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1";"KTBSXLIQKWEBRB-UHFFFAOYSA-N"
"CHEMBL1095777";"INDACATEROL";"INDACATEROL|INDACTEROL|ONBREZ|QAB-149|QAB149|QABI49";"Small molecule";"4.0";"392.50";"45";"1213";"3.15";"85.35";"4";"4";"0";"6";"N";"0.52";"8.51";"9.71";"3.26";"2.32";"3";"MOL";"0";"29";"5";"4";"0";"392.2100";"0.35";"BASE";"C24H28N2O3";"CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2";"QZZUEBNBZAPZLX-QFIPXVFZSA-N"
"CHEMBL3186849";"CPI 613";"CPI 613|CPI-613|DEVIMISTAT";"Small molecule";"3.0";"388.60";"3";"13";"6.26";"37.30";"3";"1";"1";"13";"N";"0.41";"4.47";"None";"6.22";"3.39";"2";"MOL";"0";"26";"2";"1";"1";"388.1531";"-0.35";"ACID";"C22H28O2S2";"O=C(O)CCCCC(CCSCc1ccccc1)SCc1ccccc1";"ZYRLHJIMTROTBO-UHFFFAOYSA-N"
"CHEMBL4650316";"GIREDESTRANT";"GDC-9545|GIREDESTRANT|RO-7197597|RO7197597";"Small molecule";"3.0";"522.56";"15";"79";"4.87";"54.53";"4";"3";"1";"9";"N";"0.35";"12.81";"7.15";"4.11";"3.92";"3";"MOL";"0";"37";"5";"3";"1";"522.2418";"-0.54";"NEUTRAL";"C27H31F5N4O";"C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)CO";"GQCXHIKRWBIQMD-AKJBCIBTSA-N"
"CHEMBL2105682";"EDOXABAN TOSYLATE";"DU-176B|EDOXABAN TOSILATE|EDOXABAN TOSYLATE|SAVAYSA";"Small molecule";"4.0";"720.27";"";"";"1.29";"136.63";"8";"3";"1";"5";"N";"0.48";"10.74";"6.33";"0.90";"0.87";"2";"MOL";"0";"37";"11";"3";"2";"547.1769";"-1.66";"NEUTRAL";"C31H38ClN7O7S2";"CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1.Cc1ccc(S(=O)(=O)O)cc1";"ZLFZITWZOYXXAW-QXXZOGQOSA-N"
"CHEMBL3287379";"CONTEZOLID";"CONTEZOLID|MRX-1|MRX-I";"Small molecule";"2.0";"408.34";"32";"265";"2.82";"87.91";"7";"1";"0";"5";"N";"0.76";"None";"1.23";"2.55";"2.55";"2";"MOL";"0";"29";"8";"1";"0";"408.1045";"-0.80";"NEUTRAL";"C18H15F3N4O4";"O=C1C=CN(c2c(F)cc(N3C[C@H](CNc4ccon4)OC3=O)c(F)c2F)CC1";"SULYVXZZUMRQAX-NSHDSACASA-N"
"CHEMBL336360";"IODOFILTIC ACID";"";"Small molecule";"2.0";"458.42";"1";"24";"7.24";"37.30";"1";"1";"1";"15";"N";"0.22";"5.00";"None";"8.61";"6.23";"1";"MOL";"0";"25";"2";"1";"1";"458.1682";"0.12";"ACID";"C22H35IO2";"CC(CCCCCCCCCCCCc1ccc(I)cc1)CC(=O)O";"NPCIWINHUDIWAV-UHFFFAOYSA-N"
"CHEMBL3188576";"DIHYDROSTREPTOMYCIN SULFATE";"DIHYDROSTREPTOMYCIN SESQUISULFATE|DIHYDROSTREPTOMYCIN SULFATE|DIHYDROSTREPTOMYCIN SULPHATE|NSC-756739";"Small molecule";"4.0";"1461.43";"3";"3";"-7.95";"334.59";"15";"15";"3";"9";"N";"0.09";"11.91";"11.20";"-7.35";"-12.52";"0";"MOL";"0";"40";"19";"17";"3";"583.2813";"1.67";"BASE";"C42H88N14O36S3";"CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O.CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O";"CZWJCQXZZJHHRH-YCRXJPFRSA-N"
"CHEMBL591";"ETHCHLORVYNOL";"ALVINOL|ARVYNOL|ETHCHLORVYNOL|ETHCHLORVYNOL CIV|Ethchlorvynol|NORMOSON|NOSTEL|NSC-30372|Placidyl|ROERIDORM|SERENESIL|SERENSIL";"Small molecule";"4.0";"144.60";"4";"32";"1.51";"20.23";"1";"1";"0";"2";"Y";"0.58";"12.88";"None";"1.62";"1.62";"0";"MOL";"0";"9";"1";"1";"0";"144.0342";"0.63";"NEUTRAL";"C7H9ClO";"C#CC(O)(/C=C/Cl)CC";"ZEHYJZXQEQOSON-AATRIKPKSA-N"
"CHEMBL1269025";"EDOXABAN";"DU-176|EDOXABAN|LIXIANA";"Small molecule";"4.0";"548.07";"6";"11";"1.29";"136.63";"8";"3";"1";"5";"N";"0.48";"10.74";"6.33";"0.90";"0.87";"2";"MOL";"0";"37";"11";"3";"2";"547.1769";"-1.66";"NEUTRAL";"C24H30ClN7O4S";"CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1";"HGVDHZBSSITLCT-JLJPHGGASA-N"
"CHEMBL1201256";"TRIMETHOBENZAMIDE";"AMETIK DAMLA|TRIMETHOBENZAMIDE";"Small molecule";"4.0";"388.46";"12";"33";"2.58";"69.26";"6";"1";"0";"10";"N";"0.67";"None";"8.77";"2.16";"0.77";"2";"MOL";"0";"28";"7";"1";"0";"388.1998";"-0.90";"BASE";"C21H28N2O5";"COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC";"FEZBIKUBAYAZIU-UHFFFAOYSA-N"
"CHEMBL4594352";"TLC-388";"LIPOTECAN|LIPOTHECAN FREE BASE|TLC-388";"Small molecule";"2.0";"850.71";"";"";"4.87";"305.11";"19";"1";"2";"11";"N";"0.10";"7.61";"10.13";"3.64";"3.05";"5";"MOL";"0";"62";"23";"1";"2";"850.1831";"0.19";"BASE";"C39H30N8O15";"CC[C@@]1(OC(=O)C(C)ON=C2c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3-c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1";"JCCCLGDYMMTBPM-HXDHBHDHSA-N"
"CHEMBL14935";"TEZAMPANEL";"LY-293,558|LY-293558|NGX-424";"Small molecule";"2.0";"279.34";"20";"94";"0.61";"103.79";"5";"3";"0";"4";"N";"0.75";"1.61";"8.25";"-1.16";"-1.24";"1";"MOL";"0";"20";"7";"3";"0";"279.1695";"0.52";"ACID";"C13H21N5O2";"O=C(O)[C@@H]1C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]2CN1";"ZXFRFPSZAKNPQQ-YTWAJWBKSA-N"
"CHEMBL3963485";"ROGARATINIB";"BAY-1163877|ROGARATINIB";"Small molecule";"2.0";"466.57";"3";"6";"2.59";"107.01";"9";"2";"0";"6";"N";"0.45";"14.00";"4.68";"1.90";"1.90";"4";"MOL";"0";"33";"9";"3";"0";"466.1787";"-0.91";"NEUTRAL";"C23H26N6O3S";"COCc1c(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnn2c1CN1CCNC(=O)C1";"HNLRRJSKGXOYNO-UHFFFAOYSA-N"
"CHEMBL3623290";"AZD-3759";"AZD 3759|AZD-3759|AZD3759|ZORIFERTINIB";"Small molecule";"2.0";"459.91";"42";"108";"4.31";"79.82";"7";"1";"0";"4";"N";"0.62";"13.81";"7.10";"4.03";"3.86";"3";"MOL";"0";"32";"8";"1";"0";"459.1473";"-1.19";"NEUTRAL";"C22H23ClFN5O3";"COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C";"MXDSJQHFFDGFDK-CYBMUJFWSA-N"
"CHEMBL221326";"DIQUAFOSOL";"DIQUAFOSOL|INS-365";"Small molecule";"3.0";"790.31";"7";"38";"-4.19";"404.45";"21";"10";"3";"14";"N";"0.08";"0.59";"None";"-5.32";"-14.82";"2";"MOL";"0";"49";"27";"10";"3";"789.9938";"0.76";"ACID";"C18H26N4O23P4";"O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1";"NMLMACJWHPHKGR-NCOIDOBVSA-N"
"CHEMBL1201863";"DEXLANSOPRAZOLE";"(R)-LANSOPRAZOLE|DEXILANT|DEXILANT SOLUTAB|DEXLANSOPRAZOLE|KAPIDEX|Kapidex|LANSOPRAZOLE R-FORM|LANSOPRAZOLE, (R)-|NSC-758710|T-168390|TAK-390";"Small molecule";"4.0";"369.37";"14";"17";"3.52";"73.86";"4";"1";"0";"5";"N";"0.70";"9.35";"4.16";"3.03";"3.03";"3";"MOL";"0";"25";"5";"1";"0";"369.0759";"-0.96";"NEUTRAL";"C16H14F3N3O2S";"Cc1c(OCC(F)(F)F)ccnc1C[S@@+]([O-])c1nc2ccccc2[nH]1";"MJIHNNLFOKEZEW-RUZDIDTESA-N"
"CHEMBL3989716";"PROPOXYPHENE NAPSYLATE";"D-PROPOXYPHENE NAPSYLATE HYDRATE|DEXTROPROPOXYPHENE NAPSILATE|Darvon-N|PROPOXYPHENE NAPSYLATE|PROPOXYPHENE NAPSYLATE CII|PROPOXYPHENE NAPSYLATE MONOHYDRATE";"Small molecule";"4.0";"565.73";"";"";"4.28";"29.54";"3";"0";"0";"8";"N";"0.67";"None";"9.52";"4.90";"2.80";"2";"MOL";"0";"25";"3";"0";"0";"339.2198";"-0.24";"BASE";"C32H39NO6S";"CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C.O.O=S(=O)(O)c1ccc2ccccc2c1";"GBKONKCASNNUQD-VGHSCWAPSA-N"
"CHEMBL1200610";"LORACARBEF";"LORACARBEF|LORACARBEF MONOHYDRATE|LY-163892 MONOHYDRATE|LY163892 MONOHYDRATE|Lorabid";"Small molecule";"4.0";"367.79";"";"";"0.71";"112.73";"4";"3";"0";"4";"N";"0.69";"2.93";"7.23";"-2.40";"-2.76";"1";"MOL";"0";"24";"7";"4";"0";"349.0829";"0.23";"ACID";"C16H18ClN3O5";"N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1.O";"GPYKKBAAPVOCIW-HSASPSRMSA-N"
"CHEMBL3545096";"BGT-226";"BGT-226|BGT226|NVP-BGT-226|NVP-BGT226";"Small molecule";"2.0";"650.61";"109";"1156";"4.38";"77.21";"8";"1";"1";"4";"N";"0.37";"None";"8.82";"4.37";"2.94";"5";"MOL";"0";"39";"8";"1";"1";"534.1991";"-1.31";"BASE";"C32H29F3N6O6";"COc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c(=O)n4C)cn1.O=C(O)/C=C\C(=O)O";"YUXMAKUNSXIEKN-BTJKTKAUSA-N"
"CHEMBL482950";"PEXACERFONT";"BMS-562086|BMS562086|CRF1 ANTAGONIST|DPC-A69448|PEXACERFONT|Pexacerfont";"Small molecule";"3.0";"340.43";"22";"227";"3.33";"77.23";"7";"1";"0";"5";"N";"0.77";"None";"3.06";"3.37";"3.37";"3";"MOL";"0";"25";"7";"1";"0";"340.2012";"-1.50";"NEUTRAL";"C18H24N6O";"CC[C@@H](C)Nc1nc(C)nc2c(-c3ccc(OC)nc3C)c(C)nn12";"LBWQSAZEYIZZCE-SNVBAGLBSA-N"
"CHEMBL2364619";"METHYLSAMIDORPHAN";"ALKS 37|ALKS-37 CATION|METHYLSAMIDORPHAN|METHYLSAMIDORPHAN CATION|METHYLSAMIDORPHAN ION|Methylsamidorphan|RDC-1036|RDC-1036 CATION|RDC-1036-00|RDC-103600|RDC-103603";"Small molecule";"2.0";"385.48";"";"";"1.40";"100.62";"4";"3";"0";"3";"N";"0.68";"7.94";"None";"-2.64";"-1.10";"1";"MOL";"0";"28";"6";"4";"0";"385.2122";"1.29";"NEUTRAL";"C22H29N2O4+";"C[N@+]1(CC2CC2)CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(N)=O)c(O)c13";"ATCVVCBJNHXIEX-ZAHKBLQYSA-O"
"CHEMBL2107371";"SELODENOSON";"DTI-0009|GR-56072|GR56072|RG-14202|SELODENOSON|Selodenoson";"Small molecule";"2.0";"376.42";"";"";"-0.06";"134.42";"9";"4";"0";"5";"N";"0.57";"12.39";"4.71";"-0.34";"-0.34";"2";"MOL";"0";"27";"10";"4";"0";"376.1859";"0.04";"NEUTRAL";"C17H24N6O4";"CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O";"GWVQGVCXFNYGFP-PFHKOEEOSA-N"
"CHEMBL1742471";"EBROTIDINE";"EBROTIDINE";"Small molecule";"4.0";"477.44";"6";"28";"2.05";"135.82";"6";"3";"0";"9";"N";"0.29";"None";"8.49";"1.42";"0.43";"2";"MOL";"0";"26";"8";"5";"0";"475.9758";"-1.73";"NEUTRAL";"C14H17BrN6O2S3";"NC(N)=Nc1nc(CSCCN/C=N/S(=O)(=O)c2ccc(Br)cc2)cs1";"ZQHFZHPUZXNPMF-UHFFFAOYSA-N"
"CHEMBL1084617";"TEMANOGREL";"APD-791|APD791|TEMANOGREL|Temanogrel";"Small molecule";"2.0";"436.51";"10";"37";"3.06";"77.85";"7";"1";"0";"8";"N";"0.58";"None";"6.76";"2.55";"2.46";"3";"MOL";"0";"32";"8";"1";"0";"436.2111";"-1.86";"NEUTRAL";"C24H28N4O4";"COc1cccc(C(=O)Nc2ccc(OCCN3CCOCC3)c(-c3ccnn3C)c2)c1";"ZEOQUKRCASTCFR-UHFFFAOYSA-N"
"CHEMBL376897";"METHSCOPOLAMINE";"(-)-N-METHYLSCOPOLAMINE|METHSCOPOLAMINE CATION|METHSCOPOLAMINE ION|METHYLSCOPOLAMINE|Methylscopolamine|N-METHYLHYOSCINE|N-METHYLSCOPOLAMINE";"Small molecule";"4.0";"318.39";"24";"78";"1.06";"59.06";"4";"1";"0";"4";"N";"0.51";"None";"None";"-3.27";"-3.27";"1";"MOL";"0";"23";"5";"1";"0";"318.1700";"1.14";"NEUTRAL";"C18H24NO4+";"C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12";"LZCOQTDXKCNBEE-IKIFYQGPSA-N"
"CHEMBL2107772";"RIMACALIB";"RIMACALIB|SMP-114";"Small molecule";"2.0";"394.45";"";"";"4.31";"74.38";"4";"2";"0";"4";"N";"0.51";"None";"5.49";"4.02";"4.02";"3";"MOL";"0";"29";"6";"2";"0";"394.1805";"-1.20";"NEUTRAL";"C22H23FN4O2";"C[C@@H](c1ccc(-c2ccccc2)c(F)c1)c1cc(NC(=N)N2CCOCC2)on1";"MYTIJGWONQOOLC-HNNXBMFYSA-N"
"CHEMBL1094966";"PIRBUTEROL";"ARA-211|PIRBUTEROL|Pirbuterol";"Small molecule";"4.0";"240.30";"7";"41";"0.70";"85.61";"5";"4";"0";"4";"N";"0.62";"8.79";"9.59";"-0.66";"-1.78";"1";"MOL";"0";"17";"5";"4";"0";"240.1474";"0.20";"BASE";"C12H20N2O3";"CC(C)(C)NCC(O)c1ccc(O)c(CO)n1";"VQDBNKDJNJQRDG-UHFFFAOYSA-N"
"CHEMBL447955";"SERLOPITANT";"MK-0594|SERLOPITANT|Serlopitant|VPD-737";"Small molecule";"3.0";"555.53";"14";"57";"7.68";"29.54";"3";"0";"2";"5";"N";"0.35";"None";"2.07";"6.75";"6.75";"2";"MOL";"0";"39";"3";"0";"2";"555.2008";"-0.04";"NEUTRAL";"C29H28F7NO2";"C[C@@H](O[C@H]1CC[C@@H]2CN(C3=CC(=O)CC3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1";"FLNYCRJBCNNHRH-OIYLJQICSA-N"
"CHEMBL2219417";"IOFORMINOL";"AN-113111|FEK-256-062|GE-145|IOFORMINOL";"Unknown";"2.0";"1522.13";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1521.6820";"None";"None";"C33H40I6N6O15";"O=CN(CC(O)CN(C=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I";"BFVVDRUCXCIALU-UHFFFAOYSA-N"
"CHEMBL4283683";"DOMATINOSTAT";"4SC-202|DOMATINOSTAT|HDAC INHIBITOR 4SC-202";"Small molecule";"2.0";"447.52";"15";"25";"3.36";"112.01";"7";"2";"0";"6";"N";"0.35";"None";"3.24";"2.83";"2.83";"4";"MOL";"0";"32";"8";"3";"0";"447.1365";"-1.37";"NEUTRAL";"C23H21N5O3S";"Cn1cc(-c2ccc(S(=O)(=O)n3ccc(/C=C/C(=O)Nc4ccccc4N)c3)cc2)cn1";"PRXXYMVLYKJITB-IZZDOVSWSA-N"
"CHEMBL1583";"BACAMPICILLIN";"BACAMPICILLIN|Bacampicillin|PENGLOBE";"Small molecule";"4.0";"465.53";"6";"42";"1.30";"137.26";"9";"2";"0";"7";"N";"0.35";"11.72";"7.23";"1.47";"1.25";"1";"MOL";"0";"32";"10";"3";"0";"465.1570";"0.47";"NEUTRAL";"C21H27N3O7S";"CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C";"PFOLLRNADZZWEX-FFGRCDKISA-N"
"CHEMBL3544988";"DAPRODUSTAT";"DAPRODUSTAT|GSK-1278863|GSK1278863";"Small molecule";"3.0";"393.44";"5";"11";"1.26";"124.09";"5";"2";"0";"5";"N";"0.68";"2.38";"None";"1.40";"-4.12";"0";"MOL";"0";"28";"9";"2";"0";"393.1900";"-0.34";"ACID";"C19H27N3O6";"O=C(O)CNC(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O";"RUEYEZADQJCKGV-UHFFFAOYSA-N"
"CHEMBL4297484";"BP-14979";"BP-14979|BP1.4979";"Small molecule";"2.0";"398.55";"";"";"2.78";"68.60";"5";"1";"0";"8";"N";"0.73";"None";"8.63";"2.65";"1.40";"1";"MOL";"0";"29";"6";"1";"0";"398.2682";"-1.76";"BASE";"C23H34N4O2";"COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(C#N)c3)CC2)CC1";"PLMAPPWZOQMTBI-XUTJKUGGSA-N"
"CHEMBL260538";"ULIPRISTAL ACETATE";"CDB-2914|ELLA|ELLAONE|ESMYA|PGL-4001|RTI-3021-012|ULIPRISTAL ACET|ULIPRISTAL ACETATE|ULIPRISTAL ACETATE |Ulipristal acetate|VA-2914|VA2914";"Small molecule";"4.0";"475.63";"3";"7";"5.54";"63.68";"5";"0";"1";"4";"N";"0.53";"None";"4.89";"4.62";"4.62";"1";"MOL";"0";"35";"5";"0";"1";"475.2723";"1.19";"NEUTRAL";"C30H37NO4";"CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C";"OOLLAFOLCSJHRE-ZHAKMVSLSA-N"
"CHEMBL3545414";"RIVOCERANIB MESYLATE";"APATINIB MESYLATE|Aitan|Apatinib (registered name in China)|RIVOCERANIB MESYLATE|YN-968D1";"Small molecule";"3.0";"493.59";"3";"5";"4.68";"90.70";"5";"2";"0";"6";"N";"0.63";"None";"5.41";"4.29";"4.29";"3";"MOL";"0";"30";"6";"2";"0";"397.1903";"-1.29";"NEUTRAL";"C25H27N5O4S";"CS(=O)(=O)O.N#CC1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CCCC1";"FYJROXRIVQPKRY-UHFFFAOYSA-N"
"CHEMBL45816";"MIBEFRADIL";"MIBEFRADIL|POSICOR 100|POSICOR 50|Posicor";"Small molecule";"4.0";"495.64";"74";"313";"5.27";"67.45";"5";"1";"1";"11";"N";"0.37";"12.54";"9.82";"5.16";"2.75";"3";"MOL";"0";"36";"6";"1";"1";"495.2897";"-0.56";"BASE";"C29H38FN3O3";"COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C";"HBNPJJILLOYFJU-VMPREFPWSA-N"
"CHEMBL2219413";"BRILACIDIN";"BRILACIDIN|PMX-30063 FREE BASE|PMX30063|PMX30063 FREE BASE";"Small molecule";"2.0";"936.92";"4";"33";"3.68";"308.50";"12";"12";"3";"20";"N";"0.03";"11.91";"12.25";"0.69";"-8.70";"3";"MOL";"0";"66";"20";"14";"3";"936.3942";"-0.39";"BASE";"C40H50F6N14O6";"N=C(N)NCCCCC(=O)Nc1cc(C(F)(F)F)cc(NC(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCNC(=N)N)c3O[C@@H]3CCNC3)ncn2)c1O[C@@H]1CCNC1";"QPDYBCZNGUJZDK-DNQXCXABSA-N"
"CHEMBL595573";"MK-0557";"MK-0557|MK0557";"Small molecule";"3.0";"406.42";"38";"88";"3.60";"86.11";"6";"1";"0";"3";"N";"0.67";"11.29";"3.03";"3.51";"3.51";"3";"MOL";"0";"30";"7";"1";"0";"406.1441";"-1.36";"NEUTRAL";"C22H19FN4O3";"O=C1O[C@]2(CC[C@H](C(=O)Nc3ccn(-c4ccccc4F)n3)CC2)c2cnccc21";"RMYZIRFUCOMQRH-CAJLXGCNSA-N"
"CHEMBL3301609";"TOREFORANT";"JNJ-38518168|TOREFORANT|Toreforant";"Small molecule";"2.0";"392.55";"3";"7";"4.48";"69.73";"5";"2";"0";"6";"N";"0.61";"11.90";"9.41";"3.97";"1.96";"3";"MOL";"0";"29";"6";"2";"0";"392.2688";"-1.08";"BASE";"C23H32N6";"Cc1cc(C)c2nc(-c3cnc(NCCCC4CCN(C)CC4)nc3C)[nH]c2c1";"FCRFVPZAXGJLPW-UHFFFAOYSA-N"
"CHEMBL4297381";"TRIMEBUTINE 3-THIOCARBAMOYLBENZENESULFONATE";"GIC 1001|GIC-1001|TRIMEBUTINE 3-THIOCARBAMOYLBENZENESULFONATE";"Small molecule";"2.0";"604.75";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"604.1913";"None";"None";"C29H36N2O8S2";"CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C.NC(=S)c1cccc(S(=O)(=O)O)c1";"ACKBGPXURGPUEW-UHFFFAOYSA-N"
"CHEMBL2103812";"GOLOTIMOD";"GOLOTIMOD|SCV-07";"Small molecule";"2.0";"333.34";"9";"10";"0.47";"145.51";"4";"5";"0";"8";"N";"0.47";"1.98";"9.31";"-2.04";"-5.12";"2";"MOL";"0";"24";"8";"6";"1";"333.1325";"0.28";"ZWITTERION";"C16H19N3O5";"N[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O";"CATMPQFFVNKDEY-YPMHNXCESA-N"
"CHEMBL4297479";"NESOLICAFTOR";"NESOLICAFTOR|NESOLICITOR|PTI-428";"Small molecule";"2.0";"354.37";"";"";"2.45";"114.28";"7";"2";"0";"5";"N";"0.72";"11.85";"None";"0.67";"0.67";"3";"MOL";"0";"26";"8";"2";"0";"354.1328";"-1.39";"NEUTRAL";"C18H18N4O4";"C[C@@H](O)c1nnc([C@H]2C[C@H](NC(=O)c3cc(-c4ccccc4)no3)C2)o1";"XPEHHUISIBFLHX-RAIGVLPGSA-N"
"CHEMBL1214827";"ONALESPIB";"AT-13387|AT13387|ATI-13387X|ATI13387X|ONALESPIB";"Small molecule";"2.0";"409.53";"40";"100";"3.12";"67.25";"5";"2";"0";"4";"N";"0.81";"8.51";"7.78";"3.43";"3.17";"2";"MOL";"0";"30";"6";"2";"0";"409.2365";"-0.76";"NEUTRAL";"C24H31N3O3";"CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O";"IFRGXKKQHBVPCQ-UHFFFAOYSA-N"
"CHEMBL3678076";"EVENAMIDE";"EVENAMIDE|NW-3509";"Small molecule";"2.0";"278.40";"3";"4";"2.09";"41.57";"3";"1";"0";"9";"N";"0.70";"None";"8.64";"2.10";"0.85";"1";"MOL";"0";"20";"4";"1";"0";"278.1994";"-1.17";"BASE";"C16H26N2O2";"CCCCOc1cccc(CCNCC(=O)N(C)C)c1";"GRHBODILPPXVKN-UHFFFAOYSA-N"
"CHEMBL3707350";"NAQUOTINIB MESYLATE";"ASP-8273 MESILATE|ASP-8273 MESYLATE|ASP8273 mesilate|NAQUOTINIB MESILATE|NAQUOTINIB MESYLATE";"Small molecule";"3.0";"658.83";"";"";"2.26";"120.16";"9";"2";"1";"9";"N";"0.44";"13.69";"8.51";"3.31";"2.11";"2";"MOL";"0";"41";"11";"3";"2";"562.3380";"-1.12";"BASE";"C31H46N8O6S";"C=CC(=O)N1CC[C@@H](Oc2nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3)c(C(N)=O)nc2CC)C1.CS(=O)(=O)O";"ALDUQYYVQWGTMR-GJFSDDNBSA-N"
"CHEMBL566315";"OBETICHOLIC ACID";"6-ECDCA|6-ETHYLCHENODEOXYCHOLIC ACID|DSP-1747|INT-747|OBETICHOLIC ACID|OCALIVA|Obeticholic Acid";"Small molecule";"4.0";"420.63";"18";"192";"5.11";"77.76";"3";"3";"1";"5";"N";"0.58";"4.60";"None";"4.52";"1.79";"0";"MOL";"0";"30";"4";"3";"1";"420.3240";"2.32";"ACID";"C26H44O4";"CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12";"ZXERDUOLZKYMJM-ZWECCWDJSA-N"
"CHEMBL1241348";"FALDAPREVIR";"BI 201335|BI-201335|BI201335|FALDAPREVIR";"Small molecule";"3.0";"869.84";"84";"153";"6.30";"198.38";"11";"4";"3";"13";"N";"0.14";"3.38";"1.11";"6.51";"2.99";"3";"MOL";"0";"57";"15";"4";"3";"868.2465";"-0.10";"ACID";"C40H49BrN6O9S";"C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(=O)C(C)C)n3)nc3c(Br)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)O";"LLGDPTDZOVKFDU-XUHJSTDZSA-N"
"CHEMBL56564";"TROPISETRON";"ICS-205-930|NAVOBAN|NOVABAN|NSC-759842|SDZ-ICS-930|TROPISETRON|TROPISETRON (AS HYDROCHLORIDE)|TROPISETRON HCL|TROPISETRON HYDROCHLORIDE|TROPISETRON MONOHYDROCHLORIDE";"Small molecule";"4.0";"284.36";"137";"698";"2.95";"45.33";"3";"1";"0";"2";"Y";"0.86";"12.18";"9.34";"2.63";"0.70";"2";"MOL";"0";"21";"4";"1";"0";"284.1525";"0.37";"BASE";"C17H20N2O2";"CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1c[nH]c3ccccc13)C2";"ZNRGQMMCGHDTEI-ITGUQSILSA-N"
"CHEMBL4297915";"CIMLANOD";"BMS-986231|CIMLANOD|CXL-1427";"Small molecule";"2.0";"177.18";"";"";"0.26";"79.54";"4";"2";"0";"2";"N";"0.63";"7.93";"None";"0.01";"-0.04";"1";"MOL";"0";"11";"5";"2";"0";"177.0096";"-0.99";"NEUTRAL";"C5H7NO4S";"Cc1ccc(S(=O)(=O)NO)o1";"LIXKIXWSKOENAB-UHFFFAOYSA-N"
"CHEMBL1649931";"PF-232798";"PF-00232798|PF-232798";"Small molecule";"2.0";"509.67";"13";"24";"4.31";"70.47";"5";"1";"1";"7";"N";"0.60";"None";"9.58";"1.99";"-0.19";"2";"MOL";"0";"37";"7";"1";"1";"509.3166";"-1.08";"BASE";"C29H40FN5O2";"CC(=O)N[C@@H](CCN1[C@@H]2CC[C@H]1C[C@@H](n1c(C)nc3c1CCN(C(=O)C(C)C)C3)C2)c1cccc(F)c1";"QETUKYDWZIRTEI-QUMGSSFMSA-N"
"CHEMBL2042122";"FLUTEMETAMOL F 18";"(18F)AH110690|(18F)FLUTEMETAMOL|FLUTEMETAMOL ((SUP18)F)|FLUTEMETAMOL (18F)|FLUTEMETAMOL F 18|FLUTEMETAMOL F-18|Flutemetamol F18|VIZAMYL|[18F]-Flutemetamol F18|[18F]AH110690";"Small molecule";"4.0";"273.32";"2";"5";"3.85";"45.15";"4";"2";"0";"2";"N";"0.75";"9.23";"2.89";"3.45";"3.44";"3";"MOL";"0";"19";"3";"2";"0";"274.0576";"-1.78";"NEUTRAL";"C14H11FN2OS";"CNc1ccc(-c2nc3ccc(O)cc3s2)cc1[18F]";"VVECGOCJFKTUAX-HUYCHCPVSA-N"
"CHEMBL3039533";"GRAZOPREVIR";"GRAZOPREVIR";"Small molecule";"3.0";"784.93";"";"";"3.30";"195.22";"11";"3";"2";"7";"N";"0.35";"3.77";"1.79";"3.35";"2.50";"2";"MOL";"0";"54";"15";"3";"2";"766.3360";"0.23";"ACID";"C38H52N6O10S";"C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1.O";"RXSARIJMSJWJLZ-CIAYNJNFSA-N"
"CHEMBL27810";"CELIPROLOL";"CELIPROLOL|CELIPROLOL PCH";"Small molecule";"4.0";"379.50";"10";"20";"2.89";"90.90";"5";"3";"0";"9";"N";"0.57";"13.55";"9.66";"1.50";"-0.72";"1";"MOL";"0";"27";"7";"3";"0";"379.2471";"-1.22";"BASE";"C20H33N3O4";"CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C(C)=O)c1";"JOATXPAWOHTVSZ-UHFFFAOYSA-N"
"CHEMBL647";"APRACLONIDINE";"APRACLONIDINE|Apraclonidine|IOPIDINE";"Small molecule";"4.0";"245.11";"24";"65";"1.76";"62.44";"2";"3";"0";"1";"N";"0.66";"None";"9.71";"1.21";"-0.16";"1";"MOL";"0";"15";"4";"4";"0";"244.0283";"-0.54";"BASE";"C9H10Cl2N4";"Nc1cc(Cl)c(N=C2NCCN2)c(Cl)c1";"IEJXVRYNEISIKR-UHFFFAOYSA-N"
"CHEMBL2105902";"BATABULIN SODIUM";"BATABULIN SODIUM|T-138067 SODIUM|T138067-SODIUM";"Small molecule";"2.0";"393.24";"";"";"3.33";"55.40";"3";"1";"0";"4";"N";"0.51";"5.80";"None";"3.16";"2.29";"2";"MOL";"0";"24";"4";"1";"0";"371.0051";"-1.41";"ACID";"C13H6F6NNaO3S";"COc1ccc([N-]S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1F.[Na+]";"UWPXRVDIKGZQQW-UHFFFAOYSA-N"
"CHEMBL561371";"CXA-10";"CXA-10|E-10-NO2-18:1|OA-NO2";"Small molecule";"2.0";"327.47";"3";"5";"5.71";"80.44";"3";"1";"1";"16";"N";"0.22";"4.99";"None";"5.97";"3.59";"0";"MOL";"0";"23";"5";"1";"1";"327.2410";"0.49";"ACID";"C18H33NO4";"CCCCCCCC/C(=C\CCCCCCCC(=O)O)[N+](=O)[O-]";"WRADPCFZZWXOTI-BMRADRMJSA-N"
"CHEMBL1201084";"SODIUM IODIDE I 131";"HICON|IODINE (131I) SODIUM|IODOTOPE|Iodotope I-131|Iodotope Therapeutic|Oriodide|RADIOCAPS|Radiocaps-131|SODIUM IODIDE (131 I)|SODIUM IODIDE (131I)|SODIUM IODIDE (131I) CAPSULES|SODIUM IODIDE I 131|SODIUM IODIDE I-131|SODIUM IODIDE I131|SODIUM IODIDE, I-131|SODIUM IODIDE,I-131|SODIUM IODIDE-131|THERIODIDE-131|TRACERVIAL|Theriodide|Tracervial-131";"Small molecule";"4.0";"153.90";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"149.8942";"None";"None";"INa";"[131I-].[Na+]";"FVAUCKIRQBBSSJ-LAIFMVDKSA-M"
"CHEMBL3989844";"DEXTROAMPHETAMINE SACCHARATE";"D-AMPHETAMINE SACCHARATE|DEXAMFETAMINE HEMISACCHARATE|DEXAMFETAMINE SACCHARATE|DEXAMFETAPHINE SACCHARATE|DEXTROAMPHETAMINE SACCHARATE";"Small molecule";"4.0";"345.35";"";"";"1.58";"26.02";"1";"1";"0";"2";"Y";"0.65";"None";"10.01";"1.80";"-0.67";"1";"MOL";"0";"10";"1";"2";"0";"135.1048";"-0.02";"BASE";"C15H23NO8";"C[C@H](N)Cc1ccccc1.O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O";"VHKVKWTWHZUFIA-DGOKBZBKSA-N"
"CHEMBL36342";"OCTENIDINE HYDROCHLORIDE";"LAS-189962|LAS189962|OCTENIDINE DIHYDROCHLORIDE|OCTENIDINE HCL|OCTENIDINE HYDROCHLORIDE|Octenidine|SENSIDIN DO|WIN 41464-2|WIN-41464-2";"Small molecule";"2.0";"623.84";"17";"59";"9.63";"34.58";"4";"0";"2";"25";"N";"0.11";"None";"10.89";"11.06";"5.09";"2";"MOL";"0";"40";"4";"0";"2";"550.4974";"-0.16";"BASE";"C36H64Cl2N4";"CCCCCCCCN=c1ccn(CCCCCCCCCCn2ccc(=NCCCCCCCC)cc2)cc1.Cl.Cl";"SMGTYJPMKXNQFY-UHFFFAOYSA-N"
"CHEMBL1201234";"MEPHENTERMINE";"MEPHENTERMINE|Mephentermine";"Small molecule";"4.0";"163.26";"10";"12";"2.23";"12.03";"1";"1";"0";"3";"Y";"0.72";"None";"10.30";"2.52";"-0.22";"1";"MOL";"0";"12";"1";"1";"0";"163.1361";"-0.29";"BASE";"C11H17N";"CNC(C)(C)Cc1ccccc1";"RXQCGGRTAILOIN-UHFFFAOYSA-N"
"CHEMBL1201354";"TRIDIHEXETHYL";"TRIDIHEXETHYL|TRIDIHEXETHYL CATION|TRIDIHEXETHYL ION|Tridihexethyl";"Small molecule";"4.0";"318.53";"1";"2";"4.72";"20.23";"1";"1";"0";"8";"N";"0.69";"13.69";"None";"0.29";"0.29";"1";"MOL";"0";"23";"2";"1";"0";"318.2791";"0.06";"NEUTRAL";"C21H36NO+";"CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1";"NPRHVSBSZMAEIN-UHFFFAOYSA-N"
"CHEMBL2024517";"CARIPRAZINE HYDROCHLORIDE";"CARIPRAZINE HCL|CARIPRAZINE HYDROCHLORIDE|RGH-188 HCL|VRAYLAR";"Small molecule";"4.0";"463.88";"46";"1135";"4.34";"38.82";"3";"1";"0";"5";"N";"0.76";"None";"7.91";"4.06";"3.43";"1";"MOL";"0";"28";"5";"1";"0";"426.1953";"-1.50";"NEUTRAL";"C21H33Cl3N4O";"CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1.Cl";"GPPJWWMREQHLQT-BHQIMSFRSA-N"
"CHEMBL1097615";"NETIVUDINE";"882C-87|882C87|NETIVUDINE";"Small molecule";"3.0";"282.25";"2";"2";"-2.48";"124.78";"7";"4";"0";"2";"N";"0.45";"9.44";"None";"-1.55";"-1.55";"1";"MOL";"0";"20";"8";"4";"0";"282.0852";"1.26";"NEUTRAL";"C12H14N2O6";"CC#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O";"QLOCVMVCRJOTTM-SDNRWEOFSA-N"
"CHEMBL186141";"ANDROGRAPHOLIDE";"ANDROGRAPHOLIDE|HMPL-004|HMPL004|NSC-383468";"Small molecule";"3.0";"350.46";"115";"496";"1.96";"86.99";"5";"3";"0";"3";"N";"0.41";"13.48";"None";"1.66";"1.66";"0";"MOL";"0";"25";"5";"3";"0";"350.2093";"3.43";"NEUTRAL";"C20H30O5";"C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O";"BOJKULTULYSRAS-OTESTREVSA-N"
"CHEMBL1201207";"BETAMETHASONE PHOSPHORIC ACID";"BETAMETHASONE PHOSPHORIC ACID|Betamethasone phosphate";"Small molecule";"4.0";"472.45";"106";"265";"2.01";"141.36";"6";"4";"0";"4";"N";"0.46";"1.18";"None";"1.56";"-2.01";"0";"MOL";"0";"32";"8";"4";"0";"472.1662";"2.02";"ACID";"C22H30FO8P";"C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O";"VQODGRNSFPNSQE-DVTGEIKXSA-N"
"CHEMBL1201152";"NALMEFENE HYDROCHLORIDE";"JF-1 HYDROCHLORIDE|NALMEFENE HCL|NALMEFENE HYDROCHLORIDE|REVEX";"Small molecule";"4.0";"375.90";"3";"7";"2.51";"52.93";"4";"2";"0";"2";"N";"0.81";"10.35";"9.57";"1.95";"0.07";"1";"MOL";"0";"25";"4";"2";"0";"339.1834";"1.84";"BASE";"C21H26ClNO3";"C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl";"GYWMRGWFQPSQLK-OPHZJPRHSA-N"
"CHEMBL3828074";"ZIRITAXESTAT";"G-451990|G451990|GLPG-1690|GLPG1690|ZIRITAXESTAT|ZIRITAXESTATN";"Small molecule";"3.0";"588.71";"23";"105";"3.43";"104.24";"10";"1";"1";"7";"N";"0.35";"None";"7.85";"3.64";"3.07";"4";"MOL";"0";"42";"10";"1";"1";"588.2431";"-1.63";"NEUTRAL";"C30H33FN8O2S";"CCc1nc2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1";"REQQVBGILUTQNN-UHFFFAOYSA-N"
"CHEMBL267431";"ASOPRISNIL";"ASOPRISNIL|Asoprisnil|BAY86-5294|J-867|J867";"Small molecule";"3.0";"449.59";"7";"25";"5.43";"68.12";"5";"1";"1";"5";"N";"0.37";"7.39";"2.56";"4.28";"3.97";"1";"MOL";"0";"33";"5";"1";"1";"449.2566";"1.19";"NEUTRAL";"C28H35NO4";"COC[C@]1(OC)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(/C=N/O)cc3)C[C@@]21C";"GJMNAFGEUJBOCE-MEQIQULJSA-N"
"CHEMBL511115";"CILOMILAST";"ARIFLO|CILOMILAST|SB 207499|SB-207499";"Small molecule";"3.0";"343.42";"33";"208";"4.05";"79.55";"4";"1";"0";"5";"N";"0.87";"2.33";"None";"3.90";"0.38";"1";"MOL";"0";"25";"5";"1";"0";"343.1784";"0.16";"ACID";"C20H25NO4";"COc1ccc([C@]2(C#N)CC[C@@H](C(=O)O)CC2)cc1OC1CCCC1";"CFBUZOUXXHZCFB-OYOVHJISSA-N"
"CHEMBL2096642";"INAMRINONE LACTATE";"AMRINONE LACTATE|INAMRINONE LACTATE|INOCOR|Inamrinone lactate";"Small molecule";"4.0";"277.28";"";"";"1.02";"71.77";"3";"2";"0";"1";"N";"0.70";"11.01";"4.87";"-0.57";"-0.57";"2";"MOL";"0";"14";"4";"3";"0";"187.0746";"-0.67";"NEUTRAL";"C13H15N3O4";"CC(O)C(=O)O.Nc1cc(-c2ccncc2)c[nH]c1=O";"DOSIONJFGDSKCQ-UHFFFAOYSA-N"
"CHEMBL1008";"BEPRIDIL";"BEPRIDIL|Bepadin|Bepridil|Vascor";"Small molecule";"4.0";"366.55";"67";"226";"4.83";"15.71";"3";"0";"0";"10";"N";"0.60";"None";"9.16";"5.49";"3.73";"2";"MOL";"0";"27";"3";"0";"0";"366.2671";"-1.15";"BASE";"C24H34N2O";"CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1";"UIEATEWHFDRYRU-UHFFFAOYSA-N"
"CHEMBL3989948";"LANABECESTAT";"AZD-3293|AZD3293|LANABECESTAT|LY-3314814|LY3314814";"Small molecule";"3.0";"412.54";"4";"8";"4.24";"72.86";"5";"1";"0";"2";"N";"0.75";"None";"4.67";"4.67";"4.67";"2";"MOL";"0";"31";"5";"2";"0";"412.2263";"0.51";"NEUTRAL";"C26H28N4O";"CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(N=C(C)C(N)=N2)[C@]2(CC[C@H](OC)CC2)C3)c1";"WKDNQONLGXOZRG-HRNNMHKYSA-N"
"CHEMBL157366";"MOSEDIPIMOD";"EC-18|MOSEDIPIMOD";"Small molecule";"2.0";"634.98";"1";"2";"11.30";"78.90";"6";"0";"2";"33";"N";"0.03";"None";"None";"12.61";"12.61";"0";"MOL";"0";"45";"6";"0";"2";"634.5172";"0.81";"NEUTRAL";"C39H70O6";"CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(C)=O)COC(=O)CCCCCCCCCCCCCCC";"GAKUNXBDVGLOFS-DUZKARGPSA-N"
"CHEMBL329091";"BESIFOVIR";"Besifovir|LB80331";"Small molecule";"3.0";"299.23";"6";"66";"0.09";"136.38";"7";"3";"0";"5";"N";"0.66";"1.35";"3.58";"-3.09";"-3.68";"2";"MOL";"0";"20";"9";"4";"0";"299.0783";"-0.07";"ACID";"C10H14N5O4P";"Nc1ncc2ncn(CC3(OCP(=O)(O)O)CC3)c2n1";"KDNSSKPZBDNJDF-UHFFFAOYSA-N"
"CHEMBL1200632";"CLINDAMYCIN PALMITATE HYDROCHLORIDE";"CLINDAMYCIN PALMITATE HCL|CLINDAMYCIN PALMITATE HYDROCHLORIDE|Cleocin|NSC-759141|U-25,179 E|U-25179-E|U-25179E";"Small molecule";"4.0";"699.87";"1";"2";"6.42";"108.33";"8";"3";"2";"22";"N";"0.07";"12.59";"7.55";"7.96";"7.58";"0";"MOL";"0";"44";"8";"3";"2";"662.4095";"0.65";"NEUTRAL";"C34H64Cl2N2O6S";"CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([C@H](NC(=O)[C@@H]2C[C@@H](CCC)CN2C)[C@H](C)Cl)O[C@@H]1SC.Cl";"GTNDZRUWKHDICY-DJHAJVGHSA-N"
"CHEMBL1095283";"CARBENICILLIN PHENYL";"CARFECILLIN";"Small molecule";"4.0";"454.50";"1";"1";"2.01";"113.01";"6";"2";"0";"6";"N";"0.30";"3.29";"None";"2.62";"-0.81";"2";"MOL";"0";"32";"8";"2";"0";"454.1199";"0.32";"ACID";"C23H22N2O6S";"CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O";"NZDASSHFKWDBBU-KVMCETHSSA-N"
"CHEMBL1200555";"IOTROLAN";"IOTROL|IOTROLAN|ISOVIST 300|OSMOVIST 190|OSMOVIST 240|Osmovist|ZK 39 482|ZK-39-482|ZK-39482";"Unknown";"4.0";"1626.24";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1625.7293";"None";"None";"C37H48I6N6O18";"CN(C(=O)CC(=O)N(C)c1c(I)c(C(=O)NC(CO)C(O)CO)c(I)c(C(=O)NC(CO)C(O)CO)c1I)c1c(I)c(C(=O)NC(CO)C(O)CO)c(I)c(C(=O)NC(CO)C(O)CO)c1I";"XUHXFSYUBXNTHU-UHFFFAOYSA-N"
"CHEMBL377559";"RETASPIMYCIN HYDROCHLORIDE";"IPI-504|IPI-504 HYDROCHLORIDE|RETASPIMYCIN HCL|RETASPIMYCIN HYDROCHLORIDE";"Small molecule";"3.0";"624.18";"8";"14";"4.16";"172.60";"9";"6";"2";"6";"N";"0.16";"9.62";"4.55";"3.80";"3.79";"1";"MOL";"0";"42";"11";"7";"3";"587.3207";"1.92";"NEUTRAL";"C31H46ClN3O8";"C=CCNc1c(O)cc2c(O)c1C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)N2.Cl";"OIRUWDYJGMHDHJ-AFXVCOSJSA-N"
"CHEMBL77305";"RUBITECAN";"9-NC|9-NITRO-20(S)-CAMPTOTHECIN|9-NITRO-20-(S)-CAMPTOTHECIN|9-NITROCAMPTOTHECIN|RFS 2000|RFS-2000|RFS2000|RUBITECAN";"Small molecule";"3.0";"393.36";"33";"88";"1.99";"124.56";"8";"1";"0";"2";"N";"0.31";"11.71";"0.29";"1.16";"1.16";"3";"MOL";"0";"29";"9";"1";"0";"393.0961";"0.56";"NEUTRAL";"C20H15N3O6";"CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c([N+](=O)[O-])cccc3nc2-1";"VHXNKPBCCMUMSW-FQEVSTJZSA-N"
"CHEMBL3181957";"ALMITRINE MESYLATE";"ALMITRINE BISMESILATE|ALMITRINE BISMESYLATE|ALMITRINE DIMESILATE|ALMITRINE DIMESYLATE|ALMITRINE DIMETHANESULFONATE|ALMITRINE MESILATE|ALMITRINE MESYLATE|S-2620|Vectarion";"Small molecule";"4.0";"669.78";"5";"13";"4.26";"69.21";"7";"2";"0";"10";"N";"0.42";"None";"8.47";"6.05";"4.97";"3";"MOL";"0";"35";"7";"2";"0";"477.2453";"-1.26";"NEUTRAL";"C28H37F2N7O6S2";"C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1.CS(=O)(=O)O.CS(=O)(=O)O";"MRDBGMJEPGXQHJ-UHFFFAOYSA-N"
"CHEMBL2364612";"LATANOPROSTENE BUNOD";"BOL-303259-X|LATANOPROSTENE BUNOD|Latanoprostene bunod|NCX 116|NCX-116|PF-3187207|VYZULTA|Vesneo";"Small molecule";"4.0";"507.62";"";"";"3.77";"139.36";"8";"3";"1";"18";"N";"0.09";"None";"None";"3.79";"3.79";"1";"MOL";"0";"36";"9";"3";"1";"507.2832";"0.97";"NEUTRAL";"C27H41NO8";"O=C(CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O)OCCCCO[N+](=O)[O-]";"LOVMMUBRQUFEAH-UIEAZXIASA-N"
"CHEMBL1200385";"ARBUTAMINE HYDROCHLORIDE";"ARBUTAMINE HCL|ARBUTAMINE HYDROCHLORIDE|GP-2-121-3|Genesa";"Small molecule";"4.0";"353.85";"";"";"2.45";"92.95";"5";"5";"0";"8";"N";"0.38";"8.97";"9.76";"2.00";"0.77";"2";"MOL";"0";"23";"5";"5";"0";"317.1627";"0.46";"BASE";"C18H24ClNO4";"Cl.Oc1ccc(CCCCNC[C@H](O)c2ccc(O)c(O)c2)cc1";"ATBUNPBAFFCFKY-FERBBOLQSA-N"
"CHEMBL2104734";"OXOMEMAZINE";"6487-RP|6847-RP|DOXERGAN|DYSEDON|EXE-TOP|IMAKOL|OPLEX|OXOMEMAZINE|RP 6847|RP-6847|TRIMEPRAZINE 5,5-DIOXIDE";"Small molecule";"3.0";"330.45";"";"";"3.17";"40.62";"4";"0";"0";"4";"N";"0.86";"None";"8.02";"3.18";"2.46";"2";"MOL";"0";"23";"4";"0";"0";"330.1402";"-1.04";"NEUTRAL";"C18H22N2O2S";"CC(CN(C)C)CN1c2ccccc2S(=O)(=O)c2ccccc21";"QTQPVLDZQVPLGV-UHFFFAOYSA-N"
"CHEMBL1207745";"BERAPROST";"BERAPROST|MDL-201229|ML-1229|TRK-100STP FREE ACID";"Small molecule";"3.0";"398.50";"3";"22";"3.29";"86.99";"4";"3";"0";"8";"N";"0.46";"4.20";"None";"3.60";"0.56";"1";"MOL";"0";"29";"5";"3";"0";"398.2093";"1.73";"ACID";"C24H30O5";"CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2c3cccc(CCCC(=O)O)c3O[C@H]2C[C@H]1O";"CTPOHARTNNSRSR-APJZLKAGSA-N"
"CHEMBL3137309";"VENETOCLAX";"ABT-199|GDC-0199|RG-7601|RG7601|VENCLEXTA|VENETOCLAX";"Small molecule";"4.0";"868.46";"29";"153";"8.66";"172.03";"11";"3";"3";"13";"N";"0.08";"4.18";"7.96";"6.76";"6.88";"5";"MOL";"0";"61";"14";"3";"3";"867.3181";"-1.02";"ACID";"C45H50ClN7O7S";"CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1";"LQBVNQSMGBZMKD-UHFFFAOYSA-N"
"CHEMBL1956285";"DSM-265";"DSM-265|DSM265";"Small molecule";"2.0";"415.34";"29";"252";"5.95";"55.11";"5";"1";"1";"4";"N";"0.54";"None";"None";"5.68";"5.68";"3";"MOL";"0";"27";"5";"1";"1";"415.0702";"-1.53";"NEUTRAL";"C14H12F7N5S";"Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(C(C)(F)F)nc2n1";"OIZSVTOIBNSVOS-UHFFFAOYSA-N"
"CHEMBL4297438";"T-817 MALEATE";"J2.179.155E|T-817 MALEATE|T-817MA";"Small molecule";"2.0";"407.49";"1";"1";"2.53";"32.70";"4";"1";"0";"7";"N";"0.80";"None";"7.24";"2.29";"2.06";"2";"MOL";"0";"20";"3";"1";"0";"291.1293";"-1.22";"NEUTRAL";"C20H25NO6S";"O=C(O)/C=C\C(=O)O.OC1CN(CCCOCCc2ccc3sccc3c2)C1";"RLUCYBFCLXANSO-BTJKTKAUSA-N"
"CHEMBL3940890";"ACORAMIDIS";"ACORAMIDIS|AG-10|AG10";"Small molecule";"3.0";"292.31";"7";"39";"2.88";"75.21";"3";"2";"0";"6";"N";"0.80";"4.27";"3.67";"2.14";"-0.45";"2";"MOL";"0";"21";"5";"2";"0";"292.1223";"-1.34";"ACID";"C15H17FN2O3";"Cc1n[nH]c(C)c1CCCOc1cc(C(=O)O)ccc1F";"WBFUHHBPNXWNCC-UHFFFAOYSA-N"
"CHEMBL4594260";"TAZEMETOSTAT HYDROBROMIDE";"E-7438 HYDROBROMIDE|EPZ-6438 HYDROBROMIDE|EPZ-6438 MONOHYDROBROMIDE|EZ-438|EZ438|TAZEMETOSTAT HYDROBROMIDE|TAZEMETOSTAT MONOHYDROBROMIDE|TAZVERIK";"Small molecule";"4.0";"653.66";"";"";"4.73";"86.90";"6";"2";"1";"9";"N";"0.39";"11.64";"7.19";"3.45";"3.24";"3";"MOL";"0";"42";"8";"2";"1";"572.3363";"-1.18";"NEUTRAL";"C34H45BrN4O4";"Br.CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1";"UQRICAQPWZSJNF-UHFFFAOYSA-N"
"CHEMBL3707222";"VOLIXIBAT";"SAR-548304 FREE ACID|VOLIXIBAT";"Small molecule";"2.0";"805.97";"";"";"3.59";"221.26";"12";"6";"3";"14";"N";"0.13";"-1.89";"2.23";"2.88";"1.55";"3";"MOL";"0";"55";"15";"6";"3";"805.2914";"0.19";"ACID";"C38H51N3O12S2";"CCCC[C@]1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(NC(=O)N[C@@H]3O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](OCc4ccccc4)[C@H]3O)c2)[C@H]1O";"ULVBLFBUTQMAGZ-RTNCXNSASA-N"
"CHEMBL1800159";"RELUGOLIX";"ORGOVYX|RELUGOLIX|Relugolix|TAK-385";"Small molecule";"4.0";"623.64";"9";"37";"3.75";"132.61";"11";"2";"2";"9";"N";"0.24";"9.07";"7.69";"3.94";"3.66";"5";"MOL";"0";"44";"12";"2";"2";"623.1762";"-1.70";"NEUTRAL";"C29H27F2N7O5S";"CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1";"AOMXMOCNKJTRQP-UHFFFAOYSA-N"
"CHEMBL592943";"TINORIDINE";"NSC-158555|TINORIDINE|TINORIDINE HYDROCHLORIDE|Y 3642|Y-3642";"Small molecule";"3.0";"316.43";"20";"56";"3.07";"55.56";"5";"1";"0";"4";"N";"0.88";"None";"7.51";"3.94";"3.58";"2";"MOL";"0";"22";"4";"2";"0";"316.1245";"-1.46";"NEUTRAL";"C17H20N2O2S";"CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2";"PFENFDGYVLAFBR-UHFFFAOYSA-N"
"CHEMBL440294";"PIPAMPERONE";"FLOROPIPAMIDE|NSC-759178|PIPAMPERONE|PIPAMPERONE HYDROCHLORIDE|PIPANEPERONE|R 3345|R-3345";"Small molecule";"3.0";"375.49";"7";"14";"2.59";"66.64";"4";"1";"0";"7";"N";"0.74";"None";"8.39";"1.87";"0.83";"1";"MOL";"0";"27";"5";"2";"0";"375.2322";"-0.94";"NEUTRAL";"C21H30FN3O2";"NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1";"AXKPFOAXAHJUAG-UHFFFAOYSA-N"
"CHEMBL2009089";"SELENIOUS ACID";"MONOHYDRATED SELENIUM DIOXIDE|SELENIOUS ACID|SELENIUM (AS SELENIOUS ACID)|SELENIUM DIOXIDE, MONOHYDRATED|UN 3283|UN-3283";"Small molecule";"4.0";"128.97";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"129.9169";"None";"None";"H2O3Se";"O=[Se](O)O";"MCAHWIHFGHIESP-UHFFFAOYSA-N"
"CHEMBL1159650";"CLOBETASOL PROPIONATE";"CCI 4725|CCI-4725|CLARELUX|CLOBADERM|CLOBECORT AMEX|CLOBETASOL|CLOBETASOL 17-PROPIONATE|CLOBETASOL PROPIONATE|CLOBETASOL PROPIONATE (EMOLLIENT)|Clobex|Cormax|DERMOVATE|DERMOVATE NN|DOVATE|EMBELINE E|ETRIVEX|Embeline|GR 2/925|IMPEKLO|IMPOYZ|NSC-758634|OLUX E|Olux|PSOREX|TEMOVATE E|Temovate";"Small molecule";"4.0";"466.98";"148";"682";"4.10";"80.67";"5";"1";"0";"4";"N";"0.50";"13.59";"None";"4.18";"4.18";"0";"MOL";"0";"32";"5";"1";"0";"466.1922";"1.95";"NEUTRAL";"C25H32ClFO5";"CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C";"CBGUOGMQLZIXBE-XGQKBEPLSA-N"
"CHEMBL276711";"SEMAXANIB";"NSC-696819|SEMAXANIB|SU-5416|SU005416|SU5416|Semaxanib|Semaxinib";"Small molecule";"3.0";"238.29";"366";"822";"3.12";"44.89";"1";"2";"0";"1";"N";"0.74";"11.29";"None";"2.98";"2.98";"2";"MOL";"0";"18";"3";"2";"0";"238.1106";"-0.24";"NEUTRAL";"C15H14N2O";"Cc1cc(C)c(/C=C2\C(=O)Nc3ccccc32)[nH]1";"WUWDLXZGHZSWQZ-WQLSENKSSA-N"
"CHEMBL1543";"GLUTATHIONE";"AEC GLUTATHIONE|GLUTATHIONE|GLUTHAM|Glutathione|ISETHION|L-GLUTATHIONE REDUCED|REDUCED L-GLUTATHIONE|TATHIONE";"Small molecule";"3.0";"307.33";"27";"117";"-2.21";"158.82";"6";"6";"1";"9";"N";"0.26";"1.94";"9.22";"-4.88";"-8.08";"0";"MOL";"0";"20";"9";"6";"1";"307.0838";"0.48";"ZWITTERION";"C10H17N3O6S";"N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O";"RWSXRVCMGQZWBV-WDSKDSINSA-N"
"CHEMBL1234886";"OXYGEN";"DIOXYGEN|E-948|E948|INS NO.948|INS-948|MOLECULAR OXYGEN|OXYGEN|OXYGEN 93 PERCENT|OXYGEN MOLECULE|OXYGENIUM|Oxygen|RNS-60 COMPONENT OXYGEN|RNS60 COMPONENT OXYGEN";"Small molecule";"4.0";"32.00";"6";"8";"0.07";"34.14";"2";"0";"0";"0";"Y";"0.38";"None";"None";"-0.28";"-0.28";"0";"MOL";"0";"2";"2";"0";"0";"31.9898";"-0.03";"None";"O2";"O=O";"MYMOFIZGZYHOMD-UHFFFAOYSA-N"
"CHEMBL1255739";"METHAPYRILENE HYDROCHLORIDE";"METHAPYRILENE HCL|METHAPYRILENE HYDROCHLORIDE|NSC-758410|THENYLPYRAMINE HYDROCHLORIDE|Thenylene Hydrochloride";"Small molecule";"4.0";"297.86";"18";"39";"2.71";"19.37";"4";"0";"0";"6";"N";"0.80";"None";"8.76";"3.11";"1.73";"2";"MOL";"0";"18";"3";"0";"0";"261.1300";"-2.08";"BASE";"C14H20ClN3S";"CN(C)CCN(Cc1cccs1)c1ccccn1.Cl";"BONORRGKLJBGRV-UHFFFAOYSA-N"
"CHEMBL2359093";"ROSE BENGAL SODIUM";"ACID RED 94|AKA105(1)|BENGAL ROSE B SODIUM SALT|JAPAN RED 105-1|RED NO. 105-1|ROSE BENGAL DISODIUM|ROSE BENGAL DISODIUM SALT|ROSE BENGAL EXTRA|ROSE BENGAL SODIUM|ROSE BENGAL SODIUM SALT";"Small molecule";"4.0";"1017.64";"27";"94";"9.00";"87.74";"4";"2";"2";"2";"N";"0.09";"2.55";"1.89";"8.78";"3.69";"2";"MOL";"0";"33";"5";"2";"2";"971.4992";"0.29";"ACID";"C20H2Cl4I4Na2O5";"O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.[Na+].[Na+]";"UWBXIFCTIZXXLS-UHFFFAOYSA-L"
"CHEMBL1291";"METIPRANOLOL";"BM-01.004|BM-01004|BM01.004|D,L-METIPRANOLOL|GLAULINE|METIPRANOLOL|Metipranolol|OptiPranolol|Optipranolol|VUAB-6453|VUAB6453|VUAB6453 (SPOFA)";"Small molecule";"4.0";"309.41";"9";"55";"2.27";"67.79";"5";"2";"0";"7";"N";"0.60";"None";"9.67";"2.74";"0.52";"1";"MOL";"0";"22";"5";"2";"0";"309.1940";"0.01";"BASE";"C17H27NO4";"CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C";"BQIPXWYNLPYNHW-UHFFFAOYSA-N"
"CHEMBL2103983";"POTASSIUM HYDROXIDE";"CAUSTIC POTASH|CAUSTIC-POTASH|E-525|INS NO.525|INS-525|KALI CAUSTICUM|POTASSIUM HYDROXIDE|POTASSIUM HYDROXIDE SOLUTION";"Small molecule";"3.0";"56.10";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"55.9664";"None";"None";"HKO";"[K+].[OH-]";"KWYUFKZDYYNOTN-UHFFFAOYSA-M"
"CHEMBL2010507";"METHOXYPHENAMINE";"METHOXYPHENAMINE";"Small molecule";"4.0";"179.26";"4";"16";"1.85";"21.26";"2";"1";"0";"4";"N";"0.76";"None";"10.04";"2.08";"-0.47";"1";"MOL";"0";"13";"2";"1";"0";"179.1310";"-0.36";"BASE";"C11H17NO";"CNC(C)Cc1ccccc1OC";"OEHAYUOVELTAPG-UHFFFAOYSA-N"
"CHEMBL609";"TRIENTINE";"NSC-443|Syprine|TRETHYLENETETRAMINE|TRIENTINE|TRIETHYLENE TETRAAMINE|TRIETHYLENE TETRAMINE|Trientine";"Small molecule";"4.0";"146.24";"27";"60";"-1.92";"76.10";"4";"4";"0";"7";"N";"0.32";"None";"9.77";"-2.15";"-6.30";"0";"MOL";"0";"10";"4";"6";"1";"146.1531";"-0.09";"BASE";"C6H18N4";"NCCNCCNCCN";"VILCJCGEZXAXTO-UHFFFAOYSA-N"
"CHEMBL407874";"6-O-BENZYLGUANINE";"6-O-BENZYLGUANINE|NSC-637037|O(6)-BENZYLGUANINE|O6-BENZYLGUANINE";"Small molecule";"3.0";"241.25";"96";"176";"1.51";"89.71";"5";"2";"0";"3";"N";"0.73";"8.98";"4.71";"1.71";"1.70";"3";"MOL";"0";"18";"6";"3";"0";"241.0964";"-0.67";"NEUTRAL";"C12H11N5O";"Nc1nc(OCc2ccccc2)c2nc[nH]c2n1";"KRWMERLEINMZFT-UHFFFAOYSA-N"
"CHEMBL572881";"MOTESANIB";"AMG 706|AMG-706|MOTESANIB|Motesanib";"Small molecule";"3.0";"373.46";"1043";"1659";"4.04";"78.94";"5";"3";"0";"5";"N";"0.63";"None";"5.43";"3.33";"3.32";"3";"MOL";"0";"28";"6";"3";"0";"373.1903";"-0.95";"NEUTRAL";"C22H23N5O";"CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21";"RAHBGWKEPAQNFF-UHFFFAOYSA-N"
"CHEMBL25105";"HEXAMIDINE";"HEXAMIDINE";"Small molecule";"4.0";"354.45";"11";"21";"3.27";"118.20";"4";"4";"0";"11";"N";"0.28";"None";"12.13";"2.77";"-2.06";"2";"MOL";"0";"26";"6";"6";"1";"354.2056";"-0.14";"BASE";"C20H26N4O2";"N=C(N)c1ccc(OCCCCCCOc2ccc(C(=N)N)cc2)cc1";"OQLKNTOKMBVBKV-UHFFFAOYSA-N"
"CHEMBL289469";"GRANISETRON";"APF-530|APF530|BRL 43694|BRL-43694|GRANISETRON|Kytril|LY-278584|SANCUSO|SUSTOL";"Small molecule";"4.0";"312.42";"141";"962";"2.32";"50.16";"4";"1";"0";"2";"N";"0.93";"None";"9.00";"1.88";"0.27";"2";"MOL";"0";"23";"5";"1";"0";"312.1950";"-1.06";"BASE";"C18H24N4O";"CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2";"MFWNKCLOYSRHCJ-UHFFFAOYSA-N"
"CHEMBL1201213";"ISOETHARINE";"DILABRON|ETYPRENALINE|ISOETARINE|ISOETHARINE|NEOISUPREL|WIN 3406|WIN-3046|WIN-3406|WIN3406";"Small molecule";"4.0";"239.31";"13";"17";"1.91";"72.72";"4";"4";"0";"5";"N";"0.59";"10.01";"9.01";"1.05";"-0.22";"1";"MOL";"0";"17";"4";"4";"0";"239.1521";"0.58";"BASE";"C13H21NO3";"CCC(NC(C)C)C(O)c1ccc(O)c(O)c1";"HUYWAWARQUIQLE-UHFFFAOYSA-N"
"CHEMBL266510";"FLINDOKALNER";"BMS-204352|BMS-204352-01|FLINDOKALNER|Flindokalner|MaxiPost";"Small molecule";"3.0";"359.71";"17";"47";"4.53";"38.33";"2";"1";"0";"2";"N";"0.80";"11.56";"None";"4.23";"4.23";"2";"MOL";"0";"24";"3";"1";"0";"359.0336";"-0.65";"NEUTRAL";"C16H10ClF4NO2";"COc1ccc(Cl)cc1[C@]1(F)C(=O)Nc2cc(C(F)(F)F)ccc21";"ULYONBAOIMCNEH-HNNXBMFYSA-N"
"CHEMBL49";"BUSPIRONE";"BCI-024|BUSPIRONE|Buspar|Buspirone|GEN-BUSPIRONE";"Small molecule";"4.0";"385.51";"177";"1088";"2.09";"69.64";"6";"0";"0";"6";"N";"0.55";"None";"7.62";"1.78";"1.35";"1";"MOL";"0";"28";"7";"0";"0";"385.2478";"-1.10";"NEUTRAL";"C21H31N5O2";"O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1";"QWCRAEMEVRGPNT-UHFFFAOYSA-N"
"CHEMBL1200358";"SODIUM PHENYLACETATE";"NSC-3039|SODIUM PHENYLACETATE|SODIUM PHENYLACETIC ACID";"Small molecule";"4.0";"158.13";"56";"56";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"158.0344";"None";"None";"C8H7NaO2";"O=C([O-])Cc1ccccc1.[Na+]";"HZOREEUASZHZBI-UHFFFAOYSA-M"
"CHEMBL1200491";"EPINASTINE HYDROCHLORIDE";"ALESION|DE-114|ELESTAT|EPINASTINE HCL|EPINASTINE HYDROCHLORIDE|Epinastine Hydrochloride|RELESTAT|WAL 801 CL|WAL-801CL|WAL-802-CL";"Small molecule";"4.0";"285.78";"2";"18";"2.47";"41.62";"3";"1";"0";"0";"Y";"0.78";"None";"8.77";"3.07";"1.73";"2";"MOL";"0";"19";"3";"2";"0";"249.1266";"-0.08";"BASE";"C16H16ClN3";"Cl.NC1=NCC2c3ccccc3Cc3ccccc3N12";"VKXSGUIOOQPGAF-UHFFFAOYSA-N"
"CHEMBL427683";"ORGANON";"ORGANON";"Small molecule";"2.0";"437.58";"6";"30";"4.78";"59.49";"5";"1";"0";"8";"N";"0.55";"12.90";"8.17";"4.58";"3.75";"3";"MOL";"0";"32";"6";"1";"0";"437.2678";"-0.83";"NEUTRAL";"C26H35N3O3";"COc1ccc(C)c(OC(CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(C)C)c1";"HDTXDTWVQLQAMW-UHFFFAOYSA-N"
"CHEMBL1200370";"BENZOYL PEROXIDE";"ACETOXYL 2.5|ACETOXYL 5|ACNECIDE|ACNECIDE 10|ACNEGEL|ACNEGEL FTE|ACNIDAZIL|ANHYDROUS BENZOYL PEROXIDE|Acne-Aid Cream|BENOXYL 10|BENOXYL 20|BENOXYL 5|BENZAGEL 10|BENZAGEL 5|BENZAMYCIN|BENZOYL PEROXIDE|BENZOYL PEROXIDE ANHYDROUS|BENZOYL SUPEROXIDE|BENZOYLIS PEROXIDUM CUM AQUA|Benoxyl|Benzac|Benzac W|Brevoxyl|CLEARASIL MAX 10|Clear By Design|DERMOXYL|DRY CLEAR|Dry and Clear|E-928|E928|EPSOLAY|Epi-Clear|Fostex BPO Bar, Gel, and Wash|GPPE LOTIO GEL|HYDROUS BENZOYL PEROXIDE|INS NO.928|INS-928|Loroxide|MEDICLEAR|MEDICLEAR ACNE 10|MEDICLEAR ACNE 5|NERICUR|NSC-671|NSC-675|OXY-10|OXY-10 COVER-UP|OXY-5|PANOXYL 10|PANOXYL 10 ACNEGEL|PANOXYL 10 AQUAGEL|PANOXYL 2.5 AQUAGEL|PANOXYL 5 ACNEGEL|PANOXYL 5 AQUAGEL|PANOXYL CRM 5|PANOXYL LOT 10|PANOXYL LOT 5|PanOxyl|Persa-Gel|QUINODERM 5|QUINOPED|THERADERM 10|THERADERM 5|TOPEX|ULTRA CLEARASIL|VALDERMA|VANAIR|Vanoxide";"Small molecule";"4.0";"242.23";"6";"32";"2.62";"52.60";"4";"0";"0";"2";"N";"0.60";"None";"None";"3.95";"3.95";"2";"MOL";"0";"18";"4";"0";"0";"242.0579";"0.05";"None";"C14H10O4";"O=C(OOC(=O)c1ccccc1)c1ccccc1";"OMPJBNCRMGITSC-UHFFFAOYSA-N"
"CHEMBL141305";"CYCLOFENIL";"CYCLOFENIL|F 6066|F-6066|ICI 48213|ICI-48213|NEOCLYM|NSC-86464|REHIBIN|SEXOVID";"Small molecule";"4.0";"364.44";"10";"42";"5.30";"52.60";"4";"0";"1";"4";"N";"0.55";"None";"None";"4.86";"4.86";"2";"MOL";"0";"27";"4";"0";"1";"364.1675";"0.12";"NEUTRAL";"C23H24O4";"CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1";"GVOUFPWUYJWQSK-UHFFFAOYSA-N"
"CHEMBL3244648";"METHOTREXATE SODIUM";"ABITREXATE|ADX-2191 SODIUM|DISODIUM METHOTREXATE|FOLEX|FOLEX PFS|METHOTREXATE (AS DISODIUM)|METHOTREXATE DISODIUM|METHOTREXATE DISODIUM SALT|METHOTREXATE LPF|METHOTREXATE PRESERVATIVE FREE|METHOTREXATE SODIUM|METHOTREXATE SODIUM PRESERVATIVE FREE|METHOTREXATE SODIUM SALT|METHOTREXATE, SODIUM SALT|MEXATE|MEXATE-AQ|MEXATE-AQ PRESERVED|TREXALL|XATMEP";"Small molecule";"4.0";"498.41";"1";"5";"0.27";"210.54";"10";"5";"0";"9";"N";"0.29";"3.25";"2.80";"-0.24";"-6.56";"3";"MOL";"0";"33";"13";"7";"2";"454.1713";"-0.53";"ACID";"C20H20N8Na2O5";"CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1.[Na+].[Na+]";"DASQOOZCTWOQPA-GXKRWWSZSA-L"
"CHEMBL157101";"KETOCONAZOLE";"DAKTARIN GOLD|DAKTARIN INTENSIV|DANDRAZOL|DANDRID|EXTINA|J02AB02|KETOCONAZOLE|KETOCONAZOLUM|KETOPINE|Ketosidin|Ketozole|NIZORAL A-D|NIZORAL ANTI-DANDRUFF|NIZORELLE|NSC-317629|Nizoral|Panfungol|R 41,400|R-41400|Xolegel";"Small molecule";"4.0";"531.44";"473";"5758";"4.21";"69.06";"7";"0";"1";"7";"N";"0.46";"None";"6.42";"4.19";"4.16";"3";"MOL";"0";"36";"8";"0";"1";"530.1488";"-0.77";"NEUTRAL";"C26H28Cl2N4O4";"CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1";"XMAYWYJOQHXEEK-UHFFFAOYSA-N"
"CHEMBL545437";"AMIBEGRON HYDROCHLORIDE";"AMIBEGRON HCL|Amibegron hydrochloride|SR-58611A|SR58611A";"Small molecule";"3.0";"440.37";"4";"10";"3.46";"67.79";"5";"2";"0";"8";"N";"0.66";"None";"9.70";"3.89";"1.63";"2";"MOL";"0";"28";"5";"2";"0";"403.1550";"-0.80";"BASE";"C22H27Cl2NO4";"CCOC(=O)COc1ccc2c(c1)C[C@@H](NC[C@H](O)c1cccc(Cl)c1)CC2.Cl";"NQIZCDQCNYCVAS-RQBPZYBGSA-N"
"CHEMBL493";"BROMOCRIPTINE";"2-BROMO-.ALPHA.-ERGOCRYPTINE|BROMERGOCRYPTINE|BROMOCRIPTINE|Bromocriptine|CB-154|ERGOCRYPTINE, 2-BROMO-|PARLODEL|SANDOZ 15-754";"Small molecule";"4.0";"654.61";"178";"485";"3.19";"118.21";"6";"3";"1";"5";"N";"0.46";"9.69";"6.71";"3.89";"3.80";"2";"MOL";"0";"43";"10";"3";"1";"653.2213";"1.29";"NEUTRAL";"C32H40BrN5O5";"CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12";"OZVBMTJYIDMWIL-AYFBDAFISA-N"
"CHEMBL1525826";"SULFALENE";"AS-18908|KELFIZINE W|Kelfizina|LONGUM|NSC-110433|SULFALENE|SULFAMETHOPYRAZINE|SULFAMETHOXYPYRAZINE|SULFAMETOPYRAZINE";"Small molecule";"4.0";"280.31";"15";"30";"0.87";"107.20";"6";"2";"0";"4";"N";"0.80";"5.91";"1.98";"0.23";"-0.62";"2";"MOL";"0";"19";"7";"3";"0";"280.0630";"-1.49";"ACID";"C11H12N4O3S";"COc1nccnc1NS(=O)(=O)c1ccc(N)cc1";"KXRZBTAEDBELFD-UHFFFAOYSA-N"
"CHEMBL1738";"DEXRAZOXANE";"ADR-529|CARDIOXANE|DEXRAZOXANE|Dexrazoxane|ICRF-187|NSC-169780|RAZOXANE, (S)-|RAZOXANE, D-|Zinecard";"Small molecule";"4.0";"268.27";"84";"159";"-2.71";"98.82";"6";"2";"0";"3";"N";"0.54";"11.20";"3.20";"-2.65";"-2.65";"0";"MOL";"0";"19";"8";"2";"0";"268.1172";"-0.48";"NEUTRAL";"C11H16N4O4";"C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1";"BMKDZUISNHGIBY-ZETCQYMHSA-N"
"CHEMBL2165402";"INGENOL";"INGENOL";"Small molecule";"3.0";"348.44";"10";"23";"0.82";"97.99";"5";"4";"0";"1";"N";"0.53";"12.14";"None";"0.29";"0.29";"0";"MOL";"0";"25";"5";"4";"0";"348.1937";"3.48";"NEUTRAL";"C20H28O5";"CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C";"VEBVPUXQAPLADL-POYOOMFHSA-N"
"CHEMBL325109";"CLEBOPRIDE";"AMICOS|CLANZOFLAT|CLANZOL|CLAST|CLEBOPRIDE|CLEBOPRIDE HYDROGEN MALATE|CLEBOPRIDE MALATE|CLEPRID|Cleboril|LAS 9273|LAS-9273|MOTILEX";"Small molecule";"4.0";"373.88";"27";"55";"3.33";"67.59";"4";"2";"0";"5";"N";"0.79";"None";"8.52";"2.42";"1.26";"2";"MOL";"0";"26";"5";"3";"0";"373.1557";"-1.39";"BASE";"C20H24ClN3O2";"COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1";"BVPWJMCABCPUQY-UHFFFAOYSA-N"
"CHEMBL1201117";"METHOCARBAMOL";"DELAXIN|FORBAXIN|METHOCARBAMOL|Miolaxin|NSC-170960|Neuraxin|ROBAXIN-750|Robaxin";"Small molecule";"4.0";"241.24";"130";"804";"0.53";"91.01";"5";"2";"0";"6";"N";"0.76";"13.60";"None";"0.45";"0.45";"1";"MOL";"0";"17";"6";"3";"0";"241.0950";"0.24";"NEUTRAL";"C11H15NO5";"COc1ccccc1OCC(O)COC(N)=O";"GNXFOGHNGIVQEH-UHFFFAOYSA-N"
"CHEMBL6318";"IDOXIFENE";"CB 7432|CB-7432|IDOXIFENE|Idoxifene|SB-223030";"Small molecule";"2.0";"523.46";"9";"26";"7.13";"12.47";"2";"0";"2";"8";"N";"0.23";"None";"8.95";"7.69";"6.12";"3";"MOL";"0";"31";"2";"0";"2";"523.1372";"-0.83";"BASE";"C28H30INO";"CC/C(=C(\c1ccc(I)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1";"JJKOTMDDZAJTGQ-DQSJHHFOSA-N"
"CHEMBL4651083";"ANAPRAZOLE";"";"Small molecule";"3.0";"400.50";"";"";"3.53";"79.43";"5";"1";"0";"8";"N";"0.46";"9.52";"1.78";"2.80";"2.80";"3";"MOL";"0";"28";"6";"1";"0";"400.1457";"-0.55";"NEUTRAL";"C21H24N2O4S";"COCCCOc1cccc(C[S+]([O-])c2nc3cc4c(cc3[nH]2)OCC4)c1C";"JYSIFLQJDVIWKM-UHFFFAOYSA-N"
"CHEMBL2107725";"ANATIBANT";"Anatibant|LF16-0687|XY-2405|XY2405";"Small molecule";"2.0";"711.67";"";"";"5.11";"167.57";"7";"4";"2";"12";"N";"0.09";"None";"10.94";"3.97";"1.59";"4";"MOL";"0";"48";"11";"5";"3";"710.1845";"-1.29";"BASE";"C34H36Cl2N6O5S";"Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCC[C@H]4C(=O)NCCCNC(=O)c4ccc(C(=N)N)cc4)c3Cl)c2n1";"XUHBBTKJWIBQMY-MHZLTWQESA-N"
"CHEMBL262777";"VANCOMYCIN";"VANCOMYCIN|Vancoled|Vancomycin|Vancor";"Small molecule";"4.0";"1449.27";"386";"11296";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1447.4302";"None";"None";"C66H75Cl2N9O24";"CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O";"MYPYJXKWCTUITO-LYRMYLQWSA-N"
"CHEMBL453514";"SPIRAMYCIN";"ACETYLSPIRAMYCIN|IL 5902|IL-5902|NSC-55926|NSC-64393|NSC-758472|ROVAMICINA|ROVAMYCINE|ROVAMYCINE 250|RP 5337|RP-5337|Rovamycin|SELECTOMYCIN|SPIRAMYCIN|Spiramycin I";"Small molecule";"4.0";"843.06";"37";"152";"2.33";"195.38";"16";"4";"2";"11";"N";"0.17";"12.53";"9.26";"2.50";"0.02";"0";"MOL";"0";"59";"16";"4";"2";"842.5140";"1.88";"BASE";"C43H74N2O14";"CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O";"ACTOXUHEUCPTEW-CEUOBAOPSA-N"
"CHEMBL590799";"CAMOSTAT";"CAMOSTAT";"Small molecule";"3.0";"398.42";"28";"63";"1.39";"134.81";"6";"3";"0";"7";"N";"0.28";"None";"8.54";"1.51";"0.36";"2";"MOL";"0";"29";"9";"4";"0";"398.1590";"-0.88";"BASE";"C20H22N4O5";"CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1";"XASIMHXSUQUHLV-UHFFFAOYSA-N"
"CHEMBL1774080";"PF-00217830";"J2.975.999E|PF-00217830|PF-217830";"Small molecule";"2.0";"430.55";"7";"27";"4.10";"57.70";"5";"1";"0";"7";"N";"0.57";"11.89";"8.43";"4.65";"3.59";"3";"MOL";"0";"32";"6";"1";"0";"430.2369";"-1.12";"NEUTRAL";"C26H30N4O2";"O=C1CCc2ccc(OCCCCN3CCN(c4cccc5ccccc45)CC3)nc2N1";"QGNOXTFZOLDODX-UHFFFAOYSA-N"
"CHEMBL1201180";"DICLOFENAC EPOLAMINE";"DICLOFENAC EPOLAMINE|DICLOFENAC EPOLAMINUM|FLECTOR|Flector Patch|LICART";"Small molecule";"4.0";"411.33";"";"";"4.36";"49.33";"2";"2";"0";"4";"N";"0.88";"4.00";"None";"4.26";"1.10";"2";"MOL";"0";"19";"3";"2";"0";"295.0167";"-0.87";"ACID";"C20H24Cl2N2O3";"O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl.OCCN1CCCC1";"DCERVXIINVUMKU-UHFFFAOYSA-N"
"CHEMBL2105161";"NICOBOXIL";"BETA-BUTOXYETHYL NICOTINATE|BUTOXYETHYL NICOTINATE|NICOBOXIL";"Small molecule";"3.0";"223.27";"1";"4";"2.06";"48.42";"4";"0";"0";"7";"N";"0.52";"None";"3.24";"2.04";"2.04";"1";"MOL";"0";"16";"4";"0";"0";"223.1208";"-0.89";"NEUTRAL";"C12H17NO3";"CCCCOCCOC(=O)c1cccnc1";"IZJRISIINLJVBU-UHFFFAOYSA-N"
"CHEMBL3189072";"TIROFIBAN HYDROCHLORIDE";"Aggrastat|L-700,462|L-700462|MK-383|TIROFIBAN HCL|TIROFIBAN HYDROCHLORIDE|TIROFIBAN HYDROCHLORIDE ANHYDROUS";"Small molecule";"4.0";"495.08";"3";"13";"2.95";"104.73";"5";"3";"0";"14";"N";"0.38";"3.17";"10.21";"0.60";"0.60";"1";"MOL";"0";"30";"7";"3";"0";"440.2345";"-0.39";"ZWITTERION";"C22H39ClN2O6S";"CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O.Cl.O";"HWAAPJPFZPHHBC-FGJQBABTSA-N"
"CHEMBL450449";"TRABECTEDIN";"ECTEINASCIDIN 743|ECTEINASCIDINS TRABECTEDIN|ET-743|NSC-648766|TRABECTEDIN|YONDELIS|Yondelis";"Small molecule";"4.0";"761.85";"17";"84";"3.41";"168.72";"15";"4";"2";"3";"N";"0.23";"9.25";"7.19";"4.19";"3.97";"3";"MOL";"0";"54";"14";"4";"2";"761.2618";"1.56";"NEUTRAL";"C39H43N3O11S";"COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1O)N2C)OCO4";"PKVRCIRHQMSYJX-AIFWHQITSA-N"
"CHEMBL3989516";"FOSTAMATINIB DISODIUM";"FOSTAMATINIB DISODIUM|FOSTAMATINIB DISODIUM HEXAHYDRATE|FOSTAMATINIB DISODIUM SALT HEXAHYDRATE|FOSTAMATINIB SODIUM HYDRATE|R-788 SODIUM|R-788 SODIUM HYDRATE|R-935788 SODIUM|R-935788 SODIUM HYDRATE|R788 SODIUM|R788 SODIUM HYDRATE|R935788 SODIUM|R935788 SODIUM HYDRATE|TAVALISSE";"Small molecule";"4.0";"732.52";"5";"5";"3.09";"186.72";"12";"4";"2";"10";"N";"0.26";"1.44";"2.71";"1.46";"-0.52";"3";"MOL";"0";"40";"15";"4";"2";"580.1483";"-0.53";"ACID";"C23H36FN6Na2O15P";"COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)([O-])[O-])C(=O)C(C)(C)O4)n2)cc(OC)c1OC.O.O.O.O.O.O.[Na+].[Na+]";"ZQGJCHHKJNSPMS-UHFFFAOYSA-L"
"CHEMBL2141296";"IXAZOMIB";"IXAZOMIB|MLN-2238|MLN-9708 FREE BASE|MLN2238|NINLARO";"Small molecule";"4.0";"361.03";"22";"55";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"360.0815";"None";"None";"C14H19BCl2N2O4";"CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B(O)O";"MXAYKZJJDUDWDS-LBPRGKRZSA-N"
"CHEMBL1194666";"DIETHYLPROPION";".ALPHA.-BENZOYLTRIETHYLAMINE|AMFEPRAMONE|ANFEPRAMONE|ANFERPRAMON|C06954|D07444|DIETHYLCATHINONE|DIETHYLPROPION|J4.327C";"Small molecule";"4.0";"205.30";"5";"21";"2.60";"20.31";"2";"0";"0";"5";"N";"0.69";"None";"7.44";"2.70";"2.38";"1";"MOL";"0";"15";"2";"0";"0";"205.1467";"-0.65";"NEUTRAL";"C13H19NO";"CCN(CC)C(C)C(=O)c1ccccc1";"XXEPPPIWZFICOJ-UHFFFAOYSA-N"
"CHEMBL512351";"BETRIXABAN";"BETRIXABAN|BETRIXABAN MALEATE|BEVYXXA|PRT-054021|PRT054021";"Small molecule";"4.0";"451.91";"18";"80";"4.14";"107.41";"5";"3";"0";"6";"N";"0.39";"13.86";"11.06";"3.44";"1.05";"3";"MOL";"0";"32";"8";"3";"0";"451.1411";"-1.44";"BASE";"C23H22ClN5O3";"COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1";"XHOLNRLADUSQLD-UHFFFAOYSA-N"
"CHEMBL1963249";"ULIMORELIN";"TZP-101 FREE BASE|ULIMORELIN";"Small molecule";"3.0";"538.66";"16";"47";"2.60";"99.77";"5";"3";"1";"3";"N";"0.56";"11.14";"6.27";"3.19";"3.16";"2";"MOL";"0";"39";"8";"3";"1";"538.2955";"0.46";"NEUTRAL";"C30H39FN4O4";"C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2O1";"WGYPAJVJMXQXTR-ABNZCKJZSA-N"
"CHEMBL1136";"TELITHROMYCIN";"HMR 3647|HMR-3647|Ketek|LEVVIAX|NSC-758940|TELITHROMYCIN";"Small molecule";"4.0";"812.02";"73";"1495";"4.93";"171.85";"14";"1";"2";"11";"N";"0.18";"8.95";"7.66";"5.15";"4.89";"2";"MOL";"0";"58";"15";"1";"2";"811.4731";"0.71";"NEUTRAL";"C43H65N5O10";"CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C";"LJVAJPDWBABPEJ-PNUFFHFMSA-N"
"CHEMBL1256722";"RAZUPENEM";"PZ-601|RAZUPENEM|SM-216601|SMP-601";"Small molecule";"2.0";"407.52";"5";"178";"1.76";"102.76";"7";"3";"0";"5";"N";"0.64";"2.88";"9.81";"-1.75";"-1.75";"1";"MOL";"0";"27";"7";"3";"0";"407.0973";"0.23";"ZWITTERION";"C18H21N3O4S2";"C[C@H]1C=C(c2csc(SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)n2)CN1";"XFGOMLIRJYURLQ-GOKYHWASSA-N"
"CHEMBL4297865";"ABIVERTINIB";"A610|ABIVERTINIB|AC-0010|AC0010|ACEA100610|AVITINIB|EX-ACEA0010";"Small molecule";"3.0";"487.54";"14";"90";"4.51";"98.41";"7";"3";"0";"7";"N";"0.33";"12.60";"7.25";"4.82";"4.59";"4";"MOL";"0";"36";"9";"3";"0";"487.2132";"-1.53";"NEUTRAL";"C26H26FN7O2";"C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1";"UOFYSRZSLXWIQB-UHFFFAOYSA-N"
"CHEMBL1200789";"TRICLOFOS SODIUM";"SCH 10159|SCH-10159|TRICHLOROETHYL PHOSPHATE SODIUM|TRICLOFOS MONOSODIUM SALT|TRICLOFOS SODIUM|TRICLORYL|Triclos";"Small molecule";"4.0";"251.37";"";"";"1.47";"66.76";"2";"2";"0";"2";"N";"0.56";"1.17";"None";"0.93";"-2.65";"0";"MOL";"0";"10";"4";"2";"0";"227.8913";"0.78";"ACID";"C2H3Cl3NaO4P";"O=P([O-])(O)OCC(Cl)(Cl)Cl.[Na+]";"WFKJEZKHPGDCRK-UHFFFAOYSA-M"
"CHEMBL4791762";"CX-717";"CX-717|CX717";"Small molecule";"2.0";"233.23";"1";"2";"0.70";"68.46";"5";"0";"0";"1";"N";"0.72";"None";"None";"0.40";"0.40";"2";"MOL";"0";"17";"6";"0";"0";"233.0800";"-2.23";"NEUTRAL";"C11H11N3O3";"O=C(c1ccc2nonc2c1)N1CCOCC1";"KFRQROSRKSVROW-UHFFFAOYSA-N"
"CHEMBL4";"OFLOXACIN";"DL-8280|EXOCIN|FLOXIN OTIC|Floxin|HOE 280|HOE-280|J01MA01|NSC-727071|NSC-758178|OFLOXACIN|Ocuflox|TARIVID|TARIVID 400|TARIVID I.V.|Visiren";"Small molecule";"4.0";"361.37";"280";"2579";"1.54";"75.01";"6";"1";"0";"2";"N";"0.87";"5.29";"6.16";"0.51";"-0.47";"2";"MOL";"0";"26";"7";"1";"0";"361.1438";"-0.21";"ACID";"C18H20FN3O4";"CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23";"GSDSWSVVBLHKDQ-UHFFFAOYSA-N"
"CHEMBL4297633";"SEPETAPROST";"DE-126|ONO-9054|SEPETAPROST";"Small molecule";"2.0";"482.56";"";"";"4.17";"85.22";"6";"2";"0";"10";"N";"0.38";"None";"None";"3.70";"3.70";"1";"MOL";"0";"34";"6";"2";"0";"482.2480";"0.36";"NEUTRAL";"C26H36F2O6";"CC(C)OC(=O)CCC[C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](O)COc3cc(F)ccc3F)[C@H](O)C[C@@H]2OC1";"BKVUSNOUTQMSBE-XCMGCKIWSA-N"
"CHEMBL3809489";"BEMCENTINIB";"BEMCENTINIB|BGB 324|BGB-324|BGB324|CS-1046|HY-15150|KB-80319|QC-11751|R 428|R-428|R428|SYN-1131|SYN1131|W-5845";"Small molecule";"2.0";"506.66";"31";"74";"4.88";"97.78";"8";"2";"1";"4";"N";"0.38";"11.70";"10.55";"6.19";"3.40";"4";"MOL";"0";"38";"8";"3";"1";"506.2906";"-1.08";"BASE";"C30H34N8";"Nc1nc(Nc2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2";"KXMZDGSRSGHMMK-VWLOTQADSA-N"
"CHEMBL4303525";"OMAVELOXOLONE";"OMAVELOXOLONE|RTA 408|RTA-408";"Small molecule";"2.0";"554.72";"4";"6";"6.73";"87.03";"4";"1";"2";"2";"N";"0.41";"10.11";"None";"6.28";"6.28";"0";"MOL";"0";"40";"5";"1";"2";"554.3320";"1.67";"NEUTRAL";"C33H44F2N2O3";"CC1(C)CC[C@]2(NC(=O)C(C)(F)F)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1";"RJCWBNBKOKFWNY-IDPLTSGASA-N"
"CHEMBL2105949";"ARZOXIFENE HYDROCHLORIDE";"ARZOXIFENE HCL|ARZOXIFENE HYDROCHLORIDE|LY-353381.HCL|LY353381.HCL|SERM 3|SERM-3";"Small molecule";"2.0";"512.07";"";"";"6.94";"51.16";"6";"1";"1";"8";"N";"0.30";"9.47";"8.68";"5.89";"4.85";"4";"MOL";"0";"34";"5";"1";"1";"475.1817";"-0.59";"BASE";"C28H30ClNO4S";"COc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1.Cl";"NHSNLUIMAQQXGR-UHFFFAOYSA-N"
"CHEMBL4650215";"INAVOLISIB";"GDC-0077|GDC0077|INAVOLISIB|RG-6114|RG6114|RO-7113755|RO7113755";"Small molecule";"2.0";"407.38";"18";"54";"1.82";"111.71";"7";"2";"0";"5";"N";"0.78";"None";"3.32";"1.16";"1.16";"2";"MOL";"0";"29";"9";"3";"0";"407.1405";"-0.96";"NEUTRAL";"C18H19F2N5O4";"C[C@H](Nc1ccc2c(c1)OCCn1cc(N3C(=O)OC[C@H]3C(F)F)nc1-2)C(N)=O";"SGEUNORSOZVTOL-CABZTGNLSA-N"
"CHEMBL396778";"SAFINAMIDE";"EMD 1195686|EMD-1195686|SAFINAMIDE|XADAGO";"Small molecule";"4.0";"302.35";"18";"182";"2.37";"64.35";"3";"2";"0";"7";"N";"0.83";"None";"7.93";"2.48";"1.84";"2";"MOL";"0";"22";"4";"3";"0";"302.1431";"-1.35";"NEUTRAL";"C17H19FN2O2";"C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O";"NEMGRZFTLSKBAP-LBPRGKRZSA-N"
"CHEMBL2146102";"EPHEDRINE HYDROCHLORIDE";"(-)-EPHEDRINE HYDROCHLORIDE|AMESEC|ASMAPAX|BRONCHIPAX|C.A.M.|DO-DO|EPHED HCL|EPHED IN NOR SALINE|EPHEDRINE HCL|EPHEDRINE HYDROCHLORIDE|EPHEDRINI HYDROCHLORIDUM|EXPURHIN|FRANOL|HAYMINE|L-EPHEDRINE HYDROCHLORIDE|NSC-759611|REZIPRES|SECRON|TABASAN|TAUMASTHMAN|TEDRAL|TEDRAL SA";"Small molecule";"4.0";"201.70";"3";"6";"1.33";"32.26";"2";"2";"0";"3";"Y";"0.71";"13.89";"9.52";"1.32";"-0.78";"1";"MOL";"0";"12";"2";"2";"0";"165.1154";"0.43";"BASE";"C10H16ClNO";"CN[C@@H](C)[C@H](O)c1ccccc1.Cl";"BALXUFOVQVENIU-GNAZCLTHSA-N"
"CHEMBL4594405";"VALEMETOSTAT TOSYLATE";"VALEMETOSTAT TOSILATE|VALEMETOSTAT TOSYLATE";"Small molecule";"2.0";"660.23";"";"";"4.49";"83.66";"5";"2";"0";"5";"N";"0.65";"11.65";"10.20";"3.53";"0.93";"2";"MOL";"0";"34";"7";"2";"0";"487.2238";"-0.67";"BASE";"C33H42ClN3O7S";"Cc1cc(C)c(CNC(=O)c2cc(Cl)c3c(c2C)O[C@@](C)([C@H]2CC[C@H](N(C)C)CC2)O3)c(=O)[nH]1.Cc1ccc(S(=O)(=O)O)cc1";"JSBKGJUYSLVFPF-WJQUPPJOSA-N"
"CHEMBL2105359";"PREDNYLIDENE";"METHYLENPREDNISOLONE|PREDNYLIDENE";"Small molecule";"2.0";"372.46";"";"";"1.72";"94.83";"5";"3";"0";"2";"N";"0.64";"12.12";"None";"1.37";"1.37";"0";"MOL";"0";"27";"5";"3";"0";"372.1937";"2.60";"NEUTRAL";"C22H28O5";"C=C1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO";"WSVOMANDJDYYEY-CWNVBEKCSA-N"
"CHEMBL1072";"BUMETANIDE";"BETINEX|BUMETANIDE|BURINEX|Bumex|Lixil|RO 10-6338|RO-10-6338|RO-106338|S-95008.|S95008.";"Small molecule";"4.0";"364.42";"98";"269";"3.04";"118.72";"5";"3";"0";"8";"N";"0.62";"4.69";"2.70";"2.42";"-0.13";"2";"MOL";"0";"25";"7";"4";"0";"364.1093";"-0.97";"ACID";"C17H20N2O5S";"CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1";"MAEIEVLCKWDQJH-UHFFFAOYSA-N"
"CHEMBL1354199";"METHSCOPOLAMINE BROMIDE";"(-)-Scopolamine Methyl Bromide|EPOXYTROPINE TROPATE METHYLBROMIDE|HOLOPON|HYOSCINE METHOBROMIDE|METHSCOPOLAMINE BROMIDE|METHYLSCOPOLAMINE BROMIDE|N-METHYLSCOPOLAMINE BROMIDE|N-METHYLSCOPOLAMINE METHYLSULFATE|NSC-120606|PAMINE FORTE|Pamine|SCOPOLAMINE METHYL BROMIDE|SCOPOLAMINE METHYLBROMIDE";"Small molecule";"4.0";"398.30";"6";"13";"1.06";"59.06";"4";"1";"0";"4";"N";"0.51";"None";"None";"-3.27";"-3.27";"1";"MOL";"0";"23";"5";"1";"0";"318.1700";"1.14";"NEUTRAL";"C18H24BrNO4";"C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.[Br-]";"CXYRUNPLKGGUJF-RAFJPFSSSA-M"
"CHEMBL3139186";"LY2828360";"LY-2828360|LY2828360";"Small molecule";"2.0";"426.95";"12";"32";"3.56";"59.31";"7";"0";"0";"3";"N";"0.64";"None";"7.49";"3.66";"3.31";"3";"MOL";"0";"30";"7";"0";"0";"426.1935";"-1.41";"NEUTRAL";"C22H27ClN6O";"Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(C3CCOCC3)c2n1";"UCMNDPDJRSEZPL-UHFFFAOYSA-N"
"CHEMBL2107825";"TENOFOVIR ALAFENAMIDE";"GS-7340|GS-734003|TENOFOVIR ALAFENAMIDE|VEMLIDY";"Small molecule";"4.0";"476.47";"13";"59";"2.97";"143.48";"10";"2";"0";"11";"N";"0.31";"11.36";"3.74";"1.88";"1.88";"3";"MOL";"0";"33";"11";"3";"1";"476.1937";"-0.42";"NEUTRAL";"C21H29N6O5P";"CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1";"LDEKQSIMHVQZJK-CAQYMETFSA-N"
"CHEMBL4297643";"APILIMOD";"APILIMOD|STA 5326|STA-5326";"Small molecule";"2.0";"418.50";"8";"32";"3.08";"84.76";"8";"1";"0";"8";"N";"0.44";"None";"5.89";"4.82";"4.79";"3";"MOL";"0";"31";"8";"1";"0";"418.2117";"-2.06";"NEUTRAL";"C23H26N6O2";"Cc1cccc(/C=N/Nc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)c1";"HSKAZIJJKRAJAV-KOEQRZSOSA-N"
"CHEMBL1200477";"ALLOPURINOL SODIUM";"ALLOPURINOL SODIUM|ALLOPURINOL SODIUM SALT|ALOPRIM|Allopurinol sodium|NSC-108836";"Small molecule";"4.0";"158.10";"";"";"0.06";"74.69";"4";"2";"0";"0";"N";"0.54";"8.47";"1.25";"0.03";"0.00";"2";"MOL";"0";"10";"5";"2";"0";"136.0385";"-1.78";"NEUTRAL";"C5H3N4NaO";"O=c1[n-]cnc2[nH]ncc12.[Na+]";"PTJRZVJXXNYNLN-UHFFFAOYSA-M"
"CHEMBL1541";"CEFIXIME";"ANHYDROUS CEFIXIME|CEFIXIME|CEFIXIME ANHYDROUS|CEFIXIME HYDRATE|CEFIXIME TRIHYDRATE|CEPHORAL|CITROPEN|CL 284,635|CL-284635|Cefspan|FK 027|FK-027|FR 17027|FR-17027|Oroken|Suprax";"Small molecule";"4.0";"453.46";"75";"459";"-0.54";"184.51";"10";"4";"0";"8";"N";"0.23";"2.62";"3.95";"-1.28";"-7.13";"1";"MOL";"0";"30";"12";"5";"1";"453.0413";"-0.05";"ACID";"C16H15N5O7S2";"C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@H]2SC1";"OKBVVJOGVLARMR-QSWIMTSFSA-N"
"CHEMBL4297336";"ACETIC ACID C-11";"(11C)ACETIC ACID|11C-ACETATE|ACETIC ACID C-11|ACETIC-1-11C ACID|C-11 ACETATE";"Small molecule";"2.0";"59.05";"";"";"0.09";"37.30";"1";"1";"0";"0";"Y";"0.43";"4.54";"None";"-0.22";"-3.00";"0";"MOL";"0";"4";"2";"1";"0";"60.0211";"0.47";"ACID";"C2H4O2";"C[11C](=O)O";"QTBSBXVTEAMEQO-JVVVGQRLSA-N"
"CHEMBL1200787";"PHENOXYBENZAMINE HYDROCHLORIDE";"BENSYLYTE HYDROCHLORIDE|DIBENYLINE|DIBENZYLIN|DIBENZYLINE CHLORIDE|DIBENZYLINE HYDROCHLORIDE|DIBENZYRAN|Dibenzyline|NSC-37448|PHENOXYBENZAMINE CHLORIDE|PHENOXYBENZAMINE HCL|PHENOXYBENZAMINE HYDROCHLORIDE|Phenoxybenzamine chloride";"Small molecule";"4.0";"340.29";"91";"203";"4.19";"12.47";"2";"0";"0";"8";"N";"0.68";"None";"7.89";"4.64";"4.03";"2";"MOL";"0";"21";"2";"0";"0";"303.1390";"-0.67";"NEUTRAL";"C18H23Cl2NO";"CC(COc1ccccc1)N(CCCl)Cc1ccccc1.Cl";"VBCPVIWPDJVHAN-UHFFFAOYSA-N"
"CHEMBL3827379";"BMS-955176";"BMS-955176|GSK-3532795";"Small molecule";"2.0";"691.04";"17";"234";"8.11";"86.71";"5";"2";"2";"7";"N";"0.28";"4.10";"10.55";"4.49";"4.49";"1";"MOL";"0";"49";"6";"2";"2";"690.4430";"1.22";"ZWITTERION";"C42H62N2O4S";"C=C(C)[C@@H]1CC[C@]2(NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12";"XDMUFNNPLXHNKA-ZTESCHFWSA-N"
"CHEMBL2005186";"BELUMOSUDIL";"BELUMOSUDIL|KD-025|KD025|ROCK2 INHIBITOR KD025|SLX-2119 FREE BASE|SLx-2119";"Small molecule";"4.0";"452.52";"127";"141";"4.82";"104.82";"6";"3";"0";"7";"N";"0.33";"13.08";"4.11";"4.65";"4.65";"5";"MOL";"0";"34";"8";"3";"0";"452.1961";"-1.91";"NEUTRAL";"C26H24N6O2";"CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1";"GKHIVNAUVKXIIY-UHFFFAOYSA-N"
"CHEMBL3545039";"AZD1386";"AZD 1386|AZD-1386|AZD1386";"Small molecule";"2.0";"423.78";"";"";"3.25";"78.51";"3";"2";"0";"2";"N";"0.57";"8.35";"None";"3.39";"3.34";"2";"MOL";"0";"29";"6";"2";"0";"423.0598";"-1.30";"NEUTRAL";"C19H13ClF3N3O3";"Cc1cc(Cl)cc2c1N(Cc1cccc(C(F)(F)F)c1)C(=O)C21NC(=O)NC1=O";"DXDVSYALLVVBOV-UHFFFAOYSA-N"
"CHEMBL1200724";"PSEUDOEPHEDRINE HYDROCHLORIDE";"ACTIFED|CONTAC|DIMOTANE PLUS|DIMOTANE PLUS L.A.|EFIDAC 24|GALPSEUD|GALPSEUD PLUS|GALSUD|NOVAFED|NSC-106567|NSC-33634|OTRINOL|OTRIVINE MU-CRON|PSEUDOEPHEDRINE HCL|PSEUDOEPHEDRINE HYDROCHLORIDE|Pseudophed|RHINALAIR|SINUTAB|SUDAFED 12 HOUR|SUDAFED 12 HR DECONGEST|SUDAFED 24 HOUR|SUDAFED PLUS|SUDAFED-SA|Sudafed";"Small molecule";"4.0";"201.70";"60";"62";"1.33";"32.26";"2";"2";"0";"3";"Y";"0.71";"13.89";"9.52";"1.32";"-0.78";"1";"MOL";"0";"12";"2";"2";"0";"165.1154";"0.43";"BASE";"C10H16ClNO";"CN[C@@H](C)[C@@H](O)c1ccccc1.Cl";"BALXUFOVQVENIU-KXNXZCPBSA-N"
"CHEMBL112570";"CHOLESTEROL";"CHOLEST-5-EN-3-OL (3.BETA.)-|CHOLESTERIN|CHOLESTERINUM|CHOLESTEROL|CHOLESTRIN|DYTHOL|LIDINIT|LIDINITE|NSC-8798|PROVITAMIN-D";"Small molecule";"4.0";"386.66";"60";"127";"7.39";"20.23";"1";"1";"1";"5";"N";"0.49";"None";"None";"7.11";"7.11";"0";"MOL";"0";"28";"1";"1";"1";"386.3549";"2.53";"NEUTRAL";"C27H46O";"CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C";"HVYWMOMLDIMFJA-DPAQBDIFSA-N"
"CHEMBL496";"HEXACHLOROPHENE";"'GERMA-MEDICA ''MG'''|E-Z SCRUB|Gamophen|Germa-medica|Germa-medica 'mg'|HEXA-GERM|HEXACHLOROPHENE|HEXASCRUB|Hexachlorophene|PHISO-SCRUB|PRE-OP II|Phisohex|Pre-op|SCRUBTEAM SURGICAL SPONGEBRUSH|SEPTI-SOFT|SOY-DOME|Septisol|Turgex";"Small molecule";"4.0";"406.91";"241";"1086";"6.61";"40.46";"2";"2";"1";"2";"N";"0.55";"5.15";"None";"7.08";"4.65";"2";"MOL";"0";"21";"2";"2";"1";"403.8499";"-0.01";"ACID";"C13H6Cl6O2";"Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl";"ACGUYXCXAPNIKK-UHFFFAOYSA-N"
"CHEMBL475251";"R-406";"R-406|R940406|TAMATINIB";"Small molecule";"2.0";"470.46";"496";"976";"3.63";"128.75";"10";"3";"0";"7";"N";"0.47";"10.90";"3.05";"3.63";"3.63";"3";"MOL";"0";"34";"11";"3";"1";"470.1714";"-0.63";"NEUTRAL";"C22H23FN6O5";"COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC";"NHHQJBCNYHBUSI-UHFFFAOYSA-N"
"CHEMBL995";"LOSARTAN POTASSIUM";"ARADOIS|Cozaar|DU PONT-753|DUP 753|DUP-753|E-3340|Hyzaar|L-158086|LOSACAR|LOSAPREX|LOSARTAN MONOPOTASSIUM SALT|LOSARTAN POTASSIUM|LOSATA|MK-0954|MK0954|NU-LOTAN|PRESARTAN-50|TANCIN|ZAART";"Small molecule";"4.0";"461.01";"36";"89";"4.27";"92.51";"6";"2";"0";"8";"N";"0.44";"4.26";"3.82";"4.06";"2.82";"4";"MOL";"0";"30";"7";"2";"0";"422.1622";"-1.16";"ACID";"C22H22ClKN6O";"CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1.[K+]";"OXCMYAYHXIHQOA-UHFFFAOYSA-N"
"CHEMBL614";"PYRAZINAMIDE";".ALPHA.-PYRAZINAMIDE|ALDINAMID|ALDINAMIDE|D-50|EPRAZIN|FARMIZINA|ISOPAS|MK-56|NOVAMID|NSC-14911|PIRAZIMIDA|PIRAZINAMID|PIRILENE|PYRAFAT|PYRAMIZADE|PYRAZIDE|PYRAZINAMIDE|PYRAZINAMIDUM|PYRAZINE CARBOXYLAMIDE|PYRAZINECARBOXAMIDE|Pyrazinamide|ROZIDE|TEBRAZID|UNIPYRANAMIDE|ZINAMIDE";"Small molecule";"4.0";"123.11";"176";"1154";"-0.42";"68.87";"3";"1";"0";"1";"N";"0.55";"13.06";"None";"-1.23";"-1.23";"1";"MOL";"0";"9";"4";"2";"0";"123.0433";"-1.41";"NEUTRAL";"C5H5N3O";"NC(=O)c1cnccn1";"IPEHBUMCGVEMRF-UHFFFAOYSA-N"
"CHEMBL2105487";"SULFUR, PRECIPITATED";".ALPHA.-SULFUR|ACNAVEEN|ACNIL|BENSULFOID|COLLOIDAL SULFUR|COLLOIDAL SULPHUR|CUTICURA|DOME-ACNE|ESKAMEL|LIU HUANG|Liquamat|METED|NSC-403664|NSC-603623|ORTHORHOMBIC SULFUR|SULFUR|SULFUR (S8)|SULFUR COMPOUNDS|SULFUR PRECIPITATED|SULFUR, COLLOIDAL|SULFUR, PHARMACEUTICAL|SULFUR, PRECIPITATED|SULFUR, SUBLIMED|SULFUR,COLLOIDAL|SULFUR,MICRONIZED|SULFUR,PRECIPITATED|SULFUR,SUBLIMED|Sastid|Sulfur Soap";"Small molecule";"4.0";"32.07";"9";"20";"0.65";"0.00";"0";"0";"0";"0";"Y";"0.37";"None";"None";"0.61";"0.61";"0";"MOL";"0";"1";"0";"0";"0";"31.9721";"0.00";"None";"S";"[S]";"NINIDFKCEFEMDL-UHFFFAOYSA-N"
"CHEMBL3545275";"LY2623091";"LY-2623091|LY2623091";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4650307";"GC-4711";"AVASOPASEM MANGANESE DIPROPIONATE|BIS-PROPIONATO(GC4419)|GC-4419 DIPROPIONATE|GC-4711|GC4711|RUCOSOPASEM MANGANESE";"Small molecule";"2.0";"558.63";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"558.2852";"None";"None";"C27H45MnN5O4";"";""
"CHEMBL2108876";"TETANUS TOXOID ADSORBED";"TETANUS TOXOID ADSORBED";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297808";"PF-06823859";"PF-06823859|PF06823859";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297228";"BRIVOLIGIDE";"AYX-1|AYX1|BRIVOLIGIDE";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108693";"SYRUP";"SIMPLE SYRUP|SYRUP";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL11359";"CISPLATIN";"(SP-4-2)-DIAMMINEDICHLOROPLATINUM|CIS-DDP|CIS-DIAMMINEDICHLOROPLATINUM|CIS-DIAMMINEDICHLOROPLATINUM II|CIS-PLATIN|CIS-PLATINUM II|CISPLATIN|CISPLATINUM|FAULDISCIPLA|INT-230-6 COMPONENT CISPLATIN|INT230-6 COMPONENT CISPLATIN|LIPLACIS|NSC-119875|PEYRONE'S SALT|PLATINOL-AQ|Platinol|cis-diamminedichloroplatinum(II)";"Small molecule";"4.0";"300.05";"841";"4111";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"1";"None";"None";"None";"None";"296.9399";"None";"None";"H6Cl2N2Pt+2";"";""
"CHEMBL2108570";"ABOBOTULINUMTOXINA";"ABOBOTULINUMTOXINA|RTI-150|RTI150";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108628";"PACLITAXEL POLIGLUMEX";"CT-2103|L-POLYGLUTAMIC PACLITAXEL|OPAXIO|PACLITAXEL CONJUGATE WITH POLY-L-GLUTAMIC ACID|PACLITAXEL POLIGLUMEX|PG-TXL|Xyotax";"Small molecule";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297547";"COCO DIETHANOLAMIDE";"ALKAMIDE 101-CG|AMIDEX CE SURFACTANT|CALAMIDE C|COCAMIDE DEA|COCAMIDE DIETHANOLAMINE|COCO DIETHANOLAMIDE|COCODIETHANOLAMIDE|COCONUT DIETHANOLAMIDE|COCONUT FATTY ACID DIETHANOLAMIDE|N,N-BIS(HYDROXYETHYL)COCAMINE";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545221";"AZD2423";"AZD2423";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108822";"TYPHOID VACCINE";"BACILLUS TYPHI|SALMONELLA CHOLERAESUIS TYPHI|SALMONELLA ENTERICA SER. TYPHI|SALMONELLA ENTERICA SEROVAR TYPHI|SALMONELLA TYPHI|SALMONELLA TYPHIMURIUM|SALMONELLA TYPHOSA|TYPHOID VACCINE|TYPHOID VACCINE ANTIGENS|VACCINES, TYPHOID";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545395";"BI-811283";"BI-811283";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108995";"CARBOMER 910";"BLEPHAGEL|CARBOMER|CARBOMER 910|CARBOMER HOMOPOLYMER|CARBOPOL|CARBOXYPOLYMETHYLENE|Carbopol 910";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108956";"HYPROMELLOSE";"ARTELAC|ARTELAC SDU|BROLENE|DACRIOSOL|GONISOL|GenTeal|Goniosol|HYDROXYPROPYL METHYLCELLULOSE|HYDROXYPROPYL METHYLCELLULOSES|HYDROXYPROPYLMETHYLCELLULOSE|HYPROMELLOSE|HYPROMELLOSE 4000|HYPROMELLOSE, UNSPECIFIED|HYPROMELLOSES|Isopto Tears|METHYLCELLULOSE, PROPYLENE GLYCOL ETHER OF|MOISTURE-EYES|Methocel E, F, J, K|PROPYLENE GLYCOL ETHER OF METHYLCELLULOSE|TEARS NATURALE|Tearisol|Ultra Tears";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545172";"CNV2197944";"CNV-2197944|CNV2197944";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545171";"PF-05089771";"PF-05089771";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297873";"ANTIHEMOPHILIC FACTOR, HUMAN RECOMBINANT";"ADVATE|ANTIHEMOPHILIC FACTOR, HUMAN RECOMBINANT|BAY 14-2222|BAY 81-8973|BAY W 6240|BAY-14-2222|BAY-81-8973|BAY-W-6240|BAY81-8973|FACTOR VIII OCTOCOG ALFA|FACTOR VIII, RECOMBINANT|OCTOCOG ALFA";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095176";"DEUPIRFENIDONE";"DEUPIRFENIDONE|LYT-100|SD-560";"Unknown";"2.0";"188.24";"";"";"2.15";"22.00";"2";"0";"0";"1";"Y";"0.67";"None";"None";"2.14";"2.14";"2";"MOL";"-1";"14";"2";"0";"0";"185.0841";"-1.10";"NEUTRAL";"C12H11NO";"[2H]C([2H])([2H])c1ccc(=O)n(-c2ccccc2)c1";"ISWRGOKTTBVCFA-FIBGUPNXSA-N"
"CHEMBL1208422";"ROSE BENGAL FREE ACID";"NSC-10463|ROSE BENGAL";"Small molecule";"4.0";"973.67";"35";"59";"9.00";"87.74";"4";"2";"2";"2";"N";"0.09";"2.55";"1.89";"8.78";"3.69";"2";"MOL";"0";"33";"5";"2";"2";"971.4992";"0.29";"ACID";"C20H4Cl4I4O5";"O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12";"VDNLFJGJEQUWRB-UHFFFAOYSA-N"
"CHEMBL1187231";"METFORMIN XR";"";"Small molecule";"3.0";"129.17";"";"";"-1.24";"91.49";"2";"3";"0";"0";"N";"0.28";"None";"12.07";"-0.97";"-5.61";"0";"MOL";"0";"9";"5";"5";"0";"129.1014";"0.20";"BASE";"C4H11N5";"C/N=C(\N)N(C)C(=N)N";"LJVNRPAERZRHDF-UHFFFAOYSA-N"
"CHEMBL2021423";"MAGNESIUM SULFATE ANHYDROUS";"MAGNESIUM SULFATE|MAGNESIUM SULFATE ANHYDROUS|MAGNESIUM SULFATE, ANHYDROUS|MAGNESIUM SULFATE,ANHYDROUS|MAGNESIUM SULPHATE ANHYDROUS|MAGNESIUM SULPHATE, ANHYDROUS|MGSO4|Magnesium sulfate anhydrous";"Small molecule";"4.0";"120.37";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"119.9368";"None";"None";"MgO4S";"O=S(=O)([O-])[O-].[Mg+2]";"CSNNHWWHGAXBCP-UHFFFAOYSA-L"
"CHEMBL1230575";"MENAQUINONE 7";"MENAKINON 7|MENAQUINONE 7|MENAQUINONE K7|MENAQUINONE-7|VITAMIN K2(35)|VITAMIN MK 7";"Small molecule";"2.0";"649.02";"";"";"14.10";"34.14";"2";"0";"2";"20";"N";"0.13";"None";"None";"13.46";"13.46";"1";"MOL";"0";"48";"2";"0";"2";"648.4906";"0.93";"NEUTRAL";"C46H64O2";"CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O";"RAKQPZMEYJZGPI-LJWNYQGCSA-N"
"CHEMBL1200890";"OXYCODONE HYDROCHLORIDE";"ABTARD|ANHYDROUS OXYCODONE HYDROCHLORIDE|CANDOX|CAREXIL|DOLOCODON PR|ENDOCODONE|LEVERAXO|LONGTEC|LYNLOR|OXAYDO|OXECTA|OXELTRA|OXYCODONE HCL|OXYCODONE HYDROCHLORIDE|OXYCODONE HYDROCHLORIDE CII|OXYLAN|OXYNORM|Oxycontin|RELTEBON|ROXYBOND|Roxicodone|SHORTEC|ZOMESTINE";"Small molecule";"4.0";"351.83";"3";"74";"1.05";"59.00";"5";"1";"0";"1";"N";"0.84";"13.57";"8.21";"1.03";"0.16";"1";"MOL";"0";"23";"5";"1";"0";"315.1471";"1.91";"NEUTRAL";"C18H22ClNO4";"COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.Cl";"MUZQPDBAOYKNLO-RKXJKUSZSA-N"
"CHEMBL4788728";"6,7-DIHYDRO-5H-PYRROLO[3,4-B]PYRIDINE";"6,7-dihydro-5H-pyrrolo[3,4-b]pyridine";"Small molecule";"2.0";"120.16";"1";"2";"0.68";"24.92";"2";"1";"0";"0";"Y";"0.54";"None";"7.89";"0.15";"-0.47";"1";"MOL";"0";"9";"2";"1";"0";"120.0687";"-0.72";"NEUTRAL";"C7H8N2";"c1cnc2c(c1)CNC2";"SJMNQXLXIIXDDS-UHFFFAOYSA-N"
"CHEMBL2028663";"DABRAFENIB";"DABRAFENIB|GSK-2118436|GSK-2118436A|GSK2118436|GSK2118436A|TAFINLAR";"Small molecule";"4.0";"519.57";"325";"404";"5.36";"110.86";"7";"2";"2";"5";"N";"0.37";"7.16";"2.97";"5.46";"5.10";"4";"MOL";"0";"35";"7";"3";"2";"519.1011";"-1.24";"NEUTRAL";"C23H20F3N5O2S2";"CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1";"BFSMGDJOXZAERB-UHFFFAOYSA-N"
"CHEMBL33986";"BUTORPHANOL";"BUTORPHANOL|LEVO-BC-2627";"Small molecule";"4.0";"327.47";"25";"110";"3.37";"43.70";"3";"2";"0";"2";"N";"0.88";"9.86";"10.70";"2.89";"0.81";"1";"MOL";"0";"24";"3";"2";"0";"327.2198";"1.33";"BASE";"C21H29NO2";"Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3";"IFKLAQQSCNILHL-QHAWAJNXSA-N"
"CHEMBL16264";"ETHER";"ANAESTHETIC ETHER|DIETHYL ETHER|ETHER|ETHER ANAESTHESICUS|ETHERUM|ETHYL ETHER|ETHYL OXIDE|NSC-100036|PRONARCOL|SOLVENT ETHER";"Small molecule";"2.0";"74.12";"4";"16";"1.04";"9.23";"1";"0";"0";"2";"Y";"0.48";"None";"None";"0.84";"0.84";"0";"MOL";"0";"5";"1";"0";"0";"74.0732";"-0.44";"NEUTRAL";"C4H10O";"CCOCC";"RTZKZFJDLAIYFH-UHFFFAOYSA-N"
"CHEMBL963";"OXYMORPHONE";"14-HYDROXYDIHYDROMORPHINONE|7,8-DIHYDRO-14-HYDROXYMORPHINONE|DIHYDROXYMORPHINONE|IDS-NO-003|NIH 10323|NSC-19045|Numorphan|OXYCODONE HYDROCHLORIDE IMPURITY, OXYMORPHONE-|OXYMORPHONE|OXYMORPHONE CII|Opana|Oxymorphone";"Small molecule";"4.0";"301.34";"40";"103";"0.75";"70.00";"5";"2";"0";"0";"N";"0.74";"10.07";"8.21";"0.78";"0.01";"1";"MOL";"0";"22";"5";"2";"0";"301.1314";"2.20";"NEUTRAL";"C17H19NO4";"CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5";"UQCNKQCJZOAFTQ-ISWURRPUSA-N"
"CHEMBL1754";"DOXAPRAM";"DOCATONE|DOXAPRAM|Doxapram";"Small molecule";"4.0";"378.52";"116";"623";"3.17";"32.78";"3";"0";"0";"6";"N";"0.77";"None";"7.23";"3.23";"3.01";"2";"MOL";"0";"28";"4";"0";"0";"378.2307";"-0.55";"NEUTRAL";"C24H30N2O2";"CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O";"XFDJYSQDBULQSI-UHFFFAOYSA-N"
"CHEMBL1200522";"AVOBENZONE";"AVOBENZONE|BUTYL METHOXYDIBENZOYLMETHANE|ESCALOL 517|EUSOLEX 9020|NEOHELIOPAN 357|NSC-758680|Parsol 1789";"Small molecule";"4.0";"310.39";"24";"41";"4.45";"43.37";"3";"0";"0";"5";"N";"0.61";"9.92";"None";"4.56";"4.56";"2";"MOL";"0";"23";"3";"0";"0";"310.1569";"-0.45";"NEUTRAL";"C20H22O3";"COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1";"XNEFYCZVKIDDMS-UHFFFAOYSA-N"
"CHEMBL565";"CLOFIBRATE";"ATROMID-S|AY-61123|Atromid|CHLORFENISATE|CLOFIBRATE|ETHYL P-CHLOROPHENOXYISOBUTYRATE|ICI 28257|ICI-28257|NSC-79389";"Small molecule";"4.0";"242.70";"228";"3259";"3.06";"35.53";"3";"0";"0";"4";"N";"0.76";"None";"None";"3.40";"3.40";"1";"MOL";"0";"16";"3";"0";"0";"242.0710";"-0.79";"NEUTRAL";"C12H15ClO3";"CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1";"KNHUKKLJHYUCFP-UHFFFAOYSA-N"
"CHEMBL3989401";"PAMIDRONATE DISODIUM";"Aredia|CGP 23339AE|CGP-23339AE|DISODIUM PAMIDRONATE|PAMIDRONATE DISODIUM|PAMIDRONATE DISODIUM HYDRATE|PAMIDRONATE DISODIUM PENTAHYDRATE";"Small molecule";"4.0";"369.11";"";"";"-1.66";"161.31";"4";"6";"1";"4";"N";"0.32";"0.67";"9.86";"-4.54";"-6.91";"0";"MOL";"0";"13";"8";"7";"1";"235.0011";"0.59";"ZWITTERION";"C3H19NNa2O12P2";"NCCC(O)(P(=O)([O-])O)P(=O)([O-])O.O.O.O.O.O.[Na+].[Na+]";"CZYWHNTUXNGDGR-UHFFFAOYSA-L"
"CHEMBL1749";"EDETATE DISODIUM";"DISODIUM EDETATE DIHYDRATE|DISODIUM EDETATE HYDRATE|Disodium edetate|E386|EDTA DISODIUM SALT|EDTA DISODIUM SALT ANHYDROUS|Edetate Disodium|Edetate disodium|Endrate|NSC-2760|NSC-759604|Sodium Edetate|Sodium versenate";"Small molecule";"4.0";"336.21";"3";"6";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"336.0546";"None";"None";"C10H14N2Na2O8";"O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O.[Na+].[Na+]";"ZGTMUACCHSMWAC-UHFFFAOYSA-L"
"CHEMBL1469";"PHENYLBUTANOIC ACID";"PHENYLBUTANOIC ACID|Phenylbutyrate";"Small molecule";"4.0";"164.20";"103";"157";"2.09";"37.30";"1";"1";"0";"4";"N";"0.74";"4.81";"None";"2.50";"-0.04";"1";"MOL";"0";"12";"2";"1";"0";"164.0837";"0.10";"ACID";"C10H12O2";"O=C(O)CCCc1ccccc1";"OBKXEAXTFZPCHS-UHFFFAOYSA-N"
"CHEMBL1200706";"ALUMINUM HYDROXIDE";"ALU-CAP|ALUDROX|ALUMINIUM HYDROXIDE|ALUMINIUM HYDROXIDE GEL, DRIED|ALUMINUM HYDROXIDE|Amphojel|DRIED ALUMINUM HYDROXIDE GEL|Dialume|NSC-664400|SARPEP";"Small molecule";"4.0";"78.00";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"77.9898";"None";"None";"H3AlO3";"O[Al](O)O";"WNROFYMDJYEPJX-UHFFFAOYSA-K"
"CHEMBL1114";"THEOBROMINE";"DIUROBROMINE|FEMA NO. 3591|NSC-5039|SANTHEOSE|SC-15090|THEOBROMINE|THEOBROMINUM|THEOSALVOSE|Theobromine|Theobromine(20%)|XANTHEOSE";"Small molecule";"3.0";"180.17";"29";"55";"-1.04";"72.68";"5";"1";"0";"0";"N";"0.56";"9.24";"None";"-0.77";"-0.78";"2";"MOL";"0";"13";"6";"1";"0";"180.0647";"-1.11";"NEUTRAL";"C7H8N4O2";"Cn1cnc2c1c(=O)[nH]c(=O)n2C";"YAPQBXQYLJRXSA-UHFFFAOYSA-N"
"CHEMBL354077";"AMIFAMPRIDINE";"3,4-DAP|3,4-Diammoniopyridinium|4-DAP|AMIFAMPRIDINE|DAP|DYNAMINE|NSC-521760|Pyridine-3,4-Diamine|RUZURGI";"Small molecule";"4.0";"109.13";"13";"57";"0.25";"64.93";"3";"2";"0";"0";"N";"0.50";"None";"9.25";"-0.90";"-1.84";"1";"MOL";"0";"8";"3";"4";"0";"109.0640";"-0.66";"BASE";"C5H7N3";"Nc1ccncc1N";"OYTKINVCDFNREN-UHFFFAOYSA-N"
"CHEMBL2105698";"ALVOCIDIB HYDROCHLORIDE";"ALVOCIDIB HYDROCHLORIDE|FLAVOPIRIDOL HYDROCHLORIDE|HL 275|HMR 1275|L 86 8275|L-86-8275|MDL-107826A";"Small molecule";"2.0";"438.31";"6";"27";"3.30";"94.14";"6";"3";"0";"2";"N";"0.61";"6.67";"7.31";"2.44";"2.34";"3";"MOL";"0";"28";"6";"3";"0";"401.1030";"0.84";"NEUTRAL";"C21H21Cl2NO5";"CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1.Cl";"LGMSNQNWOCSPIK-LWHGMNCYSA-N"
"CHEMBL2003538";"CETYLPYRIDINIUM CHLORIDE";"CETYLPYRIDINIUM CHLORIDE|CETYLPYRIDINIUM CHLORIDE HYDRATE|CETYLPYRIDINIUM CHLORIDE MONOHYDRATE|Ceepryn|Cepacol|GPPE DENTAL RINSE|GPPE ORAL LIQ|MEROCET|MEROCETS|MEROCETS PLUS|MEROVIT|NB-002|NSC-14864|NSC-756673|SEARCH|STERADENT";"Small molecule";"4.0";"358.01";"14";"26";"6.46";"3.88";"0";"0";"1";"15";"N";"0.26";"None";"None";"3.47";"3.47";"1";"MOL";"0";"22";"1";"0";"1";"304.2999";"0.07";"NEUTRAL";"C21H40ClNO";"CCCCCCCCCCCCCCCC[n+]1ccccc1.O.[Cl-]";"NFCRBQADEGXVDL-UHFFFAOYSA-M"
"CHEMBL252557";"GLYCOLIC ACID";"2-Hydroxyacetic Acid|GLYCOLATE|GLYCOLIC ACID|HYDROXYACETIC ACID|NSC-166";"Small molecule";"2.0";"76.05";"109";"269";"-0.94";"57.53";"2";"2";"0";"1";"Y";"0.42";"3.53";"None";"-1.04";"-4.41";"0";"MOL";"0";"5";"3";"2";"0";"76.0160";"0.91";"ACID";"C2H4O3";"O=C(O)CO";"AEMRFAOFKBGASW-UHFFFAOYSA-N"
"CHEMBL201960";"PYROVALERONE";"J8.659B|PYROVALERONE";"Small molecule";"4.0";"245.37";"3";"9";"3.44";"20.31";"2";"0";"0";"5";"N";"0.74";"None";"7.93";"3.88";"3.23";"1";"MOL";"0";"18";"2";"0";"0";"245.1780";"-0.78";"NEUTRAL";"C16H23NO";"CCCC(C(=O)c1ccc(C)cc1)N1CCCC1";"SWUVZKWCOBGPTH-UHFFFAOYSA-N"
"CHEMBL24171";"BERGAPTEN";"5-METHOXYPSORALEN|BERGAPTAN|BERGAPTEN|BERGAPTENE|Bergapten|GERALEN|HERACLIN|MAJUDIN|METHOXSALEN RELATED COMPOUND A|NSC-95437";"Small molecule";"4.0";"216.19";"119";"200";"2.55";"52.58";"4";"0";"0";"1";"N";"0.59";"None";"None";"1.78";"1.78";"3";"MOL";"0";"16";"4";"0";"0";"216.0423";"1.04";"NEUTRAL";"C12H8O4";"COc1c2ccoc2cc2oc(=O)ccc12";"BGEBZHIAGXMEMV-UHFFFAOYSA-N"
"CHEMBL1728";"LOMEFLOXACIN HYDROCHLORIDE";"LOMEFLOXACIN (AS HYDROCHLORIDE)|LOMEFLOXACIN HCL|LOMEFLOXACIN HYDROCHLORIDE|LOMEFLOXACIN MONOHYDROCHLORIDE|Maxaquin|NSC-758168|NY-198|SC-47111";"Small molecule";"4.0";"387.81";"28";"71";"1.80";"74.57";"5";"2";"0";"3";"N";"0.88";"5.45";"8.70";"-0.42";"-0.42";"2";"MOL";"0";"25";"6";"2";"0";"351.1394";"-0.53";"ZWITTERION";"C17H20ClF2N3O3";"CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21.Cl";"KXEBLAPZMOQCKO-UHFFFAOYSA-N"
"CHEMBL1161632";"BICARBONATE";"BICARBONATE|Bicarbonate Ion|Carbonic Acid Anion|Hydrogen Carbonate";"Small molecule";"3.0";"62.02";"16";"90";"0.22";"57.53";"1";"2";"0";"0";"Y";"0.42";"6.05";"None";"0.25";"-1.11";"0";"MOL";"0";"4";"3";"2";"0";"62.0004";"0.26";"ACID";"CH2O3";"O=C(O)O";"BVKZGUZCCUSVTD-UHFFFAOYSA-N"
"CHEMBL269732";"TACROLIMUS";"FK-506|FK506|FR-900506|NSC-758659|Prograf|Protopic|TACROLIMUS|TACROLIMUS MONOHYDRATE";"Small molecule";"4.0";"804.03";"170";"977";"4.64";"178.36";"12";"3";"2";"7";"N";"0.18";"9.96";"None";"5.59";"5.59";"0";"MOL";"0";"57";"13";"3";"2";"803.4820";"1.42";"NEUTRAL";"C44H69NO12";"C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC";"QJJXYPPXXYFBGM-LFZNUXCKSA-N"
"CHEMBL751";"BROMFENAC SODIUM";"AHR-10282B|BROMDAY|BROMFENAC MONOSODIUM SALT|BROMFENAC MONOSODIUM SALT SESQUIHYDRATE|BROMFENAC SODIUM|BROMFENAC SODIUM ANHYDROUS|BROMFENAC SODIUM HYDRATE|BROMFENAC SODIUM SESQUIHYDRATE|BROMSITE|Bromfenac sodium|PROLENSA|Xibrom";"Small molecule";"4.0";"356.15";"6";"16";"2.89";"80.39";"3";"2";"0";"4";"N";"0.67";"3.81";"1.59";"3.66";"0.40";"2";"MOL";"0";"20";"4";"3";"0";"333.0001";"-0.41";"ACID";"C15H11BrNNaO3";"Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1.[Na+]";"HZFGMQJYAFHESD-UHFFFAOYSA-M"
"CHEMBL1257030";"LONIDAMINE";"DORIDAMINA|LONIDAMINE|NSC-741419|NSC-758419";"Small molecule";"3.0";"321.16";"39";"106";"4.09";"55.12";"3";"1";"0";"3";"N";"0.79";"3.12";"None";"4.40";"0.94";"3";"MOL";"0";"21";"4";"1";"0";"320.0119";"-1.65";"ACID";"C15H10Cl2N2O2";"O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12";"WDRYRZXSPDWGEB-UHFFFAOYSA-N"
"CHEMBL3989824";"THIOTHIXENE HYDROCHLORIDE";"CP-12,252-1|CP-122521|Navane|THIOTHIXENE DIHYDROCHLORIDE|THIOTHIXENE HCL H20|THIOTHIXENE HYDROCHLORIDE|THIOTHIXENE HYDROCHLORIDE INTENSOL|TIOTIXENE HYDROCHLORIDE";"Small molecule";"4.0";"552.59";"";"";"3.47";"43.86";"5";"0";"0";"5";"N";"0.60";"None";"8.16";"3.36";"2.54";"2";"MOL";"0";"30";"5";"0";"0";"443.1701";"-1.31";"NEUTRAL";"C23H35Cl2N3O4S2";"CN1CCN(CC/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1.Cl.Cl.O.O";"MEUAAEMCZUPORO-LRSHZYOCSA-N"
"CHEMBL3989919";"FOSNETUPITANT CHLORIDE HYDROCHLORIDE";"08-PNET|FOSNETUPITANT CHLORIDE|FOSNETUPITANT CHLORIDE HYDROCHLORIDE|FOSNETUPITANT DIHYDROCHLORIDE";"Small molecule";"4.0";"761.53";"";"";"5.74";"106.03";"6";"1";"2";"8";"N";"0.18";"0.89";"5.48";"0.80";"2.94";"3";"MOL";"0";"47";"9";"1";"2";"688.2249";"-0.73";"ACID";"C31H37Cl2F6N4O5P";"Cc1ccccc1-c1cc(N2CC[N+](C)(COP(=O)(O)O)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl.[Cl-]";"LBTQUZNIWCWBNN-UHFFFAOYSA-N"
"CHEMBL1631694";"FEXINIDAZOLE";"FEXINIDAZOLE|HOE 239|HOE-239";"Small molecule";"4.0";"279.32";"18";"85";"2.63";"70.19";"6";"0";"0";"5";"N";"0.48";"None";"1.53";"2.38";"2.38";"2";"MOL";"0";"19";"6";"0";"0";"279.0678";"-1.80";"NEUTRAL";"C12H13N3O3S";"CSc1ccc(OCc2ncc([N+](=O)[O-])n2C)cc1";"MIWWSGDADVMLTG-UHFFFAOYSA-N"
"CHEMBL4298172";"SOTICLESTAT";"OV-935|OV935|SOTICLESTAT|TAK-935|TAK935";"Small molecule";"3.0";"373.46";"1";"1";"3.35";"66.32";"4";"1";"0";"4";"N";"0.76";"None";"3.91";"2.12";"2.12";"3";"MOL";"0";"28";"5";"1";"0";"373.1790";"-0.68";"NEUTRAL";"C23H23N3O2";"O=C(c1cccnc1-c1ccncc1)N1CCC(O)(Cc2ccccc2)CC1";"XKUZMIUSBMCVPP-UHFFFAOYSA-N"
"CHEMBL4291143";"PC-786";"PC-786|PC786";"Small molecule";"2.0";"715.85";"4";"16";"7.89";"103.87";"7";"2";"2";"6";"N";"0.19";"13.50";"5.41";"7.40";"7.40";"5";"MOL";"0";"52";"9";"2";"2";"715.2629";"-1.49";"NEUTRAL";"C41H38FN5O4S";"Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(C(=O)Nc5c(C)cccc5F)sc4-c4ccccc43)cc2)c1";"VTCJNYICQADBJD-UHFFFAOYSA-N"
"CHEMBL2105750";"SOVAPREVIR";"ACH-0141625|SOVAPREVIR";"Small molecule";"2.0";"799.99";"1";"1";"4.99";"164.31";"9";"2";"1";"13";"N";"0.23";"3.76";"5.60";"2.71";"3.21";"3";"MOL";"0";"57";"13";"2";"2";"799.3615";"-0.36";"ACID";"C43H53N5O8S";"C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)N1CCCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1";"MHFMTUBUVQZIRE-WINRQGAFSA-N"
"CHEMBL1643895";"RAMOSETRON";"RAMOSETRON";"Small molecule";"3.0";"279.34";"7";"14";"2.89";"50.68";"3";"1";"0";"2";"Y";"0.73";"12.68";"6.36";"2.24";"2.21";"3";"MOL";"0";"21";"4";"1";"0";"279.1372";"-0.92";"NEUTRAL";"C17H17N3O";"Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21";"NTHPAPBPFQJABD-LLVKDONJSA-N"
"CHEMBL4594251";"NETARSUDIL DIMESYLATE";"AR-13324|NETARSUDIL DIMESYLATE|NETARSUDIL MESILATE|NETARSUDIL MESYLATE|Rhopressa";"Small molecule";"4.0";"645.76";"";"";"4.89";"94.31";"5";"2";"0";"7";"N";"0.39";"13.49";"8.69";"4.73";"3.42";"4";"MOL";"0";"34";"6";"3";"0";"453.2052";"-0.93";"BASE";"C30H35N3O9S2";"CS(=O)(=O)O.CS(=O)(=O)O.Cc1ccc(C(=O)OCc2ccc([C@@H](CN)C(=O)Nc3ccc4cnccc4c3)cc2)c(C)c1";"QQDRLKRHJOAQDC-FBHGDYMESA-N"
"CHEMBL2107123";"OGLUFANIDE DISODIUM";"GLUFANIDE DISODIUM|IM-862|IM862|OGLUFANIDE DISODIUM|OGLUFANIDE SODIUM";"Small molecule";"2.0";"377.31";"";"";"0.47";"145.51";"4";"5";"0";"8";"N";"0.47";"3.74";"8.45";"-2.24";"-5.06";"2";"MOL";"0";"24";"8";"6";"1";"333.1325";"0.34";"ACID";"C16H17N3Na2O5";"N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[Na+].[Na+]";"GDLPAGOVHZLZEK-JBUFHSOLSA-L"
"CHEMBL1780010";"FLORBENAZINE F 18";"(18F)AV 133|(18F)AV-133|18F-AV-133|18F-DTBZ|AV-133 F-18|DTBZ F-18|FLORBENAZINE (18F)|FLORBENAZINE F 18|FLORBENAZINE F-18|FLORBENAZINE, F-18";"Small molecule";"2.0";"364.49";"1";"1";"3.76";"41.93";"4";"1";"0";"7";"N";"0.75";"None";"8.18";"2.93";"2.09";"1";"MOL";"0";"26";"4";"1";"0";"365.2366";"0.83";"NEUTRAL";"C21H32FNO3";"COc1cc2c(cc1OCCC[18F])CCN1C[C@@H](CC(C)C)[C@H](O)C[C@H]21";"GNKGXQHHUUEYQV-WTHAECTESA-N"
"CHEMBL429736";"RETOSIBAN";"GSK-221149|GSK-221149A|GSK221149|GSK221149A|RETOSIBAN|Retosiban";"Small molecule";"3.0";"494.59";"12";"29";"2.04";"104.98";"6";"1";"0";"6";"N";"0.66";"10.88";"0.44";"1.84";"1.84";"2";"MOL";"0";"36";"9";"1";"0";"494.2529";"-0.11";"NEUTRAL";"C27H34N4O5";"CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1coc(C)n1";"PLVGDGRBPMVYPB-FDUHJNRSSA-N"
"CHEMBL2105754";"TRELAGLIPTIN SUCCINATE";"SYR-111472 SUCCINATE|SYR-472|SYR111472 SUCCINATE|TRELAGLIPTIN SUCCINATE|ZAFATEK";"Small molecule";"3.0";"475.48";"";"";"0.53";"97.05";"7";"1";"0";"3";"N";"0.86";"None";"9.47";"1.30";"-0.73";"2";"MOL";"0";"26";"7";"2";"0";"357.1601";"-1.59";"BASE";"C22H26FN5O6";"Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2C#N)c1=O.O=C(O)CCC(=O)O";"OGCNTTUPLQTBJI-XFULWGLBSA-N"
"CHEMBL518043";"FEDOVAPAGON";"FEDOVAPAGON|VA-106483";"Small molecule";"2.0";"462.59";"6";"9";"3.74";"72.96";"3";"1";"0";"4";"N";"0.75";"None";"None";"3.17";"3.17";"2";"MOL";"0";"34";"7";"1";"0";"462.2631";"-1.65";"NEUTRAL";"C27H34N4O3";"Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=O)N(C)C";"RUOLFWZIFNQQGH-DEOSSOPVSA-N"
"CHEMBL819";"OXACILLIN";"OXACILLIN|OXAZOCILLINE|Oxacillin|Prostaphlin";"Small molecule";"4.0";"401.44";"87";"1887";"1.90";"112.74";"6";"2";"0";"4";"N";"0.75";"3.75";"None";"1.70";"-1.59";"2";"MOL";"0";"28";"8";"2";"0";"401.1045";"-0.16";"ACID";"C19H19N3O5S";"Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O";"UWYHMGVUTGAWSP-JKIFEVAISA-N"
"CHEMBL4297434";"AURICLOSENE MONOSODIUM MONOHYDRATE";"AL-46383A|AURICLOSENE MONOSODIUM MONOHYDRATE|NVC-422 MONOSODIUM MONOHYDRATE|SODIUM 2-(DICHLOROAMINO)-2-METHYLPROPANE-1-SULFONATE MONOHYDRATE";"Small molecule";"2.0";"262.09";"";"";"1.26";"57.61";"3";"1";"0";"3";"Y";"0.58";"-1.78";"None";"0.00";"-2.37";"0";"MOL";"0";"11";"4";"1";"0";"220.9680";"-0.32";"ACID";"C4H10Cl2NNaO4S";"CC(C)(CS(=O)(=O)[O-])N(Cl)Cl.O.[Na+]";"DZYCRLINOCERBD-UHFFFAOYSA-M"
"CHEMBL3682589";"ELISMETREP";"ELISMETREP|MT-8554";"Small molecule";"2.0";"542.54";"1";"1";"6.10";"96.80";"5";"1";"2";"8";"N";"0.29";"3.52";"0.63";"6.65";"3.28";"4";"MOL";"0";"38";"7";"1";"2";"542.1123";"-1.04";"ACID";"C27H21F3N2O5S";"O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ncc3ccccc3c2C2CC2)cc1";"CWEFDWIKLABKBX-UHFFFAOYSA-N"
"CHEMBL220050";"GW813893";"GW-813893|GW813893";"Small molecule";"2.0";"447.97";"14";"46";"1.14";"96.02";"6";"1";"0";"6";"N";"0.71";"9.18";"None";"0.39";"0.39";"1";"MOL";"0";"28";"8";"1";"0";"447.0689";"-1.65";"NEUTRAL";"C17H22ClN3O5S2";"C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)C1=O";"ACEFOQMQINFMRW-DYCFVMESSA-N"
"CHEMBL389433";"LIAROZOLE";"LIAROZOLE|Liazal|R-75251";"Small molecule";"2.0";"308.77";"16";"73";"4.05";"46.50";"3";"1";"0";"3";"N";"0.62";"12.30";"6.48";"3.48";"3.44";"4";"MOL";"0";"22";"4";"1";"0";"308.0829";"-1.49";"NEUTRAL";"C17H13ClN4";"Clc1cccc(C(c2ccc3[nH]cnc3c2)n2ccnc2)c1";"UGFHIPBXIWJXNA-UHFFFAOYSA-N"
"CHEMBL1667969";"SAR-407899";"SAR-407899";"Small molecule";"2.0";"244.29";"300";"308";"1.66";"54.12";"3";"2";"0";"2";"Y";"0.84";"12.84";"9.82";"0.81";"-1.55";"2";"MOL";"0";"18";"4";"2";"0";"244.1212";"0.16";"BASE";"C14H16N2O2";"O=c1[nH]ccc2cc(OC3CCNCC3)ccc12";"IPEXHQGMTHOKQV-UHFFFAOYSA-N"
"CHEMBL4297594";"VERDIPERSTAT";"AZD 3241|AZD-3241|AZD3241|BHV-3241|BHV-3421|VERDIPERSTAT";"Small molecule";"3.0";"253.33";"1";"2";"1.81";"62.81";"4";"2";"0";"4";"N";"0.82";"11.39";"None";"1.23";"1.23";"2";"MOL";"0";"17";"5";"2";"0";"253.0885";"-1.33";"NEUTRAL";"C11H15N3O2S";"CC(C)OCCn1c(=S)[nH]c(=O)c2[nH]ccc21";"FVJCUZCRPIMVLB-UHFFFAOYSA-N"
"CHEMBL2105019";"LIFIBROL";"K 12148|K-12148|LIFIBROL";"Small molecule";"3.0";"342.44";"2";"19";"4.05";"66.76";"3";"2";"0";"7";"N";"0.80";"4.36";"None";"4.85";"1.93";"2";"MOL";"0";"25";"4";"2";"0";"342.1831";"-0.22";"ACID";"C21H26O4";"CC(C)(C)c1ccc(CCC(O)COc2ccc(C(=O)O)cc2)cc1";"LNXBEIZREVRNTF-UHFFFAOYSA-N"
"CHEMBL1200498";"ALATROFLOXACIN MESYLATE";"517-27|ALATROFLOXACIN MESILATE|ALATROFLOXACIN MESYLATE|Alatrofloxacin|CP-116|CP-116,517 -27|CP-116,517-27|CP-116517-27|CP-11651727|TROVAN PRESERVATIVE FREE";"Small molecule";"4.0";"654.62";"2";"5";"0.90";"159.65";"8";"4";"1";"7";"N";"0.33";"5.52";"8.09";"-0.88";"-0.92";"3";"MOL";"0";"40";"11";"5";"2";"558.1839";"-0.73";"ACID";"C27H29F3N6O8S";"CS(=O)(=O)O.C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H]1[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]21";"CYETUYYEVKNSHZ-LGOOQLFJSA-N"
"CHEMBL1947204";"ALLITINIB";"ALL-3|ALLITINIB|ALS 1306|AST 1306|AST-1306|AST1306";"Small molecule";"2.0";"448.89";"6";"14";"5.87";"76.14";"5";"2";"1";"7";"N";"0.35";"None";"3.99";"5.77";"5.77";"4";"MOL";"0";"32";"6";"2";"1";"448.1102";"-1.58";"NEUTRAL";"C24H18ClFN4O2";"C=CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1";"MVZGYPSXNDCANY-UHFFFAOYSA-N"
"CHEMBL1230065";"BMS-582949";"BMS 582949|BMS-582949|PS-540446";"Small molecule";"2.0";"406.49";"24";"85";"3.12";"100.42";"6";"3";"0";"7";"N";"0.56";"13.94";"None";"3.35";"3.35";"3";"MOL";"0";"30";"8";"3";"0";"406.2117";"-1.60";"NEUTRAL";"C22H26N6O2";"CCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NC4CC4)ccc3C)c2c1C";"GDTQLZHHDRRBEB-UHFFFAOYSA-N"
"CHEMBL291657";"CRINECERFONT";"06-RORI|CRINECERFONT|NBI-74788|SSR 125543|SSR-125543|SSR125543";"Small molecule";"3.0";"483.05";"2";"3";"7.52";"25.36";"4";"0";"1";"8";"N";"0.31";"None";"2.52";"8.88";"8.88";"3";"MOL";"0";"33";"3";"0";"1";"482.1595";"-1.28";"NEUTRAL";"C27H28ClFN2OS";"C#CCN(c1nc(-c2cc(C)c(OC)cc2Cl)c(C)s1)[C@@H](CC1CC1)c1ccc(C)c(F)c1";"IEAKXXNRGSLYTQ-DEOSSOPVSA-N"
"CHEMBL1508";"ESCITALOPRAM";"CIPRALEX|ESCITALOPRAM|ESERTIA|ESITOL|Escitalopram|LU-26-054";"Small molecule";"4.0";"324.40";"27";"103";"3.81";"36.26";"3";"0";"0";"5";"N";"0.84";"None";"9.78";"3.76";"1.41";"2";"MOL";"0";"24";"3";"0";"0";"324.1638";"-0.47";"BASE";"C20H21FN2O";"CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21";"WSEQXVZVJXJVFP-FQEVSTJZSA-N"
"CHEMBL1910856";"PF-03635659";"PF-03635659|PF-3635659|PF03635659";"Small molecule";"2.0";"444.58";"14";"34";"4.49";"75.79";"4";"2";"0";"9";"N";"0.51";"9.48";"7.27";"5.12";"4.88";"3";"MOL";"0";"33";"5";"3";"0";"444.2413";"-0.05";"NEUTRAL";"C28H32N2O3";"CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(Oc2cccc(O)c2)C1";"WGOJWDWKHJHXSV-UHFFFAOYSA-N"
"CHEMBL4297324";"REMIMAZOLAM TOSYLATE";"REMIMAZOLAM TOSILATE|REMIMAZOLAM TOSYLATE";"Small molecule";"3.0";"611.52";"";"";"4.18";"69.37";"6";"0";"0";"4";"N";"0.57";"None";"5.61";"3.75";"3.75";"3";"MOL";"0";"28";"6";"0";"0";"438.0691";"-0.59";"NEUTRAL";"C28H27BrN4O5S";"COC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21.Cc1ccc(S(=O)(=O)O)cc1";"UNLWPYSYFQLJSV-LMOVPXPDSA-N"
"CHEMBL3707320";"ALECTINIB HYDROCHLORIDE";"ALECENSA|ALECTINIB HYDROCHLORIDE";"Small molecule";"4.0";"519.09";"";"";"4.77";"72.36";"5";"1";"0";"3";"N";"0.58";"12.18";"6.97";"4.89";"4.75";"3";"MOL";"0";"36";"6";"1";"0";"482.2682";"-0.21";"NEUTRAL";"C30H35ClN4O2";"CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O.Cl";"GYABBVHSRIHYJR-UHFFFAOYSA-N"
"CHEMBL10316";"IDAZOXAN";"DL-IDAZOXAN|IDAZOXAN|NSC-759867|RACEMIC IDAZOXAN|RX-781094";"Small molecule";"3.0";"204.23";"61";"236";"0.83";"42.85";"4";"1";"0";"1";"N";"0.74";"None";"8.62";"0.77";"-0.45";"1";"MOL";"0";"15";"4";"1";"0";"204.0899";"0.13";"BASE";"C11H12N2O2";"c1ccc2c(c1)OCC(C1=NCCN1)O2";"HPMRFMKYPGXPEP-UHFFFAOYSA-N"
"CHEMBL1770916";"NIROGACESTAT";"NIROGACESTAT|PF 03084014|PF 3084014|PF-03084014|PF-3084014";"Small molecule";"3.0";"489.66";"5";"13";"4.79";"70.98";"5";"3";"0";"10";"N";"0.45";"11.26";"10.39";"5.43";"1.55";"2";"MOL";"0";"35";"6";"3";"0";"489.3279";"-0.89";"BASE";"C27H41F2N5O";"CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CNCC(C)(C)C)cn1";"VFCRKLWBYMDAED-REWPJTCUSA-N"
"CHEMBL4594300";"FOSDENOPTERIN HYDROBROMIDE";"ALXN1101 HBr|FOSDENOPTERIN HYDROBROMIDE|NULIBRY";"Small molecule";"4.0";"480.17";"";"";"-2.52";"201.28";"11";"7";"2";"0";"N";"0.19";"1.80";"5.03";"-2.93";"-5.00";"1";"MOL";"0";"24";"13";"8";"2";"363.0580";"1.09";"ACID";"C10H19BrN5O10P";"Br.Nc1nc(=O)c2c([nH]1)N[C@@H]1O[C@@H]3COP(=O)(O)O[C@@H]3C(O)(O)[C@@H]1N2.O.O";"GGLKTKQOHMCQHF-UNHNTEMGSA-N"
"CHEMBL2103882";"TIVANTINIB";"ARQ 197|ARQ-197|TIVANTINIB|Tivantinib";"Small molecule";"3.0";"369.42";"286";"296";"3.59";"66.89";"3";"2";"0";"2";"N";"0.53";"9.72";"None";"3.27";"3.26";"4";"MOL";"0";"28";"5";"2";"0";"369.1477";"-0.12";"NEUTRAL";"C23H19N3O2";"O=C1NC(=O)[C@@H](c2cn3c4c(cccc24)CCC3)[C@@H]1c1c[nH]c2ccccc12";"UCEQXRCJXIVODC-PMACEKPBSA-N"
"CHEMBL1595";"DIHYDROCODEINE";".ALPHA.-HYDROCODOL|8,14-DIHYDRONEOPINE|CODHYDRINE|DEHACODIN|DH-CODEINE|DIHYDROCODEINE|Dihydrocodeine|IDS-ND-008(SECT.2)|NOVICONDIN|NSC-231319|RAPACODIN|REMEDACEN";"Small molecule";"4.0";"301.39";"26";"31";"1.73";"41.93";"4";"1";"0";"1";"N";"0.86";"None";"9.33";"1.55";"-0.38";"1";"MOL";"0";"22";"4";"1";"0";"301.1678";"1.97";"BASE";"C18H23NO3";"COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341";"RBOXVHNMENFORY-DNJOTXNNSA-N"
"CHEMBL4650360";"PULRODEMSTAT BESILATE";"CC 90011|CC-90011|CC90011|PULRODEMSTAT BENZENESULFONATE|PULRODEMSTAT BESILATE";"Small molecule";"2.0";"609.66";"10";"34";"3.20";"97.17";"7";"1";"0";"4";"N";"0.65";"None";"9.48";"2.14";"0.10";"3";"MOL";"0";"33";"7";"2";"0";"451.1820";"-1.22";"BASE";"C30H29F2N5O5S";"COc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)n(C)c2=O)cc1F.O=S(=O)(O)c1ccccc1";"AWZCBGWZNHQCIZ-UHFFFAOYSA-N"
"CHEMBL1689063";"AVIBACTAM";"AVIBACTAM|NXL-104|NXL-104 FREE ACID|NXL104";"Small molecule";"4.0";"265.25";"20";"161";"-1.53";"130.24";"5";"2";"0";"3";"N";"0.60";"-1.98";"None";"-3.61";"-4.14";"0";"MOL";"0";"17";"9";"3";"0";"265.0369";"-0.25";"ACID";"C7H11N3O6S";"NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O";"NDCUAPJVLWFHHB-UHNVWZDZSA-N"
"CHEMBL3707223";"SOFPIRONIUM BROMIDE";"BBI-4000|SOFPIRONIUM BROMIDE";"Small molecule";"3.0";"470.40";"";"";"2.39";"72.83";"5";"1";"0";"7";"N";"0.57";"11.53";"None";"-1.43";"-1.43";"1";"MOL";"0";"28";"6";"1";"0";"390.2275";"0.20";"NEUTRAL";"C22H32BrNO5";"CCOC(=O)C[N+]1(C)CC[C@@H](OC(=O)[C@](O)(c2ccccc2)C2CCCC2)C1.[Br-]";"FIAFMTCUJCWADZ-JOFREBOKSA-M"
"CHEMBL4297296";"KOS-1584";"(E)-9,10-DEHYDROEPOTHILONE D|(E)-9,10-DIDEHYDROEPOTHILONE D|9,10-TRANS-DEHYDROEPOTHILONE D|DEHYDELONE|KOS-1584|R-1645|R1645";"Small molecule";"2.0";"489.68";"";"";"5.04";"96.72";"7";"2";"1";"2";"N";"0.45";"None";"2.73";"4.73";"4.73";"1";"MOL";"0";"34";"6";"2";"1";"489.2549";"2.16";"NEUTRAL";"C27H39NO5S";"C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C1";"XAYAKDZVINDZGB-BMVMHAJPSA-N"
"CHEMBL455186";"TREOSULFAN";"Grafapex|Graftrevo|Kepcondi|L-THREITOL 1,4-DIMETHANESULFONATE|NSC-39069|Ovastat|THREOSULPHAN|TREOSULFAN|Trecondi|Trecondyv|Treograft";"Small molecule";"4.0";"278.30";"4";"8";"-2.34";"127.20";"8";"2";"0";"7";"N";"0.50";"12.99";"None";"-2.60";"-2.60";"0";"MOL";"0";"16";"8";"2";"0";"278.0130";"0.22";"NEUTRAL";"C6H14O8S2";"CS(=O)(=O)OC[C@H](O)[C@@H](O)COS(C)(=O)=O";"YCPOZVAOBBQLRI-WDSKDSINSA-N"
"CHEMBL3184791";"STREPTOMYCIN SULFATE";"AGRIMYCIN 17|AGRIMYCIN SULFATE|AMBISTRYN S|Agri-Strep|NSC-757316|STREPTOMYCIN (AS SULFATE)|STREPTOMYCIN SESQUISULFATE|STREPTOMYCIN SULFATE|STREPTOMYCIN SULFATE (2:3) (SALT)|STREPTOMYCIN SULPHATE|STREPTOMYCINI SULFAS|Streptorex|VETSTREP|Vetstrep";"Small molecule";"4.0";"1457.40";"11";"38";"-8.16";"336.43";"15";"12";"3";"9";"N";"0.07";"11.23";"10.07";"-7.06";"-11.79";"0";"MOL";"0";"40";"19";"16";"3";"581.2657";"1.77";"BASE";"C42H84N14O36S3";"CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O.CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O";"QTENRWWVYAAPBI-YCRXJPFRSA-N"
"CHEMBL3544986";"PERINDOPRIL ARGININE";"PERINDOPRIL ARGININE";"Small molecule";"4.0";"542.68";"";"";"1.94";"95.94";"5";"2";"0";"8";"N";"0.64";"3.79";"5.48";"0.63";"-0.85";"0";"MOL";"0";"26";"7";"2";"0";"368.2311";"0.08";"ACID";"C25H46N6O7";"CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC.N=C(N)NCCC[C@H](N)C(=O)O";"RYCSJJXKEWBUTI-YDYAIEMNSA-N"
"CHEMBL414157";"TONAPOFYLLINE";"BG-9928|BG9928|TONAPOFYLLINE|Tonapofylline";"Small molecule";"3.0";"416.52";"8";"14";"3.16";"109.98";"6";"2";"0";"8";"N";"0.69";"4.13";"None";"3.47";"0.29";"2";"MOL";"0";"30";"8";"2";"0";"416.2424";"-0.11";"ACID";"C22H32N4O4";"CCCn1c(=O)c2[nH]c(C34CCC(CCC(=O)O)(CC3)CC4)nc2n(CCC)c1=O";"ZWTVVWUOTJRXKM-UHFFFAOYSA-N"
"CHEMBL3989936";"VILAPRISAN";"BAY-1002670|BAY1002670|VILAPRISAN";"Small molecule";"3.0";"544.58";"";"";"5.92";"71.44";"4";"1";"2";"3";"N";"0.48";"11.81";"None";"4.46";"4.46";"1";"MOL";"0";"37";"4";"1";"2";"544.1707";"0.80";"NEUTRAL";"C27H29F5O4S";"C[C@]12C[C@H](c3ccc(S(C)(=O)=O)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F";"JUFWQQVHQFDUOD-ANRPBIDPSA-N"
"CHEMBL1201294";"DIPHENOXYLATE";"DIPHENOXYLATE|Diphenoxylate|IDS-ND-016";"Small molecule";"4.0";"452.60";"11";"15";"5.48";"53.33";"4";"0";"1";"8";"N";"0.42";"None";"8.50";"5.88";"4.76";"3";"MOL";"0";"34";"4";"0";"1";"452.2464";"-0.60";"NEUTRAL";"C30H32N2O2";"CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1";"HYPPXZBJBPSRLK-UHFFFAOYSA-N"
"CHEMBL4650463";"DEUTARSERINE";"C-21692|CTP-692|DEUTARSERINE";"Small molecule";"2.0";"106.10";"";"";"-1.61";"83.55";"3";"3";"0";"2";"N";"0.39";"2.03";"8.93";"-3.89";"-3.90";"0";"MOL";"0";"7";"4";"4";"0";"105.0426";"1.41";"ZWITTERION";"C3H7NO3";"[2H][C@@](N)(CO)C(=O)O";"MTCFGRXMJLQNBG-LIIDHCAMSA-N"
"CHEMBL1200585";"OXYMETHOLONE";"ANADROL-50|ANAPOLON|ANAPOLON 50|ANASTERON|Anadrol|CI-406|HMD|NSC-26,198|NSC-26198|OXIMETHOLONE|OXYMETHOLONE|OXYMETHOLONE CIII|PARDROYD";"Small molecule";"4.0";"332.48";"140";"651";"4.40";"57.53";"3";"2";"0";"0";"N";"0.51";"8.87";"None";"3.55";"3.54";"0";"MOL";"0";"24";"3";"2";"0";"332.2351";"1.97";"NEUTRAL";"C21H32O3";"C[C@]12C/C(=C/O)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O";"ICMWWNHDUZJFDW-DHODBPELSA-N"
"CHEMBL4297389";"HYZETIMIBE";"HS-25|HYBUTIMIBE|HYZETIMIBE";"Small molecule";"3.0";"421.44";"";"";"4.84";"60.77";"3";"2";"0";"6";"N";"0.56";"9.48";"None";"4.53";"4.53";"3";"MOL";"0";"31";"4";"2";"0";"421.1489";"0.14";"NEUTRAL";"C25H21F2NO3";"O=C1[C@H](C/C=C(\CO)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1";"HEHHPZYUXSFAPV-SMOXZEHUSA-N"
"CHEMBL1641";"HYDROCORTISONE PHOSPHORIC ACID";"Hydrocortisone phosphate";"Small molecule";"4.0";"442.45";"4";"4";"1.90";"141.36";"6";"4";"0";"4";"N";"0.48";"1.18";"None";"1.15";"-2.42";"0";"MOL";"0";"30";"8";"4";"0";"442.1757";"2.19";"ACID";"C21H31O8P";"C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COP(=O)(O)O";"BGSOJVFOEQLVMH-VWUMJDOOSA-N"
"CHEMBL1651534";"PF-04457845";"PF-04457845|PF-4457845";"Small molecule";"2.0";"455.44";"494";"1462";"5.39";"80.24";"5";"1";"1";"4";"N";"0.57";"10.98";"1.99";"3.87";"3.87";"3";"MOL";"0";"33";"7";"1";"1";"455.1569";"-1.83";"NEUTRAL";"C23H20F3N5O2";"O=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1";"BATCTBJIJJEPHM-UHFFFAOYSA-N"
"CHEMBL1474889";"CLOBUTINOL";"CLOBUTINOL|CLOBUTINOL HYDROCHLORIDE|IVERSAL|KAT 256 [AS HYDROCHLORIDE]|R05DB03";"Small molecule";"4.0";"255.79";"6";"10";"2.83";"23.47";"2";"1";"0";"5";"N";"0.87";"None";"9.41";"3.00";"0.99";"1";"MOL";"0";"17";"2";"1";"0";"255.1390";"-0.36";"BASE";"C14H22ClNO";"CC(CN(C)C)C(C)(O)Cc1ccc(Cl)cc1";"KVHHQGIIZCJATJ-UHFFFAOYSA-N"
"CHEMBL2107375";"TARIBAVIRIN HYDROCHLORIDE";"TARIBAVIRIN HCL|TARIBAVIRIN HYDROCHLORIDE|Viramidine";"Small molecule";"3.0";"279.68";"5";"18";"-2.83";"150.50";"8";"5";"0";"3";"N";"0.28";"12.42";"5.34";"-2.54";"-2.54";"1";"MOL";"0";"17";"9";"6";"1";"243.0968";"0.86";"NEUTRAL";"C8H14ClN5O4";"Cl.N=C(N)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1";"PIGYMBULXKLTCJ-UHSSARMYSA-N"
"CHEMBL3707347";"VERINURAD";"RDEA-3170|RDEA3170|VERINURAD";"Small molecule";"2.0";"348.43";"3";"11";"4.73";"73.98";"4";"1";"0";"4";"N";"0.69";"3.59";"4.80";"3.12";"0.86";"3";"MOL";"0";"25";"4";"1";"0";"348.0932";"-0.61";"ACID";"C20H16N2O2S";"CC(C)(Sc1ccncc1-c1ccc(C#N)c2ccccc12)C(=O)O";"YYBOLPLTQDKXPM-UHFFFAOYSA-N"
"CHEMBL2104973";"LEVOMEPROMAZINE HYDROCHLORIDE";"LEVOMEPROMAZINE HCL|LEVOMEPROMAZINE HYDROCHLORIDE|METHOTRIMEPRAZINE HYDROCHLORIDE|Nozinan";"Small molecule";"4.0";"364.94";"";"";"4.50";"15.71";"4";"0";"0";"5";"N";"0.80";"None";"9.42";"4.25";"2.24";"2";"MOL";"0";"23";"3";"0";"0";"328.1609";"-1.00";"BASE";"C19H25ClN2OS";"COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2.Cl";"ODLGFPIWRAEFAN-PFEQFJNWSA-N"
"CHEMBL290194";"ALIZAPRIDE";"ALIZAPRIDE|Litican|Plitican|Superan|Vergentan";"Small molecule";"3.0";"315.38";"7";"24";"1.35";"83.14";"5";"2";"0";"6";"N";"0.79";"8.41";"7.69";"1.04";"0.82";"2";"MOL";"0";"23";"7";"2";"0";"315.1695";"-1.34";"NEUTRAL";"C16H21N5O2";"C=CCN1CCCC1CNC(=O)c1cc2nn[nH]c2cc1OC";"KSEYRUGYKHXGFW-UHFFFAOYSA-N"
"CHEMBL519504";"ALEGLITAZAR";"ALEGLITAZAR|Aleglitazar|R-1439|R1439|RO-0728804|RO0728804|Ro-0728804";"Small molecule";"3.0";"437.52";"8";"25";"5.13";"81.79";"6";"1";"1";"9";"N";"0.39";"4.30";"0.93";"4.76";"1.79";"4";"MOL";"0";"31";"6";"1";"1";"437.1297";"-0.83";"ACID";"C24H23NO5S";"CO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O";"DAYKLWSKQJBGCS-NRFANRHFSA-N"
"CHEMBL2104964";"TEBANICLINE TOSYLATE";"A-165594|A-166594.47|A-16659447|ABT-165594|ABT-594|EBANICLINE TOSYLATE|TEBANICLINE TOSILATE|TEBANICLINE TOSYLATE";"Small molecule";"2.0";"370.86";"";"";"1.48";"34.15";"3";"1";"0";"3";"Y";"0.75";"None";"9.78";"1.01";"-1.32";"1";"MOL";"0";"13";"3";"1";"0";"198.0560";"-0.57";"BASE";"C16H19ClN2O4S";"Cc1ccc(S(=O)(=O)O)cc1.Clc1ccc(OC[C@H]2CCN2)cn1";"JCPWIGCGJUGLJQ-OGFXRTJISA-N"
"CHEMBL4081588";"ZED-1227";"ZED-1227|ZED1227";"Small molecule";"2.0";"528.61";"2";"5";"1.38";"153.42";"9";"3";"1";"14";"N";"0.25";"12.57";"4.92";"0.46";"0.46";"2";"MOL";"0";"38";"12";"3";"2";"528.2696";"-0.62";"NEUTRAL";"C26H36N6O6";"CCC(CC)CNC(=O)Cn1cccc(NC(=O)[C@H](CC/C=C/C(=O)OC)NC(=O)c2cncn2C)c1=O";"VHGWUSABWIEXKQ-BEBFYNPSSA-N"
"CHEMBL4650352";"THK-5351";"J3.349.111E|THK-5351";"Small molecule";"2.0";"327.36";"1";"2";"3.05";"67.27";"5";"2";"0";"6";"N";"0.73";"13.35";"5.78";"2.43";"2.42";"3";"MOL";"0";"24";"5";"2";"0";"327.1383";"-1.00";"NEUTRAL";"C18H18FN3O2";"CNc1ccc(-c2ccc3cc(OC[C@H](O)CF)ccc3n2)cn1";"DLVXFZWSPCOWSN-CQSZACIVSA-N"
"CHEMBL2397415";"ZAVEGEPANT";"BHV-3500|BMS-742413|BMS-742413-01|VAZEGEPANT|ZAVEGEPANT";"Small molecule";"3.0";"638.82";"19";"50";"3.45";"120.67";"6";"3";"1";"6";"N";"0.30";"12.38";"8.78";"2.14";"0.71";"4";"MOL";"0";"47";"11";"3";"2";"638.3693";"-1.11";"BASE";"C36H46N8O3";"Cc1cc(C[C@@H](NC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)C(=O)N2CCN(C3CCN(C)CC3)CC2)cc2cn[nH]c12";"JJVAPHYEOZSKJZ-JGCGQSQUSA-N"
"CHEMBL93747";"NETOGLITAZONE";"MCC 555|MCC-555|NETOGLITAZONE|Netoglitazone|PGX-510|RWJ-241947|netoglitazone";"Small molecule";"2.0";"381.43";"3";"5";"4.45";"55.40";"4";"1";"0";"5";"N";"0.71";"6.61";"None";"4.65";"3.82";"3";"MOL";"0";"27";"4";"1";"0";"381.0835";"-0.71";"NEUTRAL";"C21H16FNO3S";"O=C1NC(=O)C(Cc2ccc3cc(OCc4ccccc4F)ccc3c2)S1";"PKWDZWYVIHVNKS-UHFFFAOYSA-N"
"CHEMBL4074884";"MITOQUINONE MESYLATE";"MITOQ|MITOQUINONE MESYLATE|MITOQUINONE METHANESULFONATE";"Small molecule";"2.0";"678.83";"2";"3";"7.46";"52.60";"4";"0";"2";"16";"N";"0.10";"None";"None";"8.71";"8.71";"3";"MOL";"0";"42";"4";"0";"2";"583.2972";"0.71";"None";"C38H47O7PS";"COC1=C(OC)C(=O)C(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=C(C)C1=O.CS(=O)(=O)[O-]";"GVZFUVXPTPGOQT-UHFFFAOYSA-M"
"CHEMBL4297590";"DARIDOREXANT";"ACT-541468|DARIDOREXANT|NEMOREXANT";"Small molecule";"4.0";"450.93";"3";"3";"4.27";"88.93";"6";"1";"0";"4";"N";"0.50";"11.80";"5.06";"3.04";"3.04";"4";"MOL";"0";"32";"8";"1";"0";"450.1571";"-0.86";"NEUTRAL";"C23H23ClN6O2";"COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1";"NBGABHGMJVIVBW-QHCPKHFHSA-N"
"CHEMBL4297510";"EMERAMIDE";"EMERAMIDE";"Small molecule";"2.0";"284.41";"";"";"1.01";"58.20";"4";"4";"0";"6";"N";"0.59";"9.77";"None";"0.93";"0.93";"1";"MOL";"0";"18";"4";"2";"0";"284.0653";"-0.77";"NEUTRAL";"C12H16N2O2S2";"O=C(NCCS)c1cccc(C(=O)NCCS)c1";"JUTBAVRYDAKVGQ-UHFFFAOYSA-N"
"CHEMBL2397450";"YM-543";"";"Small molecule";"2.0";"396.44";"5";"15";"1.60";"110.38";"6";"5";"0";"4";"N";"0.46";"9.19";"None";"1.99";"1.99";"1";"MOL";"0";"29";"6";"5";"0";"396.1573";"1.30";"NEUTRAL";"C23H24O6";"OC[C@H]1O[C@@H](c2cc(Cc3cc4cccccc-4c3)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O";"AGJJCLBOHJQGFA-ZQGJOIPISA-N"
"CHEMBL4297206";"SILVER DIAMMINE FLUORIDE";"DIAMMINE SILVER FLUORIDE|SILVER DIAMINE FLUORIDE|SILVER DIAMMINE FLUORIDE";"Small molecule";"3.0";"160.93";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"125.9035";"None";"None";"H6AgFN2";"F[Ag].N.N";"FJKGRAZQBBWYLG-UHFFFAOYSA-M"
"CHEMBL4297583";"TEGOPRAZAN";"LXI-15028|TEGOPRAZAN";"Small molecule";"3.0";"387.39";"1";"17";"3.75";"67.45";"4";"1";"0";"3";"N";"0.74";"11.37";"6.07";"2.32";"2.30";"3";"MOL";"0";"28";"6";"1";"0";"387.1394";"-0.91";"NEUTRAL";"C20H19F2N3O3";"Cc1nc2cc(C(=O)N(C)C)cc(O[C@H]3CCOc4cc(F)cc(F)c43)c2[nH]1";"CLIQCDHNPDMGSL-HNNXBMFYSA-N"
"CHEMBL4297609";"OLOROFIM";"F-901318|F901318|OLOROFIM";"Small molecule";"3.0";"498.56";"11";"12";"4.08";"83.36";"7";"1";"0";"6";"N";"0.32";"12.29";"2.66";"4.74";"4.74";"4";"MOL";"0";"37";"8";"1";"0";"498.2180";"-1.49";"NEUTRAL";"C28H27FN6O2";"Cc1cc(-c2ccccc2)c(C(=O)C(=O)Nc2ccc(N3CCN(c4ncc(F)cn4)CC3)cc2)n1C";"SUFPWYYDCOKDLL-UHFFFAOYSA-N"
"CHEMBL362558";"LY-2090314";"LY 2090314|LY-2090314|LY2090314";"Small molecule";"2.0";"512.55";"110";"1325";"3.42";"91.95";"6";"1";"1";"2";"N";"0.42";"9.82";"5.27";"1.83";"1.83";"4";"MOL";"0";"38";"9";"1";"1";"512.1972";"-1.17";"NEUTRAL";"C28H25FN6O3";"O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2";"HRJWTAWVFDCTGO-UHFFFAOYSA-N"
"CHEMBL3301611";"AMIFAMPRIDINE PHOSPHATE";"3,4-DAPP|AMIFAMPRIDINE PHOSPHATE|DAPP|Firdapse|ZENAS";"Small molecule";"4.0";"207.13";"";"";"0.25";"64.93";"3";"2";"0";"0";"N";"0.50";"None";"9.25";"-0.90";"-1.84";"1";"MOL";"0";"8";"3";"4";"0";"109.0640";"-0.66";"BASE";"C5H10N3O4P";"Nc1ccncc1N.O=P(O)(O)O";"KAICRBBQCRKMPO-UHFFFAOYSA-N"
"CHEMBL2107386";"VORAPAXAR SULFATE";"SCH 530348|SCH-530348|VORAPAXAR SULFATE|ZONTIVITY";"Small molecule";"4.0";"590.67";"";"";"5.63";"77.52";"5";"1";"1";"5";"N";"0.55";"None";"4.32";"5.04";"5.04";"2";"MOL";"0";"36";"6";"1";"1";"492.2424";"-0.08";"NEUTRAL";"C29H35FN2O8S";"CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1.O=S(=O)(O)O";"NQRYCIGCIAWEIC-CKLVGUEFSA-N"
"CHEMBL450";"METHARBITAL";"ENDIEMAL|Gemonil|METHARBITAL|METHARBITAL CIII|METHARBITONE|Metharbital|NSC-27156";"Small molecule";"4.0";"198.22";"9";"18";"0.50";"66.48";"3";"1";"0";"2";"N";"0.66";"7.75";"None";"0.94";"0.78";"0";"MOL";"0";"14";"5";"1";"0";"198.1004";"-0.13";"NEUTRAL";"C9H14N2O3";"CCC1(CC)C(=O)NC(=O)N(C)C1=O";"FWJKNZONDWOGMI-UHFFFAOYSA-N"
"CHEMBL4227736";"TOLUDESVENLAFAXINE";"LPM-570065 FREE BASE|LPM570065 FREE BASE|LY-03005|LY03005|ODVP2|TOLUDESVENLAFAXINE";"Small molecule";"3.0";"381.52";"3";"6";"4.55";"49.77";"4";"1";"0";"6";"N";"0.59";"None";"8.87";"5.07";"3.59";"2";"MOL";"0";"28";"4";"1";"0";"381.2304";"-0.16";"BASE";"C24H31NO3";"Cc1ccc(C(=O)Oc2ccc(C(CN(C)C)C3(O)CCCCC3)cc2)cc1";"QKYBZJLEMOZFFU-UHFFFAOYSA-N"
"CHEMBL4072833";"EVOBRUTINIB";"EVOBRUTINIB|Evobrutinib|M-2951|MSC-2364447C|MSC2364447C";"Small molecule";"3.0";"429.52";"21";"93";"4.35";"93.37";"6";"2";"0";"7";"N";"0.54";"None";"7.16";"3.50";"3.31";"3";"MOL";"0";"32";"7";"3";"0";"429.2165";"-0.50";"NEUTRAL";"C25H27N5O2";"C=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1";"QUIWHXQETADMGN-UHFFFAOYSA-N"
"CHEMBL1201329";"TRIMETHAPHAN";"TRIMETAPHAN|TRIMETHAPHAN|TRIMETHAPHAN CATION|TRIMETHAPHAN ION";"Small molecule";"4.0";"365.52";"3";"8";"3.66";"23.55";"1";"0";"0";"4";"N";"0.60";"None";"None";"2.32";"2.32";"2";"MOL";"0";"26";"3";"0";"0";"365.1682";"-0.17";"NEUTRAL";"C22H25N2OS+";"O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1";"CHQOEHPMXSHGCL-UHFFFAOYSA-N"
"CHEMBL3701238";"FUTIBATINIB";"FGFR-IN-1|FUTIBATINIB|Lytgobi|TAS 120|TAS-120";"Small molecule";"4.0";"418.46";"13";"26";"1.78";"108.39";"8";"1";"0";"4";"N";"0.51";"None";"2.58";"1.77";"1.77";"3";"MOL";"0";"31";"9";"2";"0";"418.1753";"-0.80";"NEUTRAL";"C22H22N6O3";"C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1";"KEIPNCCJPRMIAX-HNNXBMFYSA-N"
"CHEMBL1738758";"ONVANSERTIB";"NMS-1286937|NMS-P937|ONVANSERTIB|PCM-075";"Small molecule";"2.0";"532.53";"83";"1146";"1.92";"134.66";"10";"3";"1";"7";"N";"0.42";"12.65";"7.81";"3.05";"2.49";"3";"MOL";"0";"38";"11";"4";"2";"532.2158";"-1.38";"NEUTRAL";"C24H27F3N8O3";"CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCO)CC4)c2)CC1";"QHLVBNKYJGBCQJ-UHFFFAOYSA-N"
"CHEMBL2110725";"VINFLUNINE";"VINFLUNINE";"Small molecule";"4.0";"816.94";"3";"6";"5.08";"133.87";"11";"2";"3";"7";"N";"0.19";"10.87";"8.66";"4.65";"2.85";"3";"MOL";"0";"59";"12";"2";"3";"816.3910";"1.47";"BASE";"C45H54F2N4O8";"CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[C@@H](C(C)(F)F)CN(Cc8c6[nH]c6ccccc86)C7)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32";"NMDYYWFGPIMTKO-KLCPSUAYSA-N"
"CHEMBL4583691";"LXH254";"LXH 254|LXH-254|LXH254|NAPORAFENIB|PAN-RAF INHIBITOR LXH254";"Small molecule";"2.0";"502.49";"14";"79";"3.93";"96.81";"7";"2";"1";"7";"N";"0.51";"None";"4.31";"4.28";"4.28";"3";"MOL";"0";"36";"8";"2";"1";"502.1828";"-1.57";"NEUTRAL";"C25H25F3N4O4";"Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(OCCO)nc(N2CCOCC2)c1";"UEPXBTCUIIGYCY-UHFFFAOYSA-N"
"CHEMBL4297210";"REPROXALAP";"ADX-102|ALD-102|NS2|REPROXALAP";"Small molecule";"3.0";"236.70";"";"";"2.70";"59.14";"3";"2";"0";"1";"Y";"0.80";"13.91";"3.32";"2.22";"2.22";"2";"MOL";"0";"16";"3";"3";"0";"236.0716";"-0.81";"NEUTRAL";"C12H13ClN2O";"CC(C)(O)c1nc2ccc(Cl)cc2cc1N";"GUHFUVLKYSQIOQ-UHFFFAOYSA-N"
"CHEMBL449";"BUTABARBITAL";"BUTABARBITAL|BUTABARBITAL CIII|BUTATAB|Butabarbital|MEDARSED|NILOX|SEC-BUTOBARBITONE|SECBUTABARBITAL|SECBUTOBARBITONE|UNICELLES";"Small molecule";"4.0";"212.25";"5";"11";"0.79";"75.27";"3";"2";"0";"3";"N";"0.68";"7.48";"None";"1.45";"1.19";"0";"MOL";"0";"15";"5";"2";"0";"212.1161";"0.32";"NEUTRAL";"C10H16N2O3";"CCC(C)C1(CC)C(=O)NC(=O)NC1=O";"ZRIHAIZYIMGOAB-UHFFFAOYSA-N"
"CHEMBL4594395";"POTASSIUM OXYBATE";"OXYBATE POTASSIUM|POTASSIUM OXYBATE";"Small molecule";"4.0";"142.19";"";"";"-0.16";"57.53";"2";"2";"0";"3";"Y";"0.52";"4.44";"None";"-0.51";"-3.37";"0";"MOL";"0";"7";"3";"2";"0";"104.0473";"1.11";"ACID";"C4H7KO3";"O=C([O-])CCCO.[K+]";"TXSIWDVUJVMMKM-UHFFFAOYSA-M"
"CHEMBL4297452";"YM-543";"ASP-543|YM 543|YM-543|YM543";"Small molecule";"2.0";"499.60";"";"";"1.60";"110.38";"6";"5";"0";"4";"N";"0.46";"9.19";"None";"1.99";"1.99";"1";"MOL";"0";"29";"6";"5";"0";"396.1573";"1.30";"NEUTRAL";"C28H37NO7";"C[N+](C)(C)CCO.[O-]c1ccc(Cc2cc3cccccc-3c2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O";"UKOOBSDARBTSHN-NGOMLPPMSA-M"
"CHEMBL1201064";"FLUOROMETHOLONE ACETATE";"FLUOROMETHOLONE 17-ACETATE|FLUOROMETHOLONE ACETATE|Flarex|NSC-47438|U-17,323|U-17323";"Small molecule";"4.0";"418.51";"56";"58";"3.49";"80.67";"5";"1";"0";"2";"N";"0.69";"13.64";"None";"2.86";"2.86";"0";"MOL";"0";"30";"5";"1";"0";"418.2156";"2.05";"NEUTRAL";"C24H31FO5";"CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C";"YRFXGQHBPBMFHW-SBTZIJSASA-N"
"CHEMBL4297639";"LORECIVIVINT";"ADAVIVINT|LORECIVIVINT|SM-04690|SM04690";"Small molecule";"3.0";"505.56";"17";"54";"6.35";"112.24";"5";"3";"2";"6";"N";"0.24";"8.67";"6.15";"4.66";"4.64";"6";"MOL";"0";"38";"8";"3";"2";"505.2026";"-1.23";"NEUTRAL";"C29H24FN7O";"CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5cncc(-c6cccc(F)c6)c5[nH]4)c3c2)c1";"AQDWDWAYVBQMAM-UHFFFAOYSA-N"
"CHEMBL4069597";"PRITELIVIR";"AIC-316|AIC316|PRITELIVIR";"Small molecule";"3.0";"402.50";"23";"73";"2.37";"106.25";"6";"1";"0";"5";"N";"0.71";"8.58";"4.42";"1.97";"1.95";"3";"MOL";"0";"27";"7";"2";"0";"402.0820";"-1.64";"NEUTRAL";"C18H18N4O3S2";"Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O";"IVZKZONQVYTCKC-UHFFFAOYSA-N"
"CHEMBL2107606";"DIPIPANONE HYDROCHLORIDE";"378C48|DICONAL|DIPIPANONE HCL|DIPIPANONE HYDROCHLORIDE|FENPIDON|HOECHST 10805|HOECHST-10805|PIPADONE";"Small molecule";"4.0";"385.98";"";"";"5.22";"20.31";"2";"0";"1";"7";"N";"0.68";"None";"9.30";"5.86";"3.97";"2";"MOL";"0";"26";"2";"0";"1";"349.2406";"-0.42";"BASE";"C24H32ClNO";"CCC(=O)C(CC(C)N1CCCCC1)(c1ccccc1)c1ccccc1.Cl";"DTXPDSQEMZRBBG-UHFFFAOYSA-N"
"CHEMBL1194325";"ACLIDINIUM";"ACLIDINIUM|ACLIDINIUM CATION|ACLIDINIUM ION";"Small molecule";"4.0";"484.66";"6";"10";"4.67";"55.76";"6";"1";"0";"9";"N";"0.27";"10.35";"None";"0.45";"0.46";"3";"MOL";"0";"33";"5";"1";"0";"484.1611";"-0.04";"NEUTRAL";"C26H30NO4S2+";"O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1";"ASMXXROZKSBQIH-VITNCHFBSA-N"
"CHEMBL4650936";"MIRAMISTIN ION";"BKH-14";"Small molecule";"2.0";"403.68";"";"";"6.47";"29.10";"1";"1";"1";"18";"N";"0.22";"None";"None";"2.42";"2.42";"1";"MOL";"0";"29";"3";"1";"1";"403.3683";"-0.13";"NEUTRAL";"C26H47N2O+";"CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)Cc1ccccc1";"YEAYHNRJRKXWNV-UHFFFAOYSA-O"
"CHEMBL4297212";"SOLRIAMFETOL HYDROCHLORIDE";"JZP-110 hydrochloride|SOLRIAMFETOL|SOLRIAMFETOL HYDROCHLORIDE|SUNOSI";"Small molecule";"4.0";"230.69";"";"";"0.65";"78.34";"3";"2";"0";"4";"N";"0.74";"None";"9.08";"0.86";"-0.80";"1";"MOL";"0";"14";"4";"4";"0";"194.1055";"0.25";"BASE";"C10H15ClN2O2";"Cl.NC(=O)OC[C@H](N)Cc1ccccc1";"KAOVAAHCFNYXNJ-SBSPUUFOSA-N"
"CHEMBL2104962";"DENAGLIPTIN TOSYLATE";"DENAGLIPTIN TOSILATE|DENAGLIPTIN TOSYLATE|GW-823093C|GW823093C";"Small molecule";"2.0";"545.58";"";"";"2.89";"70.12";"3";"1";"0";"4";"N";"0.90";"None";"7.97";"2.40";"1.73";"2";"MOL";"0";"27";"4";"2";"0";"373.1402";"-0.40";"NEUTRAL";"C27H26F3N3O4S";"Cc1ccc(S(=O)(=O)O)cc1.N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)C(c1ccc(F)cc1)c1ccc(F)cc1";"MSCWUTTUQLYJFT-QMBKNIKNSA-N"
"CHEMBL502182";"ELAGOLIX SODIUM";"ELAGOLIX SODIUM|ELAGOLIX SODIUM SALT|NBI-56418 NA|NBI-56418-NA|ORILISSA|ORLISSA";"Small molecule";"4.0";"653.58";"38";"146";"5.54";"102.56";"7";"2";"2";"12";"N";"0.16";"3.86";"9.04";"3.14";"3.14";"4";"MOL";"0";"45";"8";"2";"2";"631.2106";"-0.80";"ZWITTERION";"C32H29F5N3NaO5";"COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)[O-])c3ccccc3)c2=O)c1F.[Na+]";"DQYGXRQUFSRDCH-UQIIZPHYSA-M"
"CHEMBL2105980";"CHLORPHENOXAMINE HYDROCHLORIDE";"CHLORPHENOXAMINE HCL|CHLORPHENOXAMINE HYDROCHLORIDE|CLOREVAN|Phenoxene|SYSTRAL";"Small molecule";"4.0";"340.29";"";"";"4.18";"12.47";"2";"0";"0";"6";"N";"0.79";"None";"8.87";"4.40";"2.92";"2";"MOL";"0";"21";"2";"0";"0";"303.1390";"-0.71";"BASE";"C18H23Cl2NO";"CN(C)CCOC(C)(c1ccccc1)c1ccc(Cl)cc1.Cl";"PAQUKACYLLABHB-UHFFFAOYSA-N"
"CHEMBL2103868";"CABOZANTINIB S-MALATE";"BMS-907351|CABOMETYX|CABOZANTINIB MALATE|CABOZANTINIB S-MALATE|COMETRIQ|XL-184|XL184";"Small molecule";"4.0";"635.60";"9";"15";"5.54";"98.78";"6";"2";"2";"8";"N";"0.31";"13.46";"5.90";"4.66";"4.65";"4";"MOL";"0";"37";"8";"2";"2";"501.1700";"-0.76";"NEUTRAL";"C32H30FN3O10";"COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC.O=C(O)C[C@H](O)C(=O)O";"HFCFMRYTXDINDK-WNQIDUERSA-N"
"CHEMBL1086863";"FLUDEOXYGLUCOSE";"FLUDEOXYGLUCOSE";"Small molecule";"4.0";"182.15";"";"";"-2.24";"90.15";"5";"4";"0";"1";"N";"0.37";"11.02";"None";"-2.04";"-2.04";"0";"MOL";"0";"12";"5";"4";"0";"182.0591";"1.83";"NEUTRAL";"C6H11FO5";"OC[C@H]1O[C@H](O)[C@H](F)[C@@H](O)[C@@H]1O";"ZCXUVYAZINUVJD-UKFBFLRUSA-N"
"CHEMBL1200947";"METIPRANOLOL HYDROCHLORIDE";"BETAMANN|METIPRANOLOL|METIPRANOLOL HCL|METIPRANOLOL HYDROCHLORIDE|OPTIPRANOLOL";"Small molecule";"4.0";"345.87";"";"";"2.27";"67.79";"5";"2";"0";"7";"N";"0.60";"None";"9.67";"2.74";"0.52";"1";"MOL";"0";"22";"5";"2";"0";"309.1940";"0.01";"BASE";"C17H28ClNO4";"CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C.Cl";"BLWNYSZZZWQCKO-UHFFFAOYSA-N"
"CHEMBL447664";"VIPADENANT";"BIIB-014|BIIB014|CEB-4520|V-2006|V2006|VER-11135|VER-A-00-11|VER-A-00049|VER-A00-11|VER-A00049|VER-ADO-49|VIPADENANT|Vipadenant";"Small molecule";"2.0";"321.34";"39";"137";"2.00";"121.67";"8";"2";"0";"3";"N";"0.55";"None";"4.13";"2.22";"2.22";"4";"MOL";"0";"24";"8";"4";"0";"321.1338";"-1.96";"NEUTRAL";"C16H15N7O";"Cc1cc(Cn2nnc3c(-c4ccco4)nc(N)nc32)ccc1N";"HQSBCDPYXDGTCL-UHFFFAOYSA-N"
"CHEMBL4650340";"TRAZPIROBEN";"TAK-906|TAK906|TRAZPIROBEN";"Small molecule";"2.0";"517.67";"";"";"4.82";"81.16";"5";"1";"1";"9";"N";"0.48";"4.05";"8.23";"1.72";"1.67";"2";"MOL";"0";"38";"7";"1";"1";"517.2941";"-0.54";"ACID";"C31H39N3O4";"O=C(O)c1cccc(CN2CN(C3CCCCC3)C3(CCN(CCCC(=O)c4ccccc4)CC3)C2=O)c1";"BDXJYAAYLZTLEK-UHFFFAOYSA-N"
"CHEMBL3989529";"ETHANOLAMINE OLEATE";"ETHANOLAMINE OLEATE|Ethamolin|NSC-760382";"Small molecule";"4.0";"343.55";"2";"4";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"343.3086";"None";"None";"C20H41NO3";"CCCCCCCC/C=C\CCCCCCCC(=O)O.NCCO";"KGWDUNBJIMUFAP-KVVVOXFISA-N"
"CHEMBL3545097";"SAPANISERTIB";"CB-228|INK-128|INK128|MLN-0128|MLN0128|SAPANISERTIB|TAK-228";"Small molecule";"2.0";"309.33";"33";"89";"2.38";"121.67";"8";"2";"0";"2";"N";"0.58";"13.86";"3.75";"1.64";"1.64";"4";"MOL";"0";"23";"8";"4";"0";"309.1338";"-0.99";"NEUTRAL";"C15H15N7O";"CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21";"GYLDXIAOMVERTK-UHFFFAOYSA-N"
"CHEMBL96172";"EPOTHILONE D";"(-)-DESOXYEPOTHILONE B|12,13-DESOXYEPOTHILONE B|12,13-DESOXYEPOTHILONE B, CIS|DESOXYEPOTHILONE B|EPOTHILONE D|KOS-862|NSC-703147|R-1492|R1492";"Small molecule";"2.0";"491.69";"68";"88";"5.27";"96.72";"7";"2";"1";"2";"N";"0.43";"None";"2.73";"5.10";"5.10";"1";"MOL";"0";"34";"6";"2";"1";"491.2705";"2.04";"NEUTRAL";"C27H41NO5S";"C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1";"XOZIUKBZLSUILX-GIQCAXHBSA-N"
"CHEMBL113";"CAFFEINE";"ANHYDROUS CAFFEINE|CAFFEINE|CAFFEINE ANHYDROUS|CAFFEINE MELTING POINT STANDARD|CAFFEINUM|COFFEINE|COFFEINUM|Cafcit|Caffeine|DURVITAN|FEMA NO. 2224|GUARANINE|METHYLTHEOBROMINE|NODOZ|NSC-5036|NoDoz Caplets and Chewable Tablets|PRO-PLUS|SYNALGOS|THEINE|VIVARIN|YEAST-VITE|ZANTHINE";"Small molecule";"4.0";"194.19";"211";"2858";"-1.03";"61.82";"6";"0";"0";"0";"N";"0.54";"None";"None";"-0.55";"-0.55";"2";"MOL";"0";"14";"6";"0";"0";"194.0804";"-1.09";"NEUTRAL";"C8H10N4O2";"Cn1c(=O)c2c(ncn2C)n(C)c1=O";"RYYVLZVUVIJVGH-UHFFFAOYSA-N"
"CHEMBL16498";"SJG-136";"BN-2629|NSC-694501|SG-2000|SJG 136|SJG-136|SP-2001|UP-2001";"Small molecule";"2.0";"556.62";"68";"93";"4.52";"102.26";"8";"0";"1";"8";"N";"0.35";"None";"4.40";"2.24";"2.24";"2";"MOL";"0";"41";"10";"0";"1";"556.2322";"0.36";"NEUTRAL";"C31H32N4O6";"C=C1C[C@H]2C=Nc3cc(OCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C=N5)c(OC)cc3C(=O)N2C1";"RWZVMMQNDHPRQD-SFTDATJTSA-N"
"CHEMBL1779710";"EVOGLIPTIN";"DA-1229|DA1229|EVOGLIPTIN";"Small molecule";"3.0";"401.43";"11";"20";"1.51";"84.66";"4";"2";"0";"6";"N";"0.71";"13.69";"8.78";"1.17";"-0.22";"1";"MOL";"0";"28";"6";"3";"0";"401.1926";"-0.77";"BASE";"C19H26F3N3O3";"CC(C)(C)OC[C@@H]1C(=O)NCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F";"LCDDAGSJHKEABN-MLGOLLRUSA-N"
"CHEMBL4297216";"FEDRATINIB HYDROCHLORIDE";"FEDRATINIB HYDROCHLORIDE|INREBIC|SAR302503A";"Small molecule";"4.0";"615.63";"";"";"4.82";"108.48";"8";"3";"1";"10";"N";"0.35";"10.21";"9.00";"4.64";"3.23";"3";"MOL";"0";"37";"9";"3";"1";"524.2570";"-1.71";"BASE";"C27H40Cl2N6O4S";"Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cl.Cl.O";"QAFZLTVOFJHYDF-UHFFFAOYSA-N"
"CHEMBL20";"ACETAZOLAMIDE";"ACETAMOX|ACETAZOLAMIDE|ACETAZOLAMIDUM|ATENEZO|Acetazolamide|DEFILTRAN|DIAMOX SR|DIDOC|DIURIWAS|DONMOX|Diamox|EDEMOX|EYTAZOX|GLAUPAX|L 579486|NEPHRAMIDE|NSC-145177|PHONURIT";"Small molecule";"4.0";"222.25";"245";"5646";"-0.86";"115.04";"6";"2";"0";"2";"N";"0.63";"6.55";"None";"-1.04";"-2.08";"1";"MOL";"0";"13";"7";"3";"0";"221.9881";"-2.49";"NEUTRAL";"C4H6N4O3S2";"CC(=O)Nc1nnc(S(N)(=O)=O)s1";"BZKPWHYZMXOIDC-UHFFFAOYSA-N"
"CHEMBL3545123";"PIBRENTASVIR";"A-1325912.0|ABT-530|PIBRENTASVIR";"Small molecule";"4.0";"1113.20";"9";"82";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1112.4907";"None";"None";"C57H65F5N10O8";"COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc([C@H]3CC[C@H](c4cc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]c5cc4F)N3c3cc(F)c(N4CCC(c5ccc(F)cc5)CC4)c(F)c3)c(F)cc2[nH]1)[C@@H](C)OC";"VJYSBPDEJWLKKJ-NLIMODCCSA-N"
"CHEMBL4594252";"ALUMINIUM OXIDE";"ALUM OX|ALUMINA|ALUMINIUM LAKE|ALUMINIUM OXIDE|ALUMINUM LAKE|ALUMINUM OXIDE|ALUMINUM OXIDE, ACTIVATED|ALUMINUM OXIDE, ANHYDROUS|BRASIVOL 1|BRASIVOL 2|BRASIVOL 3";"Small molecule";"4.0";"101.96";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"101.9478";"None";"None";"Al2O3";"O=[Al]O[Al]=O";"TWNQGVIAIRXVLR-UHFFFAOYSA-N"
"CHEMBL1201300";"IOTHALAMIC ACID";"IOTALAMIC ACID|IOTHALAMATE|IOTHALAMIC ACID|MI-216|NSC-759891";"Small molecule";"4.0";"613.91";"8";"29";"2.52";"95.50";"3";"3";"1";"3";"N";"0.46";"2.13";"None";"2.73";"-0.79";"1";"MOL";"0";"20";"6";"3";"1";"613.7697";"-0.39";"ACID";"C11H9I3N2O4";"CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I";"UXIGWFXRQKWHHA-UHFFFAOYSA-N"
"CHEMBL285802";"ZOTEPINE";"NIPOLEPT|SETOUS|ZOLEPTIL 100|ZOLEPTIL 25|ZOLEPTIL 50|ZOTEPIN|ZOTEPINE";"Small molecule";"4.0";"331.87";"18";"64";"4.88";"12.47";"3";"0";"0";"4";"N";"0.79";"None";"8.92";"4.51";"2.98";"2";"MOL";"0";"22";"2";"0";"0";"331.0798";"-0.77";"BASE";"C18H18ClNOS";"CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21";"HDOZVRUNCMBHFH-UHFFFAOYSA-N"
"CHEMBL2105395";"OSPEMIFENE";"(DEAMINOHYDROXY) TOREMIFENE|FC-1271|FC-1271A|OSPEMIFENE|OSPHENA|SENSHIO|TORE III";"Small molecule";"4.0";"378.90";"8";"20";"5.65";"29.46";"2";"1";"1";"8";"N";"0.41";"None";"None";"5.56";"5.56";"3";"MOL";"0";"27";"2";"1";"1";"378.1387";"-0.08";"NEUTRAL";"C24H23ClO2";"OCCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1";"LUMKNAVTFCDUIE-VHXPQNKSSA-N"
"CHEMBL12318";"CLODRONIC ACID";"CLODRONATE|CLODRONIC ACID";"Small molecule";"3.0";"244.89";"21";"100";"0.43";"115.06";"2";"4";"0";"2";"N";"0.41";"0.62";"None";"-0.07";"-5.04";"0";"MOL";"0";"11";"6";"4";"0";"243.8860";"0.15";"ACID";"CH4Cl2O6P2";"O=P(O)(O)C(Cl)(Cl)P(=O)(O)O";"ACSIXWWBWUQEHA-UHFFFAOYSA-N"
"CHEMBL1200744";"SODIUM FLUORIDE F 18";"18F|FLUORINE F 18 SODIUM FLUORIDE|FLUORINE F-18|FLUORINE, F-18|FLUORINE, ISOTOPE OF MASS 18|FLUORINE-18|SODIUM FLUORIDE (18F)|SODIUM FLUORIDE (NA18F)|SODIUM FLUORIDE F 18|SODIUM FLUORIDE F-18|SODIUM FLUORIDE, F-18|SODIUM FLUORIDE-18F|SODIUM RADIOFLUORIDE|Sodium Fluoride (18F)|Sodium fluoride f-18";"Small molecule";"4.0";"40.99";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"41.9882";"None";"None";"FNa";"[18F-].[Na+]";"PUZPDOWCWNUUKD-ULWFUOSBSA-M"
"CHEMBL2103877";"EFINACONAZOLE";"CLENAFIN|EFINACONAZOLE|IDP-108|JUBLIA|KP-103";"Small molecule";"4.0";"348.40";"8";"13";"2.48";"54.18";"5";"1";"0";"5";"N";"0.84";"12.69";"7.44";"2.24";"1.92";"2";"MOL";"0";"25";"5";"1";"0";"348.1762";"-0.78";"NEUTRAL";"C18H22F2N4O";"C=C1CCN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1";"NFEZZTICAUWDHU-RDTXWAMCSA-N"
"CHEMBL4592045";"BTRX-335140";"BTRX-335140|CYM-53093";"Small molecule";"2.0";"453.56";"13";"31";"4.34";"76.31";"7";"1";"0";"5";"N";"0.62";"None";"10.45";"4.45";"1.57";"3";"MOL";"0";"33";"7";"1";"0";"453.2540";"-1.39";"BASE";"C25H32FN5O2";"CCc1cc(F)c2nc(N3CCC(NC4CCOCC4)CC3)c(-c3nc(C)no3)c(C)c2c1";"CQOJHAJWCDJEAT-UHFFFAOYSA-N"
"CHEMBL2206292";"PF-03654764";"PF-03654764";"Small molecule";"2.0";"350.45";"11";"30";"3.77";"32.34";"2";"1";"0";"6";"N";"0.85";"None";"8.15";"3.30";"2.49";"1";"MOL";"0";"25";"3";"1";"0";"350.2170";"-1.19";"NEUTRAL";"C20H28F2N2O";"CC(C)CNC(=O)[C@H]1C[C@@](F)(c2ccc(CN3CCCC3)c(F)c2)C1";"DJRDLCHHQYHQQK-UKIBZPOASA-N"
"CHEMBL2107383";"VERNAKALANT HYDROCHLORIDE";"BRINAVESS|KYNAPID|RSD-1235|RSD1235|VERNAKALANT HCL|VERNAKALANT HYDROCHLORIDE";"Small molecule";"3.0";"385.93";"8";"12";"2.64";"51.16";"5";"1";"0";"7";"N";"0.82";"None";"9.65";"2.51";"0.28";"1";"MOL";"0";"25";"5";"1";"0";"349.2253";"0.58";"BASE";"C20H32ClNO4";"COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC.Cl";"JMHYCBFEEFHTMK-IIUXMCBISA-N"
"CHEMBL64894";"GENTIAN VIOLET";"BASIC VIOLET 1|BASIC VIOLET 3|C.I. 42535|C.I. BASIC VIOLET 1|C.I. BASIC VIOLET 3|CI 42535|CRYSTAL VIOLET|GENAPAX|GENTIAN VIOLET|GNF-Pf-880|GV 11|LOWACRYL VIOLET 1|METHYL VIOLET|METHYL VIOLET 10B|METHYLROSANILINE CHLORIDE|METHYLROSANILINII CHLORIDUM|METHYLROSANILINIUM CHLORIDE|Methylrosaniline Cl|Methylrosanilinium Cl|NSC-3090|Pyoktanin|Viocid";"Small molecule";"4.0";"407.99";"236";"1070";"4.46";"9.49";"2";"0";"0";"4";"N";"0.73";"None";"4.83";"1.40";"1.39";"2";"MOL";"0";"28";"3";"0";"0";"372.2434";"-0.31";"NEUTRAL";"C25H30ClN3";"CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1.[Cl-]";"ZXJXZNDDNMQXFV-UHFFFAOYSA-M"
"CHEMBL3187503";"GSK-1292263";"GSK 1292263|GSK-1292263|GSK-1292263A|GSK-263A|GSK1292263";"Small molecule";"2.0";"456.57";"29";"2073";"3.95";"98.42";"8";"0";"0";"7";"N";"0.53";"None";"3.71";"4.11";"4.11";"3";"MOL";"0";"32";"8";"0";"0";"456.1831";"-1.68";"NEUTRAL";"C23H28N4O4S";"CC(C)c1noc(N2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)nc3)CC2)n1";"AYJRTVVIBJSSKN-UHFFFAOYSA-N"
"CHEMBL4650305";"STG-001";"STG-001";"Small molecule";"2.0";"352.23";"";"";"4.06";"55.12";"3";"1";"0";"4";"N";"0.84";"3.80";"2.35";"3.74";"0.63";"2";"MOL";"0";"24";"4";"1";"0";"352.0646";"-1.39";"ACID";"C14H10F6N2O2";"O=C(O)CCn1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1";"WSFKMLQSYRCAQE-UHFFFAOYSA-N"
"CHEMBL2105683";"NAPROXEN ETEMESIL";"LT-NS001|MX-1094|NAPROXEN ETEMESIL";"Small molecule";"2.0";"336.41";"";"";"2.54";"69.67";"5";"0";"0";"6";"N";"0.76";"None";"None";"1.81";"1.81";"2";"MOL";"0";"23";"5";"0";"0";"336.1031";"-0.41";"NEUTRAL";"C17H20O5S";"COc1ccc2cc([C@H](C)C(=O)OCCS(C)(=O)=O)ccc2c1";"JGBUBSOKFSVXKS-LBPRGKRZSA-N"
"CHEMBL1201743";"SAXAGLIPTIN HYDROCHLORIDE";"ONGLYZA|SAXAGLIPTIN HCL|SAXAGLIPTIN HYDROCHLORIDE|Saxagliptin Hydrochloride";"Small molecule";"4.0";"351.88";"4";"4";"1.16";"90.35";"4";"2";"0";"2";"N";"0.80";"None";"7.90";"-0.08";"-0.70";"0";"MOL";"0";"23";"5";"3";"0";"315.1947";"0.17";"NEUTRAL";"C18H26ClN3O2";"Cl.N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2";"TUAZNHHHYVBVBR-NHKADLRUSA-N"
"CHEMBL1240";"PROPANTHELINE BROMIDE";"NSC-757294|PROPANTHELINE BROMIDE|Pro-banthine|Propantheline Bromide";"Small molecule";"4.0";"448.40";"35";"104";"4.73";"35.53";"3";"0";"0";"6";"N";"0.55";"None";"None";"0.36";"0.36";"2";"MOL";"0";"27";"4";"0";"0";"368.2220";"0.10";"NEUTRAL";"C23H30BrNO3";"CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C.[Br-]";"XLBIBBZXLMYSFF-UHFFFAOYSA-M"
"CHEMBL1404";"RANOLAZINE";"ASPRUZYO|ASPRUZYO SPRINKLE|CVT-303|NSC-759100|RAN D|RANOLAZINE|RS-43285-003|Ranexa";"Small molecule";"4.0";"427.55";"26";"128";"2.31";"74.27";"6";"2";"0";"9";"N";"0.64";"13.60";"6.77";"2.83";"2.74";"2";"MOL";"0";"31";"7";"2";"0";"427.2471";"-1.32";"NEUTRAL";"C24H33N3O4";"COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1";"XKLMZUWKNUAPSZ-UHFFFAOYSA-N"
"CHEMBL1200800";"CALCIUM ACETATE";"ACETIC ACID, CALCIUM SALT|ACETIC ACID, CALCIUM SALT (2:1)|CALCAREA ACETICA|CALCIUM ACETATE|CALCIUM ACETATE ANHYDROUS|CALCIUM ACETATE, ANHYDROUS|E-263|E263|ELIPHOS|EVEROSE|FEMA NO. 2228|INS NO.263|INS-263|PHOSEX|PHOSLO GELCAPS|PHOSLYRA|Phoslo|RENACET";"Small molecule";"4.0";"158.17";"1";"2";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"157.9892";"None";"None";"C4H6CaO4";"CC(=O)[O-].CC(=O)[O-].[Ca+2]";"VSGNNIFQASZAOI-UHFFFAOYSA-L"
"CHEMBL456";"ETHACRYNIC ACID";"ETACRYNIC ACID|ETHACRYNATE|ETHACRYNIC ACID|Edecrin|HYDROMEDIN|MK-595|NSC-624008|NSC-85791|REOMAX";"Small molecule";"4.0";"303.14";"292";"1067";"3.61";"63.60";"3";"1";"0";"6";"N";"0.64";"2.80";"None";"3.66";"0.16";"1";"MOL";"0";"19";"4";"1";"0";"302.0113";"0.11";"ACID";"C13H12Cl2O4";"C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl";"AVOLMBLBETYQHX-UHFFFAOYSA-N"
"CHEMBL486208";"BORNEOL";"(-) Borneol|2-BORNEOL|BINGPIAN|BORNEOL|BORNEOL, DL-|BORNEOLUM SYNTHETICUM|CAMPHOL|ENDO-BORNEOL|FEMA NO. 2157|HECHENGLONGNAO|NSC-60223";"Small molecule";"3.0";"154.25";"35";"83";"2.19";"20.23";"1";"1";"0";"0";"Y";"0.57";"None";"None";"1.99";"1.99";"0";"MOL";"0";"11";"1";"1";"0";"154.1358";"2.54";"NEUTRAL";"C10H18O";"CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)C2";"DTGKSKDOIYIVQL-WEDXCCLWSA-N"
"CHEMBL822";"TERBINAFINE";"LAMISIL AT|Lamisil|SF 86-327|SF-86-327|TDT-067|TERBINAFINE|TERBINAFINE HYDROCHLORIDE";"Small molecule";"4.0";"291.44";"200";"2719";"4.88";"3.24";"1";"0";"0";"4";"N";"0.73";"None";"8.86";"5.53";"4.06";"2";"MOL";"0";"22";"1";"0";"0";"291.1987";"-0.03";"BASE";"C21H25N";"CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12";"DOMXUEMWDBAQBQ-WEVVVXLNSA-N"
"CHEMBL291157";"ROSOXACIN";"ACROSOXACIN|Acrosoxacin|ERACINE|ERADACIL|ERADACIN|ERADICIN|NSC-146617|ROSOXACIN|Roxadyl|WIN 35,213|WIN-35213|WINOXACIN|WINURON";"Small molecule";"4.0";"294.31";"12";"32";"2.78";"72.19";"4";"1";"0";"3";"N";"0.81";"6.00";"4.89";"1.89";"0.71";"3";"MOL";"0";"22";"5";"1";"0";"294.1004";"-0.66";"ACID";"C17H14N2O3";"CCn1cc(C(=O)O)c(=O)c2ccc(-c3ccncc3)cc21";"XBPZXDSZHPDXQU-UHFFFAOYSA-N"
"CHEMBL1076211";"TOLPERISONE";"MYDETON|N-553 FREE BASE|N-553 [AS HYDROCHLORIDE]|NSC-107321|TOLPERISONE|TOLPERISONE HYDROCHLORIDE";"Small molecule";"3.0";"245.37";"111";"274";"3.30";"20.31";"2";"0";"0";"4";"N";"0.76";"None";"8.78";"3.57";"2.17";"1";"MOL";"0";"18";"2";"0";"0";"245.1780";"-0.74";"BASE";"C16H23NO";"Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1";"FSKFPVLPFLJRQB-UHFFFAOYSA-N"
"CHEMBL471";"SOTALOL";"Betapace|C07AA07|DAROB MITE|DL-SOTALOL|MJ-1999|SOTALOL|Sorine|Sotalol";"Small molecule";"4.0";"272.37";"154";"1105";"1.09";"78.43";"4";"3";"0";"6";"N";"0.72";"10.07";"9.43";"-0.40";"-2.12";"1";"MOL";"0";"18";"5";"3";"0";"272.1195";"-0.90";"BASE";"C12H20N2O3S";"CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1";"ZBMZVLHSJCTVON-UHFFFAOYSA-N"
"CHEMBL934";"METYRAPONE";"METOPIRON|METYRAPONE|Metopirone|NSC-25265";"Small molecule";"4.0";"226.28";"137";"402";"2.64";"42.85";"3";"0";"0";"3";"Y";"0.76";"None";"4.87";"2.03";"2.03";"2";"MOL";"0";"17";"3";"0";"0";"226.1106";"-0.36";"NEUTRAL";"C14H14N2O";"CC(C)(C(=O)c1cccnc1)c1cccnc1";"FJLBFSROUSIWMA-UHFFFAOYSA-N"
"CHEMBL1231124";"AZD-1480";"AZD 1480|AZD-1480|AZD1480";"Small molecule";"2.0";"348.77";"315";"382";"3.01";"104.30";"7";"3";"0";"5";"N";"0.65";"13.03";"5.21";"2.09";"2.09";"3";"MOL";"0";"24";"8";"3";"0";"348.1014";"-1.74";"NEUTRAL";"C14H14ClFN8";"Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Cl)[nH]n1";"PDOQBOJDRPLBQU-QMMMGPOBSA-N"
"CHEMBL3414621";"TAZEMETOSTAT";"E-7438|E7438|EPZ-6438|EPZ6438|TAZEMETOSTAT";"Small molecule";"4.0";"572.75";"45";"188";"4.73";"86.90";"6";"2";"1";"9";"N";"0.39";"11.64";"7.19";"3.45";"3.24";"3";"MOL";"0";"42";"8";"2";"1";"572.3363";"-1.18";"NEUTRAL";"C34H44N4O4";"CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1";"NSQSAUGJQHDYNO-UHFFFAOYSA-N"
"CHEMBL4297291";"INGAVIRIN";"IMIDAZOLYL ETHANAMIDE PENTANDIOIC ACID|INGAMINE|INGAVIRIN";"Small molecule";"3.0";"225.25";"";"";"0.32";"95.08";"3";"3";"0";"7";"N";"0.62";"4.15";"6.55";"-1.85";"-2.76";"1";"MOL";"0";"16";"6";"3";"0";"225.1113";"-0.46";"ACID";"C10H15N3O3";"O=C(O)CCCC(=O)NCCc1c[nH]cn1";"KZIMLUFVKJLCCH-UHFFFAOYSA-N"
"CHEMBL129";"ZIDOVUDINE";"3'-AZT|AZIDOTHYMIDINE|AZT|Azidothymidine|BW A509U|BW-A-509U|BW-A509U|BWA509U|COMPOUND S|COMPOUND-S|NSC-602670|Retrovir|ZIDOVUDINE|ZIDOVUDINUM";"Small molecule";"4.0";"267.24";"301";"4249";"-0.20";"133.08";"6";"2";"0";"3";"N";"0.45";"9.96";"None";"-0.30";"-0.41";"1";"MOL";"0";"19";"9";"2";"0";"267.0968";"0.89";"NEUTRAL";"C10H13N5O4";"Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O";"HBOMLICNUCNMMY-XLPZGREQSA-N"
"CHEMBL781";"MAZINDOL";"42-548|AN-448|MAGRILON|MAZILDENE|MAZINDOL|MAZINDOL CIV|Mazanor|SAH-42548|Sanorex|TERENAC|TERONAC";"Small molecule";"4.0";"284.75";"37";"114";"2.61";"35.83";"3";"1";"0";"1";"Y";"0.87";"11.61";"3.86";"3.44";"3.44";"2";"MOL";"0";"20";"3";"1";"0";"284.0716";"-0.16";"NEUTRAL";"C16H13ClN2O";"OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21";"ZPXSCAKFGYXMGA-UHFFFAOYSA-N"
"CHEMBL1128";"EDROPHONIUM CHLORIDE";"ANTIREX|CAMSILON|EDROPHONE CHLORIDE|EDROPHONII CHLORIDUM|EDROPHONIUM CHLORIDE|EDROPHONIUM CHLORIDE PRESERVATIVE FREE|Edrophonium Chloride|Enlon|NSC-759577|REVERSOL|TENSILON PRESERVATIVE FREE|Tensilon";"Small molecule";"4.0";"201.70";"22";"66";"1.98";"20.23";"1";"1";"0";"2";"Y";"0.67";"8.59";"None";"-1.91";"-0.96";"1";"MOL";"0";"12";"2";"1";"0";"166.1226";"0.56";"NEUTRAL";"C10H16ClNO";"CC[N+](C)(C)c1cccc(O)c1.[Cl-]";"BXKDSDJJOVIHMX-UHFFFAOYSA-N"
"CHEMBL73451";"MEQUITAZINE";"KITAZEMIN|MEQUITAZINE|NSC-303612|PRIMALAN";"Small molecule";"4.0";"322.48";"84";"125";"4.63";"6.48";"3";"0";"0";"2";"N";"0.80";"None";"8.61";"4.19";"2.96";"2";"MOL";"0";"23";"2";"0";"0";"322.1504";"-0.28";"BASE";"C20H22N2S";"c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2";"HOKDBMAJZXIPGC-UHFFFAOYSA-N"
"CHEMBL1201269";"CHLORPHENTERMINE";"CHLORPHENTERMINE|Chlorphentermine";"Small molecule";"4.0";"183.68";"4";"10";"2.62";"26.02";"1";"1";"0";"2";"Y";"0.75";"None";"10.24";"2.69";"0.07";"1";"MOL";"0";"12";"1";"2";"0";"183.0815";"-0.34";"BASE";"C10H14ClN";"CC(C)(N)Cc1ccc(Cl)cc1";"ZCKAMNXUHHNZLN-UHFFFAOYSA-N"
"CHEMBL463";"AMINOHIPPURIC ACID";"AMINOHIPPURIC ACID|AMINOHIPPURIC ACID, P-|Aminohippuric Acid|Aminohippuric acid|NSC-13064|P-AMINOHIPPURIC ACID|PAHA|PARA-AMINOHIPPURATE|PARA-AMINOHIPPURIC ACID";"Small molecule";"4.0";"194.19";"51";"137";"0.08";"92.42";"3";"3";"0";"3";"N";"0.59";"2.70";"4.24";"-1.01";"-3.60";"1";"MOL";"0";"14";"5";"4";"0";"194.0691";"-0.60";"ACID";"C9H10N2O3";"Nc1ccc(C(=O)NCC(=O)O)cc1";"HSMNQINEKMPTIC-UHFFFAOYSA-N"
"CHEMBL63857";"PHENOLPHTHALEIN";"ALOPHEN|Ex-Lax|PHENOLPHTHALEIN|Prulet";"Small molecule";"4.0";"318.33";"64";"127";"3.56";"66.76";"4";"2";"0";"2";"N";"0.71";"9.16";"None";"4.35";"4.35";"3";"MOL";"0";"24";"4";"2";"0";"318.0892";"0.41";"NEUTRAL";"C20H14O4";"O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21";"KJFMBFZCATUALV-UHFFFAOYSA-N"
"CHEMBL2111097";"LEVAMLODIPINE";"AMLODIPINE, (S)-|LEVAMLODIPINE|S-AMLODIPINE";"Small molecule";"4.0";"408.88";"1";"1";"2.27";"99.88";"7";"2";"0";"8";"N";"0.50";"None";"9.45";"1.64";"-0.37";"1";"MOL";"0";"28";"7";"3";"0";"408.1452";"-0.78";"BASE";"C20H25ClN2O5";"CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl";"HTIQEAQVCYTUBX-KRWDZBQOSA-N"
"CHEMBL1452696";"FEPRAZONE";"DA 2370|DA-2370|FEPRAZONE";"Small molecule";"4.0";"320.39";"17";"43";"3.95";"40.62";"2";"0";"0";"4";"N";"0.63";"4.93";"None";"4.02";"2.07";"2";"MOL";"0";"24";"4";"0";"0";"320.1525";"0.55";"ACID";"C20H20N2O2";"CC(C)=CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O";"RBBWCVQDXDFISW-UHFFFAOYSA-N"
"CHEMBL504";"DIMETHYL SULFOXIDE";"DIMETHYL SULFOXIDE|DMSO|Domoso|Infiltrina|NSC-763|Rimso 50|Rimso-50|SQ 9453|SQ-9453|Syntexan";"Small molecule";"4.0";"78.14";"154";"443";"-0.01";"23.06";"1";"0";"0";"0";"Y";"0.37";"None";"None";"-1.41";"-1.41";"0";"MOL";"0";"4";"1";"0";"0";"78.0139";"0.11";"None";"C2H6OS";"C[S+](C)[O-]";"IAZDPXIOMUYVGZ-UHFFFAOYSA-N"
"CHEMBL139835";"CYPROTERONE ACETATE";"ANDROCUR|ANDROCUR 10|CYPROSTAT|CYPROTERONE|CYPROTERONE ACETATE|DIANE|NSC-81430|SH 714|SH-714";"Small molecule";"4.0";"416.95";"150";"938";"4.61";"60.44";"4";"0";"0";"2";"N";"0.62";"None";"None";"3.64";"3.64";"0";"MOL";"0";"29";"4";"0";"0";"416.1754";"1.83";"NEUTRAL";"C24H29ClO4";"CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C";"UWFYSQMTEOIJJG-FDTZYFLXSA-N"
"CHEMBL415324";"TRANILAST";"MK-341|NSC-758970|RIZABEN|TRANILAST";"Small molecule";"3.0";"327.34";"176";"912";"3.05";"84.86";"4";"2";"0";"6";"N";"0.80";"3.55";"None";"3.56";"0.20";"2";"MOL";"0";"24";"6";"2";"0";"327.1107";"-0.39";"ACID";"C18H17NO5";"COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC";"NZHGWWWHIYHZNX-CSKARUKUSA-N"
"CHEMBL1200901";"HALOFANTRINE HYDROCHLORIDE";"HALOFANTRINE HCL|HALOFANTRINE HYDROCHLORIDE|Halfan|SKF-102886|WR-171669";"Small molecule";"4.0";"536.89";"28";"64";"8.64";"23.47";"2";"1";"2";"10";"N";"0.28";"None";"10.05";"8.06";"5.46";"3";"MOL";"0";"33";"2";"1";"2";"499.1657";"-0.73";"BASE";"C26H31Cl3F3NO";"CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12.Cl";"WANGFTDWOFGECH-UHFFFAOYSA-N"
"CHEMBL422648";"PRULIFLOXACIN";"NM-441|NM441|NSC-759833|PRULIFLOXACIN|PRUVEL";"Small molecule";"3.0";"461.47";"12";"44";"2.64";"109.13";"9";"1";"0";"4";"N";"0.63";"5.82";"4.88";"2.55";"1.24";"3";"MOL";"0";"32";"9";"1";"0";"461.1057";"-0.60";"ACID";"C21H20FN3O6S";"Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1";"PWNMXPDKBYZCOO-UHFFFAOYSA-N"
"CHEMBL3247378";"DARINAPARSIN";"DARINAPARSIN|ZIO-101";"Small molecule";"2.0";"411.31";"4";"6";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"411.0445";"None";"None";"C12H22AsN3O6S";"C[As](C)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O";"JGDXFQORBMPJGR-YUMQZZPRSA-N"
"CHEMBL867";"IOPANOIC ACID";"ACIDUM IOPANOICUM|BILIJODON|CHOLADINE|CHOLEVID|CISTOBIL|COLEPAX|COPANOIC|IODOPANOIC ACID|IOPAGNOST|IOPANOATE|IOPANOIC ACID|Iopanoic Acid|JOPAGNOST|JOPANOIC ACID|NSC-41706|Telepaque";"Small molecule";"4.0";"570.93";"14";"61";"3.74";"63.32";"2";"2";"1";"4";"N";"0.43";"2.85";"1.76";"4.58";"1.50";"1";"MOL";"0";"17";"3";"3";"1";"570.8002";"0.28";"ACID";"C11H12I3NO2";"CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O";"OIRFJRBSRORBCM-UHFFFAOYSA-N"
"CHEMBL1201103";"METHOXAMINE HYDROCHLORIDE";"METHOXAMINE HCL|METHOXAMINE HYDROCHLORIDE|NSC-757102|VASOXINE|Vasoxyl";"Small molecule";"4.0";"247.72";"18";"27";"1.08";"64.71";"4";"2";"0";"4";"N";"0.78";"13.61";"9.28";"0.57";"-1.28";"1";"MOL";"0";"15";"4";"3";"0";"211.1208";"0.24";"BASE";"C11H18ClNO3";"COc1ccc(OC)c(C(O)C(C)N)c1.Cl";"YGRFXPCHZBRUKP-UHFFFAOYSA-N"
"CHEMBL1796998";"SULFUR HEXAFLUORIDE";"BRI|SULFUR HEXAFLUORIDE|SULFUR HEXAFLUORIDE, PHOSPHOLIPID MICROSPHERES|SonoVue (for the microbubble formulation)";"Small molecule";"3.0";"146.06";"1";"3";"3.17";"0.00";"0";"0";"0";"0";"N";"0.46";"None";"None";"2.28";"2.28";"0";"MOL";"0";"7";"0";"0";"0";"145.9625";"-0.25";"None";"F6S";"FS(F)(F)(F)(F)F";"SFZCNBIFKDRMGX-UHFFFAOYSA-N"
"CHEMBL930";"GLUTAMINE";"ENDARI|FEMA NO. 3684|GLUTAMINE|L-GLUTAMINE|LEVOGLUTAMIDE|NSC-27421|Nutrestore";"Small molecule";"4.0";"146.15";"27";"63";"-1.34";"106.41";"3";"3";"0";"4";"N";"0.46";"2.15";"9.31";"-4.00";"-4.01";"0";"MOL";"0";"10";"5";"5";"0";"146.0691";"0.89";"ZWITTERION";"C5H10N2O3";"NC(=O)CC[C@H](N)C(=O)O";"ZDXPYRJPNDTMRX-VKHMYHEASA-N"
"CHEMBL1628227";"DOXEPIN";"DOXEPIN|Doxepin|P-3693A|SINEPIN|SINEQUAN|Zonalon";"Small molecule";"4.0";"279.38";"133";"1921";"3.96";"12.47";"2";"0";"0";"3";"N";"0.84";"None";"9.76";"3.84";"1.51";"2";"MOL";"0";"21";"2";"0";"0";"279.1623";"-0.05";"BASE";"C19H21NO";"CN(C)CCC=C1c2ccccc2COc2ccccc21";"ODQWQRRAPPTVAG-UHFFFAOYSA-N"
"CHEMBL2387080";"TASELISIB";"GDC-0032|RG-7604|TASELISIB|Taselisib";"Small molecule";"3.0";"460.54";"38";"886";"3.17";"118.67";"9";"1";"0";"5";"N";"0.49";"None";"3.63";"2.67";"2.67";"4";"MOL";"0";"34";"10";"2";"0";"460.2335";"-1.08";"NEUTRAL";"C24H28N8O2";"Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C(C)(C)C(N)=O)c4)cc2OCC3)n(C(C)C)n1";"BEUQXVWXFDOSAQ-UHFFFAOYSA-N"
"CHEMBL399510";"BROMOPRIDE";"BROMOPRIDE|MOVIPRIDE|NSC-758391";"Small molecule";"3.0";"344.25";"25";"43";"2.11";"67.59";"4";"2";"0";"7";"N";"0.74";"None";"9.04";"1.56";"-0.09";"1";"MOL";"0";"20";"5";"3";"0";"343.0895";"-1.29";"BASE";"C14H22BrN3O2";"CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC";"GIYAQDDTCWHPPL-UHFFFAOYSA-N"
"CHEMBL2146123";"METHACYCLINE HYDROCHLORIDE";"METACYCLINE HYDROCHLORIDE|METHACYCLINE HCL|METHACYCLINE HYDROCHLORIDE|NSC-356465|NSC-757835|Rondomycin";"Small molecule";"4.0";"478.89";"47";"92";"-0.44";"181.62";"9";"6";"1";"2";"N";"0.33";"2.88";"7.41";"-3.51";"-3.81";"1";"MOL";"0";"32";"10";"7";"1";"442.1376";"1.56";"ACID";"C22H23ClN2O8";"C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12.Cl";"VZQARNDJLLWXGL-CCHMMTNSSA-N"
"CHEMBL3137332";"FEVIPIPRANT";"FEVIPIPRANT|NVP-QAW039|QAW-039|QAW039|fevipiprant";"Small molecule";"3.0";"426.42";"42";"1012";"3.44";"89.26";"5";"1";"0";"5";"N";"0.68";"4.26";"3.40";"2.39";"-0.33";"3";"MOL";"0";"29";"6";"1";"0";"426.0861";"-1.49";"ACID";"C19H17F3N2O4S";"Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(S(C)(=O)=O)cc1C(F)(F)F";"GFPPXZDRVCSVNR-UHFFFAOYSA-N"
"CHEMBL3545367";"LEMBOREXANT";"DAYVIGO|E-2006|E2006|LEMBOREXANT|Lemborexant";"Small molecule";"4.0";"410.42";"16";"47";"3.74";"77.00";"5";"1";"0";"6";"N";"0.67";"12.12";"3.15";"3.34";"3.34";"3";"MOL";"0";"30";"6";"1";"0";"410.1554";"-0.92";"NEUTRAL";"C22H20F2N4O2";"Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1";"MUGXRYIUWFITCP-PGRDOPGGSA-N"
"CHEMBL4113131";"ENSARTINIB";"ENSARTINIB|X-396";"Small molecule";"3.0";"561.45";"3";"5";"4.72";"122.47";"7";"3";"1";"6";"N";"0.37";"13.82";"8.00";"3.95";"3.26";"3";"MOL";"0";"38";"9";"4";"1";"560.1506";"-1.18";"NEUTRAL";"C26H27Cl2FN6O3";"C[C@@H]1CN(C(=O)c2ccc(NC(=O)c3cc(O[C@H](C)c4c(Cl)ccc(F)c4Cl)c(N)nn3)cc2)C[C@H](C)N1";"GLYMPHUVMRFTFV-QLFBSQMISA-N"
"CHEMBL1184904";"RETASPIMYCIN";"IPI-504|RETASPIMYCIN";"Small molecule";"3.0";"587.71";"4";"10";"4.16";"172.60";"9";"6";"2";"6";"N";"0.16";"9.62";"4.55";"3.80";"3.79";"1";"MOL";"0";"42";"11";"7";"3";"587.3207";"1.92";"NEUTRAL";"C31H45N3O8";"C=CCNc1c(O)cc2c(O)c1C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)N2";"OAKGNIRUXAZDQF-TXHRRWQRSA-N"
"CHEMBL2218911";"BEVIRIMAT DIMEGLUMINE";"BEVIRIMAT DIMEGLUMINE|BEVIRIMAT DIMEGLUMINE SALT|DSB*2NMG|PA-103001-01|PA-103001-04|PA-457|PA-457 DI-NMG|PA-457N|PA103001|PA103001-01|PA103001-04";"Small molecule";"2.0";"975.27";"";"";"8.14";"100.90";"4";"2";"2";"6";"N";"0.24";"4.16";"None";"8.00";"2.43";"0";"MOL";"0";"42";"6";"2";"2";"584.4077";"2.69";"ACID";"C50H90N2O16";"C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO";"TXIOIJSYWOLKNU-FLQODOFBSA-N"
"CHEMBL4297453";"PM-00104";"PM-00104|PM00104|ZALYPSIS";"Small molecule";"2.0";"709.72";"";"";"4.72";"130.03";"10";"3";"1";"6";"N";"0.19";"9.35";"7.15";"5.50";"5.29";"3";"MOL";"0";"51";"11";"3";"2";"709.2611";"0.93";"NEUTRAL";"C37H38F3N3O8";"COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CNC(=O)/C=C/c4cccc(C(F)(F)F)c4)N3[C@@H](O)[C@H](C2)N1C)OCO5";"VPAHZSUNBOYNQY-DLVGLDQCSA-N"
"CHEMBL3622821";"UPADACITINIB";"ABT-494|RINVOQ|UPADACITINIB|UPADACITINIB ANHYDROUS|UPADACITINIB HEMIHYDRATE|UPADACITINIB HYDRATE";"Small molecule";"4.0";"380.37";"112";"176";"2.91";"78.32";"4";"2";"0";"3";"N";"0.73";"13.99";"4.11";"0.85";"0.85";"3";"MOL";"0";"27";"7";"2";"0";"380.1572";"-1.10";"NEUTRAL";"C17H19F3N6O";"CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12";"WYQFJHHDOKWSHR-MNOVXSKESA-N"
"CHEMBL833";"TICLOPIDINE";"TICLOPIDIN-PUREN|TICLOPIDINE|Ticlopidine";"Small molecule";"4.0";"263.79";"159";"2125";"3.96";"3.24";"2";"0";"0";"2";"N";"0.79";"None";"6.94";"4.20";"4.07";"2";"MOL";"0";"17";"1";"0";"0";"263.0535";"-2.47";"NEUTRAL";"C14H14ClNS";"Clc1ccccc1CN1CCc2sccc2C1";"PHWBOXQYWZNQIN-UHFFFAOYSA-N"
"CHEMBL3137330";"CABOTEGRAVIR SODIUM";"CABOTEGRAVIR SODIUM|GSK-1265744B|GSK1265744B|S-265744B|VOCABRIA";"Small molecule";"4.0";"427.34";"";"";"0.96";"100.87";"6";"2";"0";"3";"N";"0.79";"10.04";"None";"1.04";"1.04";"2";"MOL";"0";"29";"8";"2";"0";"405.1136";"-1.02";"NEUTRAL";"C19H16F2N3NaO5";"C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c([O-])c3C(=O)N12.[Na+]";"AEZBWGMXBKPGFP-KIUAEZIZSA-M"
"CHEMBL18901";"EFAPROXIRAL";"EFAPROXIRAL|RSR-13|RSR13";"Small molecule";"3.0";"341.41";"4";"28";"3.73";"75.63";"3";"2";"0";"6";"N";"0.84";"3.56";"None";"4.39";"1.04";"2";"MOL";"0";"25";"5";"2";"0";"341.1627";"-0.97";"ACID";"C20H23NO4";"Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1";"BNFRJXLZYUTIII-UHFFFAOYSA-N"
"CHEMBL3184799";"MEPHENTERMINE SULFATE";"MEPHENTERMINE SULFATE|MEPHENTERMINE SULFATE DIHYDRATE|MEPHENTERMINE SULPHATE|MEPHINE|NSC-758424|WYAMINE|WYAMINE SULPHATE|Wyamine Sulfate";"Small molecule";"4.0";"424.61";"3";"9";"2.23";"12.03";"1";"1";"0";"3";"Y";"0.72";"None";"10.30";"2.52";"-0.22";"1";"MOL";"0";"12";"1";"1";"0";"163.1361";"-0.29";"BASE";"C22H36N2O4S";"CNC(C)(C)Cc1ccccc1.CNC(C)(C)Cc1ccccc1.O=S(=O)(O)O";"DNKCFBJMFIUNRS-UHFFFAOYSA-N"
"CHEMBL3301606";"SOLCITINIB";"G-154578|G154578|GLPG-0778|GLPG-0788|GLPG0778|GSK-2586184|GSK-2586184A|GSK2586184A|SOLCITINIB|Solcitinib";"Small molecule";"2.0";"389.46";"3";"10";"3.23";"79.60";"5";"1";"0";"4";"N";"0.74";"10.96";"None";"3.59";"3.59";"3";"MOL";"0";"29";"7";"1";"0";"389.1852";"-1.49";"NEUTRAL";"C22H23N5O2";"CC1(C)CN(C(=O)c2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)C1";"MPYACSQFXVMWNO-UHFFFAOYSA-N"
"CHEMBL4518483";"DANUGLIPRON";"DANUGLIPRON|PF-06882961";"Small molecule";"2.0";"555.61";"9";"60";"4.89";"113.50";"8";"1";"1";"9";"N";"0.31";"3.58";"7.08";"1.74";"1.37";"4";"MOL";"0";"41";"9";"1";"1";"555.2282";"-1.63";"ACID";"C31H30FN5O4";"N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1";"HYBAKUMPISVZQP-DEOSSOPVSA-N"
"CHEMBL4297422";"RG-4733";"RG 4733|RG-4733|RO 4929097|RO-4929097|RO4929097";"Small molecule";"2.0";"469.41";"4";"16";"3.80";"87.30";"3";"3";"0";"5";"N";"0.46";"10.85";"None";"3.78";"3.78";"2";"MOL";"0";"33";"6";"3";"0";"469.1425";"-0.23";"NEUTRAL";"C22H20F5N3O3";"CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2ccccc2-c2ccccc21";"OJPLJFIFUQPSJR-INIZCTEOSA-N"
"CHEMBL1200941";"THIAMINE HYDROCHLORIDE";"ANEURINE HYDROCHLORIDE|BENERVA|BETAMIN|BEVITINE|BEVITOL|Betalin S|CLOTIAMINA|ESKAPHEN|FEMA NO. 3322|NSC-36226|THIAMINE CHLORIDE HYDROCHLORIDE|THIAMINE CHLORIDE, HYDROCHLORIDE|THIAMINE HCL|THIAMINE HYDROCHLORIDE|THIAMINI HYDROCHLORIDUM|THIAMINUM HYDROCHLORICUM|THYMINE HYDROCHLORIDE|TYVERA|Thiamine Disulfide|VIT B1|VIT B1 THIAMIN|VITAMIN B1";"Small molecule";"4.0";"337.28";"15";"18";"0.61";"75.91";"5";"2";"0";"4";"N";"0.79";"None";"5.54";"-3.10";"-3.10";"2";"MOL";"0";"18";"5";"3";"0";"265.1118";"-0.10";"NEUTRAL";"C12H18Cl2N4OS";"Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.Cl.[Cl-]";"DPJRMOMPQZCRJU-UHFFFAOYSA-M"
"CHEMBL2105904";"BARBITAL SODIUM";"BARBITAL SODIUM|BARBITAL SODIUM SALT|BARBITAL, SOLUBLE|BARBITONE SODIUM|SODIUM BARBITAL";"Small molecule";"4.0";"206.18";"";"";"0.16";"75.27";"3";"2";"0";"2";"N";"0.60";"7.48";"None";"0.72";"0.46";"0";"MOL";"0";"13";"5";"2";"0";"184.0848";"0.07";"NEUTRAL";"C8H11N2NaO3";"CCC1(CC)C(=O)[N-]C(=O)NC1=O.[Na+]";"RGHFKWPGWBFQLN-UHFFFAOYSA-M"
"CHEMBL154";"NAPROXEN";"ALEVE|ARTHROSIN 250|ARTHROSIN 250 EC|ARTHROSIN 500|ARTHROSIN 500 EC|Aleve|Anaprox|CONDROTEC|EC-NAPROSYN|Equiproxen|FEMINAX ULTRA|GRENOXAL|KENOSYN|LARAFLEX|NAPRATEC OP|NAPROSYN 375|NAPROSYN EC|NAPROXEN|NSC-750183|NSC-757239|NYCOPREN|Naprelan|Naprosyn|PN400 COMPONENT NAPROXEN|PRANOXEN CONTINUS|PROSAID|RHEUFLEX 250|RHEUFLEX 500|RIMOXYN|RS-3540|STIRLESCENT|TIMPRON|TIMPRON 250 EC|TIMPRON 500 EC|VALROX|VIMOVO";"Small molecule";"4.0";"230.26";"227";"3537";"3.04";"46.53";"2";"1";"0";"3";"N";"0.88";"4.19";"None";"2.99";"-0.05";"2";"MOL";"0";"17";"3";"1";"0";"230.0943";"0.05";"ACID";"C14H14O3";"COc1ccc2cc([C@H](C)C(=O)O)ccc2c1";"CMWTZPSULFXXJA-VIFPVBQESA-N"
"CHEMBL1705373";"THIOCOLCHICOSIDE";"COLTRAMYL|COLTRAX|MIOREL|MUSCO-RIL|NSC-147755|THIOCOLCHICINE 2-GLUCOSIDE ANALOG|THIOCOLCHICINE GLYCOSIDE|THIOCOLCHICOSIDE";"Small molecule";"3.0";"563.63";"14";"23";"0.75";"164.01";"11";"5";"2";"7";"N";"0.30";"12.20";"1.31";"-0.16";"-0.16";"2";"MOL";"0";"39";"11";"5";"2";"563.1825";"1.40";"NEUTRAL";"C27H33NO10S";"COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1C(NC(C)=O)CC2";"LEQAKWQJCITZNK-MSQQGMGVSA-N"
"CHEMBL682";"AMODIAQUINE";"AMODIAQUIN|AMODIAQUINE|AMODIAQUINUM|Amodiaquine|GNF-Pf-5648|NSC-13453|SJ000110703|SUNOQUINE";"Small molecule";"4.0";"355.87";"42";"194";"5.18";"48.39";"4";"2";"1";"6";"N";"0.60";"9.10";"10.17";"3.80";"2.32";"3";"MOL";"0";"25";"4";"2";"1";"355.1451";"-1.16";"BASE";"C20H22ClN3O";"CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O";"OVCDSSHSILBFBN-UHFFFAOYSA-N"
"CHEMBL92870";"LIDOFLAZINE";"Angex|Clinium|LIDOFLAZINE|MCN-JR-7904|R 7904|R-7904";"Small molecule";"4.0";"491.63";"35";"80";"5.75";"35.58";"3";"1";"1";"9";"N";"0.41";"13.78";"7.76";"6.58";"6.07";"3";"MOL";"0";"36";"4";"1";"1";"491.2748";"-1.26";"NEUTRAL";"C30H35F2N3O";"Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1";"ZBIAKUMOEKILTF-UHFFFAOYSA-N"
"CHEMBL779";"TADALAFIL";"ADCIRCA|Cialis|IC-351|IC351|LY-450190|LY450190|NSC-750236|NSC-759172|TADALAFIL|TADALAFIL MYLAN|TADLIQ|TRANS-TADALAFIL";"Small molecule";"4.0";"389.41";"72";"251";"2.21";"74.87";"4";"1";"0";"1";"N";"0.69";"None";"None";"1.64";"1.64";"3";"MOL";"0";"29";"7";"1";"0";"389.1376";"-0.17";"NEUTRAL";"C22H19N3O4";"CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O";"WOXKDUGGOYFFRN-IIBYNOLFSA-N"
"CHEMBL1236970";"ZINC ION";"ZINC CATION|ZINC ION";"Small molecule";"3.0";"65.39";"1";"1";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"63.9280";"None";"None";"Zn+2";"[Zn+2]";"PTFCDOFLOPIGGS-UHFFFAOYSA-N"
"CHEMBL1378";"THIETHYLPERAZINE";"THIETHYLPERAZINE|Thiethylperazine|Torecan";"Small molecule";"4.0";"399.63";"6";"10";"5.04";"9.72";"5";"0";"1";"6";"N";"0.63";"None";"8.00";"4.66";"3.97";"2";"MOL";"0";"27";"3";"0";"1";"399.1803";"-1.61";"NEUTRAL";"C22H29N3S2";"CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2";"XCTYLCDETUVOIP-UHFFFAOYSA-N"
"CHEMBL1261";"CITRIC ACID";"ACIDUM CITRICUM|ACIDUM CITRICUM MONOHYDRATE|ACILETTEN|ANHYDROUS CITRIC ACID|B1650|CITRATE|CITRIC ACID|CITRIC ACID ANHYDROUS|CITRIC ACID BP|CITRIC ACID HYDRATE|CITRIC ACID MONOGLYCERIDE|CITRIC ACID, ANHYDROUS|CITRIC ACID, HYDROUS|CITRIC ACID,ANHYDROUS|CITRIC ACID,HYDROUS|CITRICUM ACIDUM|Citric Acid|E-330|E330|FEMA NO. 2306|INS NO.330|INS-330|NSC-112226|NSC-30279|NSC-626579|Urologic G";"Small molecule";"4.0";"192.12";"145";"608";"-1.25";"132.13";"4";"4";"0";"5";"N";"0.43";"3.05";"None";"-1.32";"-9.47";"0";"MOL";"0";"13";"7";"4";"0";"192.0270";"1.05";"ACID";"C6H8O7";"O=C(O)CC(O)(CC(=O)O)C(=O)O";"KRKNYBCHXYNGOX-UHFFFAOYSA-N"
"CHEMBL3545169";"AZD1305";"AZD 1305|AZD-1305|AZD1305";"Small molecule";"2.0";"434.51";"";"";"1.99";"87.06";"7";"1";"0";"7";"N";"0.70";"None";"6.50";"2.28";"2.22";"1";"MOL";"0";"31";"8";"1";"0";"434.2329";"-1.32";"NEUTRAL";"C22H31FN4O4";"CC(C)(C)OC(=O)NCCN1CC2CN(CCOc3ccc(C#N)cc3F)CC(C1)O2";"BLLNYXOLLAVTRF-UHFFFAOYSA-N"
"CHEMBL3989909";"LENIOLISIB PHOSPHATE";"CDZ-173|CDZ-173-AZ|CDZ173|CDZ173-AZ|LENIOLISIB MONOPHOSPHATE|LENIOLISIB PHOSPHATE";"Small molecule";"2.0";"548.46";"";"";"2.88";"83.48";"7";"1";"0";"5";"N";"0.75";"None";"5.43";"2.01";"2.01";"2";"MOL";"0";"32";"8";"1";"0";"450.1991";"-1.57";"NEUTRAL";"C21H28F3N6O6P";"CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cnc(OC)c(C(F)(F)F)c2)CC3)C1.O=P(O)(O)O";"XXEDEGOAYSGNPS-ZOWNYOTGSA-N"
"CHEMBL314437";"MEPTAZINOL";"IL-22811|MEPTAZINOL";"Small molecule";"4.0";"233.35";"10";"30";"3.16";"23.47";"2";"1";"0";"2";"N";"0.85";"10.23";"9.16";"3.07";"1.55";"1";"MOL";"0";"17";"2";"1";"0";"233.1780";"0.45";"BASE";"C15H23NO";"CCC1(c2cccc(O)c2)CCCCN(C)C1";"JLICHNCFTLFZJN-UHFFFAOYSA-N"
"CHEMBL4297416";"PF-4191834";"PF-04191834|PF-4191834";"Small molecule";"2.0";"393.51";"";"";"3.77";"70.14";"5";"1";"0";"5";"N";"0.72";"None";"2.15";"3.26";"3.26";"3";"MOL";"0";"28";"5";"2";"0";"393.1511";"-1.26";"NEUTRAL";"C22H23N3O2S";"Cn1nccc1-c1ccc(Sc2cccc(C3(C(N)=O)CCOCC3)c2)cc1";"DVNQWYLVSNPCJZ-UHFFFAOYSA-N"
"CHEMBL2403238";"CABOTEGRAVIR";"APRETUDE|CABOTEGRAVIR|GSK-1265744|GSK-1265744A|GSK1265744|GSK1265744A|GSK744|S-265744";"Small molecule";"4.0";"405.36";"18";"42";"0.96";"100.87";"6";"2";"0";"3";"N";"0.79";"10.04";"None";"1.04";"1.04";"2";"MOL";"0";"29";"8";"2";"0";"405.1136";"-1.02";"NEUTRAL";"C19H17F2N3O5";"C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12";"WCWSTNLSLKSJPK-LKFCYVNXSA-N"
"CHEMBL110094";"MELITRACEN";"ADELAX|MELITRACEN";"Small molecule";"3.0";"291.44";"9";"14";"4.71";"3.24";"1";"0";"0";"3";"N";"0.79";"None";"9.76";"4.95";"2.62";"2";"MOL";"0";"22";"1";"0";"0";"291.1987";"0.18";"BASE";"C21H25N";"CN(C)CCC=C1c2ccccc2C(C)(C)c2ccccc21";"GWWLWDURRGNSRS-UHFFFAOYSA-N"
"CHEMBL677";"LEVONORDEFRIN";"(-)-COBEFRIN|BA 2818|BA-2818|CORBADRINE|L-.ALPHA.-METHYLNORADRENALINE|L-NORDEFRIN|L-NOREPHEDRINE, 3,4-DIHYDROXY-|LEVONORDEFRIN|Levonordefrin|NORDEFRIN (-)-FORM|NORDEFRIN, L-|NSC-757084|Neo-Cobefrin|Nordefrin";"Small molecule";"4.0";"183.21";"33";"73";"0.48";"86.71";"4";"4";"0";"2";"N";"0.50";"9.63";"8.96";"-0.39";"-1.60";"1";"MOL";"0";"13";"4";"5";"0";"183.0895";"1.36";"BASE";"C9H13NO3";"C[C@H](N)[C@H](O)c1ccc(O)c(O)c1";"GEFQWZLICWMTKF-CDUCUWFYSA-N"
"CHEMBL1684";"BENDROFLUMETHIAZIDE";"APRINOX|BENDROFLUAZIDE|BENDROFLUMETHIAZIDE|BENZYDROFLUMETHIAZIDE|BERKOZIDE|Bendroflumethiazide|CENTYL|NATURETIN-10|NATURETIN-2.5|NATURETIN-5|NEO-BENDROMAX 2.5|NEO-BENDROMAX 5|NEO-NACLEX|NSC-758229|Naturetin|URIZIDE";"Small molecule";"4.0";"421.42";"25";"74";"1.63";"118.36";"5";"3";"0";"3";"N";"0.70";"9.04";"None";"1.70";"1.69";"2";"MOL";"0";"27";"7";"4";"0";"421.0378";"-0.94";"NEUTRAL";"C15H14F3N3O4S2";"NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O";"HDWIHXWEUNVBIY-UHFFFAOYSA-N"
"CHEMBL1200517";"DIHYDROERGOTAMINE MESYLATE";"D.H.E. 45|DHE-45|DIERGO|DIHYDERGOT|DIHYDROERGOTAMINE MESILATE|DIHYDROERGOTAMINE MESYLATE|DIHYDROERGOTAMINE METHANESULFONATE|Dihydroergotamine Methanesulfonate|MIGRANAL|NSC-759848|TONOPAN|TRUDHESA";"Small molecule";"4.0";"679.80";"46";"1081";"2.08";"118.21";"6";"3";"1";"4";"N";"0.43";"9.69";"8.39";"2.71";"1.84";"3";"MOL";"0";"43";"10";"3";"1";"583.2795";"0.83";"NEUTRAL";"C34H41N5O8S";"CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CS(=O)(=O)O";"ADYPXRFPBQGGAH-UMYZUSPBSA-N"
"CHEMBL4297503";"BALOXAVIR MARBOXIL";"BALOXAVIR MARBOXIL|S-033188|XOFLUZA";"Small molecule";"4.0";"571.56";"4";"96";"3.39";"99.54";"10";"0";"1";"4";"N";"0.34";"None";"None";"3.38";"3.38";"3";"MOL";"0";"40";"10";"0";"1";"571.1225";"-0.48";"NEUTRAL";"C27H23F2N3O7S";"COC(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3c1ccc(F)c3F)[C@@H]1COCCN1C2=O";"RZVPBGBYGMDSBG-GGAORHGYSA-N"
"CHEMBL2105945";"ACENEURAMIC ACID";"ACENEURAMIC ACID|UX001";"Small molecule";"3.0";"309.27";"1";"1";"-4.03";"184.62";"8";"7";"1";"9";"N";"0.21";"2.95";"None";"-3.95";"-7.43";"0";"MOL";"0";"21";"10";"7";"1";"309.1060";"0.81";"ACID";"C11H19NO9";"CC(=O)N[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)CC(=O)C(=O)O";"KBGAYAKRZNYFFG-BOHATCBPSA-N"
"CHEMBL1200964";"AMITRIPTYLINE HYDROCHLORIDE";"AMITID|AMITRIPTYLINE HCL|AMITRIPTYLINE HYDROCHLORIDE|AMITRIPTYLINI HYDROCHLORIDUM|Amitril|CYTRIPTYLINE|DOMICAL|ETRAVIL|Elavil|Endep|LENTIZOL|LIMBITROL 5|NIH 10794|NOVOPROTECT|NSC-104210|SAROTEN|SAROTEN RETARD|SYNEUDON|TRIPTAFEN|TRIPTAFEN-M|TRYPTIZOL|TRYPTIZOL-75";"Small molecule";"4.0";"313.87";"59";"157";"4.17";"3.24";"1";"0";"0";"3";"N";"0.81";"None";"9.76";"4.81";"2.48";"2";"MOL";"0";"21";"1";"0";"0";"277.1830";"-0.11";"BASE";"C20H24ClN";"CN(C)CCC=C1c2ccccc2CCc2ccccc21.Cl";"KFYRPLNVJVHZGT-UHFFFAOYSA-N"
"CHEMBL4297521";"PADSEVONIL";"PADSEVONIL|UCB-0942|UCB-1415943-000|UCB0942|UCB1415943-000";"Small molecule";"3.0";"432.80";"";"";"3.53";"59.73";"6";"0";"0";"6";"N";"0.52";"None";"0.19";"2.52";"2.52";"2";"MOL";"0";"27";"6";"0";"0";"432.0446";"-1.27";"NEUTRAL";"C14H14ClF5N4O2S";"COCc1nn2c(CN3C[C@@H](CC(F)(F)Cl)CC3=O)c(C(F)(F)F)nc2s1";"DCXFIOLWWRXEQH-SSDOTTSWSA-N"
"CHEMBL2107614";"ETIPREDNOL DICLOACETATE";"BNP-166|ETIPREDNOL DICLOACETATE";"Small molecule";"2.0";"485.40";"";"";"3.91";"89.90";"6";"1";"0";"4";"N";"0.48";"None";"None";"3.99";"3.99";"0";"MOL";"0";"32";"6";"1";"0";"484.1419";"1.86";"NEUTRAL";"C24H30Cl2O6";"CCOC(=O)[C@@]1(OC(=O)C(Cl)Cl)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C";"QAIOVDNCIZSSSF-RFAJLIJZSA-N"
"CHEMBL1685";"DEZOCINE";"DEZOCINE|DOCOZINE|DOZOCINE|Dalgan|WY-16,225|WY-16225";"Small molecule";"4.0";"245.37";"3";"22";"3.11";"46.25";"2";"2";"0";"0";"N";"0.74";"10.43";"9.67";"3.23";"1.31";"1";"MOL";"0";"18";"2";"3";"0";"245.1780";"1.60";"BASE";"C16H23NO";"C[C@@]12CCCCC[C@@H](Cc3ccc(O)cc31)[C@@H]2N";"VTMVHDZWSFQSQP-VBNZEHGJSA-N"
"CHEMBL3707376";"CADAZOLID";"ACT-179811|CADAZOLID";"Small molecule";"3.0";"585.56";"1";"2";"3.04";"141.77";"9";"3";"1";"8";"N";"0.36";"5.87";"0.31";"2.04";"0.50";"3";"MOL";"0";"42";"11";"3";"2";"585.1923";"-0.53";"ACID";"C29H29F2N3O8";"O=C(O)c1cn(C2CC2)c2cc(N3CCC(O)(COc4ccc(N5C[C@H](CO)OC5=O)cc4F)CC3)c(F)cc2c1=O";"XWFCFMXQTBGXQW-GOSISDBHSA-N"
"CHEMBL2111081";"ALAGEBRIUM";"ALAGEBRIUM|ALAGEBRIUM CATION|ALAGEBRIUM ION";"Small molecule";"2.0";"232.33";"";"";"2.54";"20.95";"2";"0";"0";"3";"Y";"0.59";"None";"None";"-0.86";"-0.86";"2";"MOL";"0";"16";"2";"0";"0";"232.0791";"-0.56";"NEUTRAL";"C13H14NOS+";"Cc1sc[n+](CC(=O)c2ccccc2)c1C";"LYLFQLCLUXOFOL-UHFFFAOYSA-N"
"CHEMBL914";"FEXOFENADINE";"Allegra|FEXOFENADINE|Fexofenadine";"Small molecule";"4.0";"501.67";"144";"462";"5.51";"81.00";"4";"3";"2";"10";"N";"0.34";"4.04";"9.01";"2.94";"2.93";"3";"MOL";"0";"37";"5";"3";"2";"501.2879";"-0.33";"ZWITTERION";"C32H39NO4";"CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1";"RWTNPBWLLIMQHL-UHFFFAOYSA-N"
"CHEMBL1534525";"MIBEFRADIL DIHYDROCHLORIDE";"MIBEFRADIL DIHYDROCHLORIDE|MIBEFRADIL HYDROCHLORIDE|Posicor|RO 40-5967/001";"Small molecule";"4.0";"568.56";"24";"77";"5.27";"67.45";"5";"1";"1";"11";"N";"0.37";"12.54";"9.82";"5.16";"2.75";"3";"MOL";"0";"36";"6";"1";"1";"495.2897";"-0.56";"BASE";"C29H40Cl2FN3O3";"COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C.Cl.Cl";"MTJLQTFHJIHXIX-GDUXWEAWSA-N"
"CHEMBL1650443";"TRELAGLIPTIN";"SYR-472|TRELAGLIPTIN";"Small molecule";"3.0";"357.39";"16";"50";"0.53";"97.05";"7";"1";"0";"3";"N";"0.86";"None";"9.47";"1.30";"-0.73";"2";"MOL";"0";"26";"7";"2";"0";"357.1601";"-1.59";"BASE";"C18H20FN5O2";"Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2C#N)c1=O";"IWYJYHUNXVAVAA-OAHLLOKOSA-N"
"CHEMBL2106978";"POTASSIUM GLUCONATE";"D-GLUCONIC ACID POTASSIUM SALT|E-577|GLUCONIC ACID POTASSIUM SALT|INS NO.577|INS-577|KALI GLUCONICUM|KATORIN|Kaon|MONOPOTASSIUM D-GLUCONATE|POTASSIUM D-GLUCONATE|POTASSIUM GLUCONATE";"Small molecule";"4.0";"234.25";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"234.0142";"None";"None";"C6H11KO7";"O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[K+]";"HLCFGWHYROZGBI-JJKGCWMISA-M"
"CHEMBL1201794";"RIBOFLAVIN 5'-PHOSPHATE";"E101a|FLAVIN MONONUCLEOTIDE|RIBOFLAVIN 5'-PHOSPHATE|RIBOFLAVIN PHOSPHATE|VITAMIN B2 PHOSPHATE";"Small molecule";"4.0";"456.35";"10";"18";"-1.61";"208.09";"10";"6";"1";"7";"N";"0.18";"1.49";"None";"-1.04";"-5.67";"1";"MOL";"0";"31";"13";"6";"2";"456.1046";"0.25";"ACID";"C17H21N4O9P";"Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C";"FVTCRASFADXXNN-SCRDCRAPSA-N"
"CHEMBL3989830";"SIBUTRAMINE HYDROCHLORIDE";"BTS 54524|BTS-54524|Meridia|NSC-758928|SIBUTRAMINE HCL|SIBUTRAMINE HYDROCHLORIDE|SIBUTRAMINE HYDROCHLORIDE CIV|SIBUTRAMINE HYDROCHLORIDE HYDRATE|SIBUTRAMINE HYDROCHLORIDE MONOHYDRATE";"Small molecule";"4.0";"334.33";"2";"4";"4.74";"3.24";"1";"0";"0";"5";"N";"0.75";"None";"9.77";"5.20";"2.86";"1";"MOL";"0";"19";"1";"0";"0";"279.1754";"0.03";"BASE";"C17H29Cl2NO";"CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1.Cl.O";"KFNNPQDSPLWLCX-UHFFFAOYSA-N"
"CHEMBL3638051";"SULCARDINE";"";"Small molecule";"2.0";"459.61";"1";"1";"3.07";"82.11";"6";"2";"0";"9";"N";"0.60";"7.08";"9.93";"1.04";"-0.44";"2";"MOL";"0";"32";"7";"2";"0";"459.2192";"-0.86";"BASE";"C24H33N3O4S";"COc1ccc(S(=O)(=O)NCc2cc(CN3CCCC3)c(O)c(CN3CCCC3)c2)cc1";"SYZGIWXQGIBJGN-UHFFFAOYSA-N"
"CHEMBL1200614";"IOVERSOL";"IOVERSOL|MP 328|MP-328|OPTIRAY 160|OPTIRAY 240|OPTIRAY 300|OPTIRAY 320|OPTIRAY 350|Optiray";"Small molecule";"4.0";"807.11";"4";"42";"-2.02";"199.89";"9";"8";"2";"12";"N";"0.11";"11.72";"None";"-2.14";"-2.14";"1";"MOL";"0";"33";"12";"8";"3";"806.8647";"-0.40";"NEUTRAL";"C18H24I3N3O9";"O=C(NCC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(N(CCO)C(=O)CO)c1I";"AMDBBAQNWSUWGN-UHFFFAOYSA-N"
"CHEMBL1565476";"APAZONE";"AHR-3018|APAZONE|APAZONE DIHYDRATE|AZAPROPAZONE|AZAPROPAZONE DIHYDRATE|CINNOPROPAZONE|MI-85|MI-85DI|NSC-102824|PROLIXAN|RHEUMOX|RHEUMOX 600";"Small molecule";"4.0";"300.36";"14";"37";"2.06";"56.22";"4";"0";"0";"2";"N";"0.79";"5.49";"4.30";"2.47";"0.96";"1";"MOL";"0";"22";"6";"0";"0";"300.1586";"-0.32";"ACID";"C16H20N4O2";"CCCC1C(=O)N2C(N(C)C)=Nc3ccc(C)cc3N2C1=O";"MPHPHYZQRGLTBO-UHFFFAOYSA-N"
"CHEMBL3590187";"CLASCOTERONE";"BREEZULA|CB-03-01|CLASCOTERONE|CORTEXOLONE 17.ALPHA.-PROPIONATE|CORTODOXONE 17.ALPHA.-PROPIONATE|Winlevi";"Small molecule";"4.0";"402.53";"9";"79";"3.77";"80.67";"5";"1";"0";"4";"N";"0.72";"13.78";"None";"3.73";"3.73";"0";"MOL";"0";"29";"5";"1";"0";"402.2406";"1.87";"NEUTRAL";"C24H34O5";"CCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C";"GPNHMOZDMYNCPO-PDUMRIMRSA-N"
"CHEMBL18442";"PLERIXAFOR";"AMD 3100|AMD3100|JM 3100|MOZOBIL|PLERIXAFOR|PLERIXAFOR HYDROCHLORIDE|PLERIXAFOR OCTAHYDROCHLORIDE|SID 791";"Small molecule";"4.0";"502.80";"45";"377";"0.42";"78.66";"8";"6";"2";"4";"N";"0.35";"None";"10.23";"-0.43";"-8.63";"1";"MOL";"0";"36";"8";"6";"2";"502.4471";"-0.40";"BASE";"C28H54N8";"c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1";"YIQPUIGJQJDJOS-UHFFFAOYSA-N"
"CHEMBL1567328";"OMEPRAZOLE MAGNESIUM";"H 168/68 MAGNESIUM|OMEPRAZOLE (AS MAGNESIUM)|OMEPRAZOLE MAGNESIUM|OMEPRAZOLE MAGNESIUM SALT|PRILOSEC OTC|Prilosec";"Small molecule";"4.0";"713.14";"25";"36";"2.90";"83.09";"5";"1";"0";"5";"N";"0.72";"9.68";"4.77";"2.43";"2.43";"3";"MOL";"0";"24";"6";"1";"0";"345.1147";"-0.69";"NEUTRAL";"C34H36MgN6O6S2";"COc1ccc2[n-]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.COc1ccc2[n-]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.[Mg+2]";"KWORUUGOSLYAGD-UHFFFAOYSA-N"
"CHEMBL1446813";"BETAHISTINE HYDROCHLORIDE";"BETAHISTINE DIHYDROCHLORIDE|BETAHISTINE HCL|BETAHISTINE HYDROCHLORIDE|NSC-757397|PT-9|SERC-16|SERC-8|Serc";"Small molecule";"4.0";"209.12";"4";"5";"0.84";"24.92";"2";"1";"0";"3";"Y";"0.67";"None";"9.77";"0.63";"-1.68";"1";"MOL";"0";"10";"2";"1";"0";"136.1000";"-1.30";"BASE";"C8H14Cl2N2";"CNCCc1ccccn1.Cl.Cl";"XVDFMHARQUBJRE-UHFFFAOYSA-N"
"CHEMBL6995";"PRACTOLOL";"AY-21,011|AY-21011|DALZIC|ERALDIN|I.C.I. 50,172|I.C.I.-50,172|ICI-50172|PRACTOLOL|[3-(4-ACETYLAMINO-PHENOXY)-2-HYDROXY-PROPYL]-ISOPROPYL-AMMONIUM";"Small molecule";"4.0";"266.34";"33";"180";"1.38";"70.59";"4";"3";"0";"7";"N";"0.70";"None";"9.67";"0.83";"-1.39";"1";"MOL";"0";"19";"5";"3";"0";"266.1630";"-0.91";"BASE";"C14H22N2O3";"CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1";"DURULFYMVIFBIR-UHFFFAOYSA-N"
"CHEMBL489411";"AMOROLFINE";"AMOROLFINE|AMOROLFINE (AS HYDROCHLORIDE)|AMOROLFINE HCL|AMOROLFINE HYDROCHLORIDE|LOCERYL CURANAIL|Loceryl|OMICUR|RO 14-4767/000";"Small molecule";"4.0";"317.52";"16";"66";"4.66";"12.47";"2";"0";"0";"6";"N";"0.76";"None";"8.49";"5.62";"4.49";"1";"MOL";"0";"23";"2";"0";"0";"317.2719";"-0.83";"NEUTRAL";"C21H35NO";"CCC(C)(C)c1ccc(CC(C)CN2C[C@@H](C)O[C@@H](C)C2)cc1";"MQHLMHIZUIDKOO-AYHJJNSGSA-N"
"CHEMBL1621597";"IPRATROPIUM";"IPRATROPIUM|IPRATROPIUM CATION|IPRATROPIUM ION";"Small molecule";"4.0";"332.46";"16";"27";"2.85";"46.53";"3";"1";"0";"5";"N";"0.67";"None";"None";"-1.82";"-1.82";"1";"MOL";"0";"24";"4";"1";"0";"332.2220";"0.73";"NEUTRAL";"C20H30NO3+";"CC(C)[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2";"OEXHQOGQTVQTAT-BHIXFJMTSA-N"
"CHEMBL490";"PAROXETINE";"(-)3S,4R-PAROXETINE|ARKETIS|AROTIN|BESITRAM|BRL 29060|BRL-29060|CASBOL|DAPAROX|FG-7051|FROSINOR|MOTIVAN|PAROGEN|PAROXETINE|PAXPAR|Paroxetine|Paxil|Paxil [as hydrochloride]|Pexeva|XETANOR";"Small molecule";"4.0";"329.37";"192";"1088";"3.33";"39.72";"4";"1";"0";"4";"N";"0.93";"None";"9.77";"3.15";"0.83";"2";"MOL";"0";"24";"4";"1";"0";"329.1427";"-0.12";"BASE";"C19H20FNO3";"Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1";"AHOUBRCZNHFOSL-YOEHRIQHSA-N"
"CHEMBL103667";"DORAMAPIMOD";"BIRB 796 BS|BIRB-796|BIRB-796 BS|DORAMAPIMOD|Doramapimod";"Small molecule";"2.0";"527.67";"1011";"2086";"5.99";"80.65";"6";"2";"2";"7";"N";"0.31";"11.32";"6.78";"6.37";"6.28";"4";"MOL";"0";"39";"8";"2";"2";"527.2896";"-1.81";"NEUTRAL";"C31H37N5O3";"Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1";"MVCOAUNKQVWQHZ-UHFFFAOYSA-N"
"CHEMBL1742408";"OSEMOZOTAN";"MKC-242|MN-305|Osemozotan";"Small molecule";"3.0";"343.38";"2";"4";"2.61";"58.18";"6";"1";"0";"7";"N";"0.78";"None";"9.10";"2.51";"0.81";"2";"MOL";"0";"25";"6";"1";"0";"343.1420";"-0.30";"BASE";"C19H21NO5";"c1ccc2c(c1)OC[C@H](CNCCCOc1ccc3c(c1)OCO3)O2";"MEEQBDCQPIZMLY-HNNXBMFYSA-N"
"CHEMBL1743757";"VALOPICITABINE DIHYDROCHLORIDE";"NM-283 DIHYDROCHLORIDE|NM283|VALOPICITABINE DIHYDROCHLORIDE";"Small molecule";"2.0";"429.30";"5";"14";"-1.64";"162.92";"10";"4";"0";"5";"N";"0.45";"12.59";"7.48";"-1.54";"-1.88";"1";"MOL";"0";"25";"10";"6";"1";"356.1696";"1.45";"NEUTRAL";"C15H26Cl2N4O6";"CC(C)[C@H](N)C(=O)O[C@@H]1[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@]1(C)O.Cl.Cl";"XENHXZMAOSTXGD-DSMKLBDQSA-N"
"CHEMBL4065122";"FENEBRUTINIB";"FENEBRUTINIB|G-02599853|G02599853|GDC-0853|RG-7845|RG7845|RO-7010939|RO7010939";"Small molecule";"3.0";"664.81";"32";"122";"3.57";"120.99";"11";"2";"2";"7";"N";"0.31";"12.92";"6.31";"2.51";"2.47";"4";"MOL";"0";"49";"12";"2";"2";"664.3486";"-0.68";"NEUTRAL";"C37H44N8O4";"C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1";"WNEODWDFDXWOLU-QHCPKHFHSA-N"
"CHEMBL20835";"ACECLIDINE";"3-QUINUCLIDINOL ACETATE (ESTER)|3-QUINUCLIDINOL DL-FORM ACETATE (ESTER)|ACECLIDINE|ACECLIDINE HCL|ACECLIDINE HYDROCHLORIDE|Glaucostat|NSC-657843|NSC-758239";"Small molecule";"2.0";"169.22";"70";"101";"0.64";"29.54";"3";"0";"0";"1";"Y";"0.54";"None";"9.17";"0.30";"-1.48";"0";"MOL";"0";"12";"3";"0";"0";"169.1103";"1.28";"BASE";"C9H15NO2";"CC(=O)OC1CN2CCC1CC2";"WRJPSSPFHGNBMG-UHFFFAOYSA-N"
"CHEMBL221886";"SISOMICIN";"RICKAMICIN|SCH 13475|SISOMICIN|SISSOMICIN";"Small molecule";"3.0";"447.53";"135";"726";"-3.85";"213.72";"12";"8";"2";"6";"N";"0.20";"12.55";"9.59";"-4.32";"-11.46";"0";"MOL";"0";"31";"12";"12";"2";"447.2693";"1.93";"BASE";"C19H37N5O7";"CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O";"URWAJWIAIPFPJE-YFMIWBNJSA-N"
"CHEMBL3408947";"CFI-400945";"";"Small molecule";"2.0";"534.66";"43";"96";"5.73";"79.48";"5";"2";"2";"6";"N";"0.33";"13.45";"7.55";"5.42";"5.04";"4";"MOL";"0";"40";"7";"2";"2";"534.2631";"-0.14";"NEUTRAL";"C33H34N4O3";"COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5C[C@@H](C)O[C@@H](C)C5)cc4)n[nH]c3c1)C(=O)N2";"DADASRPKWOGKCU-FVTQAUBDSA-N"
"CHEMBL109831";"DEXELVUCITABINE";"DEXELVUCITABINE|DPC-817|INCB-8721|Reverset|YZ-817";"Small molecule";"2.0";"227.19";"19";"32";"-0.59";"90.37";"6";"2";"0";"2";"N";"0.66";"None";"None";"-0.81";"-0.81";"1";"MOL";"0";"16";"6";"3";"0";"227.0706";"0.69";"NEUTRAL";"C9H10FN3O3";"Nc1nc(=O)n([C@H]2C=C[C@@H](CO)O2)cc1F";"HSBKFSPNDWWPSL-CAHLUQPWSA-N"
"CHEMBL267648";"PEFLOXACIN";"1589 RB|1589-RB|EU-5306|PEFLOXACIN";"Small molecule";"4.0";"333.36";"141";"537";"1.61";"65.78";"5";"1";"0";"3";"N";"0.92";"5.50";"6.44";"0.75";"-0.02";"2";"MOL";"0";"24";"6";"1";"0";"333.1489";"-1.11";"ACID";"C17H20FN3O3";"CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21";"FHFYDNQZQSQIAI-UHFFFAOYSA-N"
"CHEMBL1200764";"METHACHOLINE CHLORIDE";"METHACHOLINE CHLORIDE|NSC-757090|Provocholine";"Small molecule";"4.0";"195.69";"17";"28";"0.64";"26.30";"2";"0";"0";"3";"Y";"0.45";"None";"None";"-3.80";"-3.80";"0";"MOL";"0";"11";"3";"0";"0";"160.1332";"1.13";"NEUTRAL";"C8H18ClNO2";"CC(=O)OC(C)C[N+](C)(C)C.[Cl-]";"JHPHVAVFUYTVCL-UHFFFAOYSA-M"
"CHEMBL23330";"TRETAZICAR";"CB-1954|NSC-115829|TRETAZICAR";"Small molecule";"2.0";"252.19";"114";"314";"0.42";"132.38";"6";"1";"0";"4";"N";"0.47";"10.98";"None";"0.64";"0.64";"1";"MOL";"0";"18";"9";"2";"0";"252.0495";"-1.41";"NEUTRAL";"C9H8N4O5";"NC(=O)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-]";"WOCXQMCIOTUMJV-UHFFFAOYSA-N"
"CHEMBL1615439";"PHENDIMETRAZINE";"NSC-169187|PHENDIMETRAZINE";"Small molecule";"4.0";"191.27";"3";"5";"2.08";"12.47";"2";"0";"0";"1";"Y";"0.67";"None";"7.28";"2.17";"1.93";"1";"MOL";"0";"14";"2";"0";"0";"191.1310";"0.49";"NEUTRAL";"C12H17NO";"C[C@H]1[C@H](c2ccccc2)OCCN1C";"MFOCDFTXLCYLKU-CMPLNLGQSA-N"
"CHEMBL70246";"ACEFYLLINE";"ACEPHYLLINE|CAFFEINE CARBOXYLIC ACID|DOXOPHYLLINE METABOLITE M2|NSC-52996";"Small molecule";"4.0";"238.20";"5";"15";"-1.48";"99.12";"7";"1";"0";"2";"N";"0.69";"3.26";"None";"-1.07";"-4.50";"2";"MOL";"0";"17";"8";"1";"0";"238.0702";"-1.22";"ACID";"C9H10N4O4";"Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O";"HCYFGRCYSCXKNQ-UHFFFAOYSA-N"
"CHEMBL74";"CROMOLYN SODIUM";"AEROCROM|ALLERCROM|ASPIRE|ASTILYN|BROL-EZE|CATACROM|CLARITEYES|CROMOGEN|CROMOGEN E-BREATHE|CROMOGLICATE SODIUM|CROMOGLYCIC ACID|CROMOLUX|CROMOLYN DISODIUM SALT|CROMOLYN SODIUM|CROMOPTIC|CROMOSOL|CROMOSOL OPTHA|CUSILYN|Crolom|Cromolyn|DISODIUM CROMOLYN|DOMINION PHARMA HAYFEVER|EYE-CROM|FPL-670|FPL.670|GLYCAVENT|GPPE SYNCRONER INHA|Gastrocrom|HAY-CROM|INTAL 5|Intal|LOMUDAL|LOMUSOL|MURINE|NALCROM|NASALCROM|NATRII CROMOGLICAS|NSC-109500|OPTICROM AQ|Opticrom|RESISTON ONE|RESISTON TREATMENT PACK|RYNACROM|RYNACROM ALLERGY|RYNACROM CO|SODIUM CROMOGLICATE|SODIUM CROMOGLYCATE|SODIUM CROMOLYN|STERI-NEB CROMOGEN|VIVICROM|VIVIDRIN|VIZ-ON";"Small molecule";"4.0";"512.33";"45";"261";"2.11";"173.71";"9";"3";"0";"8";"N";"0.35";"1.55";"None";"1.48";"-5.57";"4";"MOL";"0";"34";"11";"3";"1";"468.0693";"0.22";"ACID";"C23H14Na2O11";"O=C([O-])c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)[O-])cc(=O)c34)cccc2o1.[Na+].[Na+]";"VLARUOGDXDTHEH-UHFFFAOYSA-L"
"CHEMBL175691";"RILPIVIRINE";"EDURANT|R 278474|R-278474|R278474|RILPIVIRINE|TMC-278|TMC278";"Small molecule";"4.0";"366.43";"36";"781";"4.99";"97.42";"6";"2";"0";"5";"N";"0.62";"11.43";"4.44";"5.47";"5.47";"3";"MOL";"0";"28";"6";"2";"0";"366.1593";"-1.13";"NEUTRAL";"C22H18N6";"Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1";"YIBOMRUWOWDFLG-ONEGZZNKSA-N"
"CHEMBL698";"TETRACAINE";"AMETHOCAINE|AMETOP|Dicaine|Medihaler-Tetracaine|Metraspray|Pontocaine|TETRACAINE|Tetracaine";"Small molecule";"4.0";"264.37";"138";"706";"2.62";"41.57";"4";"1";"0";"8";"N";"0.58";"None";"8.42";"2.79";"1.74";"1";"MOL";"0";"19";"4";"1";"0";"264.1838";"-0.97";"NEUTRAL";"C15H24N2O2";"CCCCNc1ccc(C(=O)OCCN(C)C)cc1";"GKCBAIGFKIBETG-UHFFFAOYSA-N"
"CHEMBL2106195";"DEXMEDETOMIDINE HYDROCHLORIDE";"CEPEDEX|DEXDOMITOR|DEXDOR|DEXMEDETOMIDINE HCL|DEXMEDETOMIDINE HYDROCHLORIDE|IGALMI|PRECEDEX|SEDADEX|SILEO";"Small molecule";"4.0";"236.75";"28";"106";"3.18";"28.68";"1";"1";"0";"2";"N";"0.79";"None";"6.54";"3.39";"3.34";"2";"MOL";"0";"15";"2";"1";"0";"200.1313";"-0.44";"NEUTRAL";"C13H17ClN2";"Cc1cccc([C@H](C)c2c[nH]cn2)c1C.Cl";"VPNGEIHDPSLNMU-MERQFXBCSA-N"
"CHEMBL3989929";"AZELIRAGON";"AZELIRAGON|PF-04494700|TTP-488|TTP448|TTP488";"Small molecule";"3.0";"532.13";"12";"26";"8.44";"39.52";"5";"0";"2";"14";"N";"0.15";"None";"9.80";"8.22";"5.84";"4";"MOL";"0";"38";"5";"0";"2";"531.2653";"-1.21";"BASE";"C32H38ClN3O2";"CCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1";"KJNNWYBAOPXVJY-UHFFFAOYSA-N"
"CHEMBL2087361";"ICOTINIB";"BPI-2009|BPI-2009H|ICOTINIB";"Small molecule";"3.0";"391.43";"309";"330";"3.16";"74.73";"7";"1";"0";"2";"N";"0.67";"None";"4.62";"3.03";"3.03";"3";"MOL";"0";"29";"7";"1";"0";"391.1532";"-1.28";"NEUTRAL";"C22H21N3O4";"C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1";"QQLKULDARVNMAL-UHFFFAOYSA-N"
"CHEMBL3681949";"TOP-1288";"TOP-1288|TOP1288";"Small molecule";"2.0";"839.97";"4";"4";"6.88";"200.36";"12";"5";"3";"19";"N";"0.04";"7.59";"3.05";"5.24";"5.06";"5";"MOL";"0";"60";"16";"5";"3";"839.3312";"-1.40";"NEUTRAL";"C43H49N7O9S";"C#Cc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)n2)cc(C(=O)NCCOCCOCCOC)c1";"FWXVGKSWZJEPQI-UHFFFAOYSA-N"
"CHEMBL3707331";"ROLAPITANT";"ROLAPITANT|VARUBY";"Small molecule";"4.0";"500.48";"31";"114";"5.73";"50.36";"3";"2";"2";"5";"N";"0.52";"None";"8.30";"5.00";"4.05";"2";"MOL";"0";"35";"4";"2";"2";"500.1898";"-0.10";"NEUTRAL";"C25H26F6N2O2";"C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1";"FIVSJYGQAIEMOC-ZGNKEGEESA-N"
"CHEMBL3137358";"SIMEPREVIR SODIUM";"OLYSIO|SIMEPREVIR SODIUM";"Small molecule";"4.0";"771.94";"";"";"5.25";"156.89";"10";"2";"2";"8";"N";"0.29";"3.77";"1.60";"4.56";"3.61";"3";"MOL";"0";"52";"12";"2";"3";"749.2917";"-0.12";"ACID";"C38H46N5NaO7S2";"COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)[N-]S(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C.[Na+]";"LLXQGDWGCCKOQP-MVZLLIIPSA-M"
"CHEMBL2103751";"PREDNIMUSTINE";"LEO-1031|NSC-134087|NSC-171345|PREDNIMUSTINE|PREDNISOLONE CHLORAMBUCIL ESTER|STERECYT|STEREOCYT";"Small molecule";"2.0";"646.65";"1";"1";"5.42";"104.14";"7";"2";"2";"12";"N";"0.23";"12.61";"1.72";"5.87";"5.87";"1";"MOL";"0";"44";"7";"2";"2";"645.2624";"1.19";"NEUTRAL";"C35H45Cl2NO6";"C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCCc1ccc(N(CCCl)CCCl)cc1";"HFVNWDWLWUCIHC-GUPDPFMOSA-N"
"CHEMBL4297411";"OCTAHYDROAMINOACRIDINE SUCCINATE";"OCTAHYDROAMINOACRIDINE SUCCINATE|OCTOHYDROAMINOACRIDINE SUCCINATE";"Small molecule";"3.0";"320.39";"";"";"2.42";"38.91";"2";"1";"0";"0";"Y";"0.70";"None";"9.72";"2.58";"0.80";"1";"MOL";"0";"15";"2";"2";"0";"202.1470";"-0.32";"BASE";"C17H24N2O4";"Nc1c2c(nc3c1CCCC3)CCCC2.O=C(O)CCC(=O)O";"SXNZJEKZKUJFLV-UHFFFAOYSA-N"
"CHEMBL65794";"CEFPIROME";"CEFIR|CEFPIROME|HR-810 FREE BASE";"Small molecule";"4.0";"514.59";"42";"280";"-1.04";"153.92";"10";"2";"1";"7";"N";"0.21";"2.67";"3.54";"-4.02";"-3.65";"2";"MOL";"0";"35";"11";"3";"2";"514.1093";"-0.19";"ACID";"C22H22N6O5S2";"CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(N)n1";"DKOQGJHPHLTOJR-WHRDSVKCSA-N"
"CHEMBL87493";"FENFLURAMINE";"ACINO|BRABAFEN|FENFLURAMIN|FENFLURAMINE|J5.760F|OBEDREX|PESOS|PHENFLURAMINE|PONDERAX PA|ROTONDIN|S-768|Z-008|Z008|ZX-008|ZX008";"Small molecule";"4.0";"231.26";"14";"42";"3.25";"12.03";"1";"1";"0";"4";"N";"0.84";"None";"10.22";"3.47";"0.79";"1";"MOL";"0";"16";"1";"1";"0";"231.1235";"-0.98";"BASE";"C12H16F3N";"CCNC(C)Cc1cccc(C(F)(F)F)c1";"DBGIVFWFUFKIQN-UHFFFAOYSA-N"
"CHEMBL3286580";"IDALOPIRDINE";"IDALOPIRDINE|Idalopirdine|LU AE-58054|LU-AE-58054|LU-AE58054|LY-483518|LY483518|Lu AE58054|SGS-518|SGS518";"Small molecule";"3.0";"398.38";"13";"35";"4.92";"37.05";"2";"2";"0";"9";"N";"0.40";"None";"9.59";"4.80";"2.64";"3";"MOL";"0";"28";"3";"2";"0";"398.1418";"-1.25";"BASE";"C20H19F5N2O";"Fc1ccc2c(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c2c1";"YBAWYTYNMZWMMJ-UHFFFAOYSA-N"
"CHEMBL1201748";"CABAZITAXEL";"CABAZITAXEL|CABAZITAXEL ACETONATE|JEVTANA|JEVTANA KIT|Jevtana|NSC-761432|TXD 258|TXD-258|XRP 6258|XRP-6258";"Small molecule";"4.0";"835.94";"19";"35";"4.57";"202.45";"14";"3";"2";"10";"N";"0.17";"11.96";"None";"4.20";"4.20";"2";"MOL";"0";"60";"15";"3";"2";"835.3779";"1.81";"NEUTRAL";"C45H57NO14";"CO[C@H]1C(=O)[C@]2(C)[C@@H](OC)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C";"BMQGVNUXMIRLCK-OAGWZNDDSA-N"
"CHEMBL4297283";"GLYCOVIR";"GLYCOVIR|NSC-670880|SC-49483";"Small molecule";"2.0";"499.65";"";"";"3.95";"108.44";"9";"0";"0";"16";"N";"0.23";"None";"7.01";"5.17";"5.02";"0";"MOL";"0";"35";"9";"0";"0";"499.3145";"0.45";"NEUTRAL";"C26H45NO8";"CCCCN1C[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@H]1COC(=O)CCC";"MKGDNVHZSCXBKR-KYVQNOJUSA-N"
"CHEMBL4298157";"FLUBROBENGUANE F18";"(18F)LMI 1195|FLUBROBENGUANE (18F)|FLUBROBENGUANE F-18|FLUBROBENGUANE F18|LMI 1195|LMI 1195 F-18|LMI-1195 F-18";"Small molecule";"2.0";"303.17";"";"";"2.17";"71.13";"2";"3";"0";"6";"N";"0.43";"None";"11.68";"1.64";"-0.77";"1";"MOL";"0";"17";"4";"4";"0";"303.0383";"-0.76";"BASE";"C11H15BrFN3O";"N=C(N)NCc1ccc(OCCC[18F])c(Br)c1";"ZYULQCDNUYJBRI-HSGWXFLFSA-N"
"CHEMBL1200508";"IOXAGLATE MEGLUMINE";"IOXAGLATE MEGLUMINE|MEGLUMINE IOXAGLATE|MP 302 (MIXT. WITH IOXAGLATE SODIUM)|MP-302";"Small molecule";"4.0";"1464.10";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1268.5659";"None";"None";"C31H38I6N6O13";"CNC(=O)c1c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c2I)c(I)c(N(C)C(C)=O)c1I.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO";"HUHDYASLFWQVOL-WZTVWXICSA-N"
"CHEMBL3935857";"SERABELISIB";"AGN-PC-0DB6FL|INK1117|MLN-1117|MLN1117|SERABELISIB|TAK-117";"Small molecule";"2.0";"363.38";"6";"9";"2.20";"98.89";"7";"1";"0";"2";"N";"0.59";"13.86";"4.58";"0.61";"0.61";"4";"MOL";"0";"27";"8";"2";"0";"363.1331";"-1.46";"NEUTRAL";"C19H17N5O3";"Nc1nc2cc(-c3ccc4ncc(C(=O)N5CCOCC5)n4c3)ccc2o1";"BLGWHBSBBJNKJO-UHFFFAOYSA-N"
"CHEMBL424133";"LY-518674";"KB-68984|LY-518674|LY-674|LY518674";"Small molecule";"2.0";"409.49";"4";"14";"3.76";"97.47";"6";"2";"0";"9";"N";"0.56";"3.87";"0.57";"5.59";"1.61";"3";"MOL";"0";"30";"7";"2";"0";"409.2002";"-0.77";"ACID";"C23H27N3O4";"Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)nc2O)cc1";"PNHFDVSKDSLUFH-UHFFFAOYSA-N"
"CHEMBL1237021";"LURASIDONE";"LATUDA|LURASIDONE|Lurasidone";"Small molecule";"4.0";"492.69";"10";"14";"4.26";"56.75";"6";"0";"0";"5";"N";"0.58";"None";"8.50";"4.56";"3.43";"2";"MOL";"0";"35";"6";"0";"0";"492.2559";"-0.78";"NEUTRAL";"C28H36N4O2S";"O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1";"PQXKDMSYBGKCJA-CVTJIBDQSA-N"
"CHEMBL3707219";"REMETINOSTAT";"NSC-748492|REMETINOSTAT|SHP-141";"Small molecule";"2.0";"323.35";"";"";"2.22";"101.93";"6";"2";"0";"9";"N";"0.24";"8.91";"None";"2.38";"2.36";"1";"MOL";"0";"23";"7";"2";"0";"323.1369";"-0.13";"NEUTRAL";"C16H21NO6";"COC(=O)c1ccc(OC(=O)CCCCCCC(=O)NO)cc1";"XDZAHHULFQIBFE-UHFFFAOYSA-N"
"CHEMBL3833319";"REVEFENACIN";"GSK-1160724|GSK1160724|REVEFENACIN|TD-4208|YUPELRI";"Small molecule";"4.0";"597.76";"32";"76";"4.84";"108.21";"6";"2";"1";"10";"N";"0.35";"12.74";"8.65";"3.81";"1.98";"3";"MOL";"0";"44";"9";"3";"1";"597.3315";"-1.30";"BASE";"C35H43N5O4";"CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1ccc(CN2CCC(C(N)=O)CC2)cc1";"FYDWDCIFZSGNBU-UHFFFAOYSA-N"
"CHEMBL501122";"CEFTAROLINE FOSAMIL";"CEFTAROLINE FOSAMIL|CEFTAROLINE FOSAMIL ANHYDROUS|PPI-0903|TAK 599|TAK-599";"Small molecule";"4.0";"684.70";"106";"957";"-0.11";"223.24";"14";"4";"2";"11";"N";"0.07";"1.76";"0.35";"-3.71";"-6.83";"3";"MOL";"0";"43";"16";"4";"2";"684.0103";"-0.67";"ACID";"C22H21N8O8PS4";"CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nsc(NP(=O)(O)O)n1";"ZCCUWMICIWSJIX-NQJJCJBVSA-N"
"CHEMBL235668";"TIPIRACIL";"MA-1|TIPIRACIL|TPI (freebase)";"Small molecule";"4.0";"242.67";"5";"14";"0.29";"92.81";"3";"3";"0";"2";"N";"0.70";"7.28";"11.55";"-1.98";"-2.19";"1";"MOL";"0";"16";"6";"3";"0";"242.0571";"-0.66";"BASE";"C9H11ClN4O2";"N=C1CCCN1Cc1[nH]c(=O)[nH]c(=O)c1Cl";"QQHMKNYGKVVGCZ-UHFFFAOYSA-N"
"CHEMBL1200782";"DEXTROAMPHETAMINE ADIPATE";"D-AMPHETAMINE ADIPATE|DEXTROAMPHETAMINE ADIPATE|Dextroamphetamine adipate";"Small molecule";"4.0";"281.35";"";"";"1.58";"26.02";"1";"1";"0";"2";"Y";"0.65";"None";"10.01";"1.80";"-0.67";"1";"MOL";"0";"10";"1";"2";"0";"135.1048";"-0.02";"BASE";"C15H23NO4";"C[C@H](N)Cc1ccccc1.O=C(O)CCCCC(=O)O";"OFCJKOOVFDGTLY-QRPNPIFTSA-N"
"CHEMBL2104955";"BECOCALCIDIOL";"2MBisP|BECOCALCIDIOL|Becocalcidiol|DP-006|DP006|QRX 101|QRX-101";"Small molecule";"2.0";"344.54";"1";"3";"5.17";"40.46";"2";"2";"1";"3";"N";"0.69";"None";"None";"4.43";"4.43";"0";"MOL";"0";"25";"2";"2";"1";"344.2715";"2.19";"NEUTRAL";"C23H36O2";"C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)CC)CC[C@@H]23)C[C@H]1O";"QSLUXQQUPXBIHH-YHSKWIAJSA-N"
"CHEMBL2104537";"AMOPROXAN";"AMOPROXAN|CERM 730|CERM-730";"Small molecule";"4.0";"425.52";"2";"6";"2.63";"75.69";"8";"0";"0";"12";"N";"0.37";"None";"6.11";"2.93";"2.91";"1";"MOL";"0";"30";"8";"0";"0";"425.2414";"-0.31";"NEUTRAL";"C22H35NO7";"COc1cc(C(=O)OC(COCCC(C)C)CN2CCOCC2)cc(OC)c1OC";"YOKPRDAUBGOISU-UHFFFAOYSA-N"
"CHEMBL1620875";"OXOLAMINE";"AF-438 FREE BASE|AF-438 [AS CITRATE]|OKSALAMIN|OXOLAMINE|SKF 9976 FREE BASE|SKF 9976 [AS CITRATE]|SKF-9976 FREE BASE";"Small molecule";"3.0";"245.33";"2";"3";"2.62";"42.16";"4";"0";"0";"6";"N";"0.78";"None";"8.96";"3.14";"1.57";"2";"MOL";"0";"18";"4";"0";"0";"245.1528";"-2.12";"BASE";"C14H19N3O";"CCN(CC)CCc1nc(-c2ccccc2)no1";"IDCHQQSVJAAUQQ-UHFFFAOYSA-N"
"CHEMBL2103808";"EPETIRIMOD ESYLATE";"851-B|851B|EPETIRIMOD ESYLATE|EPETIRIMOD ESYLATE MONOHYDRATE|S-30563-35-65";"Small molecule";"2.0";"369.45";"";"";"2.22";"69.62";"5";"1";"0";"2";"N";"0.75";"None";"3.66";"1.82";"1.82";"3";"MOL";"0";"18";"5";"2";"0";"241.1327";"-0.90";"NEUTRAL";"C15H23N5O4S";"CC(C)Cn1cnc2c(N)nc3cccnc3c21.CCS(=O)(=O)O.O";"WGQREWBBEJMLOV-UHFFFAOYSA-N"
"CHEMBL1668019";"APLAVIROC HYDROCHLORIDE";"APLAVIROC HCL|APLAVIROC HYDROCHLORIDE|Aplaviroc hydrochloride|GW-873140A|GW873140A";"Small molecule";"3.0";"614.18";"17";"60";"4.58";"119.41";"6";"3";"1";"10";"N";"0.38";"4.30";"7.94";"1.48";"1.40";"2";"MOL";"0";"42";"9";"3";"1";"577.3152";"-0.18";"ACID";"C33H44ClN3O6";"CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl";"QNNBMSGFNQRUEH-PQQSRXGVSA-N"
"CHEMBL3311228";"OTESECONAZOLE";"OTESECONAZOLE|VIVJOA|VT-1161";"Small molecule";"4.0";"527.40";"19";"25";"4.63";"85.95";"7";"1";"1";"8";"N";"0.34";"10.65";"2.01";"4.69";"4.69";"4";"MOL";"0";"37";"7";"1";"1";"527.1192";"-1.57";"NEUTRAL";"C23H16F7N5O2";"O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1";"IDUYJRXRDSPPRC-NRFANRHFSA-N"
"CHEMBL1200463";"OXAPROZIN POTASSIUM";"DAYPRO ALTA|OXAPROZIN POTASSIUM|Oxaprozin potassium";"Small molecule";"4.0";"331.41";"";"";"4.03";"63.33";"3";"1";"0";"5";"N";"0.77";"4.95";"None";"3.46";"1.05";"3";"MOL";"0";"22";"4";"1";"0";"293.1052";"-0.33";"ACID";"C18H14KNO3";"O=C([O-])CCc1nc(-c2ccccc2)c(-c2ccccc2)o1.[K+]";"QTAQWNSMRSLSCG-UHFFFAOYSA-M"
"CHEMBL4297313";"OT-551";"OT-551";"Small molecule";"2.0";"241.33";"";"";"2.35";"49.77";"4";"1";"0";"2";"N";"0.75";"None";"2.88";"1.36";"1.36";"0";"MOL";"0";"17";"4";"1";"0";"241.1678";"0.38";"NEUTRAL";"C13H23NO3";"CC1(C)CC(OC(=O)C2CC2)CC(C)(C)N1O";"ZWEXEKJLDHNLLA-UHFFFAOYSA-N"
"CHEMBL1277001";"MIBAMPATOR";"LY 451395|LY-451395|LY451395|MIBAMPATOR|Mibampator";"Small molecule";"2.0";"438.62";"5";"8";"2.88";"92.34";"4";"2";"0";"10";"N";"0.60";"11.20";"None";"2.52";"2.52";"2";"MOL";"0";"29";"6";"2";"0";"438.1647";"-0.90";"NEUTRAL";"C21H30N2O4S2";"CC(C)S(=O)(=O)NC[C@H](C)c1ccc(-c2ccc(CCNS(C)(=O)=O)cc2)cc1";"ULRDYYKSPCRXAJ-KRWDZBQOSA-N"
"CHEMBL3301627";"TENAPANOR HYDROCHLORIDE";"AZD-1722 HYDROCHLORIDE|AZD1722|AZD1722 hydrochloride|IBSRELA|RDX-5791|RDX5791|TENAPANOR DIHYDROCHLORIDE|TENAPANOR HYDROCHLORIDE";"Small molecule";"4.0";"1217.99";"8";"50";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1142.3097";"None";"None";"C50H68Cl6N8O10S2";"CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1.Cl.Cl";"VFRAXTZDILCRKY-OWRGXFNZSA-N"
"CHEMBL2068723";"CALCIUM METRIZOATE";"CALCIUM METRIZOATE|Calcium metrizoate|METRIZOATE CALCIUM";"Small molecule";"4.0";"1293.95";"";"";"3.14";"86.71";"3";"2";"1";"3";"N";"0.50";"2.16";"None";"2.76";"-0.76";"1";"MOL";"0";"21";"6";"2";"1";"627.7853";"-0.58";"ACID";"C24H20CaI6N4O8";"CC(=O)Nc1c(I)c(C(=O)[O-])c(I)c(N(C)C(C)=O)c1I.CC(=O)Nc1c(I)c(C(=O)[O-])c(I)c(N(C)C(C)=O)c1I.[Ca+2]";"PPUUBZDQNSSJDN-UHFFFAOYSA-L"
"CHEMBL392158";"FALLYPRIDE";"FALLYPRIDE";"Small molecule";"2.0";"364.46";"7";"13";"2.99";"50.80";"4";"1";"0";"10";"N";"0.65";"13.84";"7.93";"2.80";"2.17";"1";"MOL";"0";"26";"5";"1";"0";"364.2162";"-0.70";"NEUTRAL";"C20H29FN2O3";"C=CCN1CCC[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC";"OABRYNHZQBZDMG-INIZCTEOSA-N"
"CHEMBL23261";"DARUSENTAN";"DARUSENTAN|Darusentan|HMR-4005|LU-135252";"Small molecule";"3.0";"410.43";"9";"21";"2.92";"100.00";"7";"1";"0";"9";"N";"0.57";"3.20";"0.83";"4.38";"0.94";"3";"MOL";"0";"30";"8";"1";"0";"410.1478";"-0.15";"ACID";"C22H22N2O6";"COc1cc(OC)nc(O[C@H](C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1";"FEJVSJIALLTFRP-LJQANCHMSA-N"
"CHEMBL1201083";"SODIUM IODIDE I 123";"SODIUM IODIDE (123 I)|SODIUM IODIDE (123I)|SODIUM IODIDE (123I) CAPSULES|SODIUM IODIDE I 123|SODIUM IODIDE I-123|SODIUM IODIDE I123|SODIUM IODIDE, I-123|SODIUM IODIDE,I-123|SODIUM IODIDE-123|Sodium Iodide (123I)";"Small molecule";"4.0";"145.90";"1";"2";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"149.8942";"None";"None";"INa";"[123I-].[Na+]";"FVAUCKIRQBBSSJ-VVUPZWBASA-M"
"CHEMBL3545253";"FLORTAUCIPIR F 18";"(F-18)T807|18F-AV-1451|AV-1451 F-18|FLORTAUCIPIR (18F)|FLORTAUCIPIR F 18|FLORTAUCIPIR F-18|FLORTAUCIPIR F18|LY-3191748|LY3191748|T-807 F-18|T807 F-18|TAUVID|[F-18]T807";"Small molecule";"4.0";"262.28";"";"";"3.92";"41.57";"2";"1";"0";"1";"N";"0.53";"13.03";"8.13";"2.84";"2.23";"4";"MOL";"0";"20";"3";"1";"0";"263.0859";"-0.60";"NEUTRAL";"C16H10FN3";"[18F]c1ccc(-c2ccc3c(c2)[nH]c2ccncc23)cn1";"GETAAWDSFUCLBS-SJPDSGJFSA-N"
"CHEMBL2004297";"SULFIRAM";"MONOSULFIRAM|NSC-36731|SULFIRAM|SULFIRAME|TETMOSOL";"Small molecule";"4.0";"264.49";"59";"60";"2.97";"6.48";"3";"0";"0";"4";"N";"0.72";"None";"None";"3.57";"3.57";"0";"MOL";"0";"15";"2";"0";"0";"264.0789";"-0.84";"None";"C10H20N2S3";"CCN(CC)C(=S)SC(=S)N(CC)CC";"CTPKSRZFJSJGML-UHFFFAOYSA-N"
"CHEMBL3786673";"EDASALONEXENT";"CAT 1004|CAT-1004|EDASALONEXENT";"Small molecule";"3.0";"490.69";"8";"45";"6.72";"78.43";"3";"3";"1";"18";"N";"0.16";"8.19";"None";"7.39";"7.33";"1";"MOL";"0";"36";"5";"3";"1";"490.3195";"0.18";"NEUTRAL";"C31H42N2O3";"CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCNC(=O)c1ccccc1O";"JQLBBYLGWHUHRW-KUBAVDMBSA-N"
"CHEMBL658";"SUFENTANIL";"IDS-NS-001|R 30,730|R-30730|SUFENTANIL|SUFENTANYL|Sufentanil";"Small molecule";"4.0";"386.56";"20";"102";"4.21";"32.78";"4";"0";"0";"8";"N";"0.68";"None";"8.86";"3.61";"2.13";"2";"MOL";"0";"27";"4";"0";"0";"386.2028";"-1.18";"BASE";"C22H30N2O2S";"CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1";"GGCSSNBKKAUURC-UHFFFAOYSA-N"
"CHEMBL4760665";"PF-06865571";"PF-06865571";"Small molecule";"2.0";"407.43";"18";"58";"2.64";"108.35";"8";"1";"0";"7";"N";"0.64";"13.16";"4.21";"1.02";"1.02";"3";"MOL";"0";"30";"9";"1";"0";"407.1594";"-1.23";"NEUTRAL";"C21H21N5O4";"CCOc1cccnc1Oc1cncc(-c2ncc(C(=O)N[C@H]3CCOC3)cn2)c1";"UKBQFBRPXKGJPY-INIZCTEOSA-N"
"CHEMBL1721885";"SU-014813";"SU-014813|SU-14813";"Small molecule";"2.0";"442.49";"477";"1056";"1.69";"106.69";"5";"4";"0";"6";"N";"0.51";"11.46";"6.55";"1.36";"1.31";"2";"MOL";"0";"32";"8";"4";"0";"442.2016";"-1.19";"NEUTRAL";"C23H27FN4O4";"Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1";"CTNPALGJUAXMMC-PMFHANACSA-N"
"CHEMBL288470";"AMINOPYRINE";"4-DIMETHYLAMINOANTIPYRINE|AMIDAZOPHENE|AMIDOPYRAZOLINE|AMIDOPYRINE|AMINOPHENAZONE|AMINOPYRINE|Aminopyrine|BRUFANEUXOL|DEREUMA|FEBRON|ITAMIDONE|MAMALLET A|NETSUSARIN|NSC-4993";"Small molecule";"4.0";"231.30";"38";"140";"1.55";"30.17";"4";"0";"0";"2";"N";"0.78";"None";"3.66";"1.15";"1.15";"2";"MOL";"0";"17";"4";"0";"0";"231.1372";"-1.31";"NEUTRAL";"C13H17N3O";"Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C";"RMMXTBMQSGEXHJ-UHFFFAOYSA-N"
"CHEMBL1200366";"CEPHALEXIN HYDROCHLORIDE";"CEFALEXIN HYDROCHLORIDE|CEPHALEXIN HCL|CEPHALEXIN HYDROCHLORIDE|Keftab|LY-061188|LY061188";"Small molecule";"4.0";"401.87";"";"";"0.44";"112.73";"5";"3";"0";"4";"N";"0.68";"3.26";"7.23";"-2.14";"-2.50";"1";"MOL";"0";"24";"7";"4";"0";"347.0940";"0.27";"ACID";"C16H20ClN3O5S";"CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1.Cl.O";"YHJDZIQOCSDIQU-OEDJVVDHSA-N"
"CHEMBL91704";"K-777";"APC-3316|CRA-3316|K-1177|K-11777|K-777|K1177|SLV 213|SLV-213|SLV213";"Small molecule";"2.0";"574.75";"24";"120";"3.66";"98.82";"5";"2";"1";"11";"N";"0.36";"13.99";"7.02";"3.96";"3.81";"3";"MOL";"0";"41";"8";"2";"1";"574.2614";"-0.50";"NEUTRAL";"C32H38N4O4S";"CN1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](/C=C/S(=O)(=O)c2ccccc2)CCc2ccccc2)CC1";"RHJLQMVZXQKJKB-FPHSVDBKSA-N"
"CHEMBL2110659";"APLINDORE";"APLINDORE";"Small molecule";"2.0";"310.35";"";"";"2.11";"59.59";"4";"2";"0";"4";"N";"0.91";"12.39";"8.69";"2.01";"0.70";"2";"MOL";"0";"23";"5";"2";"0";"310.1317";"-0.24";"BASE";"C18H18N2O3";"O=C1Cc2c(ccc3c2O[C@@H](CNCc2ccccc2)CO3)N1";"DYJIKHYBKVODAC-ZDUSSCGKSA-N"
"CHEMBL2103831";"NAPROXCINOD";"AR-P900758XX|AZD-3582|AZD3582|HCT 3012|HCT-3012|NAPROXCINOD|NAPROXEN-N-BUTYL NITRATE|NITRONAPROXEN";"Small molecule";"3.0";"347.37";"4";"20";"3.48";"87.90";"6";"0";"0";"9";"N";"0.30";"None";"None";"3.72";"3.72";"2";"MOL";"0";"25";"7";"0";"0";"347.1369";"-0.32";"NEUTRAL";"C18H21NO6";"COc1ccc2cc([C@H](C)C(=O)OCCCCO[N+](=O)[O-])ccc2c1";"AKFJWRDCWYYTIG-ZDUSSCGKSA-N"
"CHEMBL1201038";"ACRISORCIN";"ACRISORCIN|Akrinol|NSC-758691|SCH 7056|SCH-7056";"Small molecule";"4.0";"388.51";"24";"34";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"388.2151";"None";"None";"C25H28N2O2";"CCCCCCc1ccc(O)cc1O.Nc1c2ccccc2nc2ccccc12";"YZODJQFXMFEJRM-UHFFFAOYSA-N"
"CHEMBL3181832";"METHICILLIN SODIUM";"BRL-1241|CELBENIN|METHICILLIN SODIUM|METHICILLIN SODIUM ANHYDROUS|METICILLIN SODIUM|METICILLIN SODIUM MONOHYDRATE|NSC-757091|SODIUM METHICILLIN|SQ 16,123|SQ-16123|Staphcillin|X-1497";"Small molecule";"4.0";"420.42";"3";"8";"0.95";"105.17";"6";"2";"0";"5";"N";"0.73";"2.96";"None";"0.79";"-2.69";"1";"MOL";"0";"26";"8";"2";"0";"380.1042";"0.43";"ACID";"C17H21N2NaO7S";"COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].O.[Na+]";"NRZPASQBOYNGHR-HWROMZCQSA-M"
"CHEMBL1200951";"FLUPHENAZINE ENANTHATE";"FLUFENAN|FLUPHENAZINE|FLUPHENAZINE ENANTATE|FLUPHENAZINE ENANTHATE|FLUPHENAZINE MALEATE|FLUPHENAZINI ENANTAS|MODITEN ENANT|PROLIXIN ENANTHATE|Prolixin|SQ 16,114|SQ 16144";"Small molecule";"4.0";"549.70";"4";"22";"6.83";"36.02";"6";"0";"2";"12";"N";"0.21";"None";"7.48";"6.89";"6.54";"2";"MOL";"0";"38";"5";"0";"2";"549.2637";"-1.00";"NEUTRAL";"C29H38F3N3O2S";"CCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1";"LRWSFOSWNAQHHW-UHFFFAOYSA-N"
"CHEMBL4297517";"MAVACAMTEN";"CAMZYOS|MAVACAMTEN|MYK-461|SAR-439152";"Small molecule";"4.0";"273.34";"5";"8";"2.29";"66.89";"4";"2";"0";"4";"N";"0.90";"10.70";"None";"2.21";"2.21";"2";"MOL";"0";"20";"5";"2";"0";"273.1477";"-1.12";"NEUTRAL";"C15H19N3O2";"CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O";"RLCLASQCAPXVLM-NSHDSACASA-N"
"CHEMBL4297501";"AFABICIN";"AFABICIN";"Small molecule";"2.0";"485.43";"";"";"3.15";"133.41";"6";"2";"0";"7";"N";"0.39";"0.45";"2.86";"0.75";"-1.13";"3";"MOL";"0";"34";"10";"2";"0";"485.1352";"-0.36";"ACID";"C23H24N3O7P";"Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3COP(=O)(O)O)oc2ccccc12";"HFYMDQMXVPJNTH-VQHVLOKHSA-N"
"CHEMBL435128";"CAPRAVIRINE";"CAPRAVIRINE|S-1153";"Small molecule";"2.0";"451.38";"9";"43";"5.50";"83.03";"6";"1";"1";"7";"N";"0.51";"None";"5.47";"4.86";"4.86";"3";"MOL";"0";"29";"6";"2";"1";"450.0684";"-1.06";"NEUTRAL";"C20H20Cl2N4O2S";"CC(C)c1nc(COC(N)=O)n(Cc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1";"YQXCVAGCMNFUMQ-UHFFFAOYSA-N"
"CHEMBL397647";"JNJ-17166864";"";"Small molecule";"2.0";"408.35";"16";"25";"5.00";"38.33";"2";"1";"1";"5";"N";"0.71";"None";"None";"0.01";"0.01";"2";"MOL";"0";"27";"4";"1";"1";"407.1288";"-1.17";"NEUTRAL";"C21H25Cl2N2O2+";"C[N+](C)(Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)C1CCOCC1";"BXCVNDLGUWFNBK-UHFFFAOYSA-O"
"CHEMBL440464";"(+/-)NICOTINE";"(+/-)NICOTINE";"Small molecule";"2.0";"162.24";"21";"39";"1.85";"16.13";"2";"0";"0";"1";"Y";"0.63";"None";"8.58";"1.16";"-0.04";"1";"MOL";"0";"12";"2";"0";"0";"162.1157";"-0.41";"BASE";"C10H14N2";"CN1CCCC1c1cccnc1";"SNICXCGAKADSCV-UHFFFAOYSA-N"
"CHEMBL3545235";"SIMOTINIB";"SIM-6802|SIMOTINIB";"Small molecule";"3.0";"500.96";"";"";"4.39";"77.97";"8";"1";"1";"7";"N";"0.51";"None";"6.95";"4.60";"4.47";"3";"MOL";"0";"35";"8";"1";"1";"500.1627";"-0.94";"NEUTRAL";"C25H26ClFN4O4";"COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CC2(CC2)C2(C1)OCCO2";"OXWUWXCJDBRCCG-UHFFFAOYSA-N"
"CHEMBL3904602";"LEROCICLIB";"G1T-38|G1T38|G1T38 FREE BASE|LEROCICLIB";"Small molecule";"3.0";"474.61";"12";"20";"3.50";"91.21";"8";"2";"0";"4";"N";"0.60";"11.59";"8.19";"3.51";"2.65";"3";"MOL";"0";"35";"9";"2";"0";"474.2856";"-1.00";"NEUTRAL";"C26H34N8O";"CC(C)N1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1";"YPJRHEKCFKOVRT-UHFFFAOYSA-N"
"CHEMBL3707392";"ELECLAZINE";"ELECLAZINE|GS-6615";"Small molecule";"3.0";"415.37";"21";"110";"4.08";"64.55";"5";"0";"0";"4";"N";"0.64";"None";"0.60";"4.35";"4.35";"3";"MOL";"0";"30";"6";"0";"0";"415.1144";"-1.07";"NEUTRAL";"C21H16F3N3O3";"O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1";"YNUAEEJQYHYLMS-UHFFFAOYSA-N"
"CHEMBL3945728";"ELCUBRAGISTAT";"ABX-1431|ABX1431|ELCUBRAGISTAT";"Small molecule";"2.0";"507.40";"23";"79";"5.05";"36.02";"4";"0";"2";"4";"N";"0.53";"None";"6.37";"4.97";"4.93";"1";"MOL";"0";"34";"5";"0";"2";"507.1568";"-1.11";"NEUTRAL";"C20H22F9N3O2";"O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCCC2)CC1";"SQZJGTOZFRNWCX-UHFFFAOYSA-N"
"CHEMBL3545059";"ALISKIREN FUMARATE";"ALISKIREN FUMARATE|ALISKIREN HEMIFUMARATE|NSC-759185|SPP-100B|SPP100|TEKTURNA";"Small molecule";"4.0";"1219.61";"15";"253";"3.29";"146.13";"7";"4";"1";"19";"N";"0.19";"None";"9.57";"3.12";"1.00";"1";"MOL";"0";"39";"9";"6";"2";"551.3934";"0.21";"BASE";"C64H110N6O16";"COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC.COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC.O=C(O)/C=C/C(=O)O";"KLRSDBSKUSSCGU-KRQUFFFQSA-N"
"CHEMBL3099551";"CMX-2043";"(R)-LIP-L-GLU-L-ALA-OH|CMX-2043|LIP-EA|R-LIP-EA-OH";"Small molecule";"2.0";"406.53";"1";"1";"1.64";"132.80";"6";"4";"0";"12";"N";"0.28";"3.50";"None";"0.69";"-5.66";"0";"MOL";"0";"26";"8";"4";"0";"406.1232";"0.39";"ACID";"C16H26N2O6S2";"C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCCC[C@@H]1CCSS1)C(=O)O";"MQXRTCVZPIHBLD-TUAOUCFPSA-N"
"CHEMBL3989640";"MAGNESIUM GLUCONATE";"Almora|E-580(MAGNESIUM GLUCONATE)|INS NO.580(MAGNESIUM GLUCONATE)|INS-580(MAGNESIUM GLUCONATE)|MAGNESIUM (AS GLUCONATE)|MAGNESIUM GLUCONATE|MAGNESIUM GLUCONATE,DIHYDRATE|MAGNESIUM GLUCONICUM";"Small molecule";"4.0";"450.63";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"414.0860";"None";"None";"C12H26MgO16";"O.O.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Mg+2]";"HJWFTNWQKDPLAS-SYAJEJNSSA-L"
"CHEMBL1201786";"LAPYRIUM";"LAPYRIUM CATION|LAPYRIUM ION|Lapyrium";"Small molecule";"4.0";"363.52";"";"";"3.55";"59.28";"3";"1";"0";"15";"N";"0.29";"12.73";"None";"0.16";"0.16";"1";"MOL";"0";"26";"5";"1";"0";"363.2642";"-0.40";"NEUTRAL";"C21H35N2O3+";"CCCCCCCCCCCC(=O)OCCNC(=O)C[n+]1ccccc1";"UGJWZYARKOFRDB-UHFFFAOYSA-O"
"CHEMBL223402";"RSV-604";"A-60444|RSV 604|RSV-604|RSV604";"Small molecule";"2.0";"388.40";"22";"91";"3.76";"82.59";"3";"3";"0";"3";"N";"0.64";"11.23";"0.40";"4.08";"4.08";"3";"MOL";"0";"29";"6";"3";"0";"388.1336";"-0.86";"NEUTRAL";"C22H17FN4O2";"O=C(Nc1ccccc1F)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O";"MTPVBMVUENFFLL-HXUWFJFHSA-N"
"CHEMBL475534";"NITRENDIPINE";"BAY E 5009|BAY-E-5009|BAYOTENSIN|Baypress|DEITEN|NIDREL|NITRENDIPINE|NITREPIN|NSC-758466";"Small molecule";"4.0";"360.37";"198";"1120";"2.57";"107.77";"7";"1";"0";"5";"N";"0.49";"None";"None";"2.17";"2.17";"1";"MOL";"0";"26";"8";"1";"0";"360.1321";"-0.95";"NEUTRAL";"C18H20N2O6";"CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1";"PVHUJELLJLJGLN-UHFFFAOYSA-N"
"CHEMBL2105131";"MEFRUSIDE";"BAY 1500|BAY-1500|BAYCARON|MEFRUSIDE";"Small molecule";"4.0";"382.89";"3";"6";"1.18";"106.77";"5";"1";"0";"5";"N";"0.82";"8.68";"None";"0.94";"0.92";"1";"MOL";"0";"23";"7";"2";"0";"382.0424";"-1.36";"NEUTRAL";"C13H19ClN2O5S2";"CN(CC1(C)CCCO1)S(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1";"SMNOERSLNYGGOU-UHFFFAOYSA-N"
"CHEMBL1190199";"ASIMADOLINE";"ASIMADOLINE|EMD-61753";"Small molecule";"3.0";"414.55";"8";"12";"4.08";"43.78";"3";"1";"0";"7";"N";"0.63";"None";"8.17";"3.99";"3.15";"3";"MOL";"0";"31";"4";"1";"0";"414.2307";"-0.54";"NEUTRAL";"C27H30N2O2";"CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1";"JHLHNYVMZCADTC-LOSJGSFVSA-N"
"CHEMBL2028661";"AZILSARTAN MEDOXOMIL";"AR-14|AZILSARTAN MEDOXOMIL|EDARBI|IPREZIV|TAK 491|TAK-491";"Small molecule";"4.0";"568.54";"1";"2";"4.71";"155.59";"11";"1";"2";"9";"N";"0.24";"5.91";"1.48";"6.03";"5.19";"6";"MOL";"0";"42";"12";"1";"2";"568.1594";"-0.73";"ACID";"C30H24N4O8";"CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1";"QJFSABGVXDWMIW-UHFFFAOYSA-N"
"CHEMBL4297279";"EC-17";"EC 17|EC-17|EC17 (FOLATE-FITC)|FOLATE-FITC|FOLATE-FLUORESCEIN CONJUGATE";"Small molecule";"2.0";"872.88";"";"";"3.03";"310.33";"15";"9";"3";"13";"N";"0.06";"3.60";"2.12";"2.06";"-1.13";"6";"MOL";"0";"63";"20";"11";"3";"872.2337";"-0.45";"ACID";"C42H36N10O10S";"NC(=O)CC[C@@H](C(=O)O)N(CCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1";"ZMTAPBHUSYTHBY-PMERELPUSA-N"
"CHEMBL4303323";"ACALISIB";"ACALISIB|Acalisib|CAL-120|CAL120|GS-9820|GS9820";"Small molecule";"2.0";"401.41";"6";"11";"3.36";"101.38";"7";"2";"0";"4";"N";"0.48";"9.86";"3.25";"2.84";"2.84";"5";"MOL";"0";"30";"8";"2";"0";"401.1400";"-1.31";"NEUTRAL";"C21H16FN7O";"C[C@H](Nc1ncnc2[nH]cnc12)c1nc2ccc(F)cc2c(=O)n1-c1ccccc1";"DOCINCLJNAXZQF-LBPRGKRZSA-N"
"CHEMBL1330792";"ACETARSONE";"ACETARSOL|ACETARSONE|GYNOPLIX|NSC-13160|S.V.C.|Stovarsol";"Small molecule";"4.0";"275.09";"88";"127";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"274.9775";"None";"None";"C8H10AsNO5";"CC(=O)Nc1cc([As](=O)(O)O)ccc1O";"ODFJOVXVLFUVNQ-UHFFFAOYSA-N"
"CHEMBL2106424";"MECRYLATE";"ARON ALPHA A|CYANOACRYLATE|MECRILATE|MECRYLATE|METHYL CYANOACRYLATE";"Small molecule";"3.0";"111.10";"";"";"0.24";"50.09";"3";"0";"0";"1";"Y";"0.28";"None";"None";"0.72";"0.72";"0";"MOL";"0";"8";"3";"0";"0";"111.0320";"0.07";"None";"C5H5NO2";"C=C(C#N)C(=O)OC";"MWCLLHOVUTZFKS-UHFFFAOYSA-N"
"CHEMBL4297344";"OBEFAZIMOD";"ABX 464|ABX-464|ABX464|OBEFAZIMOD|SPL-464";"Small molecule";"2.0";"338.72";"9";"10";"5.53";"34.15";"3";"1";"1";"3";"N";"0.68";"None";"3.78";"6.20";"6.20";"3";"MOL";"0";"23";"3";"1";"1";"338.0434";"-1.55";"NEUTRAL";"C16H10ClF3N2O";"FC(F)(F)Oc1ccc(Nc2ccc3cccc(Cl)c3n2)cc1";"OZOGDCZJYVSUBR-UHFFFAOYSA-N"
"CHEMBL3989805";"ELZASONAN HYDROCHLORIDE";"CP-448,187-01|CP-448187-01|ELZASONAN HCL|ELZASONAN HYDROCHLORIDE|Elzasonan Hydrochloride";"Small molecule";"2.0";"484.88";"";"";"4.87";"26.79";"4";"0";"0";"3";"N";"0.63";"None";"7.79";"4.55";"4.01";"2";"MOL";"0";"29";"4";"0";"0";"447.0939";"-1.47";"NEUTRAL";"C22H24Cl3N3OS";"CN1CCN(c2ccccc2/C=C2\SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1.Cl";"NMTRXBJYASHMND-UXTSPRGOSA-N"
"CHEMBL4297624";"BISEGLIPTIN";"BISEGLIPTIN|KRP-104";"Small molecule";"2.0";"351.42";"";"";"1.69";"82.43";"5";"1";"0";"5";"N";"0.76";"None";"9.46";"0.80";"-1.24";"0";"MOL";"0";"25";"6";"1";"0";"351.1958";"-0.28";"BASE";"C18H26FN3O3";"CCOC(=O)C12CCC(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)(CC1)CC2";"AKFNKZFJBFQFAA-DIOPXHOYSA-N"
"CHEMBL3707220";"ICOSABUTATE";"ICOSABUTATE|NST-4016|PRB-01022|PRC-4016";"Small molecule";"2.0";"374.57";"";"";"6.79";"46.53";"2";"1";"1";"17";"N";"0.23";"4.26";"None";"7.32";"4.33";"0";"MOL";"0";"27";"3";"1";"1";"374.2821";"0.88";"ACID";"C24H38O3";"CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CC)C(=O)O";"VOGXDRFFBBLZBT-AAQCHOMXSA-N"
"CHEMBL3137335";"TRANSCROCETINATE SODIUM";"DISODIUM TRANS-CROCETINATE|TRANS SODIUM CROCETINATE|TRANSCROCETINATE SODIUM|TSC";"Small molecule";"3.0";"372.37";"";"";"4.61";"74.60";"2";"2";"0";"8";"N";"0.50";"4.41";"None";"4.40";"-0.87";"0";"MOL";"0";"24";"4";"2";"0";"328.1675";"1.36";"ACID";"C20H22Na2O4";"CC(/C=C/C=C(\C)C(=O)[O-])=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)[O-].[Na+].[Na+]";"RMDMBHQVNHQDDD-VFWKRBOSSA-L"
"CHEMBL2104045";"CINOXATE";"CINOXATE";"Small molecule";"4.0";"250.29";"1";"1";"2.29";"44.76";"4";"0";"0";"7";"N";"0.42";"None";"None";"2.67";"2.67";"1";"MOL";"0";"18";"4";"0";"0";"250.1205";"-0.16";"NEUTRAL";"C14H18O4";"CCOCCOC(=O)/C=C/c1ccc(OC)cc1";"CMDKPGRTAQVGFQ-RMKNXTFCSA-N"
"CHEMBL485629";"MK-0873";"MK-0873|MK0873";"Small molecule";"2.0";"422.44";"17";"32";"2.31";"90.93";"5";"1";"0";"3";"N";"0.31";"None";"1.94";"1.98";"1.98";"4";"MOL";"0";"32";"7";"1";"0";"422.1379";"-1.32";"NEUTRAL";"C25H18N4O3";"O=C(NC1CC1)c1cn(-c2cccc(C#Cc3ccc[n+]([O-])c3)c2)c2ncccc2c1=O";"JJWKQXNHYDJXKF-UHFFFAOYSA-N"
"CHEMBL361497";"ARTESUNATE";".ALPHA.-ARTESUNIC ACID|ARTESUNATE|ARTESUNATUM|ARTESUNIC ACID|Arsumax|DIHYDROQINGHAOSU HEMISUCCINATE|LJPC-0118|NSC-712571|PLASMOTRIN|QINGHAOZHI|SAPHNATE|ZYSUNATE";"Small molecule";"4.0";"384.43";"103";"799";"2.60";"100.52";"7";"1";"0";"4";"N";"0.58";"3.77";"None";"3.10";"-0.17";"0";"MOL";"0";"27";"8";"1";"0";"384.1784";"3.15";"ACID";"C19H28O8";"C[C@H]1[C@H](OC(=O)CCC(=O)O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3";"FIHJKUPKCHIPAT-AHIGJZGOSA-N"
"CHEMBL3990276";"TALC";"";"Small molecule";"4.0";"361.25";"2";"4";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"359.8069";"None";"None";"Mg3O11Si4";"O=[Mg].O=[Mg].O=[Mg].O=[Si]=O.O=[Si]=O.O=[Si]=O.O=[Si]=O";"XBPUDTAATCFDRE-UHFFFAOYSA-N"
"CHEMBL1200589";"CEFOTIAM HYDROCHLORIDE";"ABBOTT-48999|CEFOTIAM DIHYDROCHLORIDE|CEFOTIAM HCL|CEFOTIAM HEXETIL HYDROCHLORIDE|CEFOTIAM HYDROCHLORIDE|CGP-14221/E|Ceradon|NSC-758164|Pansporin|SCE 963|SCE-963";"Small molecule";"4.0";"562.10";"20";"35";"-0.65";"172.46";"13";"3";"2";"10";"N";"0.26";"2.84";"8.34";"-3.09";"-3.11";"2";"MOL";"0";"34";"13";"4";"2";"525.1035";"-1.77";"ACID";"C18H24ClN9O4S3";"CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1.Cl";"SVSFIELZISOJDT-XRZFDKQNSA-N"
"CHEMBL225411";"GW842166X";"GW 842166|GW 842166X|GW-842,166X|GW-842166|GW842166|GW842166X";"Small molecule";"2.0";"449.26";"14";"67";"4.70";"76.14";"5";"2";"0";"5";"N";"0.69";"10.78";"None";"4.14";"4.14";"2";"MOL";"0";"29";"6";"2";"0";"448.0681";"-1.73";"NEUTRAL";"C18H17Cl2F3N4O2";"O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)nc1C(F)(F)F";"TWQYWUXBZHPIIV-UHFFFAOYSA-N"
"CHEMBL32800";"FENOTEROL";"AIRUM|BERODUAL|BERODUAL N|BEROTEC|BEROTEC 100|BEROTEC 200|Berotec [as hydrobromide]|DOSBEROTEC|DUOVENT|FENOTEROL|FENOTEROL HBR|FENOTEROL HYDROBROMIDE|NSC-757811|PARTUSISTEN|TH 1165A|TH 1165A FREE BASE|TH 1165A [AS HYDROBROMIDE SALT]|TH-1165|TH-1165A|TH-1165A FREE BASE";"Small molecule";"4.0";"303.36";"41";"95";"2.06";"92.95";"5";"5";"0";"6";"N";"0.56";"8.85";"9.63";"1.47";"0.33";"2";"MOL";"0";"22";"5";"5";"0";"303.1471";"0.43";"BASE";"C17H21NO4";"CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1";"LSLYOANBFKQKPT-UHFFFAOYSA-N"
"CHEMBL19019";"NALTREXONE";"Celupan|EN-1639A|EN-1639A FREE BASE|EN-1639A [AS HYDROCHLORIDE]|NALTREXONE|NSC-758439|Revia|Trexal|Trexan|Vivitrol";"Small molecule";"4.0";"341.41";"149";"988";"1.53";"70.00";"5";"2";"0";"2";"N";"0.85";"10.11";"8.88";"1.36";"0.13";"1";"MOL";"0";"25";"5";"2";"0";"341.1627";"1.72";"BASE";"C20H23NO4";"O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5";"DQCKKXVULJGBQN-XFWGSAIBSA-N"
"CHEMBL172513";"CARNITINE";"CARNITINE|CARNITINE CHLORIDE|CARNITINE DL-FORM|NSC-757390|NSC-759132";"Small molecule";"3.0";"161.20";"16";"44";"-1.81";"60.36";"3";"1";"0";"4";"N";"0.49";"4.20";"None";"-4.89";"-4.12";"0";"MOL";"0";"11";"4";"1";"0";"161.1052";"0.61";"ACID";"C7H15NO3";"C[N+](C)(C)CC(O)CC(=O)[O-]";"PHIQHXFUZVPYII-UHFFFAOYSA-N"
"CHEMBL535";"SUNITINIB";"NSC-736511|NSC-750690|SU-011248|SU-11248|SU011248|SUNITINIB|SUTENT|Sutent";"Small molecule";"4.0";"398.48";"1204";"3872";"3.33";"77.23";"3";"3";"0";"7";"N";"0.63";"11.46";"9.04";"2.93";"1.28";"2";"MOL";"0";"29";"6";"3";"0";"398.2118";"-1.21";"BASE";"C22H27FN4O2";"CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C";"WINHZLLDWRZWRT-ATVHPVEESA-N"
"CHEMBL2103846";"ULIPRISTAL";"ULIPRISNIL|ULIPRISTAL|ULIPRISTAL ACETATE ULIPRISTAL";"Small molecule";"4.0";"433.59";"2";"3";"4.97";"57.61";"4";"1";"0";"3";"N";"0.73";"12.70";"4.89";"4.18";"4.18";"1";"MOL";"0";"32";"4";"1";"0";"433.2617";"1.19";"NEUTRAL";"C28H35NO3";"CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C";"HKDLNTKNLJPAIY-WKWWZUSTSA-N"
"CHEMBL940";"GABAPENTIN";"CI-945|DM-1796|GABAPENTIN|GOE 3450|GOE-3450|GRALISE|NSC-742194|NSC-759254|Neurontin";"Small molecule";"4.0";"171.24";"144";"1106";"1.37";"63.32";"2";"2";"0";"3";"N";"0.67";"4.63";"9.91";"-1.27";"-1.27";"0";"MOL";"0";"12";"3";"3";"0";"171.1259";"0.69";"ZWITTERION";"C9H17NO2";"NCC1(CC(=O)O)CCCCC1";"UGJMXCAKCUNAIE-UHFFFAOYSA-N"
"CHEMBL1696";"DESIPRAMINE HYDROCHLORIDE";"18-8181|DESIPRAMINE HCL|DESIPRAMINE HYDROCHLORIDE|DMI|EX 4355|EX-4355|G-35020|JB-8181|NSC-114901|Norpramin|PERTOFRAN|PERTOFRANE|RMI 9,384A|RMI-9384A";"Small molecule";"4.0";"302.85";"43";"118";"3.53";"15.27";"2";"1";"0";"4";"N";"0.85";"None";"10.02";"3.90";"1.37";"2";"MOL";"0";"20";"2";"1";"0";"266.1783";"-0.44";"BASE";"C18H23ClN2";"CNCCCN1c2ccccc2CCc2ccccc21.Cl";"XAEWZDYWZHIUCT-UHFFFAOYSA-N"
"CHEMBL1396";"VARENICLINE";"CP-526,555|CP-526555|Chantix|VARENICLINE";"Small molecule";"4.0";"211.27";"28";"198";"1.80";"37.81";"3";"1";"0";"0";"Y";"0.72";"None";"9.73";"1.01";"-1.27";"2";"MOL";"0";"16";"3";"1";"0";"211.1109";"0.25";"BASE";"C13H13N3";"c1cnc2cc3c(cc2n1)C1CNCC3C1";"JQSHBVHOMNKWFT-UHFFFAOYSA-N"
"CHEMBL1200397";"BUTENAFINE HYDROCHLORIDE";"BUTENAFINE HCL|BUTENAFINE HYDROCHLORIDE|KP-363|LOTRIMIN ULTRA|MENTAX-TC|Mentax";"Small molecule";"4.0";"353.94";"12";"16";"5.77";"3.24";"1";"0";"1";"4";"N";"0.59";"None";"9.06";"6.17";"4.51";"3";"MOL";"0";"24";"1";"0";"1";"317.2143";"-1.16";"BASE";"C23H28ClN";"CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12.Cl";"LJBSAUIFGPSHCN-UHFFFAOYSA-N"
"CHEMBL286738";"IROSUSTAT";"667 COUMATE|667-COUMATE|BN 83495|BN-83495|BN83495|IROSUSTAT|STX 64|STX-64|STX64";"Small molecule";"2.0";"309.34";"24";"79";"1.64";"99.60";"5";"1";"0";"2";"N";"0.67";"10.65";"None";"1.99";"1.99";"2";"MOL";"0";"21";"6";"2";"0";"309.0671";"-0.30";"NEUTRAL";"C14H15NO5S";"NS(=O)(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCCC3";"DSLPMJSGSBLWRE-UHFFFAOYSA-N"
"CHEMBL1200963";"BIMATOPROST";"AGN 192024|AGN-192024|BIMATOPROST|DURYSTA|LATISSE|Lumigan|PROSTAMIDE";"Small molecule";"4.0";"415.57";"10";"25";"3.15";"89.79";"4";"4";"0";"12";"N";"0.31";"None";"None";"2.63";"2.63";"1";"MOL";"0";"30";"5";"4";"0";"415.2723";"1.01";"NEUTRAL";"C25H37NO4";"CCNC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O";"AQOKCDNYWBIDND-FTOWTWDKSA-N"
"CHEMBL444186";"RAZOXANE";"ICI 59118|ICI-59118|ICRF 159|ICRF-159|NSC-129943|RAZOXANE";"Small molecule";"4.0";"268.27";"88";"94";"-2.71";"98.82";"6";"2";"0";"3";"N";"0.54";"11.20";"3.20";"-2.65";"-2.65";"0";"MOL";"0";"19";"8";"2";"0";"268.1172";"-0.48";"NEUTRAL";"C11H16N4O4";"CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1";"BMKDZUISNHGIBY-UHFFFAOYSA-N"
"CHEMBL2111101";"PIMAVANSERIN";"PIMAVANSERIN";"Small molecule";"4.0";"427.56";"39";"1076";"4.67";"44.81";"3";"1";"0";"8";"N";"0.67";"None";"8.44";"4.01";"2.93";"2";"MOL";"0";"31";"5";"1";"0";"427.2635";"-1.63";"NEUTRAL";"C25H34FN3O2";"CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1";"RKEWSXXUOLRFBX-UHFFFAOYSA-N"
"CHEMBL1331216";"HYOSCYAMINE";"(-)-ATROPINE|(-)-HYOSCYAMINE|(S)-(-)-HYOSCYAMINE|ATROPINE, (S)-|BELLAFOLINE|CYSTOSPAZ|DATURINE|DUBOISINE|HYOSCYAMINE|HYOSCYAMINUM|L-HYOSCYAMINE|NSC-757064";"Small molecule";"4.0";"289.37";"14";"18";"1.93";"49.77";"4";"1";"0";"4";"N";"0.86";"None";"9.39";"1.57";"-0.41";"1";"MOL";"0";"21";"4";"1";"0";"289.1678";"0.79";"BASE";"C17H23NO3";"CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2";"RKUNBYITZUJHSG-FXUDXRNXSA-N"
"CHEMBL3833333";"NABIXIMOLS";"CANNABINOIDS|GW 1000|GW 1000-02|GW-1000|NABIDIOLEX|NABIXIMOLS|SAB 378|SAB-378|Sativex|TETRANABINEX";"Small molecule";"3.0";"628.94";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"628.4492";"None";"None";"C42H60O4";"C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O.CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21";"SSNHGLKFJISNTR-DYSNNVSPSA-N"
"CHEMBL1950576";"DIHYDROSTREPTOMYCIN";"ABIOCINE|DIHYDROSTREPTOMYCIN|Dihydrostreptomycin|STREPTOMYCIN, DIHYDRO-|VIBRIOMYCIN";"Small molecule";"4.0";"583.60";"3";"20";"-7.95";"334.59";"15";"15";"3";"9";"N";"0.09";"11.91";"11.20";"-7.35";"-12.52";"0";"MOL";"0";"40";"19";"17";"3";"583.2813";"1.67";"BASE";"C21H41N7O12";"CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O";"ASXBYYWOLISCLQ-HZYVHMACSA-N"
"CHEMBL1489254";"TRIACETIN";"E-1518|E1518|EASTMAN Triacetin|ESTOL 1581|Enzactin|FEMA NO. 2007|GLYCERYL TRIACETATE|GLYCERYLTRIACETATE|INS NO.1518|INS-1518|NSC-4796|TRIACETIN|UJOSTABIL";"Small molecule";"2.0";"218.21";"117";"552";"0.04";"78.90";"6";"0";"0";"5";"N";"0.48";"None";"None";"-0.52";"-0.52";"0";"MOL";"0";"15";"6";"0";"0";"218.0790";"1.12";"NEUTRAL";"C9H14O6";"CC(=O)OCC(COC(C)=O)OC(C)=O";"URAYPUMNDPQOKB-UHFFFAOYSA-N"
"CHEMBL2074655";"TETRAHYDROFOLATE";"TETRAHYDROFOLATE";"Small molecule";"3.0";"445.44";"1";"1";"-0.28";"211.56";"9";"8";"1";"9";"N";"0.25";"3.31";"5.33";"-3.35";"-8.04";"2";"MOL";"0";"32";"13";"9";"2";"445.1710";"0.37";"ACID";"C19H23N7O6";"Nc1nc(=O)c2c([nH]1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2";"MSTNYGQPCMXVAQ-NEPJUHHUSA-N"
"CHEMBL1370";"BUDESONIDE";"AIRCORT|BUDEFLAM AQUANASE|BUDELIN NOVOLIZER|BUDENOFALK|BUDESONIDE|CORTIMENT|DUORESP SPIROMAX|ENTOCORT|ENTOCORT CR|ENTOCORT EC|MAP-0010|MAP0010|NSC-757788|ORTIKOS|PREFERID|PULMAXAN|PULMICORT FLEXHALER|PULMICORT L.S.|PULMICORT RESPULES|Pulmicort|R01AD05|RHINOCORT ALLERGY|RHINOCORT AQUA|RHINOCORT AQUA 64|Rhinocort|S-1320|SYMBICORT|TARPEYO|UCERIS";"Small molecule";"4.0";"430.54";"161";"545";"2.72";"93.06";"6";"2";"0";"4";"N";"0.71";"13.75";"None";"2.73";"2.73";"0";"MOL";"0";"31";"6";"2";"0";"430.2355";"2.47";"NEUTRAL";"C25H34O6";"CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1";"VOVIALXJUBGFJZ-KWVAZRHASA-N"
"CHEMBL355200";"ENILURACIL";"776-C-85|776C85|ENILURACIL";"Small molecule";"3.0";"136.11";"4";"12";"-0.96";"65.72";"2";"2";"0";"0";"N";"0.45";"8.54";"None";"-0.82";"-0.85";"1";"MOL";"0";"10";"4";"2";"0";"136.0273";"-0.73";"NEUTRAL";"C6H4N2O2";"C#Cc1c[nH]c(=O)[nH]c1=O";"JOZGNYDSEBIJDH-UHFFFAOYSA-N"
"CHEMBL15770";"SULINDAC";"ARTHROCINE|ARTRIBID|Clinoril|MK-231|NSC-757344|SULINDAC";"Small molecule";"4.0";"356.42";"211";"3385";"4.37";"60.36";"2";"1";"0";"4";"N";"0.83";"4.09";"None";"2.93";"-0.18";"2";"MOL";"0";"25";"3";"1";"0";"356.0882";"-0.29";"ACID";"C20H17FO3S";"CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc([S+](C)[O-])cc1";"MLKXDPUZXIRXEP-MFOYZWKCSA-N"
"CHEMBL1231840";"CARBON MONOXIDE";"CARBON MONOXIDE|CARBON OXIDE (CO)|CARBONEUM OXYGENISATUM";"Small molecule";"3.0";"28.01";"1";"3";"-0.04";"19.90";"0";"0";"0";"0";"Y";"0.26";"None";"None";"-3.96";"-3.96";"0";"MOL";"0";"2";"1";"0";"0";"27.9949";"1.59";"NEUTRAL";"CO";"[C-]#[O+]";"UGFAIRIUMAVXCW-UHFFFAOYSA-N"
"CHEMBL232202";"ARBUTIN";"ARBUTIN|ARBUTINUM|ARBUTOSIDE|NSC-4036|URSIN";"Small molecule";"2.0";"272.25";"35";"224";"-1.43";"119.61";"7";"5";"0";"3";"N";"0.46";"9.82";"None";"-0.90";"-0.90";"1";"MOL";"0";"19";"7";"5";"0";"272.0896";"2.00";"NEUTRAL";"C12H16O7";"OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O";"BJRNKVDFDLYUGJ-RMPHRYRLSA-N"
"CHEMBL3833334";"PAPAVERETUM";"OMNOPON-SCOPOLAMINE|PAPAVERETUM";"Small molecule";"4.0";"1033.49";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"923.4357";"None";"None";"C55H64Cl3N3O10";"CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.COc1ccc2c3c1OC1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314.Cl.Cl.Cl";"LGFMXOTUSSVQJV-LYAFVJFSSA-N"
"CHEMBL1201770";"METHYLNALTREXONE BROMIDE";"METHYLNALTREXONE BROMIDE|MOA-728|MRZ 2663BR|MRZ-2663BR|N-METHYLNALTREXONE BROMIDE|NALTREXONE METHOBROMIDE|NALTREXONE METHYLBROMIDE|RELISTOR";"Small molecule";"4.0";"436.35";"8";"24";"1.67";"66.76";"4";"2";"0";"2";"N";"0.79";"9.90";"None";"-2.49";"-2.34";"1";"MOL";"0";"26";"5";"2";"0";"356.1856";"1.89";"NEUTRAL";"C21H26BrNO4";"C[N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.[Br-]";"IFGIYSGOEZJNBE-KNLJMPJLSA-N"
"CHEMBL4298126";"VON WILLEBRAND FACTOR HUMAN";"HUMAN VON WILLEBRAND FACTOR|VON WILLEBRAND FACTOR|VON WILLEBRAND FACTOR (HUMAN)|VON WILLEBRAND FACTOR HUMAN|VON WILLEBRAND FACTOR, HUMAN|VON WILLEBRAND'S FACTOR";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297977";"HAEMOPHILUS INFLUENZAE TYPE B STRAIN 20752 CAPSULAR POLYSACCHARIDE TETANUS TOXOID CONJUGATE ANTIGEN";"HAEMOPHILUS INFLUENZAE TYPE B STRAIN 20752 CAPSULAR POLYSACCHARIDE TETANUS TOXOID CONJUGATE ANTIGEN|HIBERIX";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108233";"COCOA";"COCOA";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108696";"WHEAT BRAN";"AE-WHEAT BRAN|COMMON WHEAT BRAN|FOOD - PLANT SOURCE, WHEAT BRAN|TRITICUM (WHEAT FIBRE)|TRITICUM AESTIVUM BRAN|TRITICUM AESTIVUM SEED HUSK|TRITICUM HYBERNUM BRAN|TRITICUM MACHA BRAN|TRITICUM SATIVUM BRAN|TRITICUM SPHAEROCOCCUM BRAN|TRITICUM VULGARE (WHEAT) BRAN|WHEAT BRAN|WHEAT BRAN FIBER|WHEAT BRAN, CRUDE|WHEAT BRAN,CRUDE";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL243712";"AMISULPRIDE";"AMINOSULTOPRIDE|AMISULPRIDE|APD-421|APD421|BARHEMSYS|DAN-2163|DENIBAN|NSC-760085|SOCIAN|SOLIAN|SOLIAN 100|SOLIAN 200|SOLIAN 400|SOLIAN 50|SULAMID";"Small molecule";"4.0";"369.49";"43";"94";"1.29";"101.73";"6";"2";"0";"7";"N";"0.70";"None";"7.05";"0.25";"0.09";"1";"MOL";"0";"25";"7";"3";"0";"369.1722";"-1.38";"NEUTRAL";"C17H27N3O4S";"CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC";"NTJOBXMMWNYJFB-UHFFFAOYSA-N"
"CHEMBL3137355";"VEPOLOXAMER";"KOLLIPHOR P 188|KOLLIPHOR P188|LUTROL F 68|LUTROL F68|MST-188|PLURACARE F 68|PLURONIC F-68|PLURONIC F68|PLURONIC F68LF|POLOXALKOL|POLOXAMER - 188|POLOXAMER 188|POLOXAMER 188LF|POLOXAMER-188|POLYKOL|VEPOLOXAMER";"Small molecule";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2109211";"MEASLES VIRUS VACCINE LIVE";"Attenuvax|MEASLES VACCINE (LIVE)|MEASLES VACCINE LIVE|MEASLES VIRUS LIVE ANTIGEN|MEASLES VIRUS LIVE ANTIGEN, A|MEASLES VIRUS VACCINE LIVE|MEASLES VIRUS VACCINE, LIVE|MEASLES, LIVE ATTENUATED|MEASLES-K";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108774";"PLATELET CONCENTRATE";"PLATELET CONCENTRATE";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1200749";"LEVOBUPIVACAINE HYDROCHLORIDE";"BUPIVACAINE (-)-FORM HYDROCHLORIDE|CHIROCAINE|Chirocaine|LEVOBUPIVAC|LEVOBUPIVACAINE HCL|LEVOBUPIVACAINE HYDROCHLORIDE";"Small molecule";"4.0";"324.90";"2";"13";"3.90";"32.34";"2";"1";"0";"5";"N";"0.89";"13.62";"8.00";"4.52";"3.82";"1";"MOL";"0";"21";"3";"1";"0";"288.2202";"-1.36";"NEUTRAL";"C18H29ClN2O";"CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C.Cl";"SIEYLFHKZGLBNX-NTISSMGPSA-N"
"CHEMBL421701";"DITHIAZANINE IODIDE";"Abminthic|DITHIAZANINE IODIDE|Dithiazanine iodide|NSC-221154";"Small molecule";"4.0";"518.49";"52";"83";"6.25";"7.12";"3";"0";"1";"5";"N";"0.37";"None";"None";"2.52";"2.52";"3";"MOL";"0";"27";"2";"0";"1";"391.1297";"-0.83";"NEUTRAL";"C23H23IN2S2";"CCN1/C(=C/C=C/C=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]";"MNQDKWZEUULFPX-UHFFFAOYSA-M"
"CHEMBL1201101";"TESTOSTERONE CYPIONATE";"Andro-Cyp|DepAndro|Depo-Testadiol|Depo-testosterone|Depotest|NSC-9157|TESTOSTERONE 17.BETA.-CYCLOPENTANEPROPIONATE|TESTOSTERONE CIPIONATE|TESTOSTERONE CYCLOPENTYLPROPIONATE|TESTOSTERONE CYPIONATE|TESTOSTERONE CYPIONATE CIII|Testosterone";"Small molecule";"4.0";"412.61";"1";"18";"6.40";"43.37";"3";"0";"1";"4";"N";"0.50";"None";"None";"6.11";"6.11";"0";"MOL";"0";"30";"3";"0";"1";"412.2977";"1.78";"NEUTRAL";"C27H40O3";"C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1";"HPFVBGJFAYZEBE-ZLQWOROUSA-N"
"CHEMBL571";"KETOPROFEN";"(RS)-KETOPROFEN|19583RP|ACTRON KETOPROFEN|ALRHEUMAT|ANEOL|AXORID|Actron|CAPISTEN|FENOKET 200|HYDRATROPIC ACID, M-BENZOYL-|IDEA-033|ISO-K|JOMETHID XL|KETOCID 200|KETONAL|KETOPROFEN|KETORIN|KETOTARD 200 XL|KETOVAIL|KETOZIP 200 XL|LARAFEN|LARAFEN CR|NEXCEDE|NSC-758144|ORUDIS 100|ORUDIS KT|ORUVAIL 100|ORUVAIL 150|ORUVAIL 200|ORUVAIL IM|Orudis|Oruvail|POWERGEL|R.P. 19,583|R.P. 19583|RP-19583|RU-4733|SECTOR|TILOKET|TILOKET CR|VALKET 200 RETARD";"Small molecule";"4.0";"254.29";"222";"1136";"3.11";"54.37";"2";"1";"0";"4";"N";"0.85";"3.88";"None";"3.61";"0.39";"2";"MOL";"0";"19";"3";"1";"0";"254.0943";"-0.08";"ACID";"C16H14O3";"CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1";"DKYWVDODHFEZIM-UHFFFAOYSA-N"
"CHEMBL444814";"L-CITRULLINE";"CITRULLINE|L-CITRULLINE|NSC-27425";"Small molecule";"3.0";"175.19";"7";"99";"-1.15";"118.44";"3";"4";"0";"5";"N";"0.39";"2.27";"9.23";"-3.93";"-3.94";"0";"MOL";"0";"12";"6";"6";"1";"175.0957";"0.24";"ZWITTERION";"C6H13N3O3";"NC(=O)NCCC[C@H](N)C(=O)O";"RHGKLRLOHDJJDR-BYPYZUCNSA-N"
"CHEMBL2107334";"DISUFENTON SODIUM";"2,4-DISULFONYL PNB|CEROVIVE|DISUFENTON SODIUM|DISUFENTON SODIUM SALT|HPN-07|NXY-059|OKN-007";"Small molecule";"3.0";"381.34";"1";"4";"0.91";"134.81";"5";"2";"0";"3";"N";"0.27";"-2.87";"None";"-2.08";"-4.81";"1";"MOL";"0";"21";"8";"2";"0";"337.0290";"-0.56";"ACID";"C11H13NNa2O7S2";"CC(C)(C)[N+]([O-])=Cc1ccc(S(=O)(=O)[O-])cc1S(=O)(=O)[O-].[Na+].[Na+]";"XLZOVRYBVCMCGL-UHFFFAOYSA-L"
"CHEMBL370753";"OPIPRAMOL";"NSC-169867|OPIPRAMOL|OPIPRAMOL DURA";"Small molecule";"3.0";"363.50";"16";"42";"3.31";"29.95";"4";"1";"0";"6";"N";"0.85";"None";"7.86";"3.24";"2.65";"2";"MOL";"0";"27";"4";"1";"0";"363.2311";"-0.52";"NEUTRAL";"C23H29N3O";"OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1";"YNZFUWZUGRBMHL-UHFFFAOYSA-N"
"CHEMBL1255";"FORMALDEHYDE";"DOWLING'S|E240|FORMALDEHYDE|FORMALDEHYDE SOLUTION|FORMALIN|FORMALINUM|FORMIC ALDEHYDE|Formaldehyde|LYSOFORM|NSC-298885|OXYMETHYLENE|PARAFORM|SUPERLYSOFORM|VERACUR";"Small molecule";"4.0";"30.03";"12";"19";"-0.18";"17.07";"1";"0";"0";"0";"Y";"0.36";"None";"None";"-0.47";"-0.47";"0";"MOL";"0";"2";"1";"0";"0";"30.0106";"0.41";"None";"CH2O";"C=O";"WSFSSNUMVMOOMR-UHFFFAOYSA-N"
"CHEMBL1245";"TRIMETHAPHAN CAMSYLATE";"Arfonad|NU-2222|TRIMETAPHAN CAMSILATE|TRIMETAPHAN CAMSYLATE|TRIMETHAPHAN CAMPHORSULFONATE|TRIMETHAPHAN CAMSYLATE|Trimethaphan Camsylate";"Small molecule";"4.0";"596.82";"4";"12";"3.66";"23.55";"1";"0";"0";"4";"N";"0.60";"None";"None";"2.32";"2.32";"2";"MOL";"0";"26";"3";"0";"0";"365.1682";"-0.17";"NEUTRAL";"C32H40N2O5S2";"CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1";"HALWUDBBYKMYPW-UHFFFAOYSA-M"
"CHEMBL1419";"SIBUTRAMINE";"BUTRAMIN|CF-ALLI|MEDARIA|RACEMIC SIBUTRAMINE|REDUCTIL|SIBUTRAMINE|Sibutramine";"Small molecule";"4.0";"279.86";"129";"596";"4.74";"3.24";"1";"0";"0";"5";"N";"0.75";"None";"9.77";"5.20";"2.86";"1";"MOL";"0";"19";"1";"0";"0";"279.1754";"0.03";"BASE";"C17H26ClN";"CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1";"UNAANXDKBXWMLN-UHFFFAOYSA-N"
"CHEMBL679";"EPINEPHRINE";"(-)-(R)-EPINEPHRINE|(-)-EPINEPHRINE|ADREN CO|ADRENACLICK|ADRENALINE|ADRENALINUM|ANA-GUARD|ANAPEN|ANAPHYLACTIC SHOCK DRUG KIT|ASMA-VYDRIN|ASTHMAHALER|AUVI-Q|Adrenalin|Ana-Kit|BRONKAID MIST|BROVON|EMERADE|EPI E Z PEN JR|EPINEPHRINE|EPINEPHRINE (COPACKAGED)|EPINEPHRINE HCL|EPINEPHRINE HYDROCHLORIDE|EPINEPHRINUM|EPIPEN E Z PEN|EPIPEN JR|EPIPEN JR.|EPPY|Epinephrine|Epipen|GLAUPOSINE|GPPE INH SOLN|JEXT|L-EPINEPHRINE HYDROCHLORIDE|LEVO-METHYLAMINOETHANOLCATECHOL|MEDIHALER-EPI|NEPHRIDINE|NSC-62786|PRIMATENE|PRIMATENE MIST|RACEPINEFRINE HYDROCHLORIDE, (R)-|RACEPINEFRINE, (R)-|RIDDOBRON|RIDDOFAN|RYBARVIN|SIMPLENE|SOLN MADE TO RYBARVIN FOR|SUS-PHRINE SULFITE FREE|SUS-PHRINE SULPHITE-FREE|SUSPHRINE|SYMJEPI|Sus-Phrine|Sus-phrine sulfite-free|TONOGEN|TWINJECT|TWINJECT 0.15|TWINJECT 0.3";"Small molecule";"4.0";"183.21";"197";"2011";"0.35";"72.72";"4";"4";"0";"3";"N";"0.51";"9.69";"8.91";"-0.43";"-1.63";"1";"MOL";"0";"13";"4";"4";"0";"183.0895";"1.12";"BASE";"C9H13NO3";"CNC[C@H](O)c1ccc(O)c(O)c1";"UCTWMZQNUQWSLP-VIFPVBQESA-N"
"CHEMBL1201150";"SUMATRIPTAN SUCCINATE";"ALSUMA|GR 43175C|GR-43175C|IMIGRAN|IMIGRAN 50|IMIGRAN RADIS|IMIGRAN RECOVERY|IMIGRAN SUBJECT|IMITREX STATDOSE|Imitrex|MIGRAITAN|MIGRALEVE ULTRA|NSC-760362|ONZETRA XSAIL|SUMATRIPTAN (AS SUCCINATE)|SUMATRIPTAN GALPHARM|SUMATRIPTAN SUCCINATE|SUMAVEL DOSEPRO|TREXIMET|ZECUITY|ZEMBRACE SYMTOUCH";"Small molecule";"4.0";"413.50";"11";"15";"1.32";"65.20";"3";"2";"0";"6";"N";"0.84";"11.24";"9.54";"0.74";"-1.24";"2";"MOL";"0";"20";"5";"2";"0";"295.1354";"-1.10";"BASE";"C18H27N3O6S";"CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1.O=C(O)CCC(=O)O";"PORMUFZNYQJOEI-UHFFFAOYSA-N"
"CHEMBL1632";"CEPHALOTHIN SODIUM";"38253|Averon|CEFALOTIN SODIUM|CEPHALOTHIN SODIUM|CEPHALOTHIN SODIUM SALT|Cefalotin|Cephalothin|Keflin|NSC-756667|SODIUM CEPHALOTHIN|Seffin|Synclotin|Toricelocin";"Small molecule";"4.0";"418.43";"34";"54";"0.59";"113.01";"7";"2";"0";"6";"N";"0.53";"3.43";"None";"0.02";"-3.38";"1";"MOL";"0";"26";"8";"2";"0";"396.0450";"-0.37";"ACID";"C16H15N2NaO6S2";"CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1.[Na+]";"VUFGUVLLDPOSBC-XRZFDKQNSA-M"
"CHEMBL1201775";"SAPROPTERIN DIHYDROCHLORIDE";"BIOPTEN|DAPROPTERIN HYDROCHLORIDE|KUVAN|PHENOPTIN|SAPROPTERIN DIHYDROCHLORIDE|SAPROPTERIN HYDROCHLORIDE|SUN-0588|SUN-0588 (SHIRATORI)|T-1401|T1401|T1401 (BIOMARIN)";"Small molecule";"4.0";"314.17";"2";"5";"-1.70";"136.29";"7";"6";"1";"2";"N";"0.36";"7.82";"0.82";"-2.32";"-2.44";"1";"MOL";"0";"17";"8";"7";"1";"241.1175";"1.12";"NEUTRAL";"C9H17Cl2N5O3";"C[C@H](O)[C@H](O)[C@H]1CNc2[nH]c(N)nc(=O)c2N1.Cl.Cl";"RKSUYBCOVNCALL-NTVURLEBSA-N"
"CHEMBL3348861";"AMPELOPSIN";"AMPELOPSIN|AMPELOPTIN|Ampelopsin|DIHYDROMYRICETIN|MYRICELINE SPE|TELOCAPIL";"Small molecule";"2.0";"320.25";"14";"26";"0.89";"147.68";"8";"6";"1";"1";"N";"0.42";"7.72";"None";"1.51";"1.34";"2";"MOL";"0";"23";"8";"6";"1";"320.0532";"2.27";"NEUTRAL";"C15H12O8";"O=C1c2c(O)cc(O)cc2O[C@H](c2cc(O)c(O)c(O)c2)[C@H]1O";"KJXSIXMJHKAJOD-LSDHHAIUSA-N"
"CHEMBL1201115";"ESMOLOL HYDROCHLORIDE";"ASL-8052|Brevibloc|ESMOLOL HCL|ESMOLOL HYDROCHLORIDE";"Small molecule";"4.0";"331.84";"12";"26";"1.53";"67.79";"5";"2";"0";"9";"N";"0.68";"None";"9.67";"1.82";"-0.40";"1";"MOL";"0";"21";"5";"2";"0";"295.1784";"-0.24";"BASE";"C16H26ClNO4";"COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1.Cl";"GEKNCWBANDDJJL-UHFFFAOYSA-N"
"CHEMBL1908365";"MALTOSE";"MALTOSE|MALTOSE ANHYDROUS|MALTOSE, UNSPECIFIED FORM|NSC-760396";"Small molecule";"3.0";"342.30";"4";"16";"-5.40";"189.53";"11";"8";"2";"4";"N";"0.24";"11.25";"None";"-4.70";"-4.70";"0";"MOL";"0";"23";"11";"8";"2";"342.1162";"2.42";"NEUTRAL";"C12H22O11";"OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O";"GUBGYTABKSRVRQ-QUYVBRFLSA-N"
"CHEMBL705";"ALITRETINOIN";"9-CIS RETINOIC ACID|9-CIS-RETINOIC ACID|AGN 192013|AGN-192013|ALITRETINOIN|ALRT-1057|ALRT1057|BAL-4079|LG-100057|LG100057|LGD-1057|LGD1057|NSC-659772|Panretin|RETINOIC ACID 9-CIS-FORM|TOCTINO";"Small molecule";"4.0";"300.44";"56";"262";"5.60";"37.30";"1";"1";"1";"5";"N";"0.53";"4.76";"None";"5.01";"2.42";"0";"MOL";"0";"22";"2";"1";"1";"300.2089";"2.31";"ACID";"C20H28O2";"CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC1";"SHGAZHPCJJPHSC-ZVCIMWCZSA-N"
"CHEMBL1201236";"CARBIDOPA";"CARBIDOPA|Lodosyn";"Small molecule";"4.0";"226.23";"51";"113";"-0.05";"115.81";"5";"5";"0";"4";"N";"0.28";"2.35";"5.66";"-1.21";"-2.53";"1";"MOL";"0";"16";"6";"6";"1";"226.0954";"0.66";"ACID";"C10H14N2O4";"C[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)O";"TZFNLOMSOLWIDK-JTQLQIEISA-N"
"CHEMBL1200449";"TRIAMCINOLONE DIACETATE";"ARISTOCORT FORTE|Aristocort|Kenacort|NSC-757356|Orion|Polcortolon|TRIAMCINOLONE 16,21-DIACETATE|TRIAMCINOLONE DIACETATE|Tedarol";"Small molecule";"4.0";"478.51";"9";"13";"1.76";"127.20";"8";"2";"0";"4";"N";"0.59";"11.73";"None";"1.12";"1.12";"0";"MOL";"0";"34";"8";"2";"0";"478.2003";"2.05";"NEUTRAL";"C25H31FO8";"CC(=O)OCC(=O)[C@@]1(O)[C@H](OC(C)=O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C";"XGMPVBXKDAHORN-RBWIMXSLSA-N"
"CHEMBL2107214";"IOMEPROL";"E-7337|E7337|IOMEPROL|IOMERON 300";"Small molecule";"3.0";"777.09";"";"";"-1.38";"179.66";"8";"7";"2";"10";"N";"0.14";"11.73";"None";"-1.45";"-1.45";"1";"MOL";"0";"31";"11";"7";"3";"776.8541";"-0.33";"NEUTRAL";"C17H22I3N3O8";"CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I";"NJKDOADNQSYQEV-UHFFFAOYSA-N"
"CHEMBL1324714";"CYCLIZINE HYDROCHLORIDE";"CYCLIZINE HCL|CYCLIZINE HYDROCHLORIDE|MARZINE|NSC-169102";"Small molecule";"4.0";"302.85";"8";"8";"3.02";"6.48";"2";"0";"0";"3";"N";"0.84";"None";"8.20";"3.55";"2.68";"2";"MOL";"0";"20";"2";"0";"0";"266.1783";"-0.90";"NEUTRAL";"C18H23ClN2";"CN1CCN(C(c2ccccc2)c2ccccc2)CC1.Cl";"UKPBEPCQTDRZSE-UHFFFAOYSA-N"
"CHEMBL334533";"DEXANABINOL";"11-OH-THC|DEXANABINOL|Dexanabinol|HU-210|HU-211|PA-50211|PRS-211007|PRS-211007-000|SINNABIDOL";"Small molecule";"3.0";"386.58";"5";"15";"6.22";"49.69";"3";"2";"1";"7";"N";"0.43";"9.98";"None";"6.14";"6.14";"1";"MOL";"0";"28";"3";"2";"1";"386.2821";"1.93";"NEUTRAL";"C25H38O3";"CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(CO)C[C@H]21";"SSQJFGMEZBFMNV-PMACEKPBSA-N"
"CHEMBL1200853";"DYDROGESTERONE";"DUPHASTON|DUPHASTON-HRT|DYDROGESTERONE|Gynorest|ISOPREGNENONE|NSC-92336";"Small molecule";"4.0";"312.45";"9";"27";"4.50";"34.14";"2";"0";"0";"1";"N";"0.71";"None";"None";"3.79";"3.79";"0";"MOL";"0";"23";"2";"0";"0";"312.2089";"2.57";"NEUTRAL";"C21H28O2";"CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C";"JGMOKGBVKVMRFX-HQZYFCCVSA-N"
"CHEMBL189171";"ACEMETACIN";"ACEMETACIN|EMFLEX|NSC-757413|RANTUDIL";"Small molecule";"4.0";"415.83";"122";"670";"3.47";"94.83";"6";"1";"0";"6";"N";"0.62";"3.25";"None";"3.15";"-0.28";"3";"MOL";"0";"29";"7";"1";"0";"415.0823";"-0.72";"ACID";"C21H18ClNO6";"COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1";"FSQKKOOTNAMONP-UHFFFAOYSA-N"
"CHEMBL37390";"PROXYPHYLLINE";"PROXYPHYLLINE|THEAN";"Small molecule";"4.0";"238.25";"12";"22";"-1.19";"82.05";"7";"1";"0";"2";"N";"0.71";"None";"None";"-0.82";"-0.82";"2";"MOL";"0";"17";"7";"1";"0";"238.1066";"-0.98";"NEUTRAL";"C10H14N4O3";"CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C";"KYHQZNGJUGFTGR-UHFFFAOYSA-N"
"CHEMBL46740";"BAZEDOXIFENE";"BAZEDOXIFENE";"Small molecule";"4.0";"470.61";"39";"1113";"6.33";"57.86";"5";"2";"1";"7";"N";"0.33";"9.62";"9.08";"6.00";"4.72";"4";"MOL";"0";"35";"5";"2";"1";"470.2569";"-0.65";"BASE";"C30H34N2O3";"Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12";"UCJGJABZCDBEDK-UHFFFAOYSA-N"
"CHEMBL534";"KETOTIFEN";"(R)-Ketotifen|KETOTIFEN|Ketotifen";"Small molecule";"4.0";"309.43";"163";"500";"4.01";"20.31";"3";"0";"0";"0";"N";"0.73";"12.67";"7.15";"3.35";"3.16";"2";"MOL";"0";"22";"2";"0";"0";"309.1187";"-0.01";"NEUTRAL";"C19H19NOS";"CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1";"ZCVMWBYGMWKGHF-UHFFFAOYSA-N"
"CHEMBL3544947";"BURAPITANT";"BURAPITANT|Burapitant|SSR-240600|SSR240600|SSR240600C";"Small molecule";"2.0";"682.53";"";"";"6.94";"75.87";"4";"1";"2";"8";"N";"0.31";"None";"9.08";"6.34";"4.65";"2";"MOL";"0";"45";"6";"2";"2";"681.1960";"-0.74";"BASE";"C31H35Cl2F6N3O3";"CC(C)(C(N)=O)C1CCN(CCC2(c3ccc(Cl)c(Cl)c3)CN(C(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCO2)CC1";"ZLNYUCXXSDDIFU-UHFFFAOYSA-N"
"CHEMBL1201191";"LEVOCETIRIZINE";"(-)-CETIRIZINE|(R)-CETIRIZINE|CETIRIZINE (R)-FORM|CETIRIZINE, (-)-|CETIRIZINE, (R)-|LEVOCETIRIZINE|XAZAL|XYZAL";"Small molecule";"4.0";"388.90";"19";"22";"3.15";"53.01";"4";"1";"0";"8";"N";"0.70";"3.59";"7.42";"0.87";"0.65";"2";"MOL";"0";"27";"5";"1";"0";"388.1554";"-1.21";"ACID";"C21H25ClN2O3";"O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1";"ZKLPARSLTMPFCP-OAQYLSRUSA-N"
"CHEMBL574";"P-TOLUENESULFONAMIDE";"NSC-9908|P-METHYLBENZENESULFONAMIDE|P-TOLUENESULFONAMIDE|P-TOLUENESULFONYLAMIDE|P-TOSYLAMIDE|PARA-TOLUENESULFONAMIDE|Paratoulene sulfonamide|TOLUENESULFONAMIDE, P-";"Small molecule";"3.0";"171.22";"106";"264";"0.64";"60.16";"2";"1";"0";"1";"N";"0.67";"10.46";"None";"1.09";"1.09";"1";"MOL";"0";"11";"3";"2";"0";"171.0354";"-1.60";"NEUTRAL";"C7H9NO2S";"Cc1ccc(S(N)(=O)=O)cc1";"LMYRWZFENFIFIT-UHFFFAOYSA-N"
"CHEMBL1200664";"POTASSIUM LACTATE";"E-326|E326|INS NO.326|INS-326|LACTIC ACID, MONOPOTASSIUM SALT|LACTIC ACID, POTASSIUM SALT|MONOPOTASSIUM 2-HYDROXYPROPANOATE|MONOPOTASSIUM LACTATE|POTASSIUM 2-HYDROXYPROPANOATE|POTASSIUM LACTATE|POTASSIUM LACTATE (SOLUTION)|Potassium lactate";"Small molecule";"4.0";"128.17";"26";"26";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"127.9876";"None";"None";"C3H5KO3";"CC(O)C(=O)[O-].[K+]";"PHZLMBHDXVLRIX-UHFFFAOYSA-M"
"CHEMBL1201082";"FLUOXETINE HYDROCHLORIDE";"ADOFEN|FELICIUM|FLUCTIN|FLUNEURIN|FLUOX-PUREN|FLUOXEREN|FLUOXETINE|FLUOXETINE (AS HYDROCHLORIDE)|FLUOXETINE HYDROCHLORIDE|FLUSOL|FLUXET|FONTEX|FOXETIN|LOVAN|LY-110140|LY110140|OLENA|OXACTIN|PROZAC 60|PROZAC WEEKLY|PROZEP|PROZIT|Prozac|RANFLUTIN|RECONCILE|SELFEMRA|Sarafem";"Small molecule";"4.0";"345.79";"73";"1657";"4.44";"21.26";"2";"1";"0";"6";"N";"0.85";"None";"9.80";"4.17";"1.83";"2";"MOL";"0";"22";"2";"1";"0";"309.1340";"-0.35";"BASE";"C17H19ClF3NO";"CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1.Cl";"GIYXAJPCNFJEHY-UHFFFAOYSA-N"
"CHEMBL3740500";"MINNELIDE";"MINNELIDE";"Small molecule";"2.0";"514.38";"8";"76";"1.19";"139.88";"8";"2";"0";"5";"N";"0.26";"1.46";"None";"1.27";"-2.03";"0";"MOL";"0";"32";"10";"2";"0";"470.1342";"2.93";"ACID";"C21H25Na2O10P";"CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2OCOP(=O)([O-])[O-].[Na+].[Na+]";"ZHBJMVNZRZUQEP-KIKMAQITSA-L"
"CHEMBL1751";"DIGOXIN";"DIGAMEX|DIGOXIN|DIGOXIN PEDIATRIC|DIGOXINUM|DYNAMOS|Digoxin|FARGOXIN|LANOCARDIN|LANOXICAPS|LANOXIN PEDIATRIC|LANOXIN-125|LANOXIN-PG|Lanoxin|MAPLUXIN|NATIGOXIN|NSC-95100|ROUGOXIN|STILLACOR-|TOLOXIN|VANOXIN|Vanoxin";"Small molecule";"4.0";"780.95";"252";"1432";"2.22";"203.06";"14";"6";"3";"7";"N";"0.16";"7.15";"None";"2.37";"1.92";"0";"MOL";"0";"55";"14";"6";"3";"780.4296";"2.30";"NEUTRAL";"C41H64O14";"C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O";"LTMHDMANZUZIPE-PUGKRICDSA-N"
"CHEMBL4297585";"TRIHEPTANOIN";"DERMOFEEL TC 7|DERMOFEEL TC-7|DUB THG|Dojolvi|HEPTANOIN, TRI-|LANOL 37 T|RADIAMULS 2375|TRIENANTHOIN|TRIHEPTANOIC GLYCERIDE|TRIHEPTANOIN|TRIOENANTHOIN|UX-007|UX007";"Small molecule";"4.0";"428.61";"2";"3";"5.90";"78.90";"6";"0";"1";"20";"N";"0.14";"None";"None";"6.92";"6.92";"0";"MOL";"0";"30";"6";"0";"1";"428.3138";"0.44";"None";"C24H44O6";"CCCCCCC(=O)OCC(COC(=O)CCCCCC)OC(=O)CCCCCC";"PJHKBYALYHRYSK-UHFFFAOYSA-N"
"CHEMBL1200612";"DIBUCAINE HYDROCHLORIDE";"CINCAINE CHLORIDE|CINCHOCAINE HYDROCHLORIDE|DIBUCAINE HCL|DIBUCAINE HYDROCHLORIDE|HEAVY SOLUTION NUPERCAINE|NSC-756724|NUPERCAINAL|Nupercaine";"Small molecule";"4.0";"379.93";"22";"37";"3.49";"54.46";"4";"1";"0";"10";"N";"0.67";"None";"9.04";"3.70";"2.05";"2";"MOL";"0";"25";"5";"1";"0";"343.2260";"-1.53";"BASE";"C20H30ClN3O2";"CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1.Cl";"IVHBBMHQKZBJEU-UHFFFAOYSA-N"
"CHEMBL1479";"DANAZOL";"DANAZOL|Danocrine|NSC-270916|WIN 17,757|WIN-17757";"Small molecule";"4.0";"337.46";"163";"2096";"4.22";"46.26";"3";"1";"0";"0";"N";"0.72";"None";"0.25";"3.46";"3.46";"1";"MOL";"0";"25";"3";"1";"0";"337.2042";"1.18";"NEUTRAL";"C22H27NO2";"C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C";"POZRVZJJTULAOH-LHZXLZLDSA-N"
"CHEMBL559362";"HALOFUGINONE HYDROBROMIDE";"HALOFUGINONE HBR|HALOFUGINONE HYDROBROMIDE|NSC-713205|RU-19110|Stenorol";"Small molecule";"2.0";"495.60";"1";"3";"1.88";"84.22";"6";"2";"0";"4";"N";"0.80";"None";"9.28";"1.71";"-0.16";"2";"MOL";"0";"24";"6";"2";"0";"413.0142";"-0.09";"BASE";"C16H18Br2ClN3O3";"Br.O=C(CC1NCCCC1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O";"SJUWEPZBTXEUMU-UHFFFAOYSA-N"
"CHEMBL2106660";"ACEFYLLINE PIPERAZINE";"ACEFYLLINE PIPERAZINE|ACEPIFYLLINE|DYNAPHYLLINE|EPICOPHYLLINE|ETAFILLINA|ETAPHYLLINE|ETOPHYLATE|PIPERAZINE THEOPHYLLINE ETHANOATE";"Small molecule";"4.0";"562.54";"";"";"-1.48";"99.12";"7";"1";"0";"2";"N";"0.69";"3.26";"None";"-1.07";"-4.50";"2";"MOL";"0";"17";"8";"1";"0";"238.0702";"-1.22";"ACID";"C22H30N10O8";"C1CNCCN1.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O";"HAAJFUJFGYCCPU-UHFFFAOYSA-N"
"CHEMBL3989407";"QUARFLOXIN";"CX-3543|ITARNAFLOXIN|QUARFLOXIN";"Small molecule";"2.0";"604.69";"1";"1";"5.39";"92.59";"8";"1";"2";"6";"N";"0.27";"None";"8.68";"3.48";"2.18";"5";"MOL";"0";"45";"9";"1";"2";"604.2598";"-0.70";"BASE";"C35H33FN6O3";"CN1CCC[C@H]1CCNC(=O)c1cn2c3c(c(N4CCC(c5cnccn5)C4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2";"WOQIDNWTQOYDLF-CGAIIQECSA-N"
"CHEMBL4297363";"UCB-1184197";"CDP-323|CDP323|UCB-1184197|ZAURATEGRAST ETHYL ESTER";"Small molecule";"2.0";"549.47";"";"";"5.58";"93.21";"7";"2";"2";"8";"N";"0.35";"None";"3.76";"5.04";"5.04";"3";"MOL";"0";"36";"7";"2";"2";"548.1423";"-0.33";"NEUTRAL";"C28H29BrN4O3";"CCOC(=O)[C@H](Cc1ccc(Nc2nccc3ccncc23)cc1)NC1=C(Br)C(=O)C12CCCCC2";"QCYAXXZCQKMTMO-QFIPXVFZSA-N"
"CHEMBL1200396";"BUPIVACAINE HYDROCHLORIDE";"AH-2250|BUPIVAC HCL|BUPIVACAINE HCL|BUPIVACAINE HYDROCHLORIDE|BUPIVACAINE HYDROCHLORIDE HYDRATE|BUPIVACAINE HYDROCHLORIDE KIT|BUPIVACAINE HYDROCHLORIDE MONOHYDRATE|BUPIVACAINE HYDROCHLORIDE PRESERVATIVE FREE|BUPIVACAINE HYDROCHLORIDE RS|BUPIVACAINI HYDROCHLORIDUM|CARBOSTESIN|LAC-43|MARCAIN|MARCAINE HYDROCHLORIDE|MARCAINE HYDROCHLORIDE PRESERVATIVE FREE|Marcaine|NSC-758631|SENSORCAINE|WIN 11,318|WIN-11318|XARACOLL";"Small molecule";"4.0";"324.90";"115";"288";"3.90";"32.34";"2";"1";"0";"5";"N";"0.89";"13.62";"8.00";"4.52";"3.82";"1";"MOL";"0";"21";"3";"1";"0";"288.2202";"-1.36";"NEUTRAL";"C18H29ClN2O";"CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C.Cl";"SIEYLFHKZGLBNX-UHFFFAOYSA-N"
"CHEMBL827";"DEXMETHYLPHENIDATE";"DEXMETHYLPHENIDATE|Dexmethylphenidate|METHYLPHENIDATE D-THREO-FORM";"Small molecule";"4.0";"233.31";"11";"25";"2.09";"38.33";"3";"1";"0";"3";"Y";"0.81";"None";"9.09";"2.25";"0.57";"1";"MOL";"0";"17";"3";"1";"0";"233.1416";"0.18";"BASE";"C14H19NO2";"COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1";"DUGOZIWVEXMGBE-CHWSQXEVSA-N"
"CHEMBL3989944";"DIROXIMEL FUMARATE";"ALKS 8700|ALKS-8700|ALKS8700|BIIB-098|BIIB098|DIROXIMEL FUMARATE|RDC-5108|RDC5108|VUMERITY";"Small molecule";"4.0";"255.23";"2";"6";"-0.59";"89.98";"6";"0";"0";"5";"N";"0.37";"None";"None";"-0.22";"-0.22";"0";"MOL";"0";"18";"7";"0";"0";"255.0743";"-0.28";"NEUTRAL";"C11H13NO6";"COC(=O)/C=C/C(=O)OCCN1C(=O)CCC1=O";"YIMYDTCOUQIDMT-SNAWJCMRSA-N"
"CHEMBL3989867";"BICTEGRAVIR SODIUM";"BICTEGRAVIR SODIUM|GS-9883|GS-9883-01";"Small molecule";"4.0";"471.37";"";"";"1.63";"100.87";"6";"2";"0";"3";"N";"0.74";"9.81";"None";"1.36";"1.35";"2";"MOL";"0";"32";"8";"2";"0";"449.1199";"-0.38";"NEUTRAL";"C21H17F3N3NaO5";"O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c([O-])c1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C2.[Na+]";"WJNFBIVCQMPPJC-FQYDJHLKSA-M"
"CHEMBL1200454";"VALGANCICLOVIR HYDROCHLORIDE";"NSC-760349|RO107-9070/194|RS-079070-194|RS-79070-194|VALGANCICLOVIR (AS HYDROCHLORIDE)|VALGANCICLOVIR HCL|VALGANCICLOVIR HYDROCHLORIDE|Valcyte";"Small molecule";"4.0";"390.83";"4";"13";"-1.44";"171.37";"10";"4";"0";"8";"N";"0.41";"10.16";"7.48";"-1.21";"-1.55";"2";"MOL";"0";"25";"11";"6";"2";"354.1652";"0.54";"NEUTRAL";"C14H23ClN6O5";"CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c(=O)nc(N)[nH]c21.Cl";"ZORWARFPXPVJLW-MTFPJWTKSA-N"
"CHEMBL2107806";"TALAPORFIN SODIUM";"LASERPHYRIN|LS-11|ME 2906|ME-2906|TALAPORFIN SODIUM|TALAPORFIN TETRASODIUM SALT|TAPORFIN SODIUM";"Small molecule";"3.0";"799.70";"";"";"5.95";"235.66";"7";"7";"3";"12";"N";"0.12";"2.79";"5.43";"2.54";"-6.52";"3";"MOL";"0";"52";"14";"7";"4";"711.2904";"0.84";"ACID";"C38H37N5Na4O9";"C=Cc1c(C)c2cc3nc(c(CC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)[O-])[C@@H](CCC(=O)[O-])[C@@H]3C.[Na+].[Na+].[Na+].[Na+]";"KPALSRNVSRWOPA-YJFNSWLASA-J"
"CHEMBL3707393";"OSILODROSTAT PHOSPHATE";"ISTURISA|LCI699-AZA|OSILODROSTAT PHOSPHATE";"Small molecule";"4.0";"325.24";"";"";"2.43";"41.61";"3";"0";"0";"1";"Y";"0.75";"None";"6.85";"2.11";"2.03";"2";"MOL";"0";"17";"3";"0";"0";"227.0859";"-1.10";"NEUTRAL";"C13H13FN3O4P";"N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1.O=P(O)(O)O";"FMCPYRDGUZBOJZ-BTQNPOSSSA-N"
"CHEMBL1201000";"NITROFURANTOIN SODIUM";"IVADANTIN|NITROFURANTOIN SODIUM|SODIUM NITROFURANTOIN";"Small molecule";"4.0";"260.14";"";"";"0.07";"118.05";"6";"1";"0";"3";"N";"0.35";"8.23";"None";"-0.22";"-0.28";"1";"MOL";"0";"17";"9";"1";"0";"238.0338";"-1.45";"NEUTRAL";"C8H5N4NaO5";"O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)[N-]1.[Na+]";"AFDJQFFKYDCYIG-JSGFVSQVSA-M"
"CHEMBL1255800";"FIDAXOMICIN";"DIFICID|DIFICLIR|FIDAXOMICIN|OPT-80|PAR-101";"Small molecule";"4.0";"1058.05";"28";"188";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1056.4252";"None";"None";"C52H74Cl2O18";"CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@@H]1C";"ZVGNESXIJDCBKN-UUEYKCAUSA-N"
"CHEMBL589586";"MONOMETHYL FUMARATE";"Bafiertam|FUMARIC ACID MONOMETHYL ESTER|MONOMETHYL FUMARATE|Methyl Fumarate|NSC-523835";"Small molecule";"4.0";"130.10";"10";"14";"-0.20";"63.60";"3";"1";"0";"2";"N";"0.41";"3.12";"None";"0.34";"-3.12";"0";"MOL";"0";"9";"4";"1";"0";"130.0266";"0.97";"ACID";"C5H6O4";"COC(=O)/C=C/C(=O)O";"NKHAVTQWNUWKEO-NSCUHMNNSA-N"
"CHEMBL1576";"ETHINAMATE";"ETHINAMATE|Ethinamate|NSC-11538|Valmid";"Small molecule";"4.0";"167.21";"2";"2";"1.42";"52.32";"2";"1";"0";"1";"Y";"0.60";"None";"None";"1.54";"1.54";"0";"MOL";"0";"12";"3";"2";"0";"167.0946";"0.52";"NEUTRAL";"C9H13NO2";"C#CC1(OC(N)=O)CCCCC1";"GXRZIMHKGDIBEW-UHFFFAOYSA-N"
"CHEMBL2107315";"BELOTECAN HYDROCHLORIDE";"BELOTECAN HCL|BELOTECAN HYDROCHLORIDE|CKD-602";"Small molecule";"2.0";"469.97";"";"";"2.62";"93.45";"7";"2";"0";"5";"N";"0.47";"11.73";"10.24";"1.69";"-0.87";"3";"MOL";"0";"32";"7";"2";"0";"433.2002";"0.74";"BASE";"C25H28ClN3O4";"CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCNC(C)C.Cl";"SJKBXKKZBKCHET-UQIIZPHYSA-N"
"CHEMBL1618279";"REVAPRAZAN";"REVAPRAZAN|SB-641257|YH-1885 FREE BASE";"Small molecule";"2.0";"362.45";"12";"34";"5.10";"41.05";"4";"1";"1";"3";"N";"0.70";"None";"5.97";"5.84";"5.82";"3";"MOL";"0";"27";"4";"1";"1";"362.1907";"-1.19";"NEUTRAL";"C22H23FN4";"Cc1nc(Nc2ccc(F)cc2)nc(N2CCc3ccccc3C2C)c1C";"LECZXZOBEZITCL-UHFFFAOYSA-N"
"CHEMBL3137305";"DEFACTINIB HYDROCHLORIDE";"DEFACTINIB HYDROCHLORIDE|VS-6063|VS-6063 HYDROCHLORIDE";"Small molecule";"2.0";"546.96";"";"";"2.40";"142.10";"9";"3";"1";"8";"N";"0.42";"12.63";"5.03";"0.75";"0.75";"3";"MOL";"0";"35";"11";"3";"2";"510.1409";"-1.45";"NEUTRAL";"C20H22ClF3N8O3S";"CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1.Cl";"RCHQNUQAHJNRBY-UHFFFAOYSA-N"
"CHEMBL2219422";"AFURESERTIB";"AFURESERTIB|ASB-183|ASB183|Afuresertib|GSK-2110183|GSK-2110183C|GSK2110183|GSK2110183C";"Small molecule";"2.0";"427.33";"273";"376";"3.89";"72.94";"5";"2";"0";"6";"N";"0.63";"13.79";"9.02";"3.75";"2.13";"3";"MOL";"0";"27";"5";"3";"0";"426.0484";"-1.47";"BASE";"C18H17Cl2FN4OS";"Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl";"AFJRDFWMXUECEW-LBPRGKRZSA-N"
"CHEMBL161";"CEFTRIAXONE";"CEFTRIAXON|CEFTRIAXONE|Ceftriaxone";"Small molecule";"4.0";"554.59";"204";"2629";"-1.20";"215.22";"15";"4";"2";"8";"N";"0.13";"2.72";"3.54";"-1.00";"-5.53";"2";"MOL";"0";"36";"15";"5";"2";"554.0461";"-0.64";"ACID";"C18H18N8O7S3";"CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(O)nn3C)CS[C@H]12)c1csc(N)n1";"VAAUVRVFOQPIGI-SPQHTLEESA-N"
"CHEMBL2111187";"RADIUM DICHLORIDE";"RADIUM DICHLORIDE";"Small molecule";"4.0";"296.91";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"292.9562";"None";"None";"Cl2Ra";"Cl[Ra]Cl";"RWRDJVNMSZYMDV-UHFFFAOYSA-L"
"CHEMBL2387408";"LINERIXIBAT";"GSK-2330672|GSK2330672|LINERIXIBAT";"Small molecule";"3.0";"546.69";"13";"28";"3.91";"142.03";"7";"4";"1";"13";"N";"0.29";"2.02";"8.41";"-0.74";"-2.34";"2";"MOL";"0";"38";"9";"4";"1";"546.2400";"-0.06";"ACID";"C28H38N2O7S";"CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(CC(=O)O)CC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1";"CZGVOBIGEBDYTP-VSGBNLITSA-N"
"CHEMBL68117";"VOSAROXIN";"AG-7352|SNS-595|SPC-595|VORELOXIN|VOSAROXIN";"Small molecule";"3.0";"401.45";"6";"6";"0.96";"109.58";"9";"2";"0";"5";"N";"0.65";"4.87";"8.80";"-0.43";"-0.44";"3";"MOL";"0";"28";"9";"2";"0";"401.1158";"-0.79";"ZWITTERION";"C18H19N5O4S";"CN[C@H]1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)C[C@@H]1OC";"XZAFZXJXZHRNAQ-STQMWFEESA-N"
"CHEMBL180570";"MEDRONIC ACID";"MEDRONATE|MEDRONIC ACID|PHOSPHONIC ACID, METHYLENEBIS-|PHOSPHONIC ACID, METHYLENEDI-";"Small molecule";"3.0";"176.00";"24";"43";"-0.70";"115.06";"2";"4";"0";"2";"N";"0.41";"1.27";"None";"-2.35";"-7.09";"0";"MOL";"0";"9";"6";"4";"0";"175.9640";"0.30";"ACID";"CH6O6P2";"O=P(O)(O)CP(=O)(O)O";"MBKDYNNUVRNNRF-UHFFFAOYSA-N"
"CHEMBL506";"PRIMAQUINE";"KANAPRIM|MALIRIDE|NEO-QUIPENYL|NSC-27296|PRIMACHIN|PRIMAQUINE|Primaquine|SN-13272|WR-2975";"Small molecule";"4.0";"259.35";"179";"1112";"2.78";"60.17";"4";"2";"0";"6";"N";"0.84";"None";"10.20";"1.64";"-0.96";"2";"MOL";"0";"19";"4";"3";"0";"259.1685";"-0.43";"BASE";"C15H21N3O";"COc1cc(NC(C)CCCN)c2ncccc2c1";"INDBQLZJXZLFIT-UHFFFAOYSA-N"
"CHEMBL2103836";"IMAGABALIN";"IMAGABALIN|Imagabalin|PD 0332334|PD-0332334|PF-00195889";"Small molecule";"3.0";"173.26";"";"";"1.61";"63.32";"2";"2";"0";"6";"N";"0.64";"4.53";"10.54";"-0.61";"-0.61";"0";"MOL";"0";"12";"3";"3";"0";"173.1416";"1.15";"ZWITTERION";"C9H19NO2";"CCC[C@@H](C)C[C@H](N)CC(=O)O";"JXEHXYFSIOYTAH-SFYZADRCSA-N"
"CHEMBL1256717";"ITRIGLUMIDE";"CR-2945|Itriglumide";"Small molecule";"2.0";"526.68";"2";"8";"6.84";"86.71";"3";"2";"2";"7";"N";"0.35";"4.26";"None";"6.73";"3.74";"3";"MOL";"0";"39";"6";"2";"2";"526.2832";"-0.65";"ACID";"C33H38N2O4";"Cc1cc(C)c(NC(=O)C[C@H](CC(=O)O)c2cccc3ccccc23)c(C(=O)N2CCC3(CCCC3)CC2)c1";"MFOOVZCXWVAWOV-RUZDIDTESA-N"
"CHEMBL1997373";"COSITECAN";"BNP-1350|BNP1350|COSITECAN|KARENTECIN|Karenitecin";"Small molecule";"2.0";"448.60";"59";"59";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"448.1818";"None";"None";"C25H28N2O4Si";"CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CC[Si](C)(C)C";"POADTFBBIXOWFJ-VWLOTQADSA-N"
"CHEMBL1200795";"CLEMASTINE FUMARATE";"CLEMASTINE FUMARATE|CLEMASTINE HYDROGEN FUMARATE|TAVEGIL|TAVIST-1|Tavist";"Small molecule";"4.0";"459.97";"45";"1186";"5.10";"12.47";"2";"0";"1";"6";"N";"0.72";"None";"9.55";"4.92";"2.79";"2";"MOL";"0";"24";"2";"0";"1";"343.1703";"-0.40";"BASE";"C25H30ClNO5";"CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1.O=C(O)/C=C/C(=O)O";"PMGQWSIVQFOFOQ-YKVZVUFRSA-N"
"CHEMBL4298137";"DURLOBACTAM";"DURLOBACTAM|EXT2514";"Small molecule";"3.0";"277.26";"2";"3";"-1.36";"130.24";"5";"2";"0";"3";"N";"0.48";"-1.94";"None";"-1.57";"-3.95";"0";"MOL";"0";"18";"9";"3";"0";"277.0369";"0.17";"ACID";"C8H11N3O6S";"CC1=C[C@@H]2CN(C(=O)N2OS(=O)(=O)O)[C@@H]1C(N)=O";"BISPBXFUKNXOQY-RITPCOANSA-N"
"CHEMBL3400972";"FLUORODOPA F 18";"18F|18F-DOPA|18F-FLUORO-DIHYDROXYPHENYLALANINE|18F-L-FLUORO-DOPA|FDOPA F-18|FLUORODOPA (18F)|FLUORODOPA F 18|FLUORODOPA F-18|FLUORODOPA F18|L-6-(18F)FLUORO-DOPA";"Small molecule";"4.0";"214.18";"2";"9";"0.19";"103.78";"4";"4";"0";"3";"N";"0.54";"1.32";"9.40";"-1.65";"-1.69";"1";"MOL";"0";"15";"5";"5";"0";"215.0594";"0.48";"ZWITTERION";"C9H10FNO4";"N[C@@H](Cc1cc(O)c(O)cc1[18F])C(=O)O";"PAXWQORCRCBOCU-RPDRGXCHSA-N"
"CHEMBL187927";"DIANICLINE";"DIANICLINE|SSR-591813|SSR591813";"Small molecule";"3.0";"216.28";"2";"3";"1.48";"25.36";"3";"0";"0";"0";"Y";"0.66";"None";"9.29";"0.60";"-1.29";"1";"MOL";"0";"16";"3";"0";"0";"216.1263";"0.89";"BASE";"C13H16N2O";"c1cnc2c(c1)O[C@H]1CCN3CC[C@@]1(C2)C3";"SUPRUPHAEXPGPF-QWHCGFSZSA-N"
"CHEMBL4297516";"LURBINECTEDIN";"LURBINECTEDIN|PM-01183|PM-1183|PM01183|PM1183|TRYPTAMICIDIN|ZEPSYRE|Zepzelca";"Small molecule";"4.0";"784.89";"";"";"4.19";"164.28";"14";"4";"2";"3";"N";"0.17";"9.34";"7.19";"4.52";"4.29";"4";"MOL";"0";"56";"14";"4";"2";"784.2778";"1.33";"NEUTRAL";"C41H44N4O10S";"COc1ccc2[nH]c3c(c2c1)CCN[C@]31CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1O)N2C)OCO4";"YDDMIZRDDREKEP-HWTBNCOESA-N"
"CHEMBL2028665";"REMOGLIFLOZIN ETABONATE";"BHV-091009|GSK-189075|GSK-189075A|GSK189075|GSK189075A|REMOGLIFLOZIN ETABONATE";"Small molecule";"2.0";"522.60";"4";"14";"2.51";"141.73";"11";"3";"2";"10";"N";"0.40";"12.20";"1.13";"3.52";"3.52";"2";"MOL";"0";"37";"11";"3";"2";"522.2577";"0.18";"NEUTRAL";"C26H38N2O9";"CCOC(=O)OC[C@H]1O[C@@H](Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)[C@H](O)[C@@H](O)[C@@H]1O";"UAOCLDQAQNNEAX-ABMICEGHSA-N"
"CHEMBL2068839";"RISLENEMDAZ";"CERC-301|MK-0657|MK-0657, (-)-|RISLENEMDAZ|RISLENEMDAZ, (-)-";"Small molecule";"2.0";"358.42";"2";"3";"3.19";"67.35";"5";"1";"0";"5";"N";"0.89";"None";"3.42";"2.63";"2.63";"2";"MOL";"0";"26";"6";"1";"0";"358.1805";"-1.18";"NEUTRAL";"C19H23FN4O2";"Cc1ccc(COC(=O)N2CC[C@H](CNc3ncccn3)[C@H](F)C2)cc1";"RECBFDWSXWAXHY-IAGOWNOFSA-N"
"CHEMBL3707307";"FABOMOTIZOLE";"AFOBAZOL|AFOBAZOLE|APHOBAZOLE|CM-346|FABOMOTIZOLE|OBENOXAZINE";"Small molecule";"3.0";"307.42";"3";"10";"2.39";"50.38";"5";"1";"0";"6";"N";"0.83";"10.41";"6.67";"2.31";"2.24";"2";"MOL";"0";"21";"5";"1";"0";"307.1354";"-2.28";"NEUTRAL";"C15H21N3O2S";"CCOc1ccc2nc(SCCN3CCOCC3)[nH]c2c1";"WWNUCVSRRUDYPP-UHFFFAOYSA-N"
"CHEMBL813";"EPROSARTAN";"EPROSARTAN|Eprosartan|SK&F 108566|SK&F-108566|SK-108566|TEVETEN|Teveten";"Small molecule";"4.0";"424.52";"24";"86";"4.74";"92.42";"5";"2";"0";"10";"N";"0.46";"3.47";"6.67";"3.75";"0.06";"3";"MOL";"0";"30";"6";"2";"0";"424.1457";"-0.86";"ACID";"C23H24N2O4S";"CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1";"OROAFUQRIXKEMV-LDADJPATSA-N"
"CHEMBL4437054";"RILEMATOVIR";"JNJ-53718678|RILEMATOVIR";"Small molecule";"3.0";"500.93";"8";"27";"3.85";"78.89";"7";"0";"1";"7";"N";"0.39";"None";"3.73";"2.28";"2.28";"4";"MOL";"0";"33";"7";"0";"1";"500.0897";"-1.56";"NEUTRAL";"C21H20ClF3N4O3S";"CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3ccncc32)cc2cc(Cl)ccc21";"GTQTUABHRCWVLL-UHFFFAOYSA-N"
"CHEMBL3304485";"TENAPANOR";"AZD-1722|KHK-7791|KHK7791|TENAPANOR";"Small molecule";"4.0";"1145.07";"9";"73";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1142.3097";"None";"None";"C50H66Cl4N8O10S2";"CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1";"DNHPDWGIXIMXSA-CXNSMIOJSA-N"
"CHEMBL3989556";"REMOXIPRIDE HYDROCHLORIDE";"(-)-FLA-731|A 33547.HCL.H20|FLA 731(-)|FLA-731|REMOXIPRIDE HCL|REMOXIPRIDE HYDROCHLORIDE|ROXIAM|ROXIAM IR";"Small molecule";"4.0";"425.75";"2";"4";"2.68";"50.80";"4";"1";"0";"6";"N";"0.84";"13.06";"8.40";"2.34";"1.30";"1";"MOL";"0";"22";"5";"1";"0";"370.0892";"-0.68";"NEUTRAL";"C16H26BrClN2O4";"CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC.Cl.O";"SPFVHFBNXPARTR-IDMXKUIJSA-N"
"CHEMBL428";"TROVAFLOXACIN";"CP-99219|TROVAFLOXACIN|Trovafloxacin";"Small molecule";"4.0";"416.36";"144";"638";"1.89";"101.45";"6";"2";"0";"3";"N";"0.68";"5.22";"9.44";"0.14";"0.14";"3";"MOL";"0";"30";"7";"3";"0";"416.1096";"-0.78";"ZWITTERION";"C20H15F3N4O3";"N[C@@H]1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12";"WVPSKSLAZQPAKQ-CDMJZVDBSA-N"
"CHEMBL1254990";"NORUCHOLIC ACID";"24-NORURSODEOXYCHOLIC ACID|NOR-URSODEOXYCHOLIC ACID|NORUCHOLIC ACID|NORURSODEOXYCHOLIC ACID";"Small molecule";"3.0";"378.55";"4";"10";"4.09";"77.76";"3";"3";"0";"3";"N";"0.69";"4.53";"None";"3.27";"0.48";"0";"MOL";"0";"27";"4";"3";"0";"378.2770";"2.44";"ACID";"C23H38O4";"C[C@H](CC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C";"QYYDXDSPYPOWRO-JHMCBHKWSA-N"
"CHEMBL3707312";"ETRIPAMIL";"(-)-MSP-2017|ETRIPAMIL|MS)-MSP-2017|MSP-2017";"Small molecule";"3.0";"452.60";"";"";"4.86";"71.79";"6";"0";"0";"12";"N";"0.43";"None";"9.52";"5.36";"3.26";"2";"MOL";"0";"33";"6";"0";"0";"452.2675";"-0.25";"BASE";"C27H36N2O4";"COC(=O)c1cccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)c1";"VAZNEHLGJGSQEL-MHZLTWQESA-N"
"CHEMBL443052";"TAVABOROLE";"AN-2690|AN2690|KERYDIN|TAVABOROLE";"Small molecule";"4.0";"151.93";"35";"76";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"152.0445";"None";"None";"C7H6BFO2";"OB1OCc2cc(F)ccc21";"LFQDNHWZDQTITF-UHFFFAOYSA-N"
"CHEMBL4297440";"T-900607";"T 900607|T-900607|T900607";"Small molecule";"2.0";"411.31";"";"";"2.68";"110.52";"4";"3";"0";"5";"N";"0.40";"5.84";"None";"1.92";"1.06";"2";"MOL";"0";"27";"7";"4";"0";"411.0312";"-1.43";"ACID";"C14H10F5N3O4S";"COc1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1NC(N)=O";"FSXLOWIFSZNIMV-UHFFFAOYSA-N"
"CHEMBL2110805";"EMEPRONIUM";"EMEPRONIUM|EMEPRONIUM CATION|EMEPRONIUM ION";"Small molecule";"4.0";"282.45";"";"";"4.69";"0.00";"0";"0";"0";"6";"N";"0.67";"None";"None";"0.68";"0.68";"2";"MOL";"0";"21";"1";"0";"0";"282.2216";"0.16";"None";"C20H28N+";"CC[N+](C)(C)C(C)CC(c1ccccc1)c1ccccc1";"JEJBJBKVPOWOQK-UHFFFAOYSA-N"
"CHEMBL1201784";"HEXAMINOLEVULINATE";"HEXAMINOLEVULINATE";"Small molecule";"4.0";"215.29";"8";"16";"1.42";"69.39";"4";"1";"0";"9";"N";"0.47";"None";"7.83";"1.37";"0.80";"0";"MOL";"0";"15";"4";"2";"0";"215.1521";"0.36";"NEUTRAL";"C11H21NO3";"CCCCCCOC(=O)CCC(=O)CN";"RYQOILLJDKPETL-UHFFFAOYSA-N"
"CHEMBL1767408";"DIQUAFOSOL TETRASODIUM";"DE-089|DIQUAFOSOL SODIUM|DIQUAFOSOL TETRASODIUM|DIQUAFOSOL TETRASODIUM SALT|INS 365|INS365|KPY-998";"Small molecule";"3.0";"878.24";"29";"74";"-4.19";"404.45";"21";"10";"3";"14";"N";"0.08";"0.59";"None";"-5.32";"-14.82";"2";"MOL";"0";"49";"27";"10";"3";"789.9938";"0.76";"ACID";"C18H22N4Na4O23P4";"O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1.[Na+].[Na+].[Na+].[Na+]";"OWTGMPPCCUSXIP-FNXFGIETSA-J"
"CHEMBL4594444";"PECAVAPTAN";"BAY 1753011|BAY-1753011|PECAVAPTAN";"Small molecule";"2.0";"543.33";"";"";"3.62";"110.99";"9";"2";"1";"7";"N";"0.37";"11.01";"0.71";"5.26";"5.26";"4";"MOL";"0";"36";"9";"2";"1";"542.0848";"-1.43";"NEUTRAL";"C22H19Cl2F3N6O3";"C[C@H](O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1cccc(Cl)c1";"AZXOTZCWQDJCLY-SJCJKPOMSA-N"
"CHEMBL3707183";"QUINIDINE SULFATE";"AVP-786 COMPONENT QUINIDINE SULFATE|Cin-quin|NSC-10004|QUINICARDINE|QUINIDEX EXTENTABS|QUINIDINE SULFATE|QUINIDINE SULFATE ANHYDROUS|QUINIDINE SULFATE COMPONENT OF AVP-786|QUINIDINE SULFATE DIHYDRATE|QUINIDINE SULFATE HYDRATE|QUINIDINE SULPHATE|QUINIDINE SULPHATE ANHYDROUS|QUINIDINE SULPHATE DIHYDRATE|QUINIDINE, SULFATE (2:1) (SALT)|QUINIDINI SULFAS|Quinidex|Quinora";"Small molecule";"4.0";"782.96";"9";"34";"3.17";"45.59";"4";"1";"0";"4";"N";"0.88";"13.89";"9.05";"2.51";"0.86";"2";"MOL";"0";"24";"4";"1";"0";"324.1838";"0.83";"BASE";"C40H54N4O10S";"C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.O.O.O=S(=O)(O)O";"ZHNFLHYOFXQIOW-AHSOWCEXSA-N"
"CHEMBL478858";"PACTIMIBE";"PACTIMIBE";"Small molecule";"2.0";"416.61";"15";"33";"5.64";"69.64";"3";"2";"1";"10";"N";"0.48";"4.74";"3.60";"6.55";"4.17";"1";"MOL";"0";"30";"5";"2";"1";"416.3039";"-0.33";"ACID";"C25H40N2O3";"CCCCCCCCN1CCc2c(C)c(CC(=O)O)c(C)c(NC(=O)C(C)(C)C)c21";"TXIIZHHIOHVWJD-UHFFFAOYSA-N"
"CHEMBL2105747";"TOZADENANT";"A-2A (3)|A2A (3)|A2A-(3)|RO-4494351|RO-4494351-000|RO-4494351-002|RO-4494351000|RO4494351|RO4494351-000|RO4494351-002|SYN-115|SYN115|TOZADENANT|Tozadenant";"Small molecule";"3.0";"406.51";"16";"46";"2.52";"87.16";"7";"2";"0";"3";"N";"0.81";"7.96";"0.13";"1.48";"1.38";"2";"MOL";"0";"28";"8";"2";"0";"406.1675";"-1.42";"NEUTRAL";"C19H26N4O4S";"COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(C)(O)CC3)nc12";"XNBRWUQWSKXMPW-UHFFFAOYSA-N"
"CHEMBL1697733";"ACETYLCARNITINE";"ACETYL CARNITINE HCL|ACETYL-L-CARNITINE|ACETYLCARNITINE|ACETYLCARNITINE HYDROCHLORIDE, L-|Acetyl-L-Carnitine|BRANIGEN|LEVACECARNINE HYDROCHLORIDE|NICETILE|NORMOBREN|NSC-747431|ORISTAR ACH|ST-200|ZIBREN";"Small molecule";"4.0";"203.24";"16";"20";"-1.24";"66.43";"4";"0";"0";"5";"N";"0.41";"4.09";"None";"-4.45";"-3.68";"0";"MOL";"0";"14";"5";"0";"0";"203.1158";"0.98";"ACID";"C9H17NO4";"CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C";"RDHQFKQIGNGIED-MRVPVSSYSA-N"
"CHEMBL73822";"APAZIQUONE";"APAZIQUONE|EO-9|EO9|EOQUIN|NOR-701|NSC-382456|NSC-382459|QAPZOLA";"Small molecule";"3.0";"288.30";"62";"74";"0.10";"82.54";"6";"2";"0";"4";"N";"0.77";"None";"None";"-0.80";"-0.80";"1";"MOL";"0";"21";"6";"2";"0";"288.1110";"0.84";"NEUTRAL";"C15H16N2O4";"Cn1c(/C=C/CO)c(CO)c2c1C(=O)C=C(N1CC1)C2=O";"MXPOCMVWFLDDLZ-NSCUHMNNSA-N"
"CHEMBL3975522";"EBOPIPRANT";"EBOPIPRANT|OBE-022|OBE022";"Small molecule";"2.0";"599.75";"1";"1";"4.33";"118.80";"7";"2";"1";"11";"N";"0.32";"12.72";"7.48";"4.55";"4.21";"3";"MOL";"0";"41";"8";"3";"1";"599.1924";"-0.82";"NEUTRAL";"C30H34FN3O5S2";"CC(C)[C@H](N)C(=O)OCC[C@H](NC(=O)[C@@H]1SCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1)c1ccc(F)cc1";"UUIBKACUTXYSAK-YCVJPRETSA-N"
"CHEMBL1200833";"DIPIVEFRIN HYDROCHLORIDE";"Akpro|DIPIVEFRIN HCL|DIPIVEFRIN HYDROCHLORIDE|DIPIVEFRINE HYDROCHLORIDE|Propine";"Small molecule";"4.0";"387.90";"10";"17";"2.84";"84.86";"6";"2";"0";"5";"N";"0.63";"None";"9.33";"3.71";"1.80";"1";"MOL";"0";"25";"6";"2";"0";"351.2046";"0.22";"BASE";"C19H30ClNO5";"CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1.Cl";"VKFAUCPBMAGVRG-UHFFFAOYSA-N"
"CHEMBL1615784";"TETROFOSMIN";"P-53|P53|TETROFOSMIN";"Small molecule";"3.0";"382.46";"";"";"4.10";"36.92";"4";"0";"0";"19";"N";"0.25";"None";"8.30";"1.14";"0.77";"0";"MOL";"0";"24";"4";"0";"0";"382.2402";"-0.19";"NEUTRAL";"C18H40O4P2";"CCOCCP(CCOCC)CCP(CCOCC)CCOCC";"QCWJONLQSHEGEJ-UHFFFAOYSA-N"
"CHEMBL17962";"HISTIDINE";"FEMA NO. 3694|HISTIDINE|L-HISTIDINE|NSC-137773";"Small molecule";"2.0";"155.16";"41";"138";"-0.64";"92.00";"3";"3";"0";"3";"N";"0.54";"1.85";"9.25";"-3.29";"-3.29";"1";"MOL";"0";"11";"5";"4";"0";"155.0695";"0.45";"ZWITTERION";"C6H9N3O2";"N[C@@H](Cc1c[nH]cn1)C(=O)O";"HNDVDQJCIGZPNO-YFKPBYRVSA-N"
"CHEMBL3181870";"PYRIDOXAL PHOSPHATE";"NSC-82388|PYRIDOXAL 5-PHOSPHATE|PYRIDOXAL 5-PHOSPHATE MONOHYDRATE|PYRIDOXAL PHOSPHATE|PYRIDOXAL PHOSPHATE HYDRATE|PYRIDOXAL PHOSPHATE MONOHYDRATE";"Small molecule";"3.0";"265.16";"1";"6";"0.52";"116.95";"5";"3";"0";"4";"N";"0.52";"1.68";"4.11";"-2.09";"-3.18";"1";"MOL";"0";"16";"7";"3";"0";"247.0246";"0.85";"ACID";"C8H12NO7P";"Cc1ncc(COP(=O)(O)O)c(C=O)c1O.O";"CEEQUQSGVRRXQI-UHFFFAOYSA-N"
"CHEMBL1628234";"DOXEPIN HYDROCHLORIDE";"Adapin|DOXEPIN HCL|DOXEPIN HYDROCHLORIDE|NSC-108160|P-3693A|Quitaxon|SILENOR|Sinequan|XEPIN|Zonalon";"Small molecule";"4.0";"315.84";"8";"17";"3.96";"12.47";"2";"0";"0";"3";"N";"0.84";"None";"9.76";"3.84";"1.51";"2";"MOL";"0";"21";"2";"0";"0";"279.1623";"-0.05";"BASE";"C19H22ClNO";"CN(C)CCC=C1c2ccccc2COc2ccccc21.Cl";"MHNSPTUQQIYJOT-UHFFFAOYSA-N"
"CHEMBL1480987";"CYCLANDELATE";"CYCLANDELATE|CYCLERGINE|CYCLOBRAL|CYCLOLYT|CYCLOMANDOL|Cyclospasmol|NATIL|NOVODIL|NSC-758910|PEREBRAL|SPASMOCYCLON (3M)";"Small molecule";"4.0";"276.38";"117";"511";"3.48";"46.53";"3";"1";"0";"3";"N";"0.86";"11.99";"None";"3.72";"3.72";"1";"MOL";"0";"20";"3";"1";"0";"276.1725";"0.67";"NEUTRAL";"C17H24O3";"CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)C1";"WZHCOOQXZCIUNC-UHFFFAOYSA-N"
"CHEMBL3989820";"ZOLPIDEM TARTRATE";"AMBIEN CR|Ambien|EDLUAR|INTERMEZZO|IVADAL|MYSLEE|NIOTAL|SL 80.0750-23N|SL-80.0750|SL-80.0750-23N|STILNOCT|STILNOX|TOVALT|TOVALT ODT|ZOLPIDEM HEMITARTRATE|ZOLPIDEM TARTRATE|ZOLPIDEM TARTRATE CIV|ZOLPIMIST";"Small molecule";"4.0";"764.88";"7";"7";"3.25";"37.61";"3";"0";"0";"3";"N";"0.74";"None";"5.39";"3.02";"3.01";"3";"MOL";"0";"23";"4";"0";"0";"307.1685";"-1.87";"NEUTRAL";"C42H48N6O8";"Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1.Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1.O=C(O)C(O)C(O)C(=O)O";"VXRDAMSNTXUHFX-UHFFFAOYSA-N"
"CHEMBL2104038";"CILEXETIL";"CILEXETIL";"Small molecule";"3.0";"186.25";"";"";"2.88";"35.53";"3";"0";"0";"2";"Y";"0.62";"None";"None";"3.11";"3.11";"0";"MOL";"0";"13";"3";"0";"0";"186.1256";"0.17";"None";"C10H18O3";"CC(C)OC(=O)OC1CCCCC1";"VTDCYOLLYVAJSY-UHFFFAOYSA-N"
"CHEMBL3561076";"TRIMETAZIDINE DIHYDROCHLORIDE";"NSC-759317|TRIMETAZIDINE DI-HCL|TRIMETAZIDINE DIHYDROCHLORIDE|TRIMETAZIDINE HCL|TRIMETAZIDINE HYDROCHLORIDE|TRIMETHAZIDINE DIHYDROCHLORIDE|Trimetazidine dihydrochloride";"Small molecule";"4.0";"339.26";"3";"11";"1.12";"42.96";"5";"1";"0";"5";"N";"0.86";"None";"9.21";"0.91";"-0.90";"1";"MOL";"0";"19";"5";"1";"0";"266.1630";"-0.58";"BASE";"C14H24Cl2N2O3";"COc1ccc(CN2CCNCC2)c(OC)c1OC.Cl.Cl";"VYFLPFGUVGMBEP-UHFFFAOYSA-N"
"CHEMBL452076";"CILNIDIPINE";"ATELEC|CILNIDIPINE|CINALONG|FRC-8653|SISCARD";"Small molecule";"3.0";"492.53";"34";"81";"4.28";"117.00";"8";"1";"0";"10";"N";"0.23";"None";"None";"4.10";"4.10";"2";"MOL";"0";"36";"9";"1";"0";"492.1897";"-0.59";"NEUTRAL";"C27H28N2O7";"COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccccc2)C1c1cccc([N+](=O)[O-])c1";"KJEBULYHNRNJTE-DHZHZOJOSA-N"
"CHEMBL3833401";"ALUMINUM CHLORIDE";"ALUMINIUM CHLORIDE|ALUMINIUM CHLORIDE HEXAHYDRATE|ALUMINUM CHLORIDE|ALUMINUM CHLORIDE HEXAHYDRATE|NSC-143015|NSC-143016";"Small molecule";"4.0";"133.34";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"131.8881";"None";"None";"AlCl3";"Cl[Al](Cl)Cl";"VSCWAEJMTAWNJL-UHFFFAOYSA-K"
"CHEMBL1558";"PRAZOSIN HYDROCHLORIDE";"ALPHAVASE 0.5|ALPHAVASE 1|ALPHAVASE 2|ALPHAVASE 5|CP-12,299-1|CP-12299-1|HYPOVASE|HYPOVASE B.D.|KENTOVACE|MINIPRESS XL|Minipress|NSC-292810|PRAZOSIN HCL|PRAZOSIN HYDROCHLORIDE";"Small molecule";"4.0";"419.87";"135";"1192";"1.78";"106.95";"8";"1";"0";"4";"N";"0.73";"None";"7.24";"1.65";"1.43";"3";"MOL";"0";"28";"9";"2";"0";"383.1594";"-1.29";"NEUTRAL";"C19H22ClN5O4";"COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC.Cl";"WFXFYZULCQKPIP-UHFFFAOYSA-N"
"CHEMBL701";"BACLOFEN";"(RS)-BACLOFEN|BA-34,647|BA-34647|BACLOFEN|BACLOSPAS-10|FLEQSUVY|GABLOFEN|Kemstro|LIORESAL INTRATH|LYFLEX|LYVISPAH|Lioresal|NSC-755906|OZOBAX";"Small molecule";"4.0";"213.66";"146";"981";"1.86";"63.32";"2";"2";"0";"4";"N";"0.80";"3.89";"9.79";"-0.78";"-0.78";"1";"MOL";"0";"14";"3";"3";"0";"213.0557";"0.05";"ZWITTERION";"C10H12ClNO2";"NCC(CC(=O)O)c1ccc(Cl)cc1";"KPYSYYIEGFHWSV-UHFFFAOYSA-N"
"CHEMBL117785";"TETRABENAZINE";"NITOMAN|NSC-169886|REVOCON|RO 1-9569|RO-1-9569|RO-19569|TETMODIS|TETRABENAZINE|Tetrabenazine|XENAZINE|XENAZINE 25";"Small molecule";"4.0";"317.43";"27";"64";"3.24";"38.77";"4";"0";"0";"4";"N";"0.85";"None";"7.33";"3.40";"3.14";"1";"MOL";"0";"23";"4";"0";"0";"317.1991";"0.84";"NEUTRAL";"C19H27NO3";"COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2";"MKJIEFSOBYUXJB-UHFFFAOYSA-N"
"CHEMBL491571";"DORIPENEM";"DORIBAX|DORIPENEM|Finibax|S-4661";"Small molecule";"4.0";"420.51";"143";"1978";"-1.60";"162.06";"7";"5";"0";"7";"N";"0.31";"3.34";"9.51";"-5.56";"-5.57";"0";"MOL";"0";"27";"10";"6";"1";"420.1137";"0.73";"ZWITTERION";"C15H24N4O6S2";"C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12";"AVAACINZEOAHHE-VFZPANTDSA-N"
"CHEMBL1620";"DIPHENHYDRAMINE HYDROCHLORIDE";"ANTITUSSIVE|Alledryl|BELDIN|BELIX|BENADRYL PRESERVATIVE FREE|BENYLIN|Benadryl|CALADRYL|COLTEX|DIBENIL|DIMEDROL|DIPHEN|DIPHENHYDRAMINE HCL|DIPHENHYDRAMINE HYDROCHLORIDE|DIPHENHYDRAMINE HYDROCHLORIDE PRESERVATIVE FREE|DREEMON|Diphenhydramine Hydrochloride|Dytuss|FEDRIL|GPPE COUGH EXPECT PAED|GPPE ORAL SOLN|HISTERGAN|HYDRAMINE|MEDINEX|NIGHTCALM|NSC-33299|NYTOL|NYTOL ONE-A-NIGHT|PAXIDORM|SILPHEN|SLEEPIA|Syntedril|TIXYLIX CATARRH|Vicks Formula 44";"Small molecule";"4.0";"291.82";"92";"119";"3.35";"12.47";"2";"0";"0";"6";"N";"0.78";"None";"8.87";"3.65";"2.17";"2";"MOL";"0";"19";"2";"0";"0";"255.1623";"-0.52";"BASE";"C17H22ClNO";"CN(C)CCOC(c1ccccc1)c1ccccc1.Cl";"PCHPORCSPXIHLZ-UHFFFAOYSA-N"
"CHEMBL83626";"SUCCINOBUCOL";"AGI-1067|SUCCINOBUCOL";"Small molecule";"3.0";"616.93";"9";"17";"9.97";"83.83";"6";"2";"2";"8";"N";"0.13";"4.33";"None";"10.31";"7.37";"2";"MOL";"0";"42";"5";"2";"2";"616.3256";"0.25";"ACID";"C35H52O5S2";"CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)CCC(=O)O)c(C(C)(C)C)c1";"RKSMVPNZHBRNNS-UHFFFAOYSA-N"
"CHEMBL508338";"THIMEROSAL";"Ethylmercury sodium salt|Mercurothiolate|Merfamin|Merthiolate|Mertorgan|Merzonin|NSC-4794|Sodium ethylmercurithiosalicylate|THIMEROSAL|THIOMERSAL|Thiomersalate";"Small molecule";"4.0";"404.82";"206";"895";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"405.9927";"None";"None";"C9H9HgNaO2S";"";""
"CHEMBL4650501";"PF-4136309";"INCB-8761|INCB8761|PF-04136309|PF-4136309";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545285";"XL-999";"XL 999|XL-999";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2109163";"HEPATITIS B VIRUS VACCINE INACTIVATED";"Engerix-B|H-B-Vax|HEPATITIS B VIRUS VACCINE INACTIVATED|Heptavax-B";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201646";"INULIN";"CHICORY ROOT INULIN|INULIN|INULIN AND SODIUM CHLORIDE";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108764";"PROTHROMBIN COMPLEX, ACTIVATED";"PROTHROMBIN COMPLEX, ACTIVATED";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4594244";"HYALURONATE SODIUM";"HYALURONAN SODIUM|HYALURONATE SODIUM|HYALURONIC ACID SODIUM SALT|HYALURONIC ACID, SODIUM SALT|HYRUAN PLUS|Legend|OSTENIL|SODIUM HYALURONATE|SODIUM HYALURONATE FOR IR IDENTIFICATION";"Small molecule";"4.0";"";"2";"4";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2146121";"CALCIUM";"CALCIUM";"Small molecule";"4.0";"42.09";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"41.9782";"None";"None";"H2Ca";"[CaH2]";"FAQLAUHZSGTTLN-UHFFFAOYSA-N"
"CHEMBL5087506";"BMS-986278";"BMS-986278";"Small molecule";"2.0";"445.52";"20";"70";"3.19";"119.67";"8";"1";"0";"8";"N";"0.66";"4.21";"0.68";"2.80";"-0.22";"2";"MOL";"0";"32";"10";"1";"0";"445.2325";"-0.77";"ACID";"C22H31N5O5";"CCCN(C)C(=O)OCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)c(C)n2)nnn1C";"UEUNDURNLYLSNB-HOTGVXAUSA-N"
"CHEMBL4650461";"CSL-324";"ANUMIGILIMAB|CSL 324|CSL-324|CSL324";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545103";"AZD3199";"AZD3199";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545113";"PX-102";"Px-102|Px-104";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201723";"SINECATECHINS";"CAMELLIA SINENSIS CATECHINS|CAMELLIA SINENSIS LEAF CATECHINS|KUNECATECHINS|POLYPHENON E|SINECATECHINS|Sinecatechins|Veregen";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095034";"SOVLEPLENIB";"HMPL 523|HMPL-523|HMPL523|SOVLEPLENIB";"Small molecule";"3.0";"482.61";"";"";"2.23";"109.34";"8";"2";"0";"6";"N";"0.55";"None";"8.30";"0.27";"-0.67";"3";"MOL";"0";"34";"9";"2";"0";"482.2100";"-0.89";"NEUTRAL";"C24H30N6O3S";"CS(=O)(=O)N1CCC(c2ccc(-c3ncc4nccnc4c3NC[C@@H]3CNCCO3)cc2)CC1";"BRCHZKBUGSKTND-FQEVSTJZSA-N"
"CHEMBL3545276";"CP-778875";"CP-778,875|CP-778875";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297934";"DIAPEP-277";"DIAPEP-277|DIAPEP277";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4650374";"APG-2575";"APG-2575|APG2575|LISAFTOCLAX";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108924";"CINNAMON";"AE-CINNAMON|B1472|CEYLON CINNAMON|CEYLON CINNAMON BARK|CINNAMOMI CEYLANICI CORTEX|CINNAMOMUM|CINNAMOMUM S WHOLE|CINNAMOMUM VERUM|CINNAMOMUM VERUM BARK|CINNAMOMUM VERUM INNER BARK|CINNAMOMUM VERUM POWDER|CINNAMOMUM VERUM STEM BARK|CINNAMOMUM VERUM WHOLE|CINNAMOMUM ZEYLANICUM BARK|CINNAMOMUM ZEYLANICUM BARK POWDER|CINNAMOMUM ZEYLANICUM INNER BARK|CINNAMON|CINNAMON (CINNAMOMUM ZEYLANICUM)|CINNAMON BARK|CINNAMON CEYLON|CINNAMON WHOLE|CINNAMON, CEYLON|CINNAMON,GROUND|FEMA NO. 2289|SPICES, CINNAMON, GROUND|TRUE CINNAMON BARK|TVAK BARK|XI LAN ROU GUI BARK";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545073";"AMA0076";"AMA0076";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095200";"ULEVOSTINAG";"ULEVOSTINAG";"Small molecule";"2.0";"710.53";"";"";"1.49";"248.73";"18";"5";"2";"2";"N";"0.15";"0.50";"4.92";"-1.99";"-2.58";"4";"MOL";"0";"45";"19";"5";"2";"710.0456";"0.25";"ACID";"C20H22F2N10O9P2S2";"Nc1nc(=O)c2ncn([C@@H]3O[C@@H]4CO[P@@](=O)(S)O[C@H]5[C@H](F)[C@H](n6cnc7c(N)ncnc76)O[C@@H]5CO[P@@](=O)(S)O[C@@H]3[C@@H]4F)c2[nH]1";"YSUIQYOGTINQIN-CLMXYZJCSA-N"
"CHEMBL2108741";"SIMETICONE";"ASILONE WINDCHEATERS|INFACOL|PHAZYME|SIMETICONE|WIND-EZE|WINDSETLERS";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545093";"ZYH7";"ZYH7";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2097081";"NITROPRUSSIDE";"NITROPRUSSIDE|Nitroprusside";"Small molecule";"4.0";"215.94";"3";"27";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"215.9494";"None";"None";"C5FeN6O-2";"";""
"CHEMBL4650452";"BNC-210";"BNC-210|BNC210|IW-2143";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297689";"ALT-801";"ALT-801";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297763";"GTI-2040";"GTI 2040|GTI-2040";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4298065";"OMEGA-3 FATTY ACIDS";"NDI 441|OMEGA 3 FATTY ACIDS|OMEGA-3|OMEGA-3 ACID|OMEGA-3 ACID TRIGLYCERIDES|OMEGA-3 ACIDS|OMEGA-3 FATTY ACIDS|OMEGA-3 PHOSPHOLIPIDS|OMEGA-3 POLYUNSATURATES|OMEGA-3 TRIGLYCERIDES|OMEGA-3-ACID TRIGLYCERIDES|PHOSPHOLIPIDS";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3559672";"RAUWOLFIA SERPENTINA";"HIWOLFIA|HYSERPIN|KOGLUCOID|RAUSERPIN|RAUVAL|RAUVOLFIA SERPENTINA ROOT|RAUWOLFIA ALKALOIDS|RAUWOLFIA ALKALOIDS, WHOLE ROOT|RAUWOLFIA SERPENTINA|RAUWOLFIA SERPENTINA ALSEROXYLON|RAUWOLFIA SERPENTINA ROOT|Raudixin|WOLFINA";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4594536";"CS-1003";"ANTIBODY CS1003|CS 1003|CS-1003|CS1003|NOFAZINLIMAB|RECOMBINANT PD-1 MAB CS1003";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1200662";"HEMIN";"HEMIN|NSC-122707";"Small molecule";"4.0";"651.95";"1";"1";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"651.1461";"None";"None";"C34H32ClFeN4O4";"";""
"CHEMBL1512";"FLUNISOLIDE";"AEROSPAN HFA|Aerobid|Aerospan|FLUNISOLIDE|FLUNISOLIDE ANHYDROUS|FLUNISOLIDE HEMIHYDRATE|NSC-757871|Nasalide|Nasarel|RS-3999|SYNTARIS|SYNTARIS HAYFEVER";"Small molecule";"4.0";"434.50";"128";"350";"2.27";"93.06";"6";"2";"0";"2";"N";"0.69";"13.73";"None";"1.56";"1.56";"0";"MOL";"0";"31";"6";"2";"0";"434.2105";"2.34";"NEUTRAL";"C24H31FO6";"CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1";"XSFJVAJPIHIPKU-XWCQMRHXSA-N"
"CHEMBL3707282";"MAGNESIUM OROTATE";"MAGNEROT CLASSIC|MAGNESIUM OROTATE|OROTATE MAGNESIUM|OROTIC ACID, MAGNESIUM SALT";"Small molecule";"4.0";"334.48";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"334.0036";"None";"None";"C10H6MgN4O8";"O=C([O-])c1cc(=O)[nH]c(=O)[nH]1.O=C([O-])c1cc(=O)[nH]c(=O)[nH]1.[Mg+2]";"QWLHYYKDLOVBNV-UHFFFAOYSA-L"
"CHEMBL4802131";"AFP-464";"AFP 464|AFP-464|AFP464";"Small molecule";"2.0";"668.71";"";"";"3.94";"137.37";"6";"4";"0";"9";"N";"0.27";"11.39";"10.18";"3.16";"-0.16";"3";"MOL";"0";"34";"7";"7";"1";"476.2035";"-0.03";"BASE";"C26H35F3N4O9S2";"CS(=O)(=O)O.CS(=O)(=O)O.Cc1c(F)c(N)c2c(=O)cc(-c3ccc(NC(=O)[C@@H](N)CCCCCCN)c(F)c3)oc2c1F";"FGBVBMVABCVDKQ-CKUXDGONSA-N"
"CHEMBL3544953";"SAF312";"SAF312";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108221";"ALOE";"ALOE|ALOE (ALOE BARBADENSIS)|ALOE BARBADENSIS LEAF|ALOE BARBADENSIS LEAF JUICE|ALOE BARBADENSIS LEAF JUICE POWDER|ALOE BARBADENSIS LEAF POWDER|ALOE BARBADENSIS LEAF WATER|ALOE BARBADENSIS MILLER LEAF|ALOE CAPENSIS LEAF|ALOE FEROX MILLER LEAF|ALOE FOLIUM (ALOE VERA)|ALOE HERBA (ALOE VERA)|ALOE LEAF|ALOE LEAF INSPICCATED JUICE|ALOE LEAF JUICE|ALOE LEAF LATEX|ALOE SOCOTRINA|ALOE VERA|ALOE VERA DRY LEAF JUICE|ALOE VERA GEL|ALOE VERA JUICE|ALOE VERA LEAF|ALOE VERA LEAF EXUDATE|ALOE VERA LEAF JUICE|ALOE VERA LEAF MUCILAGE|ALOE VERA LEAF POWDER|ALOE VERA LEAF RESIN|ALOE VERA MUCILAGE|ALOE VERA RESIN|ALOE VERA WHOLE|ALOE, UNSPECIFIED|ALOES|ALOES (ALOE BARBADENSIS)|ALOES-|B2348|BARBADOS ALOE WHOLE|BARBATOS ALOE LEAF|BARBATOS ALOE WHOLE|BURN PLANT WHOLE|COASTAL ALOE WHOLE|CURACAO ALOE LEAF|CURACAO ALOE WHOLE|FEMA NO. 2047|GHRITA KUMARI LEAF|GHRITA KUMARI WHOLE|INDIAN ALOE WHOLE|JAFFARABAD ALOE WHOLE|KANYASARA|LU HUI (ALOE VERA)|LU HUI YE|LUHUI (ALOE BARBADENSIS)|MEDITERRANEAN ALOE WHOLE|OLD ALOE|STAR CACTUS WHOLE|TRUE ALOE WHOLE|UNGUENTINE CACTUS WHOLE|WEST INDIAN ALOE WHOLE";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108659";"TRIGLYCERIDES, MEDIUM-CHAIN";"MEDIUM CHAIN TRIGLYCERIDES|MEDIUM-CHAIN TRIGLYCERIDES|TRIGLYCERIDES, MEDIUM-CHAIN";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545156";"KW-2450";"KW-2450";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2109173";"OATMEAL, COLLOIDAL";"AVENA SATIVA (OAT) KERNEL FLOUR|AVENA SATIVA (OAT) KERNEL MEAL|AVENA SATIVA GRAIN HULLED|AVENA SATIVA GROATS|COLLOIDAL OATMEAL|OAT FLOUR|OAT GRAIN HULLED|OAT KERNEL FLOUR|OAT KERNEL MEAL|OATMEAL|OATMEAL POWDER|OATMEAL, COLLOIDAL|OATMEAL,COLLOIDAL|TECH-O 12-000";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108466";"GINKGO";"B1260|COMMON GINKGO LEAF|COMMON GINKGO WHOLE|EGB 761|EGB-761|GINKGO|GINKGO BILOBA|GINKGO BILOBA EXTRACT|GINKGO BILOBA LEAF|GINKGO BILOBA LEAF DRY EXTRACT|GINKGO BILOBA LEAF EXTRACT|GINKGO BILOBA LEAF POWDER|GINKGO BILOBA LEAF TINCTURE|GINKGO BILOBA WHOLE|GINKGO BILOBA, EXT.|GINKGO FOLIUM|GINKGO FOLIUM (GINKGO BILOBA L.)|GINKGO LEAF|GINKGO LEAF (GINKGO BILOBA L.)|GINKGO MACROPHYLLA LEAF|GINKGO WHOLE|MAIDENHAIR TREE LEAF|MAIDENHAIR TREE WHOLE|PTEROPHYLLUS SALISBURIENSIS LEAF|SALISBURIA ADIANTIFOLIA LEAF|SALISBURIA BILOBA LEAF|SALISBURIA GINKGO LEAF|SALISBURIA MACROPHYLLA LEAF|TANAKAN|TEBONIN FORTE|TEBONIN INTENS|TEBONIN SPEZIAL|YIN XING WHOLE|YINXINGYE";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2109196";"GINSENG, AMERICAN";"AFX-02|AFX-2|AMERICAN GINSENG|AMERICAN GINSENG ROOT|AMERICAN GINSENG WHOLE|ARALIA QUINQUEFOLIA|ARALIA QUINQUEFOLIA ROOT|GINSENG (PANAX QUINQUEFOLIUS)|GINSENG QUINQUEFOLIUM ROOT|GINSENG, AMERICAN|GINSENG, NORTH AMERICAN|NORTH AMERICAN GINSENG|PANACIS QUINQUEFOLII RADIX|PANAX AMERICANUS ROOT|PANAX CUNEATUS ROOT|PANAX QUINQUEFOLIUM ROOT|PANAX QUINQUEFOLIUM WHOLE|PANAX QUINQUEFOLIUS|PANAX QUINQUEFOLIUS ROOT|PANAX QUINQUEFOLIUS ROOT POWDER|PANAX QUINQUEFOLIUS WHOLE|SANG ROOT|SANG WHOLE|XI YANG SHEN|XIYANGSHEN";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108467";"GINSENG, ASIAN";"ARALIA GINSENG ROOT|ASIAN GINSENG|ASIAN GINSENG ROOT|ASIAN GINSENG WHOLE|B1673|CHINESE GINSENG ROOT|CHINESE GINSENG WHOLE|GINSENG|GINSENG (PANAX GINSENG)|GINSENG RADIX|GINSENG RADIX ET RHIZOMA|GINSENG RADIX ET RHIZOMA RUBRA|GINSENG ROOT|GINSENG, ASIAN|GINSENG, KOREAN|HONG SHEN ROOT|HONG SHEN WHOLE|HONGSHEN|INSAM ROOT|INSAM WHOLE|KOREAN GINSENG|KOREAN GINSENG ROOT|KOREAN GINSENG WHOLE|MAN ROOT|MAN WHOLE|NINJIN ROOT|NINJIN WHOLE|PANAX GINSENG|PANAX GINSENG C. A. MEYER. ROOT|PANAX GINSENG RHIZOME|PANAX GINSENG ROOT|PANAX GINSENG ROOT POWDER|PANAX GINSENG WHOLE|PANAX SCHINSENG ROOT|PANAX SCHINSENG WHOLE|PANAX VERUS ROOT|PROSAPOGENIN|RED GINSENG|REN SENG ROOT|REN SENG WHOLE|REN SHEN|REN SHEN ROOT|REN SHEN WHOLE|RENSHEN|TRUE GINSENG ROOT|TRUE GINSENG WHOLE";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108133";"POLIGLUSAM";"CHITOSAN|POLIGLUSAM";"Small molecule";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297904";"BAY-1093884";"BAY-1093884|BAY1093884|BEFOVACIMAB";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095167";"BEFOTERTINIB";"BEFOTERTINIB|D 0316|D-0316|D0316";"Small molecule";"2.0";"567.62";"";"";"5.54";"87.55";"8";"2";"2";"11";"N";"0.23";"13.64";"8.87";"5.44";"3.96";"4";"MOL";"0";"41";"9";"2";"2";"567.2570";"-1.35";"BASE";"C29H32F3N7O2";"C=CC(=O)Nc1cc(Nc2nccc(-c3cn(CC(F)(F)F)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C";"USOCZVZOXKTJTI-UHFFFAOYSA-N"
"CHEMBL2096656";"TECHNETIUM TC 99M PENTETATE";"AN-DTPA|DRAXIMAGE DTPA|DTPA|HUMAN SERUM ALBUMIN DIETHYLENETRIAMINEPENTAACETIC ACID TECHNETIUM (99MTC) INJECTION|MPI DTPA KIT - CHELATE|TECHNETIUM (99MTC) PENTETIC ACID|TECHNETIUM TC 99M PENTETATE|TECHNETIUM TC 99M PENTETATE SODIUM|TECHNETIUM TC-99M PENTETATE|TECHNETIUM TC-99M PENTETATE KIT|Tc 99m DTPA Kit (chelate)|Techneplex|Technetium tc-99m pentetate kit";"Small molecule";"4.0";"510.21";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"507.9954";"None";"None";"C14H18N3NaO10Tc";"";""
"CHEMBL1201136";"TITANIUM DIOXIDE";"C.I. 77891|CI 77891|CI-(1975)NO.77891|CI-77891|CI-PIGMENT WHITE 6|DUNDEE|E 171|E-171|E171|E45 SUN|INS NO.171|INS-171|NSC-15204|NSC-200C|REFLECTANT|RUTILE|RUTILE (TIO2)|SAGENITE|TITANIA|TITANIUM DIOXIDE|TITANIUM OXIDE|TITANIUM PEROXIDE";"Small molecule";"4.0";"79.86";"1";"1";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"1";"None";"None";"None";"None";"79.9378";"None";"None";"O2Ti";"";""
"CHEMBL2109070";"LACTOBACILLUS ACIDOPHILUS";"ACIDOPHILUS|BACILLUS ACIDOPHILUS WHOLE|BACTERIUM ACIDOPHILUM WHOLE|GYNATREN|LACTEOL|LACTOBACILLUS ACIDOPHILUS|LACTOBACILLUS ACIDOPHILUS WHOLE|LACTOBACTERIUM ACIDOPHILUM WHOLE|LACTOMIN|THERMOBACTERIUM INTESTINALE WHOLE";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545282";"KC-706";"ITX 5061|KC-706|KC706";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3707319";"GRC-15300";"GRC-15300|SAR-292833";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4594568";"KN-026";"ANBENITAMAB|ANTI-HER2 BSAB KN026|KN 026|KN-026|KN026";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297753";"FERROUS BISGLYCINATE";"BISGLYCINO-IRON(II) CHELATE|FERROCHEL|FERROUS BISGLYCINATE|FERROUS GLYCINATE|IRON BIS-GLYCINATE|IRON BIS-GLYCINATE CHELATE";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4298064";"BERDAZIMER SODIUM";"BERDAZIMER SODIUM|NVN-1000|NVN1000|SB-204|SB204|SB208";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL136478";"SODIUM NITROPRUSSIDE";"NIPRIDE|NIPRUSS|NITROPRUSSIDE SODIUM|NSC-755844|Nitropress|SODIUM NITROFERRICYANIDE|SODIUM NITROPRUSSIDE|SODIUM NITROPRUSSIDE ANHYDROUS|SODIUM NITROPRUSSIDE DIHYDRATE|SODIUM NITROPRUSSIDE HYDRATE";"Small molecule";"4.0";"261.92";"112";"630";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"215.9494";"None";"None";"C5FeN6Na2O";"";""
"CHEMBL3545101";"KRP203";"KRP203";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108752";"PEGAPTANIB OCTASODIUM";"PEGAPTANIB|PEGAPTANIB OCTASODIUM";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3707279";"ADAGLOXAD SIMOLENIN";"ADAGLOXAD SIMOLENIN|OBI-822|OPT-822";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"SEQ";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545250";"GSK-2269557";"GSK-2269557|GSK2269557|NEMIRALISIB HYDROCHLORIDE";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297718";"CD40 LIGAND";"AMG-950|CD40 LIGAND|CD40 LIGAND RECOMBINANT|RECOMBINANT CD40-LIGAND|RECOMBINANT HUMAN CD40 LIGAND|SOLUBLE CD154 RECOMBINANT";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297695";"AQ-13";"AQ 13|AQ-13";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108015";"VITAMIN B COMPLEX";"Becotin|Becozym|Betalin Complex|Betalin Compound|VITAMIN B COMPLEX";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201468";"ESTROGENS, ESTERIFIED";"Amnestrogen|ESTERIFIED ESTROGENS|ESTROGENS ESTERIFIED|ESTROGENS, ESTERIFIED|ESTROGENS,ESTERIFIED|EVEX|Estratab|FEMOGEN|Menest";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3544945";"SAR-113945";"SAR-113945";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108744";"SODIUM ALGINATE";"ALGIN|ALGINIC ACID, SODIUM SALT|E-401|FEMA NO. 2014|HYDAGEN 558 P|INS NO.401|INS-401|POLYELECTROLYTE 211|SODIUM ALGINATE|SODIUM ALGINATE 2200-3000";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108201";"DEXTRANOMER";"DEBRISAN|DEBRISORB|DEXTRANOMER";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297271";"BMX-001";"BMX-001";"Small molecule";"2.0";"1253.57";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"1250.3813";"None";"None";"C64H76Cl5MnN8O4";"";""
"CHEMBL2108574";"ANTITHROMBIN III HUMAN";"ANTITHROMBIN|ANTITHROMBIN III|ANTITHROMBIN III (HUMAN)|ANTITHROMBIN III HUMAN|ANTITHROMBIN III, HUMAN|ANTITHROMBIN III,HUMAN|AT III|AT-III|ATENATIV|ATNATIV|HEPARIN COFACTOR B|KYBERNIN P|Kybernin|ORG 10849|THROMBATE III";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545409";"BVT.115959";"BVT.115959";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL25202";"TAMIBAROTENE";"AM-80|AMNOID|Am80|INNO-507|NSC-608000|OP-01|RR-110|SY-1425|TAMIBAROTENE|TM-411|TOS-80T";"Small molecule";"3.0";"351.45";"99";"191";"4.99";"66.40";"2";"2";"0";"3";"N";"0.82";"3.69";"None";"5.35";"2.04";"2";"MOL";"0";"26";"4";"2";"0";"351.1834";"-0.33";"ACID";"C22H25NO3";"CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21";"MUTNCGKQJGXKEM-UHFFFAOYSA-N"
"CHEMBL2105709";"QUIZARTINIB DIHYDROCHLORIDE";"AC-010220 DIHYDROCHLORIDE|AC-220 DIHYDROCHLORIDE|AC010220 2HCL|AC010220.2HCL|AC220|AC220 2HCL|QUIZARTINIB DIHYDROCHLORIDE|QUIZARTINIB HYDROCHLORIDE|QUIZARTINIB MONOHYDROCHLORIDE";"Small molecule";"3.0";"633.60";"8";"8";"5.86";"106.16";"9";"2";"2";"7";"N";"0.26";"8.28";"6.61";"4.99";"5.05";"5";"MOL";"0";"40";"10";"2";"2";"560.2206";"-2.19";"NEUTRAL";"C29H34Cl2N6O4S";"CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1.Cl.Cl";"DHYPGRVMIOATAE-UHFFFAOYSA-N"
"CHEMBL480";"LANSOPRAZOLE";"A-65006|AG-1749|AGOPTON|LANSOPRAZOLE|LANSOX|LANZOPRAZOLE|LANZOR|LIMPIDEX|NSC-758638|OGAST|OGASTORO|OPIREN|PREVACID 24 HR|PREVACID IV|PREVONCO|Prevacid|Prevacid Delayed Release|Prevacid SoluTab|TAKEPRON|ZOTON";"Small molecule";"4.0";"369.37";"215";"952";"3.52";"73.86";"4";"1";"0";"5";"N";"0.70";"9.35";"4.16";"3.03";"3.03";"3";"MOL";"0";"25";"5";"1";"0";"369.0759";"-0.96";"NEUTRAL";"C16H14F3N3O2S";"Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1";"MJIHNNLFOKEZEW-UHFFFAOYSA-N"
"CHEMBL792";"URIC ACID";"2,6,8-TRIOXYPURINE|IDELALISIB METABOLITE M54|LITHIC ACID|NSC-3975|URIC ACID|URICUM ACIDUM";"Small molecule";"2.0";"168.11";"18";"63";"-0.53";"115.15";"6";"4";"0";"0";"N";"0.42";"8.17";"None";"0.75";"0.69";"2";"MOL";"0";"12";"7";"4";"0";"168.0283";"-0.57";"NEUTRAL";"C5H4N4O3";"Oc1nc(O)c2nc(O)[nH]c2n1";"LEHOTFFKMJEONL-UHFFFAOYSA-N"
"CHEMBL17860";"LOFEXIDINE";"LOFEXIDINE";"Small molecule";"4.0";"259.14";"15";"35";"2.76";"33.62";"3";"1";"0";"3";"Y";"0.91";"None";"9.27";"2.66";"0.90";"1";"MOL";"0";"16";"3";"1";"0";"258.0327";"-0.43";"BASE";"C11H12Cl2N2O";"CC(Oc1c(Cl)cccc1Cl)C1=NCCN1";"KSMAGQUYOIHWFS-UHFFFAOYSA-N"
"CHEMBL2107014";"QUINFAMIDE";"Amenide|QUINFAMIDE|WIN 40014|WIN-40014";"Small molecule";"3.0";"354.19";"4";"7";"3.58";"59.75";"4";"0";"0";"3";"N";"0.48";"13.07";"None";"3.56";"3.56";"2";"MOL";"0";"23";"5";"0";"0";"353.0222";"-1.16";"NEUTRAL";"C16H13Cl2NO4";"O=C(Oc1ccc2c(c1)CCCN2C(=O)C(Cl)Cl)c1ccco1";"SBJGFIXQRZOVTO-UHFFFAOYSA-N"
"CHEMBL832";"SULFINPYRAZONE";"ANTURAN|Anturane|NSC-75925|SULFINPYRAZONE|SULPHINPYRAZONE|Sulfinpyrazone";"Small molecule";"4.0";"404.49";"167";"987";"3.80";"63.68";"3";"0";"0";"6";"N";"0.46";"3.86";"None";"3.19";"1.10";"3";"MOL";"0";"29";"5";"0";"0";"404.1195";"0.10";"ACID";"C23H20N2O3S";"O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1";"MBGGBVCUIVRRBF-UHFFFAOYSA-N"
"CHEMBL1186579";"METHYLNALTREXONE";"METHYLNALTREXONE|METHYLNALTREXONE CATION|METHYLNALTREXONE ION|MRZ-2663|Methylnaltrexone";"Small molecule";"4.0";"356.44";"14";"55";"1.67";"66.76";"4";"2";"0";"2";"N";"0.79";"9.90";"None";"-2.49";"-2.34";"1";"MOL";"0";"26";"5";"2";"0";"356.1856";"1.89";"NEUTRAL";"C21H26NO4+";"C[N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5";"JVLBPIPGETUEET-GAAHOAFPSA-O"
"CHEMBL219916";"DOMPERIDONE";"DOMILIUM|DOMPERIDONE|EVOXIN|MOTILIUM 10|MOTILIUM INSTANTS|Motilium|NSC-299589|NSC-759575|R 33,812|R-33812|VIVADONE";"Small molecule";"4.0";"425.92";"256";"679";"3.35";"78.82";"5";"2";"0";"5";"N";"0.51";"12.52";"7.03";"2.90";"2.75";"4";"MOL";"0";"30";"7";"2";"0";"425.1619";"-1.54";"NEUTRAL";"C22H24ClN5O2";"O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1";"FGXWKSZFVQUSTL-UHFFFAOYSA-N"
"CHEMBL1644030";"POTASSIUM BROMIDE";"KALI BROMATUM|NSC-77367|POT BROM|POTASSIUM BROMIDE|Potassium Bromide";"Small molecule";"4.0";"119.00";"6";"6";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"117.8820";"None";"None";"BrK";"[Br-].[K+]";"IOLCXVTUBQKXJR-UHFFFAOYSA-M"
"CHEMBL103";"PROGESTERONE";"CYCLOGEST|Crinone|Endometrin|Gesterol|LUTIGEST|MILPROSA|NSC-64377|NSC-9704|PROCHIEVE|PROGESTA-CARE|PROGESTASERT|PROGESTERONE|PROGESTERONE, MICRONIZED|PROGESTERONUM|Progesterone|Progestin|Prometrium|Regumate|SERENITY FOR WOMEN|Syngestrone|U 3672|UTROGESTAN";"Small molecule";"4.0";"314.47";"287";"1496";"4.72";"34.14";"2";"0";"0";"1";"N";"0.70";"None";"None";"4.15";"4.15";"0";"MOL";"0";"23";"2";"0";"0";"314.2246";"2.23";"NEUTRAL";"C21H30O2";"CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C";"RJKFOVLPORLFTN-LEKSSAKUSA-N"
"CHEMBL1506";"CHLORAMPHENICOL PALMITATE";"CHLORAMBON|CHLORAMPHENICOL PALMITATE|CHLORAMPHENICOLI PALMITAS|CLOROLIFARINA|Chloramphenicol Palmitate|Chlorolifarina|Chloromycetin Palmitate|Chloropal|DETREOPAL|NSC-756675";"Small molecule";"4.0";"561.55";"4";"8";"6.94";"118.77";"6";"2";"2";"21";"N";"0.06";"9.07";"None";"7.80";"7.79";"1";"MOL";"0";"37";"8";"2";"2";"560.2420";"0.02";"NEUTRAL";"C27H42Cl2N2O6";"CCCCCCCCCCCCCCCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1";"PXKHGMGELZGJQE-ILBGXUMGSA-N"
"CHEMBL1305";"ANTAZOLINE";"ANTAZ SULF|ANTAZOLINE|ATAZOLINE|Antazoline|VASOCON-A|Vasocon-A";"Small molecule";"4.0";"265.36";"21";"41";"2.69";"27.63";"3";"1";"0";"5";"N";"0.90";"None";"9.24";"2.88";"1.13";"2";"MOL";"0";"20";"3";"1";"0";"265.1579";"-0.67";"BASE";"C17H19N3";"c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1";"REYFJDPCWQRWAA-UHFFFAOYSA-N"
"CHEMBL13766";"GUAIACOL";"(MU)-METHOXYPHENOL|CREODON|FEMA NO. 2532|GUAIACOL|GUAIASTIL|NSC-3815|O-GUAIACOL|O-HYDROXYANISOLE|PYROGUAIAC ACID";"Small molecule";"3.0";"124.14";"43";"86";"1.40";"29.46";"2";"1";"0";"1";"Y";"0.61";"9.98";"None";"1.51";"1.51";"1";"MOL";"0";"9";"2";"1";"0";"124.0524";"0.50";"NEUTRAL";"C7H8O2";"COc1ccccc1O";"LHGVFZTZFXWLCP-UHFFFAOYSA-N"
"CHEMBL61";"PODOFILOX";"CONDYLINE|Condylox|NSC-24818|PODOFILOX|PODOPHYLLOTOXIN|Podophyllotoxin|WARTICON";"Small molecule";"4.0";"414.41";"326";"2022";"2.41";"92.68";"8";"1";"0";"4";"N";"0.76";"None";"None";"1.62";"1.62";"2";"MOL";"0";"30";"8";"1";"0";"414.1315";"1.51";"NEUTRAL";"C22H22O8";"COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC";"YJGVMLPVUAXIQN-XVVDYKMHSA-N"
"CHEMBL728";"PROCHLORPERAZINE";"COMPRO|Compazine|PROCHLORPERAZINE|PROCHLORPERAZINE MESILATE|PROCHLORPERAZINE MESYLATE|Prochlorperazine|STEMETIL EFF";"Small molecule";"4.0";"373.95";"178";"958";"4.58";"9.72";"4";"0";"0";"4";"N";"0.78";"None";"7.99";"4.38";"3.69";"2";"MOL";"0";"25";"3";"0";"0";"373.1379";"-1.53";"NEUTRAL";"C20H24ClN3S";"CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1";"WIKYUJGCLQQFNW-UHFFFAOYSA-N"
"CHEMBL1560";"CAPTOPRIL";"ACEPRIL|APOPRIL|C09AA01|CAPTOMAX|CAPTOMEX|CAPTOPRIL|CAPTOPRILUM|Capoten|ECOPACE|FARCOPRIL|GARRANIL|HYPOPRESS|HYTENEZE 12.5|HYTENEZE 25|HYTENEZE 50|KAPLON|Lopril|MEPHA|NOYADA|NSC-757419|SA-333|SQ -14225|SQ 14,225|SQ-14225|TENSIOMIN|Tensobon|ZAPTO";"Small molecule";"4.0";"217.29";"201";"2755";"0.63";"57.61";"3";"2";"0";"3";"Y";"0.68";"4.02";"None";"0.73";"-2.42";"0";"MOL";"0";"14";"4";"1";"0";"217.0773";"0.11";"ACID";"C9H15NO3S";"C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O";"FAKRSMQSSFJEIM-RQJHMYQMSA-N"
"CHEMBL1200796";"CYCLOPHOSPHAMIDE";"B-518|CICLOFOSFAMIDE|CYCLOBLASTIN|CYCLOPHOSPHAMIDE|CYCLOPHOSPHAMIDE ANHYDROUS|CYCLOPHOSPHAMIDE HYDRATE|CYCLOPHOSPHAMIDE MONOHYDRATE|CYCLOPHOSPHAMIDUM|CYCLOPHOSPHANUM|CYCLOSTIN|CYTOPHOSPHAN|CYTOPHOSPHANE|CYTOXAN (LYOPHILIZED)|Cytoxan|ENDOXAN|ENDOXAN MONOHYDRATE|ENDOXANA|LYOPHILIZED CYTOXAN|NEOSAR|NSC-26271|NSC-756711|PROCYTOX|REVIMMUNE";"Small molecule";"4.0";"279.10";"20";"30";"1.88";"41.57";"2";"1";"0";"5";"N";"0.61";"13.48";"0.02";"0.10";"0.10";"0";"MOL";"0";"14";"4";"1";"0";"260.0248";"-0.08";"NEUTRAL";"C7H17Cl2N2O3P";"O.O=P1(N(CCCl)CCCl)NCCCO1";"PWOQRKCAHTVFLB-UHFFFAOYSA-N"
"CHEMBL1484";"NICARDIPINE";"NICARDIPINE|NICARDIPINE (STN)|Nicardipine|PERPIDINE";"Small molecule";"4.0";"479.53";"108";"403";"3.68";"111.01";"8";"1";"0";"9";"N";"0.33";"None";"8.10";"3.56";"2.78";"2";"MOL";"0";"35";"9";"1";"0";"479.2056";"-1.11";"NEUTRAL";"C26H29N3O6";"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1";"ZBBHBTPTTSWHBA-UHFFFAOYSA-N"
"CHEMBL1200559";"LACTIC ACID";"ACIDUM LACTICUM|DL- LACTIC ACID|DL-LACTIC ACID|E 270|E-270|E270|FEMA NO. 2611|HIPURE 88|INS NO.270|INS-270|L-LACTIC ACID OR DL-LACTIC ACID|LACTATE|LACTIC ACID|LACTIC ACID, DL-|LACTIC ACID, UNSPECIFIED FORM|LACTIC ACID,BUFFERED|LACTICUM ACIDUM|LUREX|MILK ACID|NSC-367919|ORDINARY LACTIC ACID|PURAC FCC 80|PURAC FCC 88|RACEMIC LACTIC ACID|TONSILLOSAN";"Small molecule";"4.0";"90.08";"112";"279";"-0.55";"57.53";"2";"2";"0";"1";"Y";"0.45";"3.78";"None";"-0.47";"-3.74";"0";"MOL";"0";"6";"3";"2";"0";"90.0317";"0.53";"ACID";"C3H6O3";"CC(O)C(=O)O";"JVTAAEKCZFNVCJ-UHFFFAOYSA-N"
"CHEMBL507674";"CEFOPERAZONE";"CEFOPERAZONE|Cefoperazone|PERACEF";"Small molecule";"4.0";"645.68";"49";"231";"-1.11";"220.26";"13";"4";"2";"9";"N";"0.14";"3.19";"None";"-0.90";"-4.35";"2";"MOL";"0";"44";"17";"4";"2";"645.1424";"-0.92";"ACID";"C25H27N9O8S2";"CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O";"GCFBRXLSHGKWDP-XCGNWRKASA-N"
"CHEMBL50882";"TIRAPAZAMINE";"NSC-130181|SR-259075|SR259075|TIRAPAZAMINE|WIN 59075|WIN-59075";"Small molecule";"3.0";"178.15";"81";"195";"-0.92";"92.79";"4";"1";"0";"0";"N";"0.42";"12.97";"2.18";"-0.29";"-0.29";"2";"MOL";"0";"13";"6";"2";"0";"178.0491";"-0.27";"NEUTRAL";"C7H6N4O2";"Nc1n[n+]([O-])c2ccccc2[n+]1[O-]";"ORYDPOVDJJZGHQ-UHFFFAOYSA-N"
"CHEMBL2178570";"AZD4818";"AZD 4818|AZD-4818|AZD4818";"Small molecule";"2.0";"461.99";"2";"2";"3.39";"94.06";"6";"4";"0";"9";"N";"0.43";"9.29";"9.91";"1.64";"0.15";"2";"MOL";"0";"32";"7";"4";"0";"461.2081";"-0.85";"BASE";"C24H32ClN3O4";"CC(=O)Nc1ccc(O)cc1OC[C@@](C)(O)CNC1CCN(Cc2ccc(Cl)cc2)CC1";"RKWKLTLIBREDHD-DEOSSOPVSA-N"
"CHEMBL134";"CLONIDINE";"CATAPRES-TTS-1|CATAPRES-TTS-2|CATAPRES-TTS-3|CATARPRES-TTS|CLONIDINE|CLONIDINE EXTENDED RELEASE|Catapres|Clorpres|Combipres|Duraclon|NEXICLON XR|ST-155-BS|ST-155BS";"Small molecule";"4.0";"230.10";"192";"1302";"2.36";"36.42";"3";"2";"0";"1";"Y";"0.78";"None";"8.16";"2.49";"1.66";"1";"MOL";"0";"14";"3";"2";"0";"229.0174";"-0.82";"NEUTRAL";"C9H9Cl2N3";"Clc1cccc(Cl)c1NC1=NCCN1";"GJSURZIOUXUGAL-UHFFFAOYSA-N"
"CHEMBL1480";"FELODIPINE";"C08CA02|CABREN|CARDIOPLEN XL|FELODIPINE|FELOGEN XL|FELOTENS XL|FOLPIK XL|H 154/82|H-154/82|KELOC SR|NEOFEL XL|NSC-760343|PARMID XL|PINEFELD XL|PRESLOW|Plendil|VASCALPHA";"Small molecule";"4.0";"384.26";"192";"557";"3.96";"64.63";"5";"1";"0";"4";"N";"0.80";"None";"None";"3.44";"3.44";"1";"MOL";"0";"25";"5";"1";"0";"383.0691";"-0.81";"NEUTRAL";"C18H19Cl2NO4";"CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl";"RZTAMFZIAATZDJ-UHFFFAOYSA-N"
"CHEMBL43708";"IMIPENEM";"IMIPEMIDE|IMIPENEM|IMIPENEM HYDRATE|IMIPENEM MONOHYDRATE|IMIPENEM MONOHYDRATE (H2O)|Imipenem hydrate|MK-0787|NSC-759901";"Small molecule";"4.0";"317.37";"41";"134";"-0.18";"113.72";"5";"4";"0";"7";"N";"0.22";"3.44";"11.80";"-3.80";"-3.80";"0";"MOL";"0";"20";"7";"4";"0";"299.0940";"0.89";"ZWITTERION";"C12H19N3O5S";"C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12.O";"GSOSVVULSKVSLQ-JJVRHELESA-N"
"CHEMBL1201208";"PHENMETRAZINE";"PHENMETRAZINE|Phenmetrazine|Preludin|TRANS-PHENMETRAZINE";"Small molecule";"4.0";"177.25";"1";"2";"1.74";"21.26";"2";"1";"0";"1";"Y";"0.71";"None";"8.22";"1.79";"0.91";"1";"MOL";"0";"13";"2";"1";"0";"177.1154";"0.58";"NEUTRAL";"C11H15NO";"CC1NCCOC1c1ccccc1";"OOBHFESNSZDWIU-UHFFFAOYSA-N"
"CHEMBL894";"BUPROPION";"AMFEBUTAMONE|BUPROPION|BUPROPION EXTENDED RELEASE|BUPROPION SLOW RELEASE|Bupropion|NSC-758686";"Small molecule";"4.0";"239.75";"144";"905";"3.30";"29.10";"2";"1";"0";"3";"N";"0.82";"None";"8.22";"3.27";"2.39";"1";"MOL";"0";"16";"2";"1";"0";"239.1077";"-0.88";"NEUTRAL";"C13H18ClNO";"CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1";"SNPPWIUOZRMYNY-UHFFFAOYSA-N"
"CHEMBL52609";"THYMIDINE";"2'-DEOXYTHYMIDINE|DEOXYRIBOTHYMIDINE|DOXRIBTIMINE|NSC-21548|THYMIDINE|THYMINE-2-DESOXYRIBOSIDE|Thymidin|Thymidinedeoxyriboside|ZIDOVUDINE RELATED COMPOUND D|ZIDOVUDINE RELATED COMPOUND D RS";"Small molecule";"2.0";"242.23";"54";"212";"-1.51";"104.55";"6";"3";"0";"2";"N";"0.58";"9.96";"None";"-1.12";"-1.12";"1";"MOL";"0";"17";"7";"3";"0";"242.0903";"1.04";"NEUTRAL";"C10H14N2O5";"Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O";"IQFYYKKMVGJFEH-XLPZGREQSA-N"
"CHEMBL1899801";"PERFLENAPENT";"ECHOGEN|FC41-12 (PERFLENAPENT/PERFLISOPENT MIXTURE)|NVX-108|PERFLENAPENT";"Small molecule";"2.0";"288.03";"1";"1";"4.02";"0.00";"0";"0";"0";"2";"N";"0.67";"None";"None";"4.18";"4.18";"0";"MOL";"0";"17";"0";"0";"0";"287.9808";"-0.43";"None";"C5F12";"FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F";"NJCBUSHGCBERSK-UHFFFAOYSA-N"
"CHEMBL2109201";"MUMPS VIRUS VACCINE LIVE";"MUMPS VACCINE|MUMPS VACCINE (LIVE ATTENUATED)|MUMPS VIRUS LIVE ANTIGEN, A|MUMPS VIRUS VACCINE LIVE|MUMPS VIRUS VACCINE,LIVE|MUMPS, LIVE ATTENUATED|Mumpsvax";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108698";"WITCH HAZEL";"AMERICAN WITCHHAZEL LEAF|AMERICAN WITCHHAZEL TWIG WATER|AMERICAN WITCHHAZEL WHOLE|DEMADA LOTIO DERM|Dickinson's Witch Hazel Formula|HAMAMELIDIS FOLIUM|HAMAMELIS|HAMAMELIS LEAF|HAMAMELIS MACROPHYLLA LEAF|HAMAMELIS MACROPHYLLA TWIG WATER|HAMAMELIS VIRGINIANA L. LEAF|HAMAMELIS VIRGINIANA LEAF|HAMAMELIS VIRGINIANA TWIG WATER|HAMAMELIS VIRGINIANA WHOLE|WITCH DOCTOR|WITCH HAZEL|WITCH HAZEL LEAF|WITCH HAZEL TWIG WATER|WITCH HAZEL WHOLE|WITCH STIK|WITCH SUN|WITCH-HAZEL LEAF|WITCH-HAZEL TWIG WATER|WITCH-HAZEL WHOLE|WITCHHAZEL TWIG WATER|WITCHHAZEL WHOLE";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4650372";"AG0302-COVID19";"AG0302-COVID19|PVAX1-SARS-COV2";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201532";"THYROTROPIN";"THYROTROPHIN|THYROTROPIN|THYROTROPIN (BOVINE)|Thyrotropin|Thytropar";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"SEQ";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095295";"THR-184";"THR-184|THR184";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095338";"GLPG-3970";"GLPG-3970|GLPG3970";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545229";"DWP05195";"DWP-05195|DWP05195";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4594609";"SR-123781A";"SANORG-123781|SR-123781|SR-123781A|SR123781A";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4298027";"PRX-321";"BIZAXOFUSP|IL4(38-37)-PE38KDEL|MDNA-55|MDNA55|NBI-3001|NBI3001|PRX-321|PRX321";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095236";"DIVARASIB";"DIVARASIB|GDC 6036|GDC-6036";"Small molecule";"2.0";"622.07";"2";"3";"5.09";"100.71";"8";"1";"2";"6";"N";"0.30";"None";"8.63";"6.10";"4.85";"3";"MOL";"0";"43";"9";"2";"2";"621.2242";"-0.53";"BASE";"C29H32ClF4N7O2";"C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4nc(N)cc(C)c4C(F)(F)F)c(Cl)cc23)[C@@H](C)C1";"ZRBPIAWWRPFDPY-IRXDYDNUSA-N"
"CHEMBL5095250";"LY-2880070";"LY 2880070|LY-2880070|LY2880070";"Small molecule";"2.0";"381.44";"";"";"2.45";"109.87";"8";"3";"0";"6";"N";"0.60";"11.39";"9.31";"1.93";"0.00";"3";"MOL";"0";"28";"9";"3";"0";"381.1913";"-1.01";"BASE";"C19H23N7O2";"COc1nc(C)ccc1-c1cc(Nc2cncc(O[C@@H]3CCCNC3)n2)n[nH]1";"LAEFIEWPUJMANC-CYBMUJFWSA-N"
"CHEMBL2103740";"GADOXETATE DISODIUM";"EOVIST|GADOXETATE DISODIUM|GADOXETATE SODIUM|GADOXETIC ACID DISODIUM|GADOXETIC ACID SODIUM SALT|GADOXETIC ACID, DISODIUM|SHL-569B|SODIUM GADOXETATE|ZK 139834|ZK-139834";"Small molecule";"4.0";"687.74";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"682.1121";"None";"None";"C23H29GdN3NaO10";"";""
"CHEMBL5095240";"MUFEMILAST";"HEMAY-005|HEMAY005|MUFEMILAST";"Small molecule";"2.0";"466.54";"";"";"2.50";"119.08";"8";"1";"0";"8";"N";"0.59";"10.71";"None";"1.26";"1.26";"2";"MOL";"0";"31";"9";"1";"0";"466.0868";"-1.21";"NEUTRAL";"C20H22N2O7S2";"CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3csc(NC(C)=O)c3C2=O)ccc1OC";"PRSNGWLHNWGOKD-CQSZACIVSA-N"
"CHEMBL5095368";"BROGIDIRSEN";"BROGIDIRSEN|NCNP-02|NS-089";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095389";"SALMONELLA TYPHI TY2 VI POLYSACCHARIDE ANTIGEN";"SALMONELLA TYPHI TY2 VI POLYSACCHARIDE ANTIGEN|TYPHIM VI|TYPHOID VI POLYSACCHARIDE VACCINE";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201463";"CODEINE POLISTIREX";"CODEINE POLISTIREX|Codeine polistirex";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3990006";"DOCIPARSTAT SODIUM";"DOCIPARSTAT SODIUM|GM-1892|ODSH";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095035";"CAMLIPIXANT";"BLU-5937|CAMLIPIXANT";"Small molecule";"2.0";"458.47";"";"";"2.96";"85.17";"6";"1";"0";"4";"N";"0.65";"13.47";"4.95";"2.27";"2.27";"3";"MOL";"0";"33";"8";"1";"0";"458.1766";"-1.50";"NEUTRAL";"C23H24F2N4O4";"CNC(=O)c1cc(F)c(-c2nc3cc(C)ccn3c2C[C@H]2CN(C(=O)OC)CCO2)c(F)c1";"SEHLMRJSQFAPCJ-HNNXBMFYSA-N"
"CHEMBL4594600";"HUMAN NEUREGULIN-1 RECOMBINANT (177-237)";"HUMAN NEUREGULIN-1 RECOMBINANT (177-237)|NEUCARDIN|RHNRG-1";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2109056";"ECHINACEA PURPUREA, POWDERED";"ECHINACEA PURPUREA, POWDERED";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201645";"INTRINSIC FACTOR";"CASTLE'S INTRINSIC FACTOR|INTRINSIC FACTOR|INTRINSIC FACTOR CONCENTRATE|INTRINSIC FACTOR PORK|INTRINSIC FACTOR, CONCENTRATE";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095264";"ENCUKALNER";"ENCUKALNER|XEN1101";"Small molecule";"2.0";"368.50";"";"";"5.38";"32.34";"2";"1";"1";"3";"N";"0.79";"None";"3.34";"5.99";"5.99";"2";"MOL";"0";"27";"3";"1";"1";"368.2264";"-1.55";"NEUTRAL";"C23H29FN2O";"Cc1cc(N2CCc3cc(F)ccc3C2)cc(C)c1NC(=O)CC(C)(C)C";"FJNPZKZPWVVSON-UHFFFAOYSA-N"
"CHEMBL4594563";"ISIS-463588";"IONIS-FGFR4RX|ISIS-463588|ISIS-FGFR4RX";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2107840";"PATIROMER CALCIUM";"PATIROMER CALCIUM|PATIROMER GLUCITOL CALCIUM|PATIROMER SORBITEX CALCIUM|RLY-5016|RLY-5016S|RLY5016|RLY5016S|VELTASSA";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1681";"IODOHIPPURATE";"Iodohippurate";"Small molecule";"4.0";"305.07";"6";"16";"1.11";"66.40";"2";"2";"0";"3";"N";"0.82";"2.65";"None";"1.45";"-2.05";"1";"MOL";"0";"14";"4";"2";"0";"304.9549";"-1.16";"ACID";"C9H8INO3";"O=C(O)CNC(=O)c1ccccc1I";"CORFWQGVBFFZHF-UHFFFAOYSA-N"
"CHEMBL42";"CLOZAPINE";"CLOZAPINE|CLOZAPINE (CARACO)|CLOZAPINE (CLOZARIL)|CLOZAPINE (FAZACLO)|CLOZAPINE (IVAX)|CLOZAPINE (MYLAN)|CLOZAPINE (TEVA)|CLOZAPINE (UDL)|CLOZAPINE (VERSACLOZ)|CLOZAPINE RESOLUTION MIXTURE|Clozaril|FAZACLO ODT|Fazaclo|HF 1854|HF-1854|LEPONEX|NSC-757429|VERSACLOZ|ZAPONEX";"Small molecule";"4.0";"326.83";"286";"2504";"3.72";"30.87";"4";"1";"0";"0";"N";"0.80";"None";"7.35";"3.40";"3.12";"2";"MOL";"0";"23";"4";"1";"0";"326.1298";"-0.78";"NEUTRAL";"C18H19ClN4";"CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1";"QZUDBNBUXVUHMW-UHFFFAOYSA-N"
"CHEMBL1201093";"METHYL AMINOLEVULINATE HYDROCHLORIDE";"METHYL AMINOLEVULINATE HCL|METHYL AMINOLEVULINATE HYDROCHLORIDE|Metvixia|P-1202";"Small molecule";"4.0";"181.62";"8";"11";"-0.53";"69.39";"4";"1";"0";"4";"N";"0.54";"None";"7.83";"-0.85";"-1.42";"0";"MOL";"0";"10";"4";"2";"0";"145.0739";"0.38";"NEUTRAL";"C6H12ClNO3";"COC(=O)CCC(=O)CN.Cl";"UJYSYPVQHFNBML-UHFFFAOYSA-N"
"CHEMBL277474";"ANTIPYRINE";"ANTIPYRINE|ANTIPYRINUM|Antipyrin|Antipyrine|NSC-7945|PHENAZONE|Phenazon";"Small molecule";"4.0";"188.23";"146";"804";"1.48";"26.93";"3";"0";"0";"1";"Y";"0.67";"None";"0.49";"1.22";"1.22";"2";"MOL";"0";"14";"3";"0";"0";"188.0950";"-1.13";"NEUTRAL";"C11H12N2O";"Cc1cc(=O)n(-c2ccccc2)n1C";"VEQOALNAAJBPNY-UHFFFAOYSA-N"
"CHEMBL1236183";"TAGATOSE";"D-TAGATOSE|TAGATOSE";"Small molecule";"3.0";"180.16";"2";"4";"-3.38";"118.22";"6";"5";"0";"5";"N";"0.30";"12.16";"None";"-3.27";"-3.27";"0";"MOL";"0";"12";"6";"5";"0";"180.0634";"1.84";"NEUTRAL";"C6H12O6";"O=C(CO)[C@@H](O)[C@@H](O)[C@H](O)CO";"BJHIKXHVCXFQLS-PQLUHFTBSA-N"
"CHEMBL1287853";"FEDRATINIB";"FEDRATINIB|Fedratinib|SAR-302503|SAR302503|TG-101348|TG101348";"Small molecule";"4.0";"524.69";"484";"789";"4.82";"108.48";"8";"3";"1";"10";"N";"0.35";"10.21";"9.00";"4.64";"3.23";"3";"MOL";"0";"37";"9";"3";"1";"524.2570";"-1.71";"BASE";"C27H36N6O3S";"Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1";"JOOXLOJCABQBSG-UHFFFAOYSA-N"
"CHEMBL3545232";"AQW051";"AQW051";"Small molecule";"2.0";"294.40";"";"";"3.53";"25.36";"3";"0";"0";"3";"N";"0.87";"None";"8.22";"3.52";"2.64";"2";"MOL";"0";"22";"3";"0";"0";"294.1732";"-0.37";"NEUTRAL";"C19H22N2O";"Cc1ccc(-c2ccc(OC3CN4CCC3CC4)cn2)cc1";"NPDLTEZXGWRMLQ-UHFFFAOYSA-N"
"CHEMBL567";"PERPHENAZINE";"Chlorpiprazine|Decentan|ETAPERAZINE|FENTAZIN|NSC-150866|PERPHENAZINE|PERPHENAZINE FENDIZOATE|PERPHENAZINE MALEATE|Perphenazine|Perphenazine Fendizoate|Trilafon|Trilafon-LA";"Small molecule";"4.0";"403.98";"241";"784";"3.94";"29.95";"5";"1";"0";"6";"N";"0.79";"None";"7.81";"3.69";"3.14";"2";"MOL";"0";"27";"4";"1";"0";"403.1485";"-1.27";"NEUTRAL";"C21H26ClN3OS";"OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1";"RGCVKNLCSQQDEP-UHFFFAOYSA-N"
"CHEMBL4594246";"SULOPENEM ETZADROXIL";"PF-03709270|PF03709270|SULOPENEM ETZADROXIL";"Small molecule";"3.0";"477.63";"";"";"1.80";"116.20";"9";"1";"0";"9";"N";"0.23";"None";"None";"1.05";"1.05";"0";"MOL";"0";"30";"8";"1";"0";"477.0950";"0.33";"NEUTRAL";"C19H27NO7S3";"CCC(CC)C(=O)OCOC(=O)C1=C(S[C@H]2CC[S+]([O-])C2)S[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12";"NBPVNGWRLGHULH-JKOUTOBWSA-N"
"CHEMBL87708";"LOFEPRAMINE";"LOFEPRAMINE";"Small molecule";"4.0";"418.97";"43";"79";"5.78";"23.55";"3";"0";"1";"7";"N";"0.45";"None";"6.53";"6.11";"6.06";"3";"MOL";"0";"30";"3";"0";"1";"418.1812";"-1.09";"NEUTRAL";"C26H27ClN2O";"CN(CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1";"SAPNXPWPAUFAJU-UHFFFAOYSA-N"
"CHEMBL2108597";"FERRIC CARBOXYMALTOSE";"FERRIC CARBOXYMALTOSE|INJECTAFER|IRON DEXTRI-MALTOSE|VIT-45";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297910";"ARTEMIN";"ARTEMIN|BG-00010|BG00010|ENOVIN|NEUBLASTIN";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297226";"CANERPATUREV";"CANERPATUREV|HF10|TBI-1401";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297717";"CD24FC";"CD24FC|CD24IGG1FC|EFPREZIMOD ALFA|MK-7110|SACCOVID";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108390";"FIBRIN";"FACTOR 1A|FIBRIN|HUMAN FIBRIN";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL273862";"HYDROXYCAMPTOTHECIN";"(S)-10-HYDROXYCAMPTOTHECIN|10-HCPT|10-HYDROXYCAMPTOTHECIN|10-Hydroxy Camptothecin|10-Hydroxy-Camptothecin|10-Hydroxycamptothecine|HYDROXYCAMPTOTHECIN|IRINOTECAN RELATED COMPOUND A|NSC-107124";"Small molecule";"3.0";"364.36";"123";"344";"1.79";"101.65";"7";"2";"0";"1";"N";"0.50";"9.65";"3.17";"0.92";"0.91";"3";"MOL";"0";"27";"7";"2";"0";"364.1059";"1.26";"NEUTRAL";"C20H16N2O5";"CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1";"HAWSQZCWOQZXHI-FQEVSTJZSA-N"
"CHEMBL71";"CHLORPROMAZINE";"AMINAZINE|CHLORPROMAZINE|CHLORPROMAZINE HIBENZATE|CHLORPROMAZINE PHENOLPHTHALINATE|CHLORPROMAZINE TANNATE|CHLORPROMAZINUM|Chlorpromazine|ESMIND|Elmarin|FENACTIL|J2.794D|LARGACTILOTHIAZINE|Largactil|Megaphen|NOVOMAZINA|NSC-167745|NSC-226514|PROPAPHENIN|SANOPRON|SKF-2601A|Sonazine|Thorazine|WINTERMIN";"Small molecule";"4.0";"318.87";"269";"3226";"4.89";"6.48";"3";"0";"0";"4";"N";"0.79";"None";"9.20";"4.54";"2.74";"2";"MOL";"0";"21";"2";"0";"0";"318.0957";"-1.54";"BASE";"C17H19ClN2S";"CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21";"ZPEIMTDSQAKGNT-UHFFFAOYSA-N"
"CHEMBL2111090";"DISUFENTON";"";"Small molecule";"3.0";"337.38";"";"";"0.91";"134.81";"5";"2";"0";"3";"N";"0.27";"-2.87";"None";"-2.08";"-4.81";"1";"MOL";"0";"21";"8";"2";"0";"337.0290";"-0.56";"ACID";"C11H15NO7S2";"CC(C)(C)[N+]([O-])=Cc1ccc(S(=O)(=O)O)cc1S(=O)(=O)O";"OVTCHWSLKGENKP-UHFFFAOYSA-N"
"CHEMBL1197051";"ISOXSUPRINE";"DILATOR|ISOXSUPRINE";"Small molecule";"4.0";"301.39";"15";"37";"2.87";"61.72";"4";"3";"0";"7";"N";"0.74";"9.65";"9.00";"2.56";"1.32";"2";"MOL";"0";"22";"4";"3";"0";"301.1678";"-0.14";"BASE";"C18H23NO3";"CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1";"BMUKKTUHUDJSNZ-UHFFFAOYSA-N"
"CHEMBL2107958";"POLYDEXTROSE";"CP-31,081|CP-31081|E-1200|E1200|INS NO.1200|INS-1200|LITESSE|LITESSE III SYRUP|LITESSE ULTRA|MODIFIED POLYDEXTROSES|POLYDEXTROSE|POLYDEXTROSE A|POLYDEXTROSE F|POLYDEXTROSE SOLUTION|POLYDEXTROSE-K|POLYDEXTROSES-1200|STA-LITE";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2096641";"SODIUM PERTECHNETATE TC 99M";"MINITEC|PERTECHNETATE (99MTC) SODIUM|PERTECHNETATE SODIUM TC-99M|Pertscan-99m|RADIOGENIX SYSTEM|SODIUM PERTECHNETATE (99M TC)|SODIUM PERTECHNETATE (99MTC) INJECTION|SODIUM PERTECHNETATE (NA99MTCO4)|SODIUM PERTECHNETATE (TC 99M)|SODIUM PERTECHNETATE TC 99M|SODIUM PERTECHNETATE TC-99M|SODIUM PERTECHNETIUM (99MTC) INJECTION|TECHNELITE|TECHNETIUM (99MTC) PERTECHNETATE|TECHNETIUM TC 99M GENERATOR|TECHNETIUM TC-99M SODIUM PERTECHNETATE|TECHNETIUM TC-99M SODIUM PERTECHNETATE GENERATOR|Tc 99m Generator|Technetium (99Mtc) Pertechnetate|Technetium tc-99m sodium pertechnetate generator|Ultra-Technekow FM";"Small molecule";"4.0";"185.89";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"1";"None";"None";"None";"None";"183.8758";"None";"None";"NaO4Tc";"";""
"CHEMBL1201411";"TECHNETIUM TC 99M FERPENTETATE";"RENOTEC|TECHNETIUM TC 99M FERPENTETATE|TECHNETIUM TC 99M IRON ASCORBATE PENTETIC ACID COMPLEX|TECHNETIUM TC-99M FERPENTETATE|TECHNETIUM TC-99M FERPENTETATE KIT|Technetium tc-99m ferpentetate kit";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108484";"ROSE OIL";"ANIBA ROSAEODORA OIL|FEMA NO. 2156|FEMA NO. 2988, ROSA GALLICA|FEMA NO. 2993, ROSA GALLICA|OIL OF ROSE|ROSA GALLICA FLOWER WATER|ROSE ABSOLUTE (ROSA GALLICA)|ROSE OIL|ROSE OIL, UNSPECIFIED|ROSEWOOD OIL, BRAZILIAN";"Small molecule";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2110576";"TECHNETIUM MEDRONATE";"";"Small molecule";"4.0";"274.00";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"272.8703";"None";"None";"CH6O6P2Tc";"";""
"CHEMBL2108231";"ETAFILCON A";"1-Day ACUVUE|ACUVUE|ETAFILCON A|SUREVUE";"Small molecule";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4300858";"DOTAMTATE";"";"Unknown";"2.0";"1637.88";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"1637.6038";"None";"None";"C65H91N17O16PbS2";"";""
"CHEMBL5095507";"TAS-303";"";"Small molecule";"2.0";"353.46";"";"";"3.65";"47.56";"4";"1";"0";"7";"N";"0.77";"None";"10.02";"3.87";"1.34";"2";"MOL";"0";"26";"4";"1";"0";"353.1991";"0.10";"BASE";"C22H27NO3";"CCCOC(C(=O)OC1CCNCC1)(c1ccccc1)c1ccccc1";"FMRVAGKPRZLTRG-UHFFFAOYSA-N"
"CHEMBL2110914";"FERROUS CITRATE";"";"Small molecule";"4.0";"545.73";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"545.8119";"None";"None";"C12H10Fe3O14";"";""
"CHEMBL5095503";"FLORZOLOTAU";"";"Small molecule";"2.0";"385.46";"";"";"4.17";"67.27";"6";"2";"0";"8";"N";"0.57";"13.35";"6.33";"3.47";"3.43";"3";"MOL";"0";"27";"5";"2";"0";"385.1260";"-1.12";"NEUTRAL";"C20H20FN3O2S";"CNc1ccc(/C=C/C=C/c2nc3ccc(OCC(O)CF)cc3s2)cn1";"XXNYLYXTRMQXJS-ZUVMSYQZSA-N"
"CHEMBL2108073";"PANCREATIN";"COMBIZYM|COTAZYM|CREON|CREON 10000|CREON 25000|CREON 40000|CREON MICRO|EUROBIOL 25000|KREON FOR KINDER|NUTRIZYM|NUTRIZYM 10|NUTRIZYM 22|NUTRIZYM GR|PANCREASE HL|PANCREATIN|PANCREX V|PANCREX V 125|PANCREX V FTE|PANKREON 700|PANZYTRAT 10000|PANZYTRAT 25000|Panteric|ULTRASE MT20";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1200415";"TECHNETIUM TC 99M OXIDRONATE";"99MTC-HDP|OXIDRONIC ACID 99MTC-COMPLEX|TECHNESCAN|TECHNETIUM (99MTC) OXIDRONIC ACID|TECHNETIUM 99MTC OXIDRONATE|TECHNETIUM TC 99M OXIDRONATE|TECHNETIUM TC-99M OXIDRONATE|TECHNETIUM TC-99M OXIDRONATE KIT|TechneScan HDP|Technetium (99Mtc) Medronic Acid|Technetium (99Mtc) Oxidronic Acid|Technetium tc-99m medronate";"Small molecule";"4.0";"290.91";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"288.8652";"None";"None";"CH6O7P2Tc";"";""
"CHEMBL1200857";"TECHNETIUM TC 99M TETROFOSMIN";"99MTC-TETROFOSMIN|MYOVIEW 30ML|Myoview|PPN-1011|TECHNETIUM (99MTC) TETROFOSMIN|TECHNETIUM TC 99M TETROFOSMIN|TECHNETIUM TC-99M TETROFOSMIN|TECHNETIUM TC-99M TETROFOSMIN KIT|TECHNETIUM-99 TETROFOSMIN|Technetium (99Mtc) Tetrofosmin|Technetium tc-99m tetrofosmin kit";"Small molecule";"4.0";"481.37";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"479.1465";"None";"None";"C18H40O4P2Tc";"";""
"CHEMBL1201660";"SAFFLOWER OIL";"LIPOSYN|SAFFLOWER OIL";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2221312";"GADOXETIC ACID";"GADOXETATE|GADOXETIC ACID";"Small molecule";"4.0";"681.75";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"682.1121";"None";"None";"C23H30GdN3O11";"";""
"CHEMBL1200698";"PENTETATE CALCIUM TRISODIUM YB 169";"169YB|COMPOUND 24266|MATERIAL A|MATERIAL-A|MRP-10|PENTETATE CALCIUM TRISODIUM YB 169|PENTETATE CALCIUM TRISODIUM YB-169|YTTERBIUM YB 169 DTPA|YTTERBIUM YB-169 DTPA";"Small molecule";"4.0";"666.29";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"670.9700";"None";"None";"C14H18CaN3Na3O10Yb";"";""
"CHEMBL2096660";"SAMARIUM SM 153 LEXIDRONAM PENTASODIUM";"153SM|CYT-424|Quadramet|SAMARIUM (153 SM) LEXIDRONAM PENTASODIUM|SAMARIUM (153SM) LEXIDRONAM|SAMARIUM SM 153 LEXIDRONAM PENTASODIUM|SAMARIUM SM 153 LEXIDRONAM PENTASODIUM SALT|SAMARIUM SM-153 LEXIDRONAM PENTASODIUM|SM-153 EDTMP PENTASODIUM|Samarium sm-153 lexidronam|Samarium sm-153 lexidronam pentasodium";"Small molecule";"4.0";"695.93";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"694.8026";"None";"None";"C6H12N2Na5O12P4Sm";"";""
"CHEMBL2108215";"AGAR";"AGAR|AGAR (GRACILARIA CONFERVOIDES)|AGAR (GRACILARIA GRACILIS)|AGAR, UNSPECIFIED|AGAR-AGAR|B1033|BENGAL ISINGLASS|CEYLON ISINGLASS|CHINESE ISINGLASS|E-406|FEMA NO. 2012|GELOSE|INS NO.406|INS-406|JAPAN AGAR|LAYOR CARANG|SEAWEED, AGAR, DRIED|SEAWEED, AGAR, RAW|SEAWEED,AGAR,DRIED|SEAWEED,AGAR,RAW";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4802176";"ONO-5334";"ONO-5334";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095404";"BEMNIFOSBUVIR";"AT-511|AT-527 free base|BEMNIFOSBUVIR";"Small molecule";"2.0";"581.54";"";"";"2.57";"184.97";"13";"4";"2";"11";"N";"0.19";"10.24";"6.65";"1.76";"1.75";"3";"MOL";"0";"40";"14";"5";"2";"581.2163";"0.07";"NEUTRAL";"C24H33FN7O7P";"CNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F";"OISLSHLAXHALQZ-HEOQURLSSA-N"
"CHEMBL2109079";"HYETELLOSE";"HYETELLOSE";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2109228";"MAGNESIUM ASPARTATE";"ASPARTIC ACID, MAGNESIUM SALT|MAG-A (MAG 10MMOL)|MAGNASPARTATE (MAG 10MMOL)|MAGNASPARTATE(MAG 10MMOL)|MAGNESIOCARD (MAG 2.5MMOL)|MAGNESIOCARD (MAG 5MMOL)|MAGNESIUM ASPARTATE|MAGNESIUM ASPARTATE ANHYDROUS|MAGNESIUM HYDROASPARTATE";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095027";"OMS405";"OMS405";"Small molecule";"2.0";"323.74";"";"";"4.38";"61.60";"5";"0";"0";"6";"N";"0.44";"None";"None";"4.01";"4.01";"1";"MOL";"0";"19";"5";"0";"0";"323.0148";"-1.06";"NEUTRAL";"C11H15ClNO4PS";"CCP(=S)(Oc1ccc([N+](=O)[O-])cc1Cl)OC(C)C";"QINWTFKFPMRNJP-UHFFFAOYSA-N"
"CHEMBL4594486";"ONC-392";"ONC 392|ONC-392";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297687";"ACP-001";"ACP-001|TRANSCON PEG HGH";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108108";"TETRAFILCON A";"Alliance|Cooper Clear|Cooper Toric|Preference|Preference Standard|Preference Toric|TETRAFILCON A|Vantage|Vantage Thin";"Small molecule";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108458";"NELFILCON A";"NELFILCON A";"Small molecule";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4802224";"FERRIC OXYHYDROXIDE";"DEXFERRUM|FERRIC OXYHYDROXIDE|FERRLECIT|INFED|IRON DEXTRAN|PROFERDEX|VELPHORO|VENOFER";"Small molecule";"4.0";"88.85";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"1";"None";"None";"None";"None";"88.9326";"None";"None";"HFeO2";"";""
"CHEMBL4298071";"HAEMOPHILUS INFLUENZAE TYPE B CAPSULAR POLYSACCHARIDE MENINGOCOCCAL OUTER MEMBRANE PROTEIN CONJUGATE ANTIGEN";"HAEMOPHILUS INFLUENZAE TYPE B CAPSULAR POLYSACCHARIDE MENINGOCOCCAL OUTER MEMBRANE PROTEIN CONJUGATE ANTIGEN|PEDVAXHIB";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2096651";"MANGAFODIPIR TRISODIUM";"ANHYDROUS MANGAFODIPIR TRISODIUM|MAGNAFODIPIR SODIUM|MANGAFODIPIR TRISODIUM|MANGAFODIPIR TRISODIUM SALT|MANGAFODIPIR TRISODIUM, ANHYDROUS|NSC-760070|Teslascan|WIN 59010|WIN-59010";"Small molecule";"4.0";"755.31";"3";"7";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"691.0614";"None";"None";"C22H25MnN4Na3O14P2";"";""
"CHEMBL1200571";"GADOBENATE DIMEGLUMINE";"B-19036|B1903617|GADOBENATE|GADOBENATE DIMEGLUMINE|GADOBENIC ACID|GADOBENIC ACID MEGLUMINE|GADOBENOATE DIMEGLUMINE|Gadobenate dimeglumine|MEGLUMINE GADOBENATE|MULTIHANCE MULTIPACK|Multihance";"Small molecule";"4.0";"862.94";"1";"3";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"863.2072";"None";"None";"C29H45GdN4O16";"";""
"CHEMBL3833339";"AMYL NITRITE";"AMYL NITRITE|AMYL NITRITE (MIXED ISOMERS)|AMYL NITROSUM|NITRAMYL|NITROUS ACID, 3-METHYLBUTYL ESTER|NITROUS ACID, ISOPENTYL ESTER|NSC-7903";"Small molecule";"4.0";"234.30";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"234.1580";"None";"None";"C10H22N2O4";"CC(C)CCON=O.CCC(C)CON=O";"XNCKCDBPEMSUFA-UHFFFAOYSA-N"
"CHEMBL1773903";"FUCOXANTHIN";"ALL-TRANS-FUCOXANTHIN|CHEBI:5186|FUCOXANTHIN|FUCOXANTHIN, ALL-TRANS-|SEBATROL";"Small molecule";"2.0";"632.88";"5";"5";"8.14";"96.36";"6";"2";"2";"10";"N";"0.08";"None";"None";"6.30";"6.30";"0";"MOL";"0";"46";"6";"2";"2";"632.4077";"2.42";"NEUTRAL";"C40H56O6";"CC(=O)O[C@H]1CC(C)(C)C(=C=C/C(C)=C/C=C/C(C)=C/C=C(C)/C=C/C=C(\C)C(=O)C[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)[C@](C)(O)C1";"MNUMHDZZMWCBBX-JWAQYZNWSA-N"
"CHEMBL24991";"S-ADENOSYL-L-METHIONINE";"S-ADENOSYL-L-METHIONINE";"Small molecule";"2.0";"398.45";"2";"2";"-3.26";"185.46";"11";"4";"1";"7";"N";"0.34";"1.71";"9.41";"-5.32";"-5.32";"2";"MOL";"0";"27";"11";"6";"2";"398.1372";"0.91";"ZWITTERION";"C15H22N6O5S";"C[S+](CCC(N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O";"MEFKEPWMEQBLKI-YDBXVIPQSA-N"
"CHEMBL1207366";"GW468816";"GW-468816|GW468816";"Small molecule";"2.0";"368.82";"";"";"3.80";"69.64";"3";"2";"0";"2";"N";"0.79";"3.87";"0.75";"2.95";"-0.28";"2";"MOL";"0";"26";"5";"2";"0";"368.0928";"-0.37";"ACID";"C20H17ClN2O3";"O=C(O)C1C/C(=C2/CCN(c3ccccc3)C2=O)c2ccc(Cl)cc2N1";"XDKRVNKVAKCFGW-FOCLMDBBSA-N"
"CHEMBL1998966";"PIFOXIME";"PIFOXIME";"Small molecule";"4.0";"276.34";"2";"6";"2.28";"62.13";"4";"1";"0";"4";"N";"0.52";"7.76";"2.14";"1.35";"1.19";"1";"MOL";"0";"20";"5";"1";"0";"276.1474";"-1.20";"NEUTRAL";"C15H20N2O3";"C/C(=N\O)c1ccc(OCC(=O)N2CCCCC2)cc1";"XUDSQIDNHJMBBW-FOWTUZBSSA-N"
"CHEMBL4297142";"CASPOFUNGIN ACETATE";"CASPOFUNGIN ACETATE|CASPOFUNGIN DIACETATE|Cancidas|MK-0991";"Small molecule";"4.0";"1213.43";"2";"4";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1092.6431";"None";"None";"C56H96N10O19";"CC(=O)O.CC(=O)O.CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O";"OGUJBRYAAJYXQP-LLXMLGLCSA-N"
"CHEMBL3215298";"ABAMECTIN";"ABAMECTIN|AGRI-MEK|AVERMECTIN B1|AVOMEC|BOVITIN|DORATECT|DUOMECTIN|DUOTIN|Endecto|Enzec|Enzek|MK-0936|MK-936|NSC-758202|Parafoil|Vertimil|Zectin";"Unknown";"3.0";"1732.15";"134";"818";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1730.9688";"None";"None";"C95H142O28";"CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2.CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3/C(C)=C/C[C@@H]4C[C@@H](C[C@]5(C=C[C@H](C)[C@@H](C(C)C)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@H]5OC/C(=C\C=C\[C@@H]3C)[C@]54O)C[C@@H]2OC)O[C@@H](C)[C@@H]1O";"IBSREHMXUMOFBB-JFUDTMANSA-N"
"CHEMBL9960";"AZD-7624";"AZD 7624|AZD-7624";"Small molecule";"2.0";"366.46";"4";"4";"5.78";"41.99";"2";"1";"1";"5";"N";"0.49";"None";"2.18";"5.90";"5.90";"4";"MOL";"0";"28";"3";"1";"1";"366.1732";"-1.19";"NEUTRAL";"C25H22N2O";"CC[C@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1";"MXNGYQJJYRVGGJ-QFIPXVFZSA-N"
"CHEMBL3545231";"ABT-126";"ABT-126|NELONICLINE";"Small molecule";"2.0";"313.43";"";"";"2.92";"38.25";"5";"0";"0";"3";"N";"0.87";"None";"7.86";"2.71";"2.12";"2";"MOL";"0";"22";"4";"0";"0";"313.1249";"-0.32";"NEUTRAL";"C17H19N3OS";"c1ccc(-c2nnc(O[C@@H]3C4CC5C[C@H]3CN(C5)C4)s2)cc1";"QZDCYUCETTWCMO-CDFKWJNJSA-N"
"CHEMBL2105656";"TELCAGEPANT POTASSIUM";"TELCAGEPANT POTASSIUM|TELCAGEPANT POTASSIUM ETHANOL|TELCAGEPANT POTASSIUM SALT MONOETHANOLATE";"Small molecule";"3.0";"650.69";"";"";"3.69";"103.33";"5";"2";"1";"4";"N";"0.47";"10.69";"3.16";"2.63";"2.63";"3";"MOL";"0";"40";"9";"2";"1";"566.2065";"-1.42";"NEUTRAL";"C28H32F5KN6O4";"CCO.O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c([O-])nc3ncccc32)CC1.[K+]";"DYXNKCSVHJFUSS-LEVQAPRMSA-M"
"CHEMBL2105897";"BARIUM SULFATE";"BARII SULFAS|BARITE (BA(SO4))|BARIUM SULFATE|BARYTES|Bar-test|Baricon|Barocat|Barosperse|Barosperse II|Barotrast|C.I. PIGMENT WHITE 21|C.I. PIGMENT WHITE 22|CI 77120|E-Z-CAT DRY|E-Z-HD|E-Z-PAQUE|ENTERO VU 24%|Epi-C|Epi-Stat 57|Epi-Stat 61|Esophotrast|LIQUID E-Z-PAQUE|Oratrast|READI-CAT 2|READI-CAT 2 SMOOTHIE|READI-CAT 2 SMOOTHIES|READI-CAT2|READI-CAT2 SMOOTHIES|SACHTOPERSE AB-TM 18383|SPEZIALSORTE AI|TAGITOL V|VARIBAR|VARIBAR HONEY|VARIBAR NECTAR|VARIBAR PUDDING|VARIBAR THIN HONEY|VARIBAR THIN LIQUID|VOLUMEN";"Small molecule";"4.0";"233.39";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"233.8570";"None";"None";"BaO4S";"O=S(=O)([O-])[O-].[Ba+2]";"TZCXTZWJZNENPQ-UHFFFAOYSA-L"
"CHEMBL1906890";"HYDROQUINIDINE";"DIHYDROQUINIDINE|HYDROCONCHININE|HYDROQUINIDINE|NSC-757410";"Small molecule";"3.0";"326.44";"4";"7";"3.40";"45.59";"4";"1";"0";"4";"N";"0.94";"13.89";"9.18";"2.82";"1.04";"2";"MOL";"0";"24";"4";"1";"0";"326.1994";"0.60";"BASE";"C20H26N2O2";"CC[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12";"LJOQGZACKSYWCH-NBGVHYBESA-N"
"CHEMBL506871";"VELIPARIB";"ABT-888|PARP-1 INHIBITOR ABT-888|VELIPARIB";"Small molecule";"3.0";"244.30";"619";"748";"1.26";"83.80";"3";"3";"0";"2";"N";"0.74";"10.24";"9.32";"0.51";"-1.17";"2";"MOL";"0";"18";"5";"4";"0";"244.1324";"-0.08";"BASE";"C13H16N4O";"C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1";"JNAHVYVRKWKWKQ-CYBMUJFWSA-N"
"CHEMBL1262";"OXICONAZOLE";"OXICONAZOLE|Oxiconazole|Oxistat|Oxizole";"Small molecule";"4.0";"429.13";"130";"606";"6.12";"39.41";"4";"0";"1";"6";"N";"0.35";"None";"6.74";"5.84";"5.78";"3";"MOL";"0";"26";"4";"0";"1";"426.9813";"-1.47";"NEUTRAL";"C18H13Cl4N3O";"Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1";"QRJJEGAJXVEBNE-HKOYGPOVSA-N"
"CHEMBL83527";"PTEROSTILBENE";"4-(3,5-Dimethoxystyryl)Phenol|PTEROSTILBENE|PTEROSTILBENE, (E)-|Pterostilben|TRANS-PTEROSTILBENE";"Small molecule";"2.0";"256.30";"107";"260";"3.58";"38.69";"3";"1";"0";"4";"N";"0.85";"9.00";"None";"3.69";"3.68";"2";"MOL";"0";"19";"3";"1";"0";"256.1099";"0.38";"NEUTRAL";"C16H16O3";"COc1cc(/C=C/c2ccc(O)cc2)cc(OC)c1";"VLEUZFDZJKSGMX-ONEGZZNKSA-N"
"CHEMBL2110926";"ETAFEDRINE";"(-)-ETAFEDRINE|ETAFEDRINE|ETAFEDRINE, (-)-|MENETRYL|NOVEDRIN";"Small molecule";"4.0";"193.29";"";"";"2.06";"23.47";"2";"1";"0";"4";"N";"0.79";"13.88";"9.14";"2.06";"0.32";"1";"MOL";"0";"14";"2";"1";"0";"193.1467";"-0.18";"BASE";"C12H19NO";"CCN(C)C(C)C(O)c1ccccc1";"IRVLBORJKFZWMI-UHFFFAOYSA-N"
"CHEMBL2205807";"ABAMETAPIR";"5,5'-DIMETHYL-2,2'-DIPYRIDYL|6,6'-BI-3-PICOLINE|ABAMETAPIR|HA-44|Ha44|Xeglyze";"Small molecule";"4.0";"184.24";"6";"24";"2.76";"25.78";"2";"0";"0";"1";"Y";"0.68";"None";"3.80";"2.98";"2.98";"2";"MOL";"0";"14";"2";"0";"0";"184.1000";"-0.84";"NEUTRAL";"C12H12N2";"Cc1ccc(-c2ccc(C)cn2)nc1";"PTRATZCAGVBFIQ-UHFFFAOYSA-N"
"CHEMBL3547132";"FLUORODOPA";"";"Small molecule";"4.0";"215.18";"";"";"0.19";"103.78";"4";"4";"0";"3";"N";"0.54";"1.32";"9.40";"-1.65";"-1.69";"1";"MOL";"0";"15";"5";"5";"0";"215.0594";"0.48";"ZWITTERION";"C9H10FNO4";"N[C@@H](Cc1cc(O)c(O)cc1F)C(=O)O";"PAXWQORCRCBOCU-LURJTMIESA-N"
"CHEMBL5095202";"VIMSELTINIB";"DCC-3014|DP-6865|VIMSELTINIB";"Small molecule";"3.0";"431.50";"17";"59";"3.56";"99.75";"9";"1";"0";"6";"N";"0.50";"None";"4.55";"2.20";"2.20";"4";"MOL";"0";"32";"9";"1";"0";"431.2070";"-1.27";"NEUTRAL";"C23H25N7O2";"Cc1nc(-c2cnc(NC(C)C)n(C)c2=O)ccc1Oc1ccnc(-c2cnn(C)c2)c1";"TVGAHWWPABTBCX-UHFFFAOYSA-N"
"CHEMBL980";"GUAIFENESIN";"Amonidron|CVT-2534|FAMEL|FRANOLYN CHESTY|GLYCERYL GUAIACOLATE|GUAIACOL GLYCERYL ETHER|GUAIFENESIN|GUAIFENSIN|GUAIPHENESIN|Gecolate|Glycerol Guaiacolate|Guaiphenesin|HUSTOSIL|Humabid|LIQUFRUTA|METHPHENOXYDIOL|Mucinex|NIROLEX FOR CHESTY COUGH DECONGESTANT|NSC-62112|ROBITUSSIN|Robitussin|TIXYLIX CHESTY COUGH";"Small molecule";"4.0";"198.22";"122";"315";"0.43";"58.92";"4";"2";"0";"5";"N";"0.72";"13.62";"None";"0.34";"0.34";"1";"MOL";"0";"14";"4";"2";"0";"198.0892";"0.26";"NEUTRAL";"C10H14O4";"COc1ccccc1OCC(O)CO";"HSRJKNPTNIJEKV-UHFFFAOYSA-N"
"CHEMBL1440";"TETRACYCLINE";"ACHROMYCIN V|Achromycin|Cyclopar|E701|ECONOMYCIN|Liquamycin|NSC-108579|PANMYCIN|SUPRAMYCIN|SUSTAMYCIN|TETRABID ORGANON|TETRACYCLINE|Tetracycline|Tetracyn|Vetquamycin";"Small molecule";"4.0";"444.44";"339";"5168";"-0.21";"181.62";"9";"6";"1";"2";"N";"0.34";"2.91";"8.81";"-3.47";"-3.70";"1";"MOL";"0";"32";"10";"7";"1";"444.1533";"1.70";"ZWITTERION";"C22H24N2O8";"CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12";"OFVLGDICTFRJMM-WESIUVDSSA-N"
"CHEMBL493737";"METHYLINOSITOL";"3-O-METHYL-D-CHIRO-INOSITOL|Cathrtomannitol|D-3-O-METHYL-CHIRO-INOSITOL|D-CHIRO-INOSITOL, 3-O-METHYL-|D-PINITOL|INOSITOL, 3-O-METHYL-, D-CHIRO-|INZITOL|MATEZIT|METHYLINOSITOL|NDI 18|NIC5-15|NSC-128700|PINIOL|PINITOL|PINITOL B";"Small molecule";"2.0";"194.18";"9";"12";"-3.18";"110.38";"6";"5";"0";"1";"N";"0.30";"12.36";"None";"-3.14";"-3.14";"0";"MOL";"0";"13";"6";"5";"0";"194.0790";"1.56";"NEUTRAL";"C7H14O6";"CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O";"DSCFFEYYQKSRSV-KLJZZCKASA-N"
"CHEMBL1201131";"PIPERONYL BUTOXIDE";"NSC-8401|PIPERONYL BUTOXIDE|PIPERONYL BUTOXIDE TECHNICAL";"Small molecule";"4.0";"338.44";"15";"54";"3.72";"46.15";"5";"0";"0";"13";"N";"0.51";"None";"None";"4.10";"4.10";"1";"MOL";"0";"24";"5";"0";"0";"338.2093";"-0.01";"NEUTRAL";"C19H30O5";"CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2";"FIPWRIJSWJWJAI-UHFFFAOYSA-N"
"CHEMBL105";"MITOMYCIN";"AMETYCINE|JELMYTO|MITOCIN-C|MITOMYCIN|MITOMYCIN C|MITOMYCIN-C|MITOSOL|MITOZYTREX|MUAMYCIN|Mutamycin|Mytozytrex|NSC-26980|UGN-101|UGN-102";"Small molecule";"4.0";"334.33";"880";"2460";"-1.65";"146.89";"8";"3";"0";"3";"N";"0.41";"None";"5.60";"-1.05";"-1.05";"0";"MOL";"0";"24";"9";"5";"0";"334.1277";"2.07";"NEUTRAL";"C15H18N4O5";"CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12";"NWIBSHFKIJFRCO-WUDYKRTCSA-N"
"CHEMBL3544971";"DEXTROAMPHETAMINE SULFATE";"AMPHETAMINE SULFATE, DEXTRO|D-AMPHETAMINE HEMISULFATE SALT|DEXAMFETAMINE SULFATE|DEXAMPHETAMINE SULFATE|DEXAMPHETAMINE SULPHATE|DEXTROAMPHETAMINE SULFATE|DEXTROAMPHETAMINE SULFATE CII|DEXTROAMPHETAMINE SULPHATE|DEXTROSTAT|Dexampex|Dexedrine|Ferndex|NSC-27104";"Small molecule";"4.0";"368.50";"3";"6";"1.58";"26.02";"1";"1";"0";"2";"Y";"0.65";"None";"10.01";"1.80";"-0.67";"1";"MOL";"0";"10";"1";"2";"0";"135.1048";"-0.02";"BASE";"C18H28N2O4S";"C[C@H](N)Cc1ccccc1.C[C@H](N)Cc1ccccc1.O=S(=O)(O)O";"PYHRZPFZZDCOPH-QXGOIDDHSA-N"
"CHEMBL184";"ACYCLOVIR";"ACICLOVIR|ACICLOVIRUM|ACYCLOVIR|AVACLYR|AVERT|AVIRAL|Aciclovir|Acycloguanosine|CLEARSORE|CYMEX ULTRA|Cyclovir|DUVIMEX|GERPEVIR|HERPETAD|LIPSORE|LYPSYL|NOVIRUS|NSC-645011|NSC-758477|RANOVIR|SITAVIG|SOOTHELIP|SORAWAY|VIRALIEF|VIRASORB|VIROVIR 200|VIROVIR 400|VIROVIR 800|Zovirax";"Small molecule";"4.0";"225.21";"268";"3283";"-1.33";"119.05";"7";"3";"0";"4";"N";"0.55";"10.16";"0.60";"-1.55";"-1.55";"2";"MOL";"0";"16";"8";"4";"0";"225.0862";"-0.10";"NEUTRAL";"C8H11N5O3";"Nc1nc2c(ncn2COCCO)c(=O)[nH]1";"MKUXAQIIEYXACX-UHFFFAOYSA-N"
"CHEMBL318191";"TONABERSAT";"SB-220453|TONABERSAT";"Small molecule";"2.0";"391.83";"4";"13";"3.68";"75.63";"4";"2";"0";"3";"N";"0.78";"12.39";"None";"2.87";"2.87";"2";"MOL";"0";"27";"5";"2";"0";"391.0987";"-0.20";"NEUTRAL";"C20H19ClFNO4";"CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccc(F)c(Cl)c1)[C@H](O)C(C)(C)O2";"XLIIRNOPGJTBJD-ROUUACIJSA-N"
"CHEMBL173373";"ETHYL PYRUVATE";"2-Oxo-Propionic Acid Ethyl Ester|CTI-01|FEMA NO. 2457|NSC-48386|PYRUVIC ACID ETHYL ESTER|PYRUVIC ACID, ETHYL ESTER|ethyl pyruvate";"Small molecule";"2.0";"116.12";"1";"2";"0.14";"43.37";"3";"0";"0";"2";"Y";"0.38";"None";"None";"0.80";"0.80";"0";"MOL";"0";"8";"3";"0";"0";"116.0473";"0.23";"NEUTRAL";"C5H8O3";"CCOC(=O)C(C)=O";"XXRCUYVCPSWGCC-UHFFFAOYSA-N"
"CHEMBL1201201";"METHAMPHETAMINE";"(S)-PHENYLMETHYLAMINOPROPANE|J6.362B|METAMFETAMINE|METHAMPHETAMINE|NSC-25115";"Small molecule";"4.0";"149.24";"27";"77";"1.84";"12.03";"1";"1";"0";"3";"Y";"0.69";"None";"10.21";"2.24";"-0.44";"1";"MOL";"0";"11";"1";"1";"0";"149.1204";"-0.21";"BASE";"C10H15N";"CN[C@@H](C)Cc1ccccc1";"MYWUZJCMWCOHBA-VIFPVBQESA-N"
"CHEMBL593019";"PYRIDOXAMINE";"PYRIDOXAMINE|PYRIDOXYLAMINE";"Small molecule";"2.0";"168.20";"16";"25";"0.05";"79.37";"4";"3";"0";"2";"N";"0.58";"7.81";"9.61";"-1.61";"-2.05";"1";"MOL";"0";"12";"4";"4";"0";"168.0899";"0.51";"BASE";"C8H12N2O2";"Cc1ncc(CO)c(CN)c1O";"NHZMQXZHNVQTQA-UHFFFAOYSA-N"
"CHEMBL379845";"METHYL NICOTINATE";"FEMA NO. 3709|METHYL NICOTINATE|METHYLNICOTINATE|NSC-13126|VITATHONE";"Small molecule";"4.0";"137.14";"12";"28";"0.87";"39.19";"3";"0";"0";"1";"Y";"0.54";"None";"3.24";"0.76";"0.76";"1";"MOL";"0";"10";"3";"0";"0";"137.0477";"-0.85";"NEUTRAL";"C7H7NO2";"COC(=O)c1cccnc1";"YNBADRVTZLEFNH-UHFFFAOYSA-N"
"CHEMBL3120215";"OSI-027";"AEVI-006|ASP 7486|ASP-7486|CERC 006|CERC-006|OSI 027|OSI-027";"Small molecule";"2.0";"406.45";"304";"1103";"3.22";"131.42";"7";"3";"0";"4";"N";"0.47";"3.77";"2.27";"2.57";"-0.57";"4";"MOL";"0";"30";"9";"4";"0";"406.1753";"-0.58";"ACID";"C21H22N6O3";"COc1cccc2cc(-c3nc([C@H]4CC[C@H](C(=O)O)CC4)n4ncnc(N)c34)[nH]c12";"JROFGZPOBKIAEW-HAQNSBGRSA-N"
"CHEMBL4802203";"CVN-424";"CVN-424|CVN424";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4594256";"LOBAPLATIN";"LOBAPLATIN|Lobaplatin|NSC-741422";"Small molecule";"3.0";"397.33";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"397.0965";"None";"None";"C9H18N2O3Pt";"";""
"CHEMBL4297263";"AROPLATIN";"AROPLATIN|L-NDDP";"Small molecule";"2.0";"651.79";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"651.3575";"None";"None";"C26H52N2O4Pt";"";""
"CHEMBL4650396";"GPI-0100";"GPI-0100|GPI0100";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4594363";"IRGD";"CEND-1|IRGD";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3301592";"SODIUM ZIRCONIUM CYCLOSILICATE";"LOKELMA|SODIUM ZIRCONIUM CYCLOSILICATE|UXSi-9|ZS|ZS-9";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"1";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297973";"HEPATITIS B VIRUS HBSAG SURFACE PROTEIN ANTIGEN";"ADSORBED HEPATITIS B VACCINE|HBSAG|HEPATITIS B ANTIGEN|HEPATITIS B SURFACE ANTIGEN|HEPATITIS B SURFACE ANTIGENS|HEPATITIS B VACCINE|HEPATITIS B VACCINE (RECOMBINANT)|HEPATITIS B VACCINE RECOMBINANT|HEPATITIS B VIRUS HBSAG SURFACE PROTEIN ANTIGEN|HEPATITIS B VIRUS VACCINE|HEPATITIS-B SURFACE ANTIGEN";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108684";"NELIPEPIMUT-S";"E-75 PEPTIDE|E75 PEPTIDE|HER2 369-377|NELIPEPIMUT S|NELIPEPIMUT-S|NEUVAX";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545020";"MBX-2044";"MBX-2044";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297995";"BAZLITORAN";"BAZLITORAN|IMO-8400";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095037";"BEMNIFOSBUVIR SULFATE";"AT 527|AT-511-hemisulfate salt|AT-527|AT527|BEMNIFOSBUVIR HEMISULFATE|BEMNIFOSBUVIR SULFATE|RO7496998";"Small molecule";"2.0";"1261.16";"";"";"2.57";"184.97";"13";"4";"2";"11";"N";"0.19";"10.24";"6.65";"1.76";"1.75";"3";"MOL";"0";"40";"14";"5";"2";"581.2163";"0.07";"NEUTRAL";"C48H68F2N14O18P2S";"CNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F.CNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F.O=S(=O)(O)O";"QIGYBLSWYRTXCA-ZTVMIBNESA-N"
"CHEMBL5095032";"RG3487";"FACINICLINE HYDROCHLORIDE|MEM 3454|MEM-3454|MEM3454|RG-3487|RG3487";"Small molecule";"2.0";"306.80";"";"";"1.39";"61.02";"3";"2";"0";"2";"N";"0.87";"9.97";"7.85";"1.13";"0.55";"2";"MOL";"0";"20";"5";"2";"0";"270.1481";"-1.02";"NEUTRAL";"C15H19ClN4O";"Cl.O=C(N[C@@H]1CN2CCC1CC2)c1n[nH]c2ccccc12";"CMRLNEYJEPELSM-BTQNPOSSSA-N"
"CHEMBL4594234";"FIRTECAN PEGOL";"EZN-2208|FIRTECAN PEGOL|PEG-SN38";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545343";"ADC3680";"ADC3680|ADC3680B";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201129";"DECITABINE";"2'-DEOXY-5-AZACYTIDINE|DAC|DECITABINE|Dacogen|NSC-127716";"Small molecule";"4.0";"228.21";"98";"156";"-2.14";"123.49";"8";"3";"0";"2";"N";"0.53";"13.89";"None";"-2.16";"-2.16";"1";"MOL";"0";"16";"8";"4";"0";"228.0859";"1.11";"NEUTRAL";"C8H12N4O4";"Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1";"XAUDJQYHKZQPEU-KVQBGUIXSA-N"
"CHEMBL3545393";"XL550";"CS-3150|ESAXERENONE|XL-550|XL550";"Small molecule";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL162036";"BENORILATE";"BENORILATE|BENORYLATE|Benoral|FENASPRATE|TRIADOL|WIN 11450|WIN-11450";"Small molecule";"4.0";"313.31";"11";"39";"2.79";"81.70";"5";"1";"0";"4";"N";"0.69";"None";"None";"2.48";"2.48";"2";"MOL";"0";"23";"6";"1";"0";"313.0950";"-0.77";"NEUTRAL";"C17H15NO5";"CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1";"FEJKLNWAOXSSNR-UHFFFAOYSA-N"
"CHEMBL4298078";"PYRIDOXAMINE DIHYDROCHLORIDE";"NSC-21278|PYRIDORIN|PYRIDOXAMINE DIHYDROCHLORIDE|PYRIDOXAMINE HCL|PYRIDOXAMINE HYDROCHLORIDE|PYRIDOXAMINE, MONOHYDROCHLORIDE";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4650357";"VIPIVOTIDE TETRAXETAN GALLIUM GA-68";"68GA-PSMA-617|PSMA-617 GA-68|VIPIVOTIDE TETRAXETAN GALLIUM GA-68";"Small molecule";"2.0";"1107.06";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"1107.4040";"None";"None";"C49H68GaN9O16";"";""
"CHEMBL4594589";"RETINOIC ACID RECEPTOR .GAMMA.";"RAR GAMMA|RETINOIC ACID RECEPTOR .GAMMA.";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4594613";"VIS-410";"VIS-410|VIS410";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545226";"ACUMAPIMOD";"ACUMAPIMOD|Acumapimod|BCT-197";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1909079";"STANNOUS FLUORIDE";"OMNIGEL|STANNOUS FLUORIDE|Stop|TIN FLUORIDE (SNF2)";"Small molecule";"4.0";"156.71";"106";"584";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"1";"None";"None";"None";"None";"157.8990";"None";"None";"F2Sn";"";""
"CHEMBL2108131";"PLASMINOGEN";"HUMAN PLASMINOGEN|PLASMA TRYPSINOGEN|PLASMINOGEN|PROFIBRINOLYSIN";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545306";"SULFUR HEXAFLUORIDE LIPID MICROSPHERE";"LUMASON|SULFUR HEXAFLUORIDE LIPID MICROSPHERE|SULFUR HEXAFLUORIDE LIPID-TYPE A MICROSPHERES";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201536";"NICOTINE POLACRILEX";"COMMIT|NICORETTE (MINT)|NICOTINE POLACRILEX|Nicorette|Nicotine polacrilex|THRIVE";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095036";"AZENOSERTIB";"AZENOSERTIB|ZN-C3";"Small molecule";"2.0";"526.65";"";"";"3.20";"104.34";"10";"2";"1";"7";"N";"0.35";"13.36";"7.96";"3.68";"3.01";"4";"MOL";"0";"39";"10";"2";"1";"526.2805";"-0.92";"NEUTRAL";"C29H34N8O2";"C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2";"OXTSYWDBUVRXFF-GDLZYMKVSA-N"
"CHEMBL452715";"ALANOSINE";"ALANOSINE|L-ALANOSINE|NSC-153353|NSC-529469|SDX-102";"Small molecule";"2.0";"149.11";"3";"5";"-1.23";"116.22";"5";"3";"0";"4";"N";"0.34";"1.50";"8.67";"-3.56";"-3.58";"0";"MOL";"0";"10";"7";"4";"0";"149.0437";"0.20";"ZWITTERION";"C3H7N3O4";"N[C@@H](CN(O)N=O)C(=O)O";"MLFKVJCWGUZWNV-REOHCLBHSA-N"
"CHEMBL465183";"DIHOMO-GAMMA-LINOLENIC ACID";".GAMMA.-HOMOLINOLENIC ACID|20:3 (.OMEGA.-6) FATTY ACID|20:3(N-6)|8Z,11Z,14Z-EICOSATRIENOIC ACID|BISHOMO-.GAMMA.-LINOLENIC ACID|Cis-8,11,14-Eicosatrienoicacid|DALEUTON|DIHOMO-.GAMMA.-LINOLENIC ACID|DIHOMO-GAMMA-LINOLENIC ACID|DIROLEUTON|DS-107|DS-107G|DS107|DS107G|RO 12-1989";"Small molecule";"2.0";"306.49";"10";"14";"6.44";"37.30";"1";"1";"1";"15";"N";"0.28";"4.89";"None";"6.95";"4.47";"0";"MOL";"0";"22";"2";"1";"1";"306.2559";"1.08";"ACID";"C20H34O2";"CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O";"HOBAELRKJCKHQD-QNEBEIHSSA-N"
"CHEMBL1512677";"AMYLMETACRESOL";"6-N-AMYL-M-CRESOL|AMYLMETACRESOL|THROATIES";"Small molecule";"4.0";"178.27";"4";"5";"3.43";"20.23";"1";"1";"0";"4";"N";"0.70";"10.39";"None";"4.47";"4.47";"1";"MOL";"0";"13";"1";"1";"0";"178.1358";"0.38";"NEUTRAL";"C12H18O";"CCCCCc1ccc(C)cc1O";"CKGWFZQGEQJZIL-UHFFFAOYSA-N"
"CHEMBL1378024";"PROTIONAMIDE";"EKTEBIN|NSC-758962|PETEHA|PROTHIONAMIDE|PROTIONAMIDE|PROTIONAMIDUM|RP 9778|RP-9778|TH-1321|TREVINTIX";"Small molecule";"4.0";"180.28";"18";"68";"1.67";"38.91";"2";"1";"0";"3";"Y";"0.72";"11.89";"4.97";"1.77";"1.77";"1";"MOL";"0";"12";"2";"2";"0";"180.0721";"-1.14";"NEUTRAL";"C9H12N2S";"CCCc1cc(C(N)=S)ccn1";"VRDIULHPQTYCLN-UHFFFAOYSA-N"
"CHEMBL535396";"RIMANTADINE HYDROCHLORIDE";"EXP 126|EXP-126|Flumadine|Meradan|NSC-206764|RIMANTADINE HCL|RIMANTADINE HYDROCHLORIDE|Roflual";"Small molecule";"4.0";"215.77";"21";"61";"2.55";"26.02";"1";"1";"0";"1";"Y";"0.66";"None";"10.14";"2.22";"-0.35";"0";"MOL";"0";"13";"1";"2";"0";"179.1674";"0.19";"BASE";"C12H22ClN";"CC(N)C12CC3CC(CC(C3)C1)C2.Cl";"OZBDFBJXRJWNAV-UHFFFAOYSA-N"
"CHEMBL495";"ALPROSTADIL";"ALPROSTADIL|CAVERJECT IMPULSE|Caverject|Edex|NSC-165559|ONO-1608|PGE1|PROSTAGLANDIN E1|PROSTIN VR|PROSTIN VR PEDIATRIC|Prostin|U-10,136|U-10136|VIRIDAL 10|VIRIDAL 20|VIRIDAL 5|VIRIDAL DUO|VITAROS";"Small molecule";"4.0";"354.49";"95";"1188";"3.48";"94.83";"4";"3";"0";"13";"N";"0.35";"4.35";"None";"3.59";"0.66";"0";"MOL";"0";"25";"5";"3";"0";"354.2406";"1.70";"ACID";"C20H34O5";"CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O";"GMVPRGQOIOIIMI-DWKJAMRDSA-N"
"CHEMBL4650385";"CARRIMYCIN";"4''-ISOVALERYLSPIRAMYCIN|CARRIMYCIN";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201600";"RABIES IMMUNE GLOBULIN";"BayRab|HUMAN RABIES GLOBULIN (HRIG)|HYPERRAB|IMOGAM|KAMRAB|RABIES IMMUNE GLOBULIN|RABIES IMMUNE GLOBULIN (HUMAN)|RABIES IMMUNE GLOBULIN HUMAN|RABIES IMMUNE GLOBULIN, HUMAN|RABIES IMMUNE GLOBULIN,HUMAN|RABIES IMMUNOGLOBULIN|RABIES IMMUNOGLOBULINS|Rabies immunoglobulin";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"SEQ";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3544956";"PYROTINIB";"PYROTINIB|Pyrotinib|SHR-1258";"Small molecule";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545293";"FGF401";"FGF401";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297741";"DASIGLUCAGON";"DASIGLUCAGON|ZP-4207|ZP-GA-1|ZP4207";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095042";"FASEDIENOL";"4-ANDROSTADIENOL|ALORADINE|ANDROSTA-4,16-DIEN-3-OL, (3.BETA.)-|FASEDIENOL|PH94B";"Small molecule";"3.0";"272.43";"";"";"4.48";"20.23";"1";"1";"0";"0";"N";"0.64";"None";"None";"3.82";"3.82";"0";"MOL";"0";"20";"1";"1";"0";"272.2140";"3.05";"NEUTRAL";"C19H28O";"C[C@@]12C=CC[C@H]1[C@@H]1CCC3=C[C@@H](O)CC[C@]3(C)[C@H]1CC2";"NYVFCEPOUVGTNP-DYKIIFRCSA-N"
"CHEMBL4297535";"FISH OIL TRIGLYCERIDES";"FISH OIL TRIGLYCERIDES|OMEGAVEN";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545031";"MK-1029";"MK-1029";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201469";"GRAMICIDIN";"GRAMICIDIN|GRAMICIDIN D|GRAMICIDINS|Gramoderm|NSC-757043";"Small molecule";"4.0";"";"105";"264";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297652";"ANTIMONY";"ANTIMONY|ANTIMONY BLACK|ANTIMONY ELEMENT|ANTIMONY, ELEMENTAL|C.I. 77050|METALLIC ANTIMONY|PREPARED METALLIC ANTIMONY|STIBIUM METALLICUM";"Small molecule";"3.0";"121.76";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"1";"None";"None";"None";"None";"120.9038";"None";"None";"Sb";"";""
"CHEMBL1201544";"IRON DEXTRAN";"Armidexan|COSMOFER|Dexferrum|FERRUM|Ferran 100|IMFERON|IRON DEXTRAN|Infed|Nonemic|Proferdex";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108222";"ALOXIPRIN";"ALAPRIN|ALOXIPRIN|PALAPRIN FTE|PALOXIN|POLYOXYALUMINIUM ACETYLSALICYLATE|POLYOXYALUMINUM ACETYLSALICYLATE|SUPERPYRIN";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095259";"ALOGABAT";"ALOGABAT|RG-7816|RG7816|RO-7017773|RO7017773";"Small molecule";"2.0";"409.45";"";"";"2.63";"112.26";"8";"1";"0";"6";"N";"0.66";"13.97";"4.82";"0.87";"0.87";"3";"MOL";"0";"30";"9";"1";"0";"409.1750";"-1.70";"NEUTRAL";"C21H23N5O4";"Cc1ccc(-c2noc(C)c2COc2ccc(C(=O)NC3CCOCC3)nn2)cn1";"ACZCJTHHWMBFKC-UHFFFAOYSA-N"
"CHEMBL2108126";"PSYLLIUM HUSK";"Hydrocil Instant|Modane Bulk|Mylanta Fiber|PLANTAGO SEED PSYLLIUM HYDROPHYLIC MUCILLOID|PSYLLIUM 85%|PSYLLIUM HUSK|PSYLLIUM HUSK, UNSPECIFIED|PSYLLIUM HYDROPHILIC MUCILLOID|PSYLLIUM MUCILLOID|PSYLLIUM SEED COAT|Syllact";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095361";"MELANOMA-ASSOCIATED ANTIGEN 3";"MELANOMA-ASSOCIATED ANTIGEN 3";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095220";"AZD-5305";"AZD 5305|AZD-5305|AZD5305";"Small molecule";"2.0";"406.49";"19";"64";"1.56";"94.22";"6";"2";"0";"5";"N";"0.67";"13.21";"6.66";"1.38";"1.30";"3";"MOL";"0";"30";"8";"2";"0";"406.2117";"-1.51";"NEUTRAL";"C22H26N6O2";"CCc1cc2ncc(CN3CCN(c4ccc(C(=O)NC)nc4)CC3)cc2[nH]c1=O";"WQAVGRAETZEADU-UHFFFAOYSA-N"
"CHEMBL2108299";"METFORMIN GLYCINATE";"DMMET-01|METFORMIN GLYCINATE";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4298061";"LEXAPTEPID PEGOL";"LEXAPTEPID PEGOL|NOX-H94";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2354773";"AUROTHIOGLUCOSE";"(1-THIO-D-GLUCOPYRANOSATO)GOLD|AUREOTAN|AUREOTAN 100|AUROTHIOGLUCOSE|AURUMINE|AUTHRON|BRENOL|GLYSANOL B|GOLD THIOGLUCOSE|GOLD, (1-THIO-D-GLUCOPYRANOSATO)-|NSC-759601|ORONOL|SOLGANAL B|Solganal";"Small molecule";"4.0";"392.18";"6";"11";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"391.9993";"None";"None";"C6H11AuO5S";"";""
"CHEMBL1201465";"CHYMOTRYPSIN";".ALPHA.-CHYMOTRYPSIN|ALPHA CHYMAR|CHYMAR|CHYMORAL|CHYMORAL FTE|CHYMOTRYPSIN|Catarase|DEANASE DC|ZONULYSIN|Zolyse";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4594241";"TECHNETIUM TC 99M SESTAMIBI";"Cardiolite|MIRALUMA|SESTAMIBI|TC99M RP-30A|TC99M-RP-30A|TECHNETIUM (99M TC) SESTAMIBI|TECHNETIUM (99MTC) SESTAMIBI|TECHNETIUM TC 99M SESTAMIBI|TECHNETIUM TC-99M SESTAMIBI|TECHNETIUM TC-99M SESTAMIBI KIT";"Small molecule";"4.0";"783.91";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"787.5014";"None";"None";"C36H72N6O6Tc";"";""
"CHEMBL1200762";"BETAMETHASONE SODIUM PHOSPHATE";"BETAM-OPHTAL|BETAMETHASONE 21-PHOSPHATE DISODIUM SALT|BETAMETHASONE DISODIUM PHOSPHATE|BETAMETHASONE SODIUM PHOSPHATE|BETNESOL|BETNESOL-N|Celestone|NSC-90616|VISTAMETHASONE|VISTAMETHASONE N";"Small molecule";"4.0";"516.41";"";"";"2.01";"141.36";"6";"4";"0";"4";"N";"0.46";"1.18";"None";"1.56";"-2.01";"0";"MOL";"0";"32";"8";"4";"0";"472.1662";"2.02";"ACID";"C22H28FNa2O8P";"C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+]";"PLCQGRYPOISRTQ-LWCNAHDDSA-L"
"CHEMBL2109198";"METHYLCELLULOSE";"BENECEL MC A15C|CELEVAC|CELLUCON|CELLULOSE METHYL ETHER|CITRUCEL|Cologel|E-461|FEMA NO. 2696|INS NO.461|INS-461|METHYCELLULOSE|METHYL ETHER OF CELLULOSE|METHYLCELLULOSE|METHYLCELLULOSE (1500 CPS)|METHYLCELLULOSE (1500 MPA.S)|METHYLCELLULOSE 1500|METHYLCELLULOSE, UNSPECIFIED|METHYLCELLULOSES|METHYLCELLULOSUM|METOLOSE SM 1500|Methocel A|NILSTIM";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201441";"COLISTIMETHATE SODIUM";"COLIFIN 1 MIU|COLIFIN 2 MIU|COLISTIMETHATE SODIUM|COLOBREATHE|COLY-MYCIN M|Colistimethate sodium|Coly-mycin|NSC-756688|PROMIXIN|W 1929";"Small molecule";"4.0";"";"4";"6";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108237";"CAPSICUM OLEORESIN";"CAPSAICIN OLEORESIN|CAPSICUM ANNUUM RESIN|CAPSICUM CAPSICUM RESIN|CAPSICUM LONGUM RESIN|CAPSICUM OLEORESIN|CAPSICUM OLEORESIN BPC 1973|CAYENNE PEPPER RESIN|CHILI OLEORESIN|FEMA NO. 2234|OLEORESIN CAPSICUM|OLEORESINS OF CAPSICUM";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108414";"BLOOD, WHOLE";"BLOOD, WHOLE|BLOOD, WHOLE HUMAN|WHOLE BLOOD";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2107935";"LYSOZYME CHLORIDE";"ACDEAM|ANTALZYME|IMMUNOZIMA|LANZYME|LEFTOSE|LIKINOZYM|LISOZIMA|LYSOZYME CHLORIDE|LYSOZYME HYDROCHLORIDE|MURAMIDASE HCL|MURAMIDASE HYDROCHLORIDE|MURAZYME|NEUTASE|NEUZYME|TOYOLYSOM-DS";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545356";"VK5211";"LGD-4033|LIGANDROL|VK-5211|VK5211";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297707";"BMS-986207";"BMS 986207|BMS-986207|BMS986207";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201534";"DANAPAROID SODIUM";"DANAPAROID|DANAPAROID SODIUM|ORG 10172|ORG-10172|Orgaran|SODIUM DANAPAROID";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4650400";"INCOMPLETE FREUND'S ADJUVANT";"FREUND'S ADJUVANT INCOMPLETE|INCOMPLETE FREUND'S ADJUVANT|MONTANIDE ISA 51|MONTANIDE ISA 51 VG";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4594472";"EMB-01";"BAFISONTAMAB|EMB-01|EMB01|FIT-013A";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297953";"ANTI-INHIBITOR COAGULANT COMPLEX";"ANTI INHIBITOR COAGULANT COMPLEX|ANTI-INHIBITOR COAGULANT COMPLEX|ANTIINHIBITOR COAGULANT COMPLEX|FACTOR VIII BYPASSING FRACTION|FACTOR VIII INHIBITOR BYPASSING FRACTION|FEIBA";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545412";"K-877";"K-877";"Small molecule";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297796";"NERVE GROWTH FACTOR";".BETA.-NGF|BETA-NERVE GROWTH FACTOR|NERVE GROWTH FACTOR|NERVE GROWTH FACTOR .BETA.|NERVE GROWTH HORMONE|RH-POLYPEPTIDE-14";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201650";"THYROGLOBULIN";"Proloid|THYROGLOBULIN";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095171";"BOCIDELPAR";"ASP-0367|ASP0367|BOCIDELPAR|MA-0211|MTB-1";"Small molecule";"2.0";"460.50";"";"";"6.20";"64.35";"4";"1";"1";"10";"N";"0.37";"4.21";"6.31";"4.70";"3.59";"3";"MOL";"0";"33";"5";"1";"1";"460.1974";"-0.75";"ACID";"C25H27F3N2O3";"Cc1cnc(-c2ccc(C(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O";"FMOPHFSPINWSOV-QGZVFWFLSA-N"
"CHEMBL3707356";"SYL-1001";"SYL-1001|SYL1001|TIVANISIRAN";"Small molecule";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297944";"EDI-200";"APO200|EDI-200|EDI200|FC:EDA-A1 FUSION PROTEIN";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4298054";"STEM BROMELAIN";"BROMELAIN STEM BROMELAIN|DEBRASE|EC 3.4.22.32|ESCHAREX|NEXOBRID|PINEAPPLE STEM BROMELAIN|STEM BROMELAIN";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3707225";"GSK2798745";"GSK-2798745|GSK2798745";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4650410";"NOVAFERON";"NOVA (ARTIFICIAL INTERFERON)|NOVAFERON|RECOMBINANT INTERFERON ALPHA 2B-LIKE PROTEIN";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4298060";"SOY ISOFLAVONES";"NOVASOY|SOLGEN 40|SOY GERM ISOFLAVONES|SOY ISOFLAVONES|SOYA ISOFLAVONES|SOYBEAN ISOFLAVONES|SOYBEAN ISOFLAVOUES";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095172";"BRILAROXAZINE";"BRILAROXAZINE|RP-5063";"Small molecule";"3.0";"450.37";"";"";"4.31";"54.04";"5";"1";"0";"7";"N";"0.64";"11.42";"7.47";"4.14";"3.80";"2";"MOL";"0";"30";"6";"1";"0";"449.1273";"-1.39";"NEUTRAL";"C22H25Cl2N3O3";"O=C1COc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1";"PMKMNTBZJOXTJW-UHFFFAOYSA-N"
"CHEMBL4297372";"ATSM COPPER (II)";"ATSM COPPER (II)|CU(II)ATSM|CU-ATSM";"Small molecule";"2.0";"321.92";"1";"2";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"321.0017";"None";"None";"C8H14CuN6S2";"";""
"CHEMBL4297772";"INTERLEUKIN-7";"CYT 107|CYT-107|CYT107|INTERLEUKIN 7|INTERLEUKIN 7 GLYCOSYLATED|INTERLEUKIN-7|INTERLEUKIN-7 HUMAN RECOMBINANT|SH-POLYPEPTIDE-42";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL317094";"IMIDAPRIL";"HIPERTENE|IMIDAPRIL|IMIDAPRIL HCL|IMIDAPRIL HYDROCHLORIDE|IMIDAPRIL MONOHYDROCHLORIDE|TA 6366|TA-6366|TANATRIL";"Small molecule";"4.0";"405.45";"6";"32";"0.88";"116.25";"6";"2";"0";"9";"N";"0.59";"3.49";"5.22";"-0.23";"-1.81";"1";"MOL";"0";"29";"9";"2";"0";"405.1900";"-0.11";"ACID";"C20H27N3O6";"CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O";"KLZWOWYOHUKJIG-BPUTZDHNSA-N"
"CHEMBL4297347";"DOTAMTATE PB-212";"212PB-DOTAMTATE|ALPHAMEDIX|DOTAMTATE LEAD PB-212|DOTAMTATE PB-212|LEAD-212 DOTAMTATE";"Unknown";"2.0";"1642.67";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"1637.6038";"None";"None";"C65H91N17O16PbS2";"";""
"CHEMBL1358";"FULVESTRANT";"FULVESTRANT|Faslodex|ICI 182,780|ICI-182780|NSC-759879|ZD-9238|ZD9238";"Small molecule";"4.0";"606.78";"51";"397";"8.68";"63.52";"3";"2";"2";"14";"N";"0.13";"10.32";"None";"7.57";"7.57";"1";"MOL";"0";"41";"3";"2";"2";"606.3166";"1.48";"NEUTRAL";"C32H47F5O3S";"C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O";"VWUXBMIQPBEWFH-WCCTWKNTSA-N"
"CHEMBL5095039";"GALLIUM GA 68 GOZETOTIDE";"(68GA)HBED-PSMA|(68GA)PSMA-HBED-CC|68GA-PSMA-11|68GA-PSMA-HBED-CC|68Ga-PSMA-11|DKFZ-PSMA-11 GA-68|GA-68 PSMA-11|GA-68-LABELED PSMA-11|GA-PSMA-HBED-CC GA-68|GALLIUM (68GA) GOZETOTIDE|GALLIUM GA 68 GOZETOTIDE|GALLIUM GA 68 PSMA-11|GALLIUM GA 68-LABELED PSMA LIGAND GLU-UREA-LYS(AHX)-HBED-CC|GALLIUM GA-68 GOZETOTIDE|GALLIUM GA-68 PSMA-11|GALLIUM GOZETOTIDE GA-68|GLU-UREA-LYS(AHX)-HBED-CC GA-68|ILLUCCIX|LOCAMETZ|PROSTAMEDIX|PSMA-11 GA 68|PSMA-11 GA-68|PSMA-HBED-CC GA-68";"Small molecule";"4.0";"1029.92";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"1030.3298";"None";"None";"C44H61GaN6O18";"";""
"CHEMBL4594606";"ANTI-PSGL-1 ANTIBODY SELK2";"ANTI-PSGL-1 ANTIBODY SELK2|SELK2";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297727";"CHOLINE MAGNESIUM TRISALICYLATE";"CHOLINE MAGNESIUM SALICYLATE|CHOLINE MAGNESIUM TRISALICYLATE|NSC-751675|TRILISATE";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297939";"DS-1062";"ADC DS-1062A|DATO-DXD|DATOPOTAMAB DERUXTECAN|DS-1062|DS-1062A|DS1062";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4594473";"ESCIN";"AESCIN|ESCIN";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3707359";"DAXIBOTULINUMTOXINA";"DAXIBOTULINUMTOXINA|DAXIBOTULINUMTOXINA-LANM|Daxxify|RTI-150|RTI150|RTT150";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"SEQ";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108020";"BCG LIVE";"BCG LIVE|BCG VACCINE LIVE INTRADERMAL (TICE)";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL588046";"QUININE HYDROCHLORIDE";"ANHYDROUS QUININE HYDROCHLORIDE|CHININUM MURIATICUM|FEMA NO. 2976|FEMA NO. 2976, DIHYDRATE-|QUININE HCL|QUININE HYDROCHLORIDE|QUININE HYDROCHLORIDE ANHYDROUS|QUININE HYDROCHLORIDE DIHYDRATE|QUININE HYDROCHLORIDE HYDRATE|QUININE MONOHYDROCHLORIDE|QUININE MURIATE|QUININI HYDROCHLORIDUM";"Small molecule";"4.0";"360.89";"10";"41";"3.17";"45.59";"4";"1";"0";"4";"N";"0.88";"13.89";"9.05";"2.51";"0.86";"2";"MOL";"0";"24";"4";"1";"0";"324.1838";"0.83";"BASE";"C20H25ClN2O2";"C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.Cl";"LBSFSRMTJJPTCW-DSXUQNDKSA-N"
"CHEMBL4297892";"ARX-788";"ANVATABART OPADOTIN|ARX 788|ARX-788|ARX788";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108172";"ACACIA";"ACACIA|ACACIA ARABICA|ACACIA CIRCUMMARGINATA RESIN|ACACIA CUFODONTII RESIN|ACACIA MUCILAGE|ACACIA OXYOSPRION RESIN|ACACIA POWDER|ACACIA RUPESTRIS RESIN|ACACIA SENEGAL|ACACIA SENEGAL GUM|ACACIA SENEGAL RESIN|ACACIA SEYAL|ACACIA SPINOSA RESIN|ACACIA VEREK RESIN|ACACIA VOLKII RESIN|ACACIA, SPRAY-DRIED|E-414-|FEMA NO. 2001|GUM ACACIA|GUM ARABIC|GUM ARABIC (ACACIA SENEGAL)|GUM ARABIC (ACACIA SEYAL)|GUM SENEGAL|GUMMI ARABICUM|INS NO.414|INS-414|KHER RESIN|MIMOSA SENEGAL RESIN|RFAUDRAKSHA RESIN|SENEGALIA SENEGAL RESIN|THORNY ACACIA RESIN";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297716";"CARBOGEN";"CARBOGEN|MEDUNA'S MIXTURE";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108512";"HEPATITIS B IMMUNE GLOBULIN";"BayHep B|H-Big|HEPABULIN|HEPATITIS B IMMUNE GLOBULIN|HEPATITIS B IMMUNOGLOBULIN|HUMAN HEPATITIS B IMMUNOGLOBULIN|HUMAN HEPATITIS-B IMMUNOGLOBULIN|HYPERHEP B|Hep-B-Gammagee|IMMUNOGAM|LIBERIM HB|ZUTECTRA";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4298080";"COAGULATION FACTOR IX RECOMBINANT HUMAN";"COAGULATION FACTOR IX RECOMBINANT HUMAN|NONACOG ALFA|NONACOG GAMMA|RECOMBINANT FACTOR IX";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4594537";"DNL-310";"DNL-310|DNL310|ETV:IDS";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL397783";"5-FLUORONICOTINIC ACID";"5-FLUORONICOTINIC ACID";"Small molecule";"3.0";"141.10";"3";"3";"0.92";"50.19";"2";"1";"0";"1";"Y";"0.63";"3.68";"0.80";"0.56";"-2.76";"1";"MOL";"0";"10";"3";"1";"0";"141.0226";"-1.27";"ACID";"C6H4FNO2";"O=C(O)c1cncc(F)c1";"BXZSBDDOYIWMGC-UHFFFAOYSA-N"
"CHEMBL4594284";"PADELIPORFIN";"PADELIPORFIN|TOOKAD|WST-11|WST11";"Small molecule";"4.0";"840.26";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"839.1816";"None";"None";"C37H43N5O9PdS";"";""
"CHEMBL1120";"BISMUTH SUBSALICYLATE";"BISMUTH SALICYLATE|BISMUTH SUBSALICYLATE|Bismukote|Corrective Suspension|Gastro-Cote|NSC-759117|Pepto-Bismol";"Small molecule";"4.0";"362.09";"17";"39";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"361.9992";"None";"None";"C7H5BiO4";"";""
"CHEMBL2108933";"CLOVER, RED";"B2333|CLOVER, RED|CLOVER, RED FLOWERING TOP|COW CLOVER FLOWER|COW CLOVER WHOLE|FEMA NO. 2326|MEADOW CLOVER FLOWER|MEADOW CLOVER WHOLE|PURPLE CLOVER FLOWER|PURPLE CLOVER WHOLE|RED CLOVER|RED CLOVER FLOWER|RED CLOVER FLOWERING TOP|RED CLOVER WHOLE|TREFOIL WHOLE|TRIFOLIUM|TRIFOLIUM BORYSTHENICUM FLOWER|TRIFOLIUM BRACTEATUM FLOWER|TRIFOLIUM LENKORANICUM FLOWER|TRIFOLIUM PRATENSE|TRIFOLIUM PRATENSE (CLOVER) FLOWER|TRIFOLIUM PRATENSE (CLOVER) WHOLE|TRIFOLIUM PRATENSE FLOWER|TRIFOLIUM PRATENSE FLOWERING TOP|TRIFOLIUM PRATENSE WHOLE|TRIFOLIUM UKRAINICUM FLOWER|TRIFOLIUM UKRAINICUM WHOLE";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4298051";"HAFNIUM OXIDE";"HAFNIUM OXIDE|NBTXR3|NSC-158931";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108981";"ANTILYMPHOCYTE IMMUNOGLOBULIN (HORSE)";"ANTI-THYMOCYTE GLOBULIN EQUINE|ANTILYMPHOCYTE IMMUNOGLOBULIN (HORSE)|ATGAM|EQUINE ANTI-THYMOCYTE GLOBULIN|EQUINE THYMOCYTE IMMUNE GLOBULIN|HORSE ANTI-THYMOCYTE GLOBULIN|HORSE ATG";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108813";"WAX, EMULSIFYING";"BUFF|COCONUT OIL|COCONUT OIL, UNHYDROGENATED|EMULFIN|EMULSIF|EMULSIFYING WAX|EPADERM|H.E.B.|LANETTE WAX|LANETTE WAX SX|OIL, COCONUT|OIL,COCNT|WAX, EMULSIFYING";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108851";"ANTIVENIN (CROTALIDAE) POLYVALENT";"ANAVIP|ANTIVENIN (CROTALIDAE) POLYVALENT|ANTIVENIN,CROTALIDAE POLYVALENT|CROTALID ANTIVENIN (EQUINE)|CROTALINE ANTIVENIN|CROTALINE ANTIVENIN, POLYVALENT|IMMUNOGLOBULIN ANTIVENOM CROTALUS|POLYVALENT CROTALIDAE ANTIVENIN|VIPER ANTIVENOM";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297731";"COPPER HISTIDINE";"BISHISTIDINE COPPER(II) SALT|COPPER HISTIDINE|COPPER, BIS(L-HISTIDINATO)-|COPPER, BIS(L-HISTIDINATO-N,O)-|J1.412.545K";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4802199";"BBV-152 ANTIGEN ADJUVATED WITH ALGEL-IMDG";"BBV-152 ANTIGEN ADJUVATED WITH ALGEL-IMDG|COVAXIN";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2109121";"DIPHTHERIA TOXOID";"DIPHTHERIA TOXOID";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2109172";"DIGITALIS";"DIGITALIS|DIGITALIS LEAF|DIGITALIS LEAVES|DIGITALIS PURPUREA|DIGITALIS PURPUREA LEAF|DIGITALIS PURPUREA LEAF EXTRACT|DIGITALIS PURPUREA WHOLE|DIGITALIS, POWDERED|DIGITALIS,POWDERED|Digifortis|Digiglusin|FOXGLOVE LEAF|FOXGLOVE WHOLE|MAO DI HUANG LEAF|MAO DI HUANG WHOLE|PURPLE FOXGLOVE LEAF|PURPLE FOXGLOVE WHOLE";"Small molecule";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108816";"YELLOW FEVER VACCINE";"FLAVIVIRUS YELLOW FEVER VIRUS 17D-204 WHOLE|STAMARIL|YELLOW FEVER VACCINE|YELLOW FEVER VIRUS STRAIN 17D-204|YELLOW FEVER, LIVE ATTENUATED|YF-Vax";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297712";"C16G2";"C16G2|STAMP C16G2";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545281";"AKN-028";"AKN-028";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4802180";"RECOMBINANT HUMAN THROMBOPOIETIN";"RECOMBINANT HUMAN THROMBOPOIETIN";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201516";"PENTOSAN POLYSULFATE SODIUM";"CARTROPHEN|Elmiron|FIBRASE|FIBREZYM|HEMOCLAR|LYSOSAN|NSC-626201|PENTOSAN POLYSULFATE SODIUM|PENTOSAN POLYSULFATE SODIUM SALT|PENTOSAN POLYSULPHATE SODIUM|PZ-68|PZ68|SODIUM PENTOSAN POLYSULPHATE|SP 54|SP-54|SP54|THROMBOCID";"Small molecule";"4.0";"";"2";"19";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201472";"ICODEXTRIN";"Extraneal|ICODEXTRIN";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108130";"PLANTAGO SEED";"BLOND PSYLLIUM SEED COAT|BLONDE PSYLLIUM SEED COAT|DESERT INDIANWHEAT SEED COAT|INDIAN PLANTAIN SEED COAT|INDIAN PSYLLIUM SEED COAT|ISPAGHULA HUSKS|ISPAGHULA SEED COAT|PLANTAGO AFRA L. SEED|PLANTAGO BRUNNEA SEED COAT|PLANTAGO FASTIGIATA SEED COAT|PLANTAGO GOODDINGII SEED COAT|PLANTAGO INDICA L. SEED|PLANTAGO INSULARIS SEED COAT|PLANTAGO MINIMA SEED COAT|PLANTAGO OVATA FORSSK. HUSKS|PLANTAGO OVATA HUSKS|PLANTAGO OVATA SEED COAT|PLANTAGO OVATA SEED HUSK|PLANTAGO SEED|PLANTAGO SEED, UNSPECIFIED|PLANTAIN SEED|PSYLLII SEMEN|PSYLLIUM|PSYLLIUM SEED|PSYLLIUM SEED COATINGS,BLOND|PSYLLIUM SEED HUSK, BLONDE";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545222";"AZD8683";"AZD8683";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3989727";"VITAMIN E";".ALPHA.-TOCOPHEROL|.ALPHA.-TOCOPHEROL ACETATE, DL-|.ALPHA.-TOCOPHEROL SUCCINATE|.ALPHA.-TOCOPHEROL SUCCINATE, D-|.ALPHA.-TOCOPHEROL, D-|.ALPHA.-TOCOPHERYL ACETATE, DL-|.ALPHA.-TOCOPHERYL SUCCINATE|.ALPHA.-TOCOPHERYL SUCCINATE, D-|5,7,8-TRIMETHYLTOCOL|ALL-RAC-ALFA-TOCOPHERYL ACETATE|ALL-RAC-ALPHA-TOCOPHERYL ACETATE|ALPHA TOCOPHEROL|ALPHA-TOCOPHEROL|ALPHA-TOCOPHEROL ACETATE, DL-|ALPHA-TOCOPHEROL SUCCINATE|ALPHA-TOCOPHEROL SUCCINATE, D-|ALPHA-TOCOPHEROL, D-|ALPHA-TOCOPHEROLS|ALPHA-TOCOPHERYL ACETATE, DL-|Alpha Tocopherol|Aquasol E|BIO-E-VIT|D-ALPHA TOCOFERIL ACID SUCCINATE|D-ALPHA TOCOPHEROL|D-ALPHA-TOCOPHEROL|DAVINA|DL-.ALPHA.-TOCOPHEROL ACETATE|DL-.ALPHA.-TOCOPHERYL ACETATE|DL-ALPHA TOCOPHERYL ACETATE|DL-ALPHA-TOCOPHERYL ACETATE|E-307A|E-CAPS|ENVIROSE 100|Eprolin|FORT-E-VITE|FORT-E-VITE 1000|FORT-E-VITE PLUS|FORT-E-VITE SUPER PLUS|HARRIS|INS NO.307A|INS-307A|J203.513H|J24.260H|J24.824J|J262.912G|JARROW FOR|NSC-173849|NSC-20812|Natopherol|R,R,R-.ALPHA.-TOCOPHEROL|RRR-ALPHA-TOCOPHEROL CONCENTRATE|SIGMA|TOCOPHEROL|TOCOPHEROL (VIT E)|TOCOPHEROL SUCCINATE|TOCOPHEROL, D-ALPHA-|TOCOPHERYL ACETATE, D-ALPHA|TOCOPHERYL ACETATE, DL-.ALPHA.|TOCOPHERYL ACETATE, DL-ALPHA|TOCOPHERYL ACETATE,DL-ALPHA|TOCOPHERYL ACID SUCCINATE|TOCOPHERYL ACID SUCCINATE, D-ALPHA|TOCOPHERYL ACID SUCCINATE,D-ALPHA|TOCOPHERYL SUCCINATE|Tocopherol|VITAMIN E|VITAMIN E (AS ALPHA TOCOPHEROL)|VITAMIN E D-ALPHA|VITAMIN E HEMISUCCINATE|VITAMIN E SUCCINATE|VITAMIN E, UNSPECIFIED FORM|VITAMINE E SUCCINATE";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4594259";"TIOMOLIBDATE CHOLINE";"ALXN-1840|ALXN1840|ATN-224|BIS(CHOLINE) TETRATHIOMOLYBDATE|BIS(CHOLINE)TETRATHIOMOLYBDATE|BIS-CHOLINE TETRATHIOMOLYBDATE|CHOLINE TETRATHIOMOLYBDATE|TIOMOLIBDATE CHOLINE|WTX-101|WTX101";"Small molecule";"3.0";"432.55";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"434.0088";"None";"None";"C10H28MoN2O2S4";"";""
"CHEMBL2146087";"REBOXETINE MESYLATE";"Edronax|FCE 20124|FCE-20124|PNU-155950E|PROLIFT|REBOXETINE MESILATE|REBOXETINE MESYLATE|REBOXETINE METHANESULFONATE|REBOXETINE METHANESULPHONATE|REBOXETINE METHANSULPHONATE|VESTRA";"Small molecule";"3.0";"409.50";"2";"4";"3.19";"39.72";"4";"1";"0";"6";"N";"0.89";"None";"7.91";"3.28";"2.65";"2";"MOL";"0";"23";"4";"1";"0";"313.1678";"-0.17";"NEUTRAL";"C20H27NO6S";"CCOc1ccccc1OC(c1ccccc1)C1CNCCO1.CS(=O)(=O)O";"CGTZMJIMMUNLQD-UHFFFAOYSA-N"
"CHEMBL1716983";"ENISAMIUM IODIDE";"CARBABENZPYRIDE|ENISAMIUM IODIDE";"Small molecule";"3.0";"354.19";"10";"13";"1.44";"32.98";"1";"1";"0";"3";"Y";"0.79";"13.65";"None";"-2.39";"-2.39";"2";"MOL";"0";"17";"3";"1";"0";"227.1179";"-1.02";"NEUTRAL";"C14H15IN2O";"C[n+]1ccc(C(=O)NCc2ccccc2)cc1.[I-]";"ILSOAHPXYZRFBA-UHFFFAOYSA-N"
"CHEMBL1201891";"DEFLAZACORT";"CALCORT|DEFLAZACORT|EMFLAZA|MDL 458|MDL-458|MDL458|ZAMENE";"Small molecule";"4.0";"441.52";"21";"36";"2.56";"102.26";"7";"1";"0";"3";"N";"0.68";"None";"0.48";"1.80";"1.80";"0";"MOL";"0";"32";"7";"1";"0";"441.2151";"2.04";"NEUTRAL";"C25H31NO6";"CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C";"FBHSPRKOSMHSIF-GRMWVWQJSA-N"
"CHEMBL127516";"BUTAMBEN";"BUTAMBEN|BUTYL AMINOBENZOATE|BUTYL P-AMINOBENZOATE|BUTYL PABA|Butesin|NSC-128464|P-AMINOBENZOIC ACID BUTYL ESTER";"Small molecule";"4.0";"193.25";"133";"635";"2.23";"52.32";"3";"1";"0";"4";"N";"0.45";"None";"2.76";"2.47";"2.47";"1";"MOL";"0";"14";"3";"2";"0";"193.1103";"-0.25";"NEUTRAL";"C11H15NO2";"CCCCOC(=O)c1ccc(N)cc1";"IUWVALYLNVXWKX-UHFFFAOYSA-N"
"CHEMBL409";"BICALUTAMIDE";"BICALUTAMIDE|Calutide|Casodex|Cosudex|ICI 176,334|ICI-176334|ICI176,334-1|Kalumid|NSC-759816";"Small molecule";"4.0";"430.38";"720";"1101";"2.88";"107.26";"5";"2";"0";"5";"N";"0.56";"11.78";"None";"2.71";"2.71";"2";"MOL";"0";"29";"6";"2";"0";"430.0610";"-1.64";"NEUTRAL";"C18H14F4N2O4S";"CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1";"LKJPYSCBVHEWIU-UHFFFAOYSA-N"
"CHEMBL2010601";"IVACAFTOR";"IVACAFTOR|KALYDECO|VX-770";"Small molecule";"4.0";"392.50";"21";"102";"5.08";"82.19";"3";"3";"1";"2";"N";"0.57";"9.66";"None";"5.76";"5.76";"3";"MOL";"0";"29";"5";"3";"1";"392.2100";"-0.22";"NEUTRAL";"C24H28N2O3";"CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O";"PURKAOJPTOLRMP-UHFFFAOYSA-N"
"CHEMBL291338";"3,3',4',5-TETRACHLOROSALICYLANILIDE";"3,3',4',5-TETRACHLOROSALICYLANILIDE";"Small molecule";"4.0";"351.02";"122";"700";"5.26";"49.33";"2";"2";"1";"2";"N";"0.78";"5.95";"None";"5.18";"3.81";"2";"MOL";"0";"20";"3";"2";"1";"348.9231";"-1.52";"ACID";"C13H7Cl4NO2";"O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)cc(Cl)c1O";"SJQBHPJLLIJASD-UHFFFAOYSA-N"
"CHEMBL23293";"SALIRASIB";"FTS|SALIRASIB";"Small molecule";"2.0";"358.55";"105";"196";"6.90";"37.30";"2";"1";"1";"10";"N";"0.37";"3.41";"None";"6.84";"3.43";"1";"MOL";"0";"25";"2";"1";"1";"358.1967";"0.56";"ACID";"C22H30O2S";"CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)O";"WUILNKCFCLNXOK-CFBAGHHKSA-N"
"CHEMBL4303288";"ABACAVIR SULFATE";"1592U89|1592U89 SULFATE|ABACAVIR (AS SULFATE)|ABACAVIR HEMISULFATE|ABACAVIR SULFATE|ABACAVIR SULFATE RACEMIC|ABACAVIR SULPHATE|ABACAVIRI SULFAS|ABAMUNE|DRG-0257|NSC-760063|Ziagen";"Small molecule";"4.0";"670.76";"1";"1";"1.09";"101.88";"7";"3";"0";"4";"N";"0.73";"None";"5.80";"0.39";"0.38";"2";"MOL";"0";"21";"7";"4";"0";"286.1542";"0.03";"NEUTRAL";"C28H38N12O6S";"Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1.Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1.O=S(=O)(O)O";"WMHSRBZIJNQHKT-FFKFEZPRSA-N"
"CHEMBL2364609";"ESKETAMINE HYDROCHLORIDE";"AM-101|ESKETAMINE HYDROCHLORIDE|KETAMINE HYDROCHLORIDE, (S)-|KETAMINE HYDROCHLORIDE, S-|KETANEST S|SPRAVATO";"Small molecule";"4.0";"274.19";"";"";"2.90";"29.10";"2";"1";"0";"2";"Y";"0.86";"None";"7.16";"3.35";"3.15";"1";"MOL";"0";"16";"2";"1";"0";"237.0920";"0.02";"NEUTRAL";"C13H17Cl2NO";"CN[C@]1(c2ccccc2Cl)CCCCC1=O.Cl";"VCMGMSHEPQENPE-ZOWNYOTGSA-N"
"CHEMBL145";"CAFFEIC ACID";"2-PROPENOIC ACID, 3-(3,4-DIHYDROXYPHENYL)-, (2E)-|CAFFEIC ACID|CINNAMIC ACID, 3,4-DIHYDROXY-|NSC-57197|NSC-623438|TRANS-3,4-DIHYDROXYCINNAMIC ACID|TRANS-CAFFEIC ACID|trans-Caffeate";"Small molecule";"3.0";"180.16";"244";"746";"1.20";"77.76";"3";"3";"0";"2";"N";"0.47";"3.45";"None";"1.53";"-1.87";"1";"MOL";"0";"13";"4";"3";"0";"180.0423";"1.12";"ACID";"C9H8O4";"O=C(O)/C=C/c1ccc(O)c(O)c1";"QAIPRVGONGVQAS-DUXPYHPUSA-N"
"CHEMBL488";"AMINOGLUTETHIMIDE";"AMINOGLUTETHIMIDE|Aminoglutethimide|Cytadren|NSC-330915|ORIMETEN";"Small molecule";"4.0";"232.28";"228";"763";"1.35";"72.19";"3";"2";"0";"2";"N";"0.60";"11.69";"4.28";"1.30";"1.30";"1";"MOL";"0";"17";"4";"3";"0";"232.1212";"0.08";"NEUTRAL";"C13H16N2O2";"CCC1(c2ccc(N)cc2)CCC(=O)NC1=O";"ROBVIMPUHSLWNV-UHFFFAOYSA-N"
"CHEMBL142652";"PICEID";"(E)-Piceid|(E)-Polydatin|PICEID|POLYDATIN|RESVERATROL 3-.BETA.-MONO-D-GLUCOSIDE|TRANS-POLYDATIN|Trans-Piceid";"Small molecule";"2.0";"390.39";"98";"157";"0.45";"139.84";"8";"6";"1";"5";"N";"0.40";"8.60";"None";"1.13";"1.11";"2";"MOL";"0";"28";"8";"6";"1";"390.1315";"1.75";"NEUTRAL";"C20H22O8";"OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O";"HSTZMXCBWJGKHG-CUYWLFDKSA-N"
"CHEMBL1201745";"CHOLINE FENOFIBRATE";"ABT-335|CHOLINE FENOFIBRATE|FENOFIBRIC ACID CHOLINE SALT|TRILIPIX";"Small molecule";"4.0";"421.92";"";"";"3.81";"63.60";"3";"1";"0";"5";"N";"0.85";"3.10";"None";"4.36";"0.90";"2";"MOL";"0";"22";"4";"1";"0";"318.0659";"-0.48";"ACID";"C22H28ClNO5";"CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)[O-].C[N+](C)(C)CCO";"JWAZHODZSADEHB-UHFFFAOYSA-M"
"CHEMBL2105732";"LEVOMILNACIPRAN HYDROCHLORIDE";"(1S,2R)-MILNACIPRAN HYDROCHLORIDE|F 2695 HYDROCHLORIDE|F-2695 HYDROCHLORIDE|F2695|F2695 HYDROCHLORIDE|FETZIMA|LEVOMILNACIPRAN HYDROCHLORIDE";"Small molecule";"4.0";"282.81";"";"";"1.77";"46.33";"2";"1";"0";"5";"N";"0.86";"None";"9.83";"1.42";"-0.91";"1";"MOL";"0";"18";"3";"2";"0";"246.1732";"-0.10";"BASE";"C15H23ClN2O";"CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN.Cl";"XNCDYJFPRPDERF-NQQJLSKUSA-N"
"CHEMBL1256";"ISOFLURANE";"AERRANE|COMPOUND 469|COMPOUND-469|Forane|ISOFLURANE";"Small molecule";"4.0";"184.49";"9";"64";"2.35";"9.23";"1";"0";"0";"2";"Y";"0.47";"None";"None";"2.84";"2.84";"0";"MOL";"0";"10";"1";"0";"0";"183.9714";"-0.81";"NEUTRAL";"C3H2ClF5O";"FC(F)OC(Cl)C(F)(F)F";"PIWKPBJCKXDKJR-UHFFFAOYSA-N"
"CHEMBL3989680";"AXOMADOL";"AXOMADOL|Axomadol|BN-110 FREE BASE|BN110 BASE|BN110 FREE BASE|EN3324|GRT-151 FREE BASE|GRT0151Y|GRT151 Base|GRT151 FREE BASE";"Small molecule";"2.0";"279.38";"";"";"1.61";"52.93";"4";"2";"0";"4";"N";"0.88";"13.70";"9.23";"0.99";"-0.84";"1";"MOL";"0";"20";"4";"2";"0";"279.1834";"0.84";"BASE";"C16H25NO3";"COc1cccc(C2(O)CC(O)CCC2CN(C)C)c1";"LQJLLAOISDVBJM-UHFFFAOYSA-N"
"CHEMBL12";"DIAZEPAM";"ALUPRAM 10|ALUPRAM 2|ALUPRAM 5|ANSIOLISINA|ATENSINE|Apozepam|CENTRAZEPAM|DIACEPIN|DIALAR|DIALAR FTE|DIASTAT ACUDIAL|DIAZEPAM|DIAZEPAM CIV|DIAZEPAM INTENSOL|DIZAC|Diastat|E-Pam|LA III|LA-III|NRL-1|NSC-169897|NSC-77518|Paxel|Q-PAM|RO 5-2807|RO-5-2807|RO-52807|Relanium|SERVIZEPAM|SOLIS|STESOLID|Scriptopam|Serenack|TENSIUM|TRANQUASE|Tranimul|VALCLAIR|VALRELEASE|VALTOCO|Valium|Vivol|WY-3467";"Small molecule";"4.0";"284.75";"228";"3624";"3.15";"32.67";"2";"0";"0";"1";"N";"0.79";"None";"2.92";"3.08";"3.08";"2";"MOL";"0";"20";"3";"0";"0";"284.0716";"-0.56";"NEUTRAL";"C16H13ClN2O";"CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21";"AAOVKJBEBIDNHE-UHFFFAOYSA-N"
"CHEMBL3545036";"RASEGLURANT";"ADX-10059|ADX10059|RASEGLURANT|Raseglurant";"Small molecule";"2.0";"240.28";"1";"1";"2.82";"38.91";"2";"1";"0";"0";"Y";"0.72";"None";"4.89";"3.22";"3.22";"2";"MOL";"0";"18";"2";"2";"0";"240.1063";"-1.40";"NEUTRAL";"C15H13FN2";"Cc1cc(C)c(N)c(C#Cc2cccc(F)c2)n1";"MEDCLNYIYBERKO-UHFFFAOYSA-N"
"CHEMBL1722";"METHYLPHENIDATE HYDROCHLORIDE";"ADHANSIA XR|APTENSIO|APTENSIO XR|Concerta|DELMOSART|EQUASYM|EQUASYM XL|FOQUEST|JORNAY PM|MATORIDE XL|MEDIKINET|MEDIKINET XL|METADATE|METADATE CD|METADATE ER|METHYLIN ER|METHYLPHENIDATE HCL|METHYLPHENIDATE HYDROCHLORIDE|METHYLPHENIDATE HYDROCHLORIDE CII|Methylin|Methylphenidate Hydrochloride|NSC-169868|OROS MPH|QUILLICHEW|QUILLICHEW ER|QUILLIVANT|QUILLIVANT XR|RELEXXII|RITALIN LA|RITALIN SR|RITALIN-SR|SPD-544|SPD544|TRANQUILYN|XENIDATE XL|ritalin";"Small molecule";"4.0";"269.77";"15";"27";"2.09";"38.33";"3";"1";"0";"3";"Y";"0.81";"None";"9.09";"2.25";"0.57";"1";"MOL";"0";"17";"3";"1";"0";"233.1416";"0.18";"BASE";"C14H20ClNO2";"COC(=O)C(c1ccccc1)C1CCCCN1.Cl";"JUMYIBMBTDDLNG-UHFFFAOYSA-N"
"CHEMBL3";"NICOTINE";"HABITROL|NICABATE|NICODERM CQ|NICOPASS|NICOPATCH|NICORETTE INVISI|NICOTINE|NICOTINELL CLASSIC|NICOTINELL SUPPORT|NICOTINELL TTS 10|NICOTINELL TTS 20|NICOTINELL TTS 30|NIQUITIN|NIQUITIN CLR|NIQUITIN MINIS CHERRY|NIQUITIN MINIS MINT|NIQUITIN MINIS ORANGE|NIQUITIN MINT|NIQUITIN PRE-QUIT|NIQUITIN STRIPS MINT|Nicoderm|Nicotine|Nicotrol|Nicotrol Inhaler|Nicotrol NS|PROSTEP|STOPPERS|STUBIT";"Small molecule";"4.0";"162.24";"217";"1694";"1.85";"16.13";"2";"0";"0";"1";"Y";"0.63";"None";"8.58";"1.16";"-0.04";"1";"MOL";"0";"12";"2";"0";"0";"162.1157";"-0.41";"BASE";"C10H14N2";"CN1CCC[C@H]1c1cccnc1";"SNICXCGAKADSCV-JTQLQIEISA-N"
"CHEMBL461101";"ELTROMBOPAG";"ELTROMBOPAG|REVOLADE|SB497115";"Small molecule";"4.0";"442.48";"27";"87";"4.56";"114.59";"6";"3";"0";"5";"N";"0.40";"3.97";"None";"6.03";"1.28";"3";"MOL";"0";"33";"8";"3";"0";"442.1641";"-1.07";"ACID";"C25H22N4O4";"CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2cccc(C(=O)O)c2)c1O";"XDXWLKQMMKQXPV-QYQHSDTDSA-N"
"CHEMBL1200572";"MAGNESIUM OXIDE";"E-530|E530|HEAVY MAGNESIUM OXIDE|INS NO.530|INS-530|LIGHT MAGNESIUM OXIDE|MAG OX|MAG-OX 400|MAGDOSE|MAGNESIA|MAGNESIA OXYDATA|MAGNESII OXIDUM|MAGNESIUM (AS OXIDE)|MAGNESIUM OXIDE|MAGNESIUM OXIDE HEAVY|MAGNESIUM OXIDE, HEAVY|MAGNESIUM OXIDE, LIGHT|MAGSTAR|OROMAG 160|OXIMAG|URO-MAG";"Small molecule";"4.0";"40.30";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"39.9800";"None";"None";"MgO";"O=[Mg]";"CPLXHLVBOLITMK-UHFFFAOYSA-N"
"CHEMBL22097";"LORMETAZEPAM";"Chlorotemazepam|LORAMET|LORMETAZEPAM|Methyllorazepam|WY-4082";"Small molecule";"4.0";"335.19";"8";"36";"3.13";"52.90";"3";"1";"0";"1";"N";"0.87";"10.68";"None";"3.39";"3.39";"2";"MOL";"0";"22";"4";"1";"0";"334.0276";"-0.52";"NEUTRAL";"C16H12Cl2N2O2";"CN1C(=O)C(O)N=C(c2ccccc2Cl)c2cc(Cl)ccc21";"FJIKWRGCXUCUIG-UHFFFAOYSA-N"
"CHEMBL1588";"THIAMINE";"ANEURINE|APATATE DRAPE|BEIVON|BETHIAMIN|Betamin|Betaxin|ORYZANIN|THIACOAT|THIAMIN|THIAMINE|THIAMINE (VIT B1)|THIAMINE MONOCHLORIDE|VITAMIN B-1|VITANEURIN|Vitamin B 1";"Small molecule";"4.0";"300.81";"9";"15";"0.61";"75.91";"5";"2";"0";"4";"N";"0.79";"None";"5.54";"-3.10";"-3.10";"2";"MOL";"0";"18";"5";"3";"0";"265.1118";"-0.10";"NEUTRAL";"C12H17ClN4OS";"Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.[Cl-]";"MYVIATVLJGTBFV-UHFFFAOYSA-M"
"CHEMBL7301";"FENRETINIDE";"4-HPR|ALL-TRANS-4'-HYDROXYRETINANILIDE|FENRETINIDE|MCN-R-1967|N-(4-HYDROXYPHENYL)RETINAMIDE|NSC-760419|RETINAMIDE, N-(4-HYDROXYPHENYL)-|RII RETINAMIDE";"Small molecule";"3.0";"391.56";"183";"530";"6.86";"49.33";"2";"2";"1";"6";"N";"0.32";"9.45";"None";"6.15";"6.14";"1";"MOL";"0";"29";"3";"2";"1";"391.2511";"1.40";"NEUTRAL";"C26H33NO2";"CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(O)cc2)C(C)(C)CCC1";"AKJHMTWEGVYYSE-FXILSDISSA-N"
"CHEMBL417675";"PALMIDROL";"AM 3112|FSD-201|IMPULSIN|LEVAGEN|LORAMINE P 256|N(2-HYDROXYETHYL) PALMITIDE|N(2-HYDROXYETHYL)PALMITIDE|N-(2-HYDROXYETHYL)-PALMITIDE|NSC-23320|PALMDROL PRODES|PALMIDROL|PALMITAMIDE MEA|PALMITIC ACID MONOETHANOLAMIDE|PALMITIC MONOETHANOLAMIDE|PALMITOYL ETHANOLAMIDE|PALMITOYLETHANOLAMIDE";"Small molecule";"3.0";"299.50";"46";"111";"4.58";"49.33";"2";"2";"0";"16";"N";"0.41";"None";"None";"4.98";"4.98";"0";"MOL";"0";"21";"3";"2";"0";"299.2824";"-0.09";"NEUTRAL";"C18H37NO2";"CCCCCCCCCCCCCCCC(=O)NCCO";"HXYVTAGFYLMHSO-UHFFFAOYSA-N"
"CHEMBL1510";"ELETRIPTAN";"ELETRIPTAN|Eletriptan|RELPAX|UK-116,044|UK-116,044-04 FREE BASE|UK-116,044-04 [AS HYDROBROMIDE)|UK-116044|UK-116044-04|UK-116044-04 FREE BASE";"Small molecule";"4.0";"382.53";"20";"68";"3.82";"53.17";"3";"1";"0";"6";"N";"0.71";"None";"8.37";"3.77";"2.76";"3";"MOL";"0";"27";"4";"1";"0";"382.1715";"-0.72";"NEUTRAL";"C22H26N2O2S";"CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12";"PWVXXGRKLHYWKM-LJQANCHMSA-N"
"CHEMBL71595";"HYDROGEN PEROXIDE";"A-101|CRYSTACIDE|ESKATA|HIOXYL|HYDROGEN PEROXIDE|HYDROGEN PEROXIDE SOLUTION|HYROGEN PEROXIDE|Hydrogen Peroxide|NSC-19892|OXYDOL|PEROXYL";"Small molecule";"4.0";"34.01";"37";"99";"0.02";"40.46";"2";"2";"0";"0";"Y";"0.29";"11.52";"None";"-0.45";"-0.45";"0";"MOL";"0";"2";"2";"2";"0";"34.0055";"0.45";"NEUTRAL";"H2O2";"OO";"MHAJPDPJQMAIIY-UHFFFAOYSA-N"
"CHEMBL551978";"DROTAVERINE";"DIHYDROETHAVERINE|DIHYDROISOPERPARINE|DROTAVERIN|DROTAVERINE|DROTIN";"Small molecule";"3.0";"397.52";"13";"36";"4.93";"48.95";"5";"1";"0";"9";"N";"0.65";"None";"7.11";"4.19";"4.01";"2";"MOL";"0";"29";"5";"1";"0";"397.2253";"-0.03";"NEUTRAL";"C24H31NO4";"CCOc1ccc(/C=C2\NCCc3cc(OCC)c(OCC)cc32)cc1OCC";"OMFNSKIUKYOYRG-MOSHPQCFSA-N"
"CHEMBL1765292";"INDOBUFEN";"IBUSTRIN|INDOBUFEN|K-2930|K-3920";"Small molecule";"3.0";"295.34";"4";"7";"3.43";"57.61";"2";"1";"0";"4";"N";"0.94";"3.83";"None";"3.31";"0.06";"2";"MOL";"0";"22";"4";"1";"0";"295.1208";"-0.54";"ACID";"C18H17NO3";"CCC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1";"AYDXAULLCROVIT-UHFFFAOYSA-N"
"CHEMBL1201032";"RIZATRIPTAN BENZOATE";"MAXALT-MLT|MK-0462|Maxalt|NSC-758919|RIZATRIPTAN BENZOATE";"Small molecule";"4.0";"391.48";"13";"16";"1.91";"49.74";"4";"1";"0";"5";"N";"0.77";"None";"9.56";"1.77";"-0.37";"3";"MOL";"0";"20";"5";"1";"0";"269.1640";"-1.44";"BASE";"C22H25N5O2";"CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12.O=C(O)c1ccccc1";"JPRXYLQNJJVCMZ-UHFFFAOYSA-N"
"CHEMBL345714";"ACIPIMOX";"ACIPIMOX|NSC-759818|OLBETAM";"Small molecule";"4.0";"154.12";"12";"22";"-0.28";"77.13";"3";"1";"0";"1";"N";"0.45";"0.31";"4.29";"-2.89";"-4.98";"1";"MOL";"0";"11";"5";"1";"0";"154.0378";"-0.27";"ACID";"C6H6N2O3";"Cc1cnc(C(=O)O)c[n+]1[O-]";"DJQOOSBJCLSSEY-UHFFFAOYSA-N"
"CHEMBL1162";"NORETHINDRONE";"ANOVULE|AYGESTIN|Activella|Aygestin|CALLUNA VULGARIS|CALLUNA VULGARIS WHOLE|CAMILA|Combipatch|ERRIN|Femhrt|GESTEST|HEATHER|HEATHER WHOLE|INCASSIA|JENCYCLA|MENZOL|MICRONOR HRT|Micronor|NOR-QD|NORETHIDRONE|NORETHINDRONE|NORETHISTERON|NORETHISTERONE|NORETHISTERONUM|NORIDAY|NSC-9564|Norethindrone|Norlutate|Norlutin|PRIMOLUT N|SC-4640|TRIELLA|UTOVLAN";"Small molecule";"4.0";"298.43";"140";"1212";"3.49";"37.30";"2";"1";"0";"0";"N";"0.70";"None";"None";"3.22";"3.22";"0";"MOL";"0";"22";"2";"1";"0";"298.1933";"1.89";"NEUTRAL";"C20H26O2";"C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C";"VIKNJXKGJWUCNN-XGXHKTLJSA-N"
"CHEMBL1909275";"F-18";"F-18";"Small molecule";"3.0";"19.01";"2";"4";"0.15";"0.00";"0";"0";"0";"0";"Y";"0.35";"3.17";"None";"0.15";"0.37";"0";"MOL";"0";"1";"0";"0";"0";"20.0062";"0.00";"ACID";"HF";"[18FH]";"KRHYYFGTRYWZRS-BJUDXGSMSA-N"
"CHEMBL748";"PRALIDOXIME CHLORIDE";"2-PAM|2-PAM CHLORIDE|2-PAM Chloride|2-Pam|Contrathion|Duodote|NSC-164614|PRALIDOXIME CHLORIDE|PRALIDOXIME CHLORIDE (AUTOINJECTOR)|PROTOPAM|Protopam|Protopam Chloride";"Small molecule";"4.0";"172.62";"141";"1071";"0.32";"36.47";"2";"1";"0";"1";"Y";"0.26";"7.63";"None";"-3.26";"-3.44";"1";"MOL";"0";"10";"3";"1";"0";"137.0709";"-0.40";"NEUTRAL";"C7H9ClN2O";"C[n+]1ccccc1/C=N/O.[Cl-]";"HIGSLXSBYYMVKI-UHFFFAOYSA-N"
"CHEMBL82202";"PYRIDOXAL PHOSPHATE";"Pyridoxal Phosphate|Pyridoxal phosphate";"Small molecule";"3.0";"247.14";"19";"43";"0.52";"116.95";"5";"3";"0";"4";"N";"0.52";"1.68";"4.11";"-2.09";"-3.18";"1";"MOL";"0";"16";"7";"3";"0";"247.0246";"0.85";"ACID";"C8H10NO6P";"Cc1ncc(COP(=O)(O)O)c(C=O)c1O";"NGVDGCNFYWLIFO-UHFFFAOYSA-N"
"CHEMBL499915";"CARBENOXOLONE";"CARBENOXOLONE|Carbenoxolone";"Small molecule";"4.0";"570.77";"31";"92";"6.83";"117.97";"5";"2";"2";"5";"N";"0.35";"4.04";"None";"6.30";"0.45";"0";"MOL";"0";"41";"7";"2";"2";"570.3557";"2.77";"ACID";"C34H50O7";"CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12";"OBZHEBDUNPOCJG-WBXJDKIVSA-N"
"CHEMBL3301670";"DIFEMERINE HYDROCHLORIDE";"DIFEMERINE HCL|DIFEMERINE HYDROCHLORIDE|LUOSTYL";"Small molecule";"4.0";"363.89";"";"";"2.81";"49.77";"4";"1";"0";"6";"N";"0.83";"11.05";"8.90";"3.42";"1.91";"2";"MOL";"0";"24";"4";"1";"0";"327.1834";"-0.37";"BASE";"C20H26ClNO3";"CN(C)CC(C)(C)OC(=O)C(O)(c1ccccc1)c1ccccc1.Cl";"QRHDDSUGMIAILK-UHFFFAOYSA-N"
"CHEMBL1200682";"SODIUM OXYBATE";".GAMMA.-HYDROXYBUTYRATE SODIUM SALT|CATABATE|LUMRYZ|NSC-84223|OXYBATE SODIUM|SODIUM OXYBAT|SODIUM OXYBATE|SODIUM OXYBUTYRATE|Sodium oxybate|WY-3478|Xyrem";"Small molecule";"4.0";"126.09";"8";"49";"-0.16";"57.53";"2";"2";"0";"3";"Y";"0.52";"4.44";"None";"-0.51";"-3.37";"0";"MOL";"0";"7";"3";"2";"0";"104.0473";"1.11";"ACID";"C4H7NaO3";"O=C([O-])CCCO.[Na+]";"XYGBKMMCQDZQOZ-UHFFFAOYSA-M"
"CHEMBL1557";"DOPAMINE HYDROCHLORIDE";"ASL-279|CARDIOSTERIL|DOPAMINE HCL|DOPAMINE HYDROCHLORIDE|DOPAMINI HYDROCHLORIDUM|DOPMIN|Dopamin-Natterman|Dynatra|INOTROPIN|Intropin|NSC-169105|SELECTAJET|Sabax Dopamin|TENSAMIN";"Small molecule";"4.0";"189.64";"79";"1092";"0.60";"66.48";"3";"3";"0";"2";"N";"0.54";"10.01";"9.27";"0.03";"-1.45";"1";"MOL";"0";"11";"3";"4";"0";"153.0790";"1.15";"BASE";"C8H12ClNO2";"Cl.NCCc1ccc(O)c(O)c1";"CTENFNNZBMHDDG-UHFFFAOYSA-N"
"CHEMBL1723241";"SULFACETAMIDE SODIUM";"ALBUCID|BLEPH-10|BLEPH-30|Bleph|Cetamide|FLAMMAZINE|ISOPTO CETAMIDE|Klaron|NOVACET|NSC-625324|OCUSOL|OCUSULF-10|OCUSULF-30|Ocusulf|SODIUM SULFACETAMIDE|SODIUM SULFACETAMIDE, ANHYDROUS|SULF-10|SULF-15|SULFACEL-15|SULFACETAMIDE SODIUM|SULFACETAMIDE SODIUM ANHYDROUS|SULFACETAMIDE SODIUM SALT|SULFACETAMIDE SODIUM SALT MONOHYDRATE|SULFACETAMIDUM NATRICUM|SULFAIR 10|SULFAIR FORTE|SULFAIR-15|SULPHACETAMIDE SODIUM|SULTEN-10|Sodium Sulamyd|Sulfacel";"Small molecule";"4.0";"254.24";"8";"8";"0.09";"89.26";"4";"2";"0";"2";"N";"0.68";"4.30";"2.14";"-0.26";"-1.20";"1";"MOL";"0";"14";"5";"3";"0";"214.0412";"-1.06";"ACID";"C8H11N2NaO4S";"CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1.O.[Na+]";"IHCDKJZZFOUARO-UHFFFAOYSA-M"
"CHEMBL2364621";"PALBOCICLIB ISETHIONATE";"PALBOCICLIB ISETHIOLATE|PALBOCICLIB ISETHIONATE|PD 0332991-0054|PD-0332991-0054|PD-03329910054|PF-00080665-73|PF-0008066573";"Small molecule";"2.0";"573.68";"";"";"2.97";"105.04";"9";"2";"0";"5";"N";"0.58";"11.34";"8.86";"2.77";"1.30";"3";"MOL";"0";"33";"9";"2";"0";"447.2383";"-1.06";"BASE";"C26H35N7O6S";"CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O.O=S(=O)(O)CCO";"LYYVFHRFIJKPOV-UHFFFAOYSA-N"
"CHEMBL224325";"CHLORQUINALDOL";"CHLORQUINALDOL|CLORQUINALDOL|NSC-755830|STEROXIN";"Small molecule";"4.0";"228.08";"33";"80";"3.56";"33.12";"2";"1";"0";"0";"N";"0.75";"6.99";"4.00";"3.17";"2.60";"2";"MOL";"0";"14";"2";"1";"0";"226.9905";"-0.90";"NEUTRAL";"C10H7Cl2NO";"Cc1ccc2c(Cl)cc(Cl)c(O)c2n1";"GPTXWRGISTZRIO-UHFFFAOYSA-N"
"CHEMBL117822";"ETHYLENE";"ETHYLENE";"Small molecule";"3.0";"28.05";"3";"6";"0.80";"0.00";"0";"0";"0";"0";"Y";"0.34";"None";"None";"1.11";"1.11";"0";"MOL";"0";"2";"0";"0";"0";"28.0313";"0.44";"None";"C2H4";"C=C";"VGGSQFUCUMXWEO-UHFFFAOYSA-N"
"CHEMBL1200338";"PINACIDIL";"NSC-759588|PINACIDIL|PINACIDIL MONOHYDRATE|Pinacidil hydrate|Pindac";"Small molecule";"4.0";"263.35";"12";"16";"2.35";"73.10";"3";"2";"0";"2";"N";"0.48";"None";"5.61";"2.25";"2.24";"1";"MOL";"0";"18";"5";"2";"0";"245.1640";"-1.20";"NEUTRAL";"C13H21N5O";"CC(N/C(=N\C#N)Nc1ccncc1)C(C)(C)C.O";"AFJCNBBHEVLGCZ-UHFFFAOYSA-N"
"CHEMBL517427";"NILVADIPINE";"CL 287,389|CL-287,389|CL-287389|DL-NILVADIPINE|ESCOR|FK 235|FK-235|FR-34235|NILVADIPINE|NIVADIL|NIVADIP|NIVADIPINE|SK&F 102,362|SKF-102362";"Small molecule";"3.0";"385.38";"20";"67";"2.46";"131.56";"8";"1";"0";"5";"N";"0.46";"None";"None";"2.24";"2.24";"1";"MOL";"0";"28";"9";"1";"0";"385.1274";"-0.99";"NEUTRAL";"C19H19N3O6";"COC(=O)C1=C(C#N)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1";"FAIIFDPAEUKBEP-UHFFFAOYSA-N"
"CHEMBL1201003";"ELETRIPTAN HYDROBROMIDE";"ELETRIPTAN HBR|ELETRIPTAN HYDROBROMIDE|NSC-759258|Relpax|UK-116,044-04|UK-116044-04";"Small molecule";"4.0";"463.44";"2";"4";"3.82";"53.17";"3";"1";"0";"6";"N";"0.71";"None";"8.37";"3.77";"2.76";"3";"MOL";"0";"27";"4";"1";"0";"382.1715";"-0.72";"NEUTRAL";"C22H27BrN2O2S";"Br.CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12";"UTINOWOSWSPFLJ-FSRHSHDFSA-N"
"CHEMBL193240";"ROFLUMILAST";"ARQ-151|B-9302-107|B9302-107|BY-217|BY217|BYK-20869|BYK20869|DALIRESP|DAXAS|ROFLUMILAST|ZORYVE";"Small molecule";"4.0";"403.21";"30";"379";"5.03";"60.45";"4";"1";"1";"7";"N";"0.70";"13.30";"2.40";"4.45";"4.45";"2";"MOL";"0";"26";"5";"1";"1";"402.0350";"-1.56";"NEUTRAL";"C17H14Cl2F2N2O3";"O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1";"MNDBXUUTURYVHR-UHFFFAOYSA-N"
"CHEMBL324846";"OCTANOIC ACID";"CAPRYLIC ACID|EDENOR C 8-98-100|FEMA NO. 2799|KORTACID-0899|N-OCTANOIC ACID|NSC-5024|OCTANOIC ACID|PRIFAC-2901";"Small molecule";"2.0";"144.21";"35";"70";"2.43";"37.30";"1";"1";"0";"6";"N";"0.58";"5.19";"None";"2.70";"0.51";"0";"MOL";"0";"10";"2";"1";"0";"144.1150";"0.69";"ACID";"C8H16O2";"CCCCCCCC(=O)O";"WWZKQHOCKIZLMA-UHFFFAOYSA-N"
"CHEMBL496102";"AMG-208";"AMG 208|AMG-208|AMG208";"Small molecule";"2.0";"383.41";"303";"324";"3.93";"74.43";"7";"0";"0";"5";"N";"0.46";"None";"6.17";"3.37";"3.34";"5";"MOL";"0";"29";"7";"0";"0";"383.1382";"-1.70";"NEUTRAL";"C22H17N5O2";"COc1ccc2c(OCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1";"HEAIZQNMNCHNFD-UHFFFAOYSA-N"
"CHEMBL242341";"FORMONONETIN";"7-HYDROXY-4'-METHOXYISOFLAVONE|BIOCHANIN B|FLAVOSIL|FORMONONETIN|FORMONONETOL|MYCONATE|MYCOTECH|NEOCHANIN|NSC-93360";"Small molecule";"2.0";"268.27";"152";"346";"3.17";"59.67";"4";"1";"0";"2";"N";"0.78";"6.48";"None";"2.88";"1.93";"3";"MOL";"0";"20";"4";"1";"0";"268.0736";"0.67";"ACID";"C16H12O4";"COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1";"HKQYGTCOTHHOMP-UHFFFAOYSA-N"
"CHEMBL1159";"PINACIDIL";"PINACIDIL|Pindac";"Small molecule";"4.0";"245.33";"47";"247";"2.35";"73.10";"3";"2";"0";"2";"N";"0.48";"None";"5.61";"2.25";"2.24";"1";"MOL";"0";"18";"5";"2";"0";"245.1640";"-1.20";"NEUTRAL";"C13H19N5";"CC(N/C(=N\C#N)Nc1ccncc1)C(C)(C)C";"IVVNZDGDKPTYHK-UHFFFAOYSA-N"
"CHEMBL1200946";"NANDROLONE DECANOATE";"DECA-DURABOLIN|Durabolin|NANDROLONE DECANOATE|NANDROLONE DECANOATE CIII";"Small molecule";"4.0";"428.66";"9";"21";"7.18";"43.37";"3";"0";"1";"9";"N";"0.29";"None";"None";"7.32";"7.32";"0";"MOL";"0";"31";"3";"0";"1";"428.3290";"1.79";"NEUTRAL";"C28H44O3";"CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C";"JKWKMORAXJQQSR-MOPIKTETSA-N"
"CHEMBL973";"TERIFLUNOMIDE";"A77 1726|AUBAGIO|HMR-1726|HMR1726|LEFLUNOMIDE RELATED COMPOUND B|LEFLUNOMIDE RELATED COMPOUND B RS|TERIFLUNOMIDE";"Small molecule";"4.0";"270.21";"26";"123";"3.00";"73.12";"3";"2";"0";"2";"N";"0.49";"5.48";"None";"2.14";"0.23";"1";"MOL";"0";"19";"4";"2";"0";"270.0616";"-1.35";"ACID";"C12H9F3N2O2";"C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1";"UTNUDOFZCWSZMS-YFHOEESVSA-N"
"CHEMBL3833314";"ALUMINUM CHLORIDE";"ALUMINIUM CHLORIDE|ALUMINUM CHLORIDE|ANHYDROL FTE|DRICLOR|GPPE A-PERS|ODABAN";"Small molecule";"4.0";"241.43";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"131.8881";"None";"None";"H12AlCl3O6";"O.O.O.O.O.O.[Al+3].[Cl-].[Cl-].[Cl-]";"JGDITNMASUZKPW-UHFFFAOYSA-K"
"CHEMBL66092";"LAQUINIMOD";"ABR-215062|ABR-215062 FREE ACID|LAQUINIMOD|TV-5600 FREE ACID";"Small molecule";"3.0";"356.81";"6";"15";"3.56";"62.54";"4";"1";"0";"3";"N";"0.78";"5.02";"None";"2.55";"0.30";"3";"MOL";"0";"25";"5";"1";"0";"356.0928";"-1.08";"ACID";"C19H17ClN2O3";"CCN(C(=O)c1c(O)c2c(Cl)cccc2n(C)c1=O)c1ccccc1";"GKWPCEFFIHSJOE-UHFFFAOYSA-N"
"CHEMBL46";"ONDANSETRON";"A04AA01|Desmethylondansetron|EUR-1025|GR-38032|GR-38032F|NSC-757870|ONDANSETRON|Ondansetron|ZOFRAN ODT|ZUPLENZ|Zofran";"Small molecule";"4.0";"293.37";"198";"998";"3.13";"39.82";"4";"0";"0";"2";"N";"0.73";"None";"7.34";"2.35";"2.11";"3";"MOL";"0";"22";"4";"0";"0";"293.1528";"-0.54";"NEUTRAL";"C18H19N3O";"Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O";"FELGMEQIXOGIFQ-UHFFFAOYSA-N"
"CHEMBL1256901";"BUTYLSCOPOLAMINE BROMIDE";"AMISEPAN|BUSCAPINA|BUSCAPINE|BUSCOL|BUSCOLAMIN|BUSCOLYSIN|BUSCOPAN|BUTYLMIN|BUTYLSCOPOLAMINE BROMIDE|DONOPON|HYOSCINE BUTYLBROMIDE|HYOSCINE-N-BUTYL BROMIDE|JOSCINE|MONOSPAN|N-BUTYLSCOPOLAMMONIUM BROMIDE|SCOBRO|SCOBRON|SCOBUREN|SCOBUTIL|SCOBUTYL|SCOPOLAMINE BROMOBUTYLATE|SCOPOLAMINE BUTYLBROMIDE|SCOPOLAMINE N-BUTYLBROMIDE|SCOPOLAN|SPARICON|SPORAMIN|STIBRON|TIRANTIL";"Small molecule";"4.0";"440.38";"28";"34";"2.23";"59.06";"4";"1";"0";"7";"N";"0.46";"None";"None";"-1.94";"-1.94";"1";"MOL";"0";"26";"5";"1";"0";"360.2169";"1.00";"NEUTRAL";"C21H30BrNO4";"CCCC[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.[Br-]";"HOZOZZFCZRXYEK-GSWUYBTGSA-M"
"CHEMBL1355";"SODIUM CITRATE";"ANHYDROUS SODIUM CITRATE|ANHYDROUS TRISODIUM CITRATE|ANTICOAGULANT SODIUM CITRATE|CANESTEN OASIS|CITRIC ACID, TRISODIUM SALT|CITROSODINE|CYMALON|CYSTEMME|CYSTOCALM|CYSTOLEVE|E-331(III)|E331|FEMA NO. 3026|FEMA NO. 3026, ANHYDROUS-|INS NO.331(III)|INS-331(III)|Isolyte E|MICOLETTE|MICRALAX|N-1560|NATRII CITRAS|NATRII CITRAS, DEHYDRATE|NATROCITRAL|RELAXIT|SOD CIT|SODIUM CITRATE|SODIUM CITRATE ANHYDROUS|SODIUM CITRATE DIHYDRATE|SODIUM CITRATE HYDRATE|SODIUM CITRATE HYDROUS|SODIUM CITRATE, ANHYDROUS|SODIUM CITRATE,ANHYDROUS|TRISODIUM CITRATE, ANHYDROUS|URISAL";"Small molecule";"4.0";"258.07";"8";"10";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"257.9728";"None";"None";"C6H5Na3O7";"O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]";"HRXKRNGNAMMEHJ-UHFFFAOYSA-K"
"CHEMBL114";"SAQUINAVIR";"Fortovase|Invirase|RO 31-8959/000|Ro-31-8959|SAQUINAVIR|SAQUINAVIRUM|SCH-52852";"Small molecule";"4.0";"670.86";"195";"1426";"3.09";"166.75";"7";"5";"1";"12";"N";"0.20";"13.61";"8.47";"3.16";"2.05";"3";"MOL";"0";"49";"11";"6";"3";"670.3843";"-0.04";"NEUTRAL";"C38H50N6O5";"CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1";"QWAXKHKRTORLEM-UGJKXSETSA-N"
"CHEMBL126";"LINEZOLID";"LINEZOLID|PNU-100766|U-100,766|U-100766|Zyvox";"Small molecule";"4.0";"337.35";"230";"7083";"1.12";"71.11";"5";"1";"0";"4";"N";"0.89";"None";"None";"0.64";"0.64";"1";"MOL";"0";"24";"7";"1";"0";"337.1438";"-1.82";"NEUTRAL";"C16H20FN3O4";"CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1";"TYZROVQLWOKYKF-ZDUSSCGKSA-N"
"CHEMBL1497";"BETAMETHASONE VALERATE";"AUDAVATE|AUDAVATE RD|BETACAP|BETAMETH VAL IN COAL TAR|BETAMETHASONE (AS VALERATE)|BETAMETHASONE 17-VALERATE|BETAMETHASONE VALERATE|BETAMETHASONI VALERAS|BETESIL|BETNOVATE RD|BETNOVATE-C|BETNOVATE-N|BETTAMOUSSE|BEXTASOL|Beta-val|Betaderm|Betatrex|Dermabet|FUCIBET|Luxiq|NSC-755912|RINDERON V|STANOVAL|TOKUDERM|Valisone|Valnac|XEMACORT";"Small molecule";"4.0";"476.59";"11";"48";"3.64";"100.90";"6";"2";"0";"6";"N";"0.57";"13.41";"None";"3.71";"3.71";"0";"MOL";"0";"34";"6";"2";"0";"476.2574";"2.01";"NEUTRAL";"C27H37FO6";"CCCCC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C";"SNHRLVCMMWUAJD-SUYDQAKGSA-N"
"CHEMBL283800";"CREATINE";"COSMOCAIR C 100|CREATINE|KREATINUM|NEOTINE|NSC-8752";"Small molecule";"3.0";"131.13";"9";"21";"-1.10";"90.41";"2";"3";"0";"2";"N";"0.33";"3.50";"12.43";"-2.86";"-2.86";"0";"MOL";"0";"9";"5";"4";"0";"131.0695";"0.32";"ZWITTERION";"C4H9N3O2";"CN(CC(=O)O)C(=N)N";"CVSVTCORWBXHQV-UHFFFAOYSA-N"
"CHEMBL1200944";"SULBACTAM SODIUM";"CP-45,899-2|CP-45899-2|SULBACTAM (AS SODIUM)|SULBACTAM SODIUM|SULBACTAM SODIUM SALT";"Small molecule";"4.0";"255.23";"1";"2";"-0.79";"91.75";"4";"1";"0";"1";"N";"0.60";"3.09";"None";"-0.89";"-4.35";"0";"MOL";"0";"15";"6";"1";"0";"233.0358";"0.77";"ACID";"C8H10NNaO5S";"CC1(C)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]";"NKZMPZCWBSWAOX-IBTYICNHSA-M"
"CHEMBL1407915";"NEFOPAM HYDROCHLORIDE";"Acupan|NEFOPAM HCL|NEFOPAM HYDROCHLORIDE|NSC-757856";"Small molecule";"4.0";"289.81";"5";"11";"3.24";"12.47";"2";"0";"0";"1";"N";"0.77";"None";"7.92";"3.40";"2.77";"2";"MOL";"0";"19";"2";"0";"0";"253.1467";"-0.17";"NEUTRAL";"C17H20ClNO";"CN1CCOC(c2ccccc2)c2ccccc2C1.Cl";"CNNVSINJDJNHQK-UHFFFAOYSA-N"
"CHEMBL12856";"INAMRINONE";"AMCORAL|AMRINONE|C01CE01|CARTONIC|CORDEMCURA|INAMRINONE|Inocor|NSC-759805|VESISTOL|WIN 40680|WIN-40680|WINCORAM";"Small molecule";"4.0";"187.20";"214";"662";"1.02";"71.77";"3";"2";"0";"1";"N";"0.70";"11.01";"4.87";"-0.57";"-0.57";"2";"MOL";"0";"14";"4";"3";"0";"187.0746";"-0.67";"NEUTRAL";"C10H9N3O";"Nc1cc(-c2ccncc2)c[nH]c1=O";"RNLQIBCLLYYYFJ-UHFFFAOYSA-N"
"CHEMBL39";"SEROTONIN";"5-HT|5-HYDROXYTRYPTAMINE|ENTERAMINE|SEROTONIN|THROMBOTONIN";"Small molecule";"3.0";"176.22";"143";"953";"1.37";"62.04";"2";"3";"0";"2";"N";"0.65";"9.31";"10.00";"0.48";"-1.03";"2";"MOL";"0";"13";"3";"4";"0";"176.0950";"0.64";"BASE";"C10H12N2O";"NCCc1c[nH]c2ccc(O)cc12";"QZAYGJVTTNCVMB-UHFFFAOYSA-N"
"CHEMBL1200672";"CEFPIRAMIDE SODIUM";"CEFPIRAMIDE SODIUM|CEFPIRAMIDE SODIUM SALT|SUNCEFAL|Sepatren|WY-44,635 SODIUM|WY-44635";"Small molecule";"4.0";"634.63";"2";"4";"0.33";"212.76";"13";"5";"2";"9";"N";"0.16";"3.19";"3.85";"0.15";"-2.91";"3";"MOL";"0";"42";"15";"5";"2";"612.1209";"-0.99";"ACID";"C25H23N8NaO7S2";"Cc1cc(O)c(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)cn1.[Na+]";"RIWWMGQFMUUYIY-ALLHVENQSA-M"
"CHEMBL1454";"LEVAMISOLE";"LEVAMISOLE|Levamisole|TCMDC-125847|TETRAMISOLE, (S)-";"Small molecule";"4.0";"204.30";"163";"969";"2.15";"15.60";"3";"0";"0";"1";"Y";"0.70";"None";"6.98";"2.36";"2.22";"1";"MOL";"0";"14";"2";"0";"0";"204.0721";"-0.47";"NEUTRAL";"C11H12N2S";"c1ccc([C@H]2CN3CCSC3=N2)cc1";"HLFSDGLLUJUHTE-SNVBAGLBSA-N"
"CHEMBL267777";"RITANSERIN";"NSC-758470|R 55,667|R-55667|RITANSERIN|Tiserton";"Small molecule";"2.0";"477.58";"132";"465";"5.48";"37.61";"5";"0";"1";"5";"N";"0.38";"None";"8.00";"5.31";"4.61";"4";"MOL";"0";"34";"4";"0";"1";"477.1686";"-1.36";"NEUTRAL";"C27H25F2N3OS";"Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1";"JUQLTPCYUFPYKE-UHFFFAOYSA-N"
"CHEMBL2105023";"INDIGOTINDISULFONATE SODIUM";"ACID BLUE 74|BLEU COVALAC W 6504|BLUDIGO|C.I. 73015|C.I. 75781|C.I. ACID BLUE 74|C.I.FOOD BLUE 1|CI 73015|E-132|GARDENIA GRUN P-AC-8|HOLUNDER P-AC-5|INDIGO CARMINE|INDIGO CARMINE-|INDIGOCARMINE|INDIGOTINDISULFONATE SODIUM|INDIGOTINDISULPHONATE SODIUM|INDIGOTINE 85%|INS NO.132|INS-132|Indigo Carmine";"Small molecule";"4.0";"466.36";"1";"1";"1.31";"166.94";"8";"4";"0";"2";"N";"0.41";"-2.83";"None";"1.01";"-3.74";"2";"MOL";"0";"28";"10";"4";"0";"421.9879";"-0.04";"ACID";"C16H8N2Na2O8S2";"O=C1/C(=C2\Nc3ccc(S(=O)(=O)[O-])cc3C2=O)Nc2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+]";"KHLVKKOJDHCJMG-QDBORUFSSA-L"
"CHEMBL578211";"COTININE";"COTININE|NICOTINE RELATED COMPOUND C";"Small molecule";"2.0";"176.22";"79";"139";"1.37";"33.20";"2";"0";"0";"1";"Y";"0.65";"None";"4.79";"0.21";"0.21";"1";"MOL";"0";"13";"3";"0";"0";"176.0950";"-0.42";"NEUTRAL";"C10H12N2O";"CN1C(=O)CC[C@H]1c1cccnc1";"UIKROCXWUNQSPJ-VIFPVBQESA-N"
"CHEMBL1527608";"DOXOFYLLINE";"ABC 12/3|ANSIMAR|DIOXYFILLINE|DOXOFYLLINE|DOXOPHYLLINE|Maxivent|NSC-759645|SYNASMA|VENTAX";"Small molecule";"3.0";"266.26";"115";"647";"-1.19";"80.28";"8";"0";"0";"2";"N";"0.68";"None";"None";"-0.49";"-0.49";"2";"MOL";"0";"19";"8";"0";"0";"266.1015";"-0.93";"NEUTRAL";"C11H14N4O4";"Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O";"HWXIGFIVGWUZAO-UHFFFAOYSA-N"
"CHEMBL1200659";"ENALAPRIL MALEATE";"EDNYT|ENALAPRIL MALEATE|ENAPREN|EPANED|EPANED KIT|INNOVACE|MK-421|NSC-758143|PRALENAL 10|PRALENAL 2.5|PRALENAL 20|PRALENAL 5|RENITEC|Vasotec|Xanef";"Small molecule";"4.0";"492.53";"19";"23";"1.60";"95.94";"5";"2";"0";"9";"N";"0.64";"3.67";"5.20";"0.59";"-1.06";"1";"MOL";"0";"27";"7";"2";"0";"376.1998";"-0.29";"ACID";"C24H32N2O9";"CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O.O=C(O)/C=C\C(=O)O";"OYFJQPXVCSSHAI-QFPUQLAESA-N"
"CHEMBL27193";"DILEVALOL";"(R,R)-LABETALOL|DILEVALOL|LABETALOL (R,R)-FORM";"Small molecule";"4.0";"328.41";"10";"36";"2.14";"95.58";"4";"4";"0";"8";"N";"0.60";"8.05";"9.80";"1.89";"1.26";"2";"MOL";"0";"24";"5";"5";"0";"328.1787";"-0.21";"BASE";"C19H24N2O3";"C[C@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1";"SGUAFYQXFOLMHL-ACJLOTCBSA-N"
"CHEMBL1334033";"PERHEXILINE MALEATE";"NSC-758409|PERHEXILINE MALEATE|PERHEXILINUM|PEXSIG|Pexid";"Small molecule";"4.0";"393.57";"41";"136";"5.30";"12.03";"1";"1";"1";"4";"N";"0.74";"None";"10.58";"5.53";"2.62";"0";"MOL";"0";"20";"1";"1";"1";"277.2770";"0.31";"BASE";"C23H39NO4";"C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1.O=C(O)/C=C\C(=O)O";"JDZOTSLZMQDFLG-BTJKTKAUSA-N"
"CHEMBL58752";"PIMONIDAZOLE";"NSC-380540|PD 126675|PD-126675|PIMONIDAZOLE|RO 03-8799|RO-03-8799|RO-038799";"Small molecule";"2.0";"254.29";"69";"75";"0.64";"84.43";"6";"1";"0";"5";"N";"0.62";"None";"8.73";"0.94";"-0.41";"1";"MOL";"0";"18";"7";"1";"0";"254.1379";"-1.13";"BASE";"C11H18N4O3";"O=[N+]([O-])c1nccn1CC(O)CN1CCCCC1";"WVWOOAYQYLJEFD-UHFFFAOYSA-N"
"CHEMBL250450";"ISOQUERCETIN";"3-GLUCOSYLQUERCETIN|CONTIGOSIDE B|FEMA NO. 4225|GLUCOSYL-3-QUERCETIN|HIRSUTRIN|ISOQUERCETIN|ISOQUERCETIN, (-)-|ISOQUERCITRIN|ISOQUERCITROSIDE|ISOTRIFOLIIN|ISOTRIFOLIN|NSC-115918|NSC-407304|QUERCETIN 3-D-GLUCOSIDE|QUERCETIN 3-O-GLUCOPYRANOSIDE|QUERCETIN 3-O-GLUCOSIDE|QUERCETIN 3.BETA.-GLUCOSIDE|QUERCETIN GLUCOSIDE|QUERCETIN-3-GLUCOSE|QUERCETIN-3-O-GLUCOSIDE|QUERCETOL 3-MONOGLUCOSIDE|RONACARE ISOQUERCETIN";"Small molecule";"2.0";"464.38";"122";"388";"-0.54";"210.51";"12";"8";"2";"4";"N";"0.23";"6.37";"None";"-0.14";"-1.30";"3";"MOL";"0";"33";"12";"8";"2";"464.0955";"2.16";"ACID";"C21H20O12";"O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12";"OVSQVDMCBVZWGM-QSOFNFLRSA-N"
"CHEMBL1323699";"PADIMATE O";"Arlatone UVB|ETHYLHEXYL DIMETHYL PABA|EUSOLEX 6007|Escalol 507|OCTYL DIMETHYL PABA|PADIMATE O|PADIMATE-O|PAMIMATE O|SPECTRABAN 25|SPECTRABAN 4|SPECTRABAN ULTRA|UVASORB DMO";"Small molecule";"4.0";"277.41";"23";"31";"4.13";"29.54";"3";"0";"0";"8";"N";"0.67";"None";"2.90";"5.11";"5.11";"1";"MOL";"0";"20";"3";"0";"0";"277.2042";"-0.23";"NEUTRAL";"C17H27NO2";"CCCCC(CC)COC(=O)c1ccc(N(C)C)cc1";"WYWZRNAHINYAEF-UHFFFAOYSA-N"
"CHEMBL402548";"DANUSERTIB";"DANUSERTIB|Danusertib|PHA-739358";"Small molecule";"2.0";"474.57";"336";"432";"2.64";"93.80";"6";"2";"0";"6";"N";"0.57";"12.18";"7.74";"2.52";"2.02";"3";"MOL";"0";"35";"9";"2";"0";"474.2379";"-1.34";"NEUTRAL";"C26H30N6O3";"CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1";"XKFTZKGMDDZMJI-HSZRJFAPSA-N"
"CHEMBL1200541";"AMBENONIUM CHLORIDE";"AMBENONIUM CHLORIDE|Mytelase";"Small molecule";"4.0";"608.48";"3";"8";"4.64";"58.20";"2";"2";"1";"14";"N";"0.27";"11.48";"None";"-3.63";"-3.63";"2";"MOL";"0";"36";"6";"2";"1";"536.2674";"-0.50";"NEUTRAL";"C28H42Cl4N4O2";"CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl.[Cl-].[Cl-]";"DXUUXWKFVDVHIK-UHFFFAOYSA-N"
"CHEMBL1230609";"FORETINIB";"EXEL-2880|FORETINIB|Foretinib|GSK-089|GSK-1363089|GSK-1363089G|GSK089|GSK1363089|GSK1363089G|XL-880|XL880";"Small molecule";"2.0";"632.66";"527";"1253";"5.77";"111.25";"8";"2";"2";"12";"N";"0.15";"13.18";"6.88";"4.66";"4.55";"4";"MOL";"0";"46";"10";"2";"2";"632.2446";"-1.25";"NEUTRAL";"C34H34F2N4O6";"COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCN1CCOCC1";"CXQHYVUVSFXTMY-UHFFFAOYSA-N"
"CHEMBL93645";"ACECLOFENAC";"ACECLOFENAC|ACECLOFENAC BETADEX|GERBIN|PRESERVEX";"Small molecule";"4.0";"354.19";"139";"858";"3.91";"75.63";"4";"2";"0";"6";"N";"0.77";"3.44";"None";"3.88";"0.49";"2";"MOL";"0";"23";"5";"2";"0";"353.0222";"-0.82";"ACID";"C16H13Cl2NO4";"O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl";"MNIPYSSQXLZQLJ-UHFFFAOYSA-N"
"CHEMBL4297409";"BIPHENYL DIMETHYL DICARBOXYLATE";"BIPHENYL DIMETHYL DICARBOXYLATE|DIMETHYL 4,4'-BIPHENYLDICARBOXYLATE|NISSEL";"Small molecule";"3.0";"270.28";"2";"14";"2.93";"52.60";"4";"0";"0";"3";"N";"0.80";"None";"None";"3.63";"3.63";"2";"MOL";"0";"20";"4";"0";"0";"270.0892";"-0.20";"None";"C16H14O4";"COC(=O)c1ccc(-c2ccc(C(=O)OC)cc2)cc1";"BKRIRZXWWALTPU-UHFFFAOYSA-N"
"CHEMBL1201243";"IPODATE";"IOPODIC ACID|IPODIC ACID|Ipodate";"Small molecule";"4.0";"597.96";"4";"4";"3.74";"52.90";"2";"1";"1";"5";"N";"0.32";"1.99";"4.16";"3.40";"1.00";"1";"MOL";"0";"19";"4";"1";"1";"597.8111";"-0.31";"ACID";"C12H13I3N2O2";"CN(C)/C=N/c1c(I)cc(I)c(CCC(=O)O)c1I";"YQNFBOJPTAXAKV-OMCISZLKSA-N"
"CHEMBL1200335";"TESTOSTERONE ENANTHATE";"ANDROTARDYL|Delatestryl|NSC-17591|PRIMOTESTON DEPOT|TESTOSTERONE ENANTATE|TESTOSTERONE ENANTHATE|TESTOSTERONE ENANTHATE CIII|TESTOSTERONE HEPTANOATE|TESTOSTERONI ENANTAS|XYOSTED|XYOSTED (AUTOINJECTOR)";"Small molecule";"4.0";"400.60";"2";"22";"6.40";"43.37";"3";"0";"1";"6";"N";"0.38";"None";"None";"6.29";"6.29";"0";"MOL";"0";"29";"3";"0";"1";"400.2977";"1.97";"NEUTRAL";"C26H40O3";"CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C";"VOCBWIIFXDYGNZ-IXKNJLPQSA-N"
"CHEMBL939";"GEFITINIB";"GEFITINIB|Iressa|NSC-759856|ZD-1839|ZD1839";"Small molecule";"4.0";"446.91";"1176";"4616";"4.28";"68.74";"7";"1";"0";"8";"N";"0.52";"None";"6.85";"3.75";"3.64";"3";"MOL";"0";"31";"7";"1";"0";"446.1521";"-1.75";"NEUTRAL";"C22H24ClFN4O3";"COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1";"XGALLCVXEZPNRQ-UHFFFAOYSA-N"
"CHEMBL46286";"OMACETAXINE MEPESUCCINATE";"CEFLATONIN|CGX-635|HOMOHARRINGTONIN|HOMOHARRINGTONINE|MYELOSTAT|NSC-141633|OMACETAXINE MEPESUCCINATE|OMAPRO|SYNRIBO";"Small molecule";"4.0";"545.63";"93";"164";"2.58";"123.99";"10";"2";"1";"9";"N";"0.45";"12.09";"9.42";"1.88";"-0.12";"1";"MOL";"0";"39";"10";"2";"1";"545.2625";"2.02";"BASE";"C29H39NO9";"COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4";"HYFHYPWGAURHIV-JFIAXGOJSA-N"
"CHEMBL483";"TENOFOVIR";"Atripla|GS-1275|PMP-A|Tenofovir|Truvada";"Small molecule";"3.0";"287.22";"67";"573";"-0.05";"136.38";"7";"3";"0";"5";"N";"0.65";"1.35";"3.74";"-3.44";"-3.55";"2";"MOL";"0";"19";"9";"4";"0";"287.0783";"-0.23";"ACID";"C9H14N5O4P";"C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O";"SGOIRFVFHAKUTI-ZCFIWIBFSA-N"
"CHEMBL3989581";"DOPEXAMINE HYDROCHLORIDE";"DOPEXAMINE DIHYDROCHLORIDE|DOPEXAMINE HCL|DOPEXAMINE HYDROCHLORIDE|Dopacard|FPL 60278AR|FPL-60278AR";"Small molecule";"4.0";"429.43";"";"";"3.62";"64.52";"4";"4";"0";"13";"N";"0.33";"10.71";"10.14";"2.98";"-0.96";"2";"MOL";"0";"26";"4";"4";"0";"356.2464";"0.23";"BASE";"C22H34Cl2N2O2";"Cl.Cl.Oc1ccc(CCNCCCCCCNCCc2ccccc2)cc1O";"VPDULUNRSQWWJB-UHFFFAOYSA-N"
"CHEMBL4297589";"SELATOGREL";"ACT-246475|SELATOGREL";"Small molecule";"3.0";"618.63";"";"";"1.73";"174.73";"9";"3";"1";"11";"N";"0.25";"1.77";"3.62";"-0.52";"-0.93";"2";"MOL";"0";"43";"14";"3";"2";"618.2567";"-1.00";"ACID";"C28H39N6O8P";"CCCCOC(=O)N1CCN(C(=O)[C@H](CP(=O)(O)O)NC(=O)c2cc(N3CC[C@H](OC)C3)nc(-c3ccccc3)n2)CC1";"FYXHWMQPCJOJCH-GMAHTHKFSA-N"
"CHEMBL1215923";"BIMOSIAMOSE";"BIMOSIAMOSE|TBC-1269";"Small molecule";"2.0";"862.92";"10";"17";"1.98";"273.36";"14";"10";"3";"19";"N";"0.06";"3.85";"None";"3.71";"-2.42";"4";"MOL";"0";"62";"16";"10";"3";"862.3412";"0.62";"ACID";"C46H54O16";"O=C(O)Cc1cccc(-c2cc(CCCCCCc3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(-c4cccc(CC(=O)O)c4)c3)ccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1";"RYWCQJDEHXJHRI-XJMXIVSISA-N"
"CHEMBL7890";"L-NAME";"L-NAME|NG-NITRO-L-ARGININE METHYL ESTER";"Small molecule";"2.0";"233.23";"31";"95";"-1.43";"143.37";"6";"4";"0";"6";"N";"0.11";"10.95";"8.03";"-1.15";"-2.04";"0";"MOL";"0";"16";"9";"5";"0";"233.1124";"0.37";"NEUTRAL";"C7H15N5O4";"COC(=O)[C@@H](N)CCCNC(=N)N[N+](=O)[O-]";"KCWZGJVSDFYRIX-YFKPBYRVSA-N"
"CHEMBL295698";"LEVOKETOCONAZOLE";"(-)-(2S,4R)-KETOCONAZOLE|2S,4R KETOCONAZOLE|2S,4R-KETOCONAZOLE|COR-003|COR003|DIO-902|Extina|KETOCONAZOLE, (2S,4R)-|Ketosidin|Ketozole|LEVOKETOCONAZOLE|NORMOCORT|Nizoral|Nizoral a-d|Panfungol|R-41400|RECORLEV|Xolegel";"Small molecule";"4.0";"531.44";"3";"4";"4.21";"69.06";"7";"0";"1";"7";"N";"0.46";"None";"6.42";"4.19";"4.16";"3";"MOL";"0";"36";"8";"0";"1";"530.1488";"-0.77";"NEUTRAL";"C26H28Cl2N4O4";"CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1";"XMAYWYJOQHXEEK-ZEQKJWHPSA-N"
"CHEMBL1200748";"CARBIDOPA";"CARBIDOPA|CARBIDOPA ANHYDROUS|CARBIDOPA HYDRATE|CARBIDOPA MONOHYDRATE|CARBIDOPUM MONOHYDRATE|Carbidopa hydrate|Lodosyn|MK-486|NSC-751137|NSC-758190";"Small molecule";"4.0";"244.25";"116";"533";"-0.05";"115.81";"5";"5";"0";"4";"N";"0.28";"2.35";"5.66";"-1.21";"-2.53";"1";"MOL";"0";"16";"6";"6";"1";"226.0954";"0.66";"ACID";"C10H16N2O5";"C[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)O.O";"QTAOMKOIBXZKND-PPHPATTJSA-N"
"CHEMBL516476";"METHYLATROPINE NITRATE";"8-METHYLATROPINIUM NITRATE|ATROPINE METHONITRATE|ATROPINE METHYL NITRATE|ATROPINE METHYLNITRATE|Ekomine|Eumydrin|METHYLATROPINE NITRATE|N-METHYLATROPINE NITRATE|NSC-759122";"Small molecule";"4.0";"366.41";"11";"25";"2.08";"46.53";"3";"1";"0";"4";"N";"0.68";"None";"None";"-2.59";"-2.59";"1";"MOL";"0";"22";"4";"1";"0";"304.1907";"0.87";"NEUTRAL";"C18H26N2O6";"C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2.O=[N+]([O-])[O-]";"NEDVJZNVOSNSHF-KUMOIWDRSA-N"
"CHEMBL2103840";"DINACICLIB";"DINACICLIB|Dinaciclib|MK-7965|SCH 727965|SCH-727965";"Small molecule";"3.0";"396.50";"377";"524";"2.28";"92.63";"7";"2";"0";"7";"N";"0.47";"None";"4.33";"1.40";"1.40";"3";"MOL";"0";"29";"8";"2";"0";"396.2274";"-1.10";"NEUTRAL";"C21H28N6O2";"CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12";"PIMQWRZWLQKKBJ-SFHVURJKSA-N"
"CHEMBL4475463";"AMCENESTRANT";"AMCENESTRANT|SAR-439859|SAR439859";"Small molecule";"3.0";"554.49";"5";"29";"7.80";"49.77";"3";"1";"2";"8";"N";"0.31";"4.04";"8.81";"4.74";"4.73";"3";"MOL";"0";"38";"4";"1";"2";"553.1587";"-0.55";"ZWITTERION";"C31H30Cl2FNO3";"O=C(O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1";"KISZAGQTIXIVAR-VWLOTQADSA-N"
"CHEMBL4297333";"VB-201";"VB 201|VB-201";"Small molecule";"2.0";"581.77";"";"";"6.33";"114.35";"7";"1";"2";"30";"N";"0.06";"1.85";"None";"2.66";"1.77";"0";"MOL";"0";"39";"9";"1";"2";"581.4057";"0.47";"ACID";"C29H60NO8P";"CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OCCCCC(=O)O";"JGGNOCUEWOGWPL-MUUNZHRXSA-N"
"CHEMBL80386";"IVOSPEMIN";"IVOSPEMIN|SBP-101|SUN-101";"Small molecule";"2.0";"318.51";"4";"12";"-0.33";"88.58";"6";"6";"1";"17";"N";"0.21";"None";"10.73";"-1.14";"-11.54";"0";"MOL";"0";"22";"6";"6";"1";"318.2995";"0.24";"BASE";"C16H38N4O2";"CCNCC[C@H](O)CNCCCCNC[C@@H](O)CCNCC";"AFXLPCNTPZQBIC-HOTGVXAUSA-N"
"CHEMBL842";"CHLOROTHIAZIDE";"CHLOROTHIAZIDE|CHLORTHIAZIDE|Chlorothiazide|Diuril|HYDROCHLOROTHIAZIDE IMPURITY, CHLOROTHIAZIDE-|NSC-25693|SALURIC";"Small molecule";"4.0";"295.73";"39";"140";"-0.06";"118.69";"5";"2";"0";"1";"N";"0.75";"6.49";"None";"-0.31";"-1.00";"1";"MOL";"0";"17";"7";"3";"0";"294.9488";"-1.25";"ACID";"C7H6ClN3O4S2";"NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O";"JBMKAUGHUNFTOL-UHFFFAOYSA-N"
"CHEMBL1757";"FOSFOMYCIN";"CALCIUM FOSFOMYCIN|FOSFOCINA|FOSFOMYCIN|FOSFOMYCIN CALCIUM|FOSFOMYCIN CALCIUM HYDRATE|FOSFOMYCIN SODIUM|Fosfomycin|J01XX01|Monurol|NSC-758170|ZTI-01";"Small molecule";"4.0";"138.06";"72";"399";"-0.09";"70.06";"2";"2";"0";"1";"N";"0.39";"1.25";"None";"-0.74";"-3.18";"0";"MOL";"0";"8";"4";"2";"0";"138.0082";"0.93";"ACID";"C3H7O4P";"C[C@@H]1O[C@@H]1P(=O)(O)O";"YMDXZJFXQJVXBF-STHAYSLISA-N"
"CHEMBL849";"TRICLOSAN";"AQUASEPT|CH 3565|CH-3565|CLOXIFENOL|DNDI1246774|GAMOPHEN|INNOXA|MANUSEPT|NSC-759151|SKINSAN|Stri-Dex Cleansing Bar|Stri-Dex Face Wash|TEGUSEPT|TRICLOSAN";"Small molecule";"4.0";"289.55";"110";"551";"5.14";"29.46";"2";"1";"1";"2";"N";"0.83";"7.68";"None";"4.98";"4.80";"2";"MOL";"0";"17";"2";"1";"1";"287.9512";"-0.33";"NEUTRAL";"C12H7Cl3O2";"Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl";"XEFQLINVKFYRCS-UHFFFAOYSA-N"
"CHEMBL1163";"ATAZANAVIR";"ATAZANAVIR|Atazanavir|BMS-232632|CGP-73547|REYATAZ";"Small molecule";"4.0";"704.87";"46";"817";"4.21";"171.22";"9";"5";"1";"14";"N";"0.15";"11.92";"4.42";"4.54";"4.54";"3";"MOL";"0";"51";"13";"5";"2";"704.3897";"-0.15";"NEUTRAL";"C38H52N6O7";"COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C";"AXRYRYVKAWYZBR-GASGPIRDSA-N"
"CHEMBL4802146";"CUDETAXESTAT";"3-((2,6-DICHLORO-7-FLUORO-1-(1-PROPYL-1H-PYRAZOL-4-YL)-1H-INDOL-3-YL)THIO)-2-FLUOROBENZOIC ACID|BLD-0409|CUDETAXESTAT|PAT-409";"Small molecule";"2.0";"482.34";"";"";"6.67";"60.05";"5";"1";"1";"6";"N";"0.33";"3.18";"1.31";"6.21";"2.87";"4";"MOL";"0";"31";"5";"1";"1";"481.0230";"-1.38";"ACID";"C21H15Cl2F2N3O2S";"CCCn1cc(-n2c(Cl)c(Sc3cccc(C(=O)O)c3F)c3ccc(Cl)c(F)c32)cn1";"NMDFAQXLJQRHMS-UHFFFAOYSA-N"
"CHEMBL4297602";"MIRICORILANT";"CORT-118335|CORT118335|MIRICORILANT";"Small molecule";"2.0";"428.45";"1";"2";"5.11";"65.72";"2";"2";"1";"4";"N";"0.61";"9.47";"None";"5.38";"5.37";"3";"MOL";"0";"31";"4";"2";"1";"428.1712";"-0.63";"NEUTRAL";"C24H23F3N2O2";"O=c1[nH]c(=O)c(Cc2cccc(C(F)(F)F)c2)c([C@H]2CC[C@H](c3ccccc3)CC2)[nH]1";"GVVUZBSCYAVFTI-IYARVYRRSA-N"
"CHEMBL2106499";"VALTORCITABINE";"3'-VAL-L-DC|VALTORCITABINE|VALTORCITABINE DIHYDROCHLORIDE";"Small molecule";"2.0";"326.35";"1";"2";"-1.00";"142.69";"9";"3";"0";"5";"N";"0.58";"None";"7.48";"-0.92";"-1.26";"1";"MOL";"0";"23";"9";"5";"0";"326.1590";"1.27";"NEUTRAL";"C14H22N4O5";"CC(C)[C@H](N)C(=O)O[C@@H]1C[C@@H](n2ccc(N)nc2=O)O[C@H]1CO";"VFCYZPOEGWLYRM-QCZKYFFMSA-N"
"CHEMBL550781";"DEXLOXIGLUMIDE";"CR-2017|DEXLOXIGLUMIDE|LOXIGLUMIDE (R)-FORM|LOXIGLUMIDE, (R)-";"Small molecule";"3.0";"461.39";"7";"30";"4.01";"95.94";"4";"2";"0";"14";"N";"0.41";"4.05";"None";"3.37";"0.24";"1";"MOL";"0";"30";"7";"2";"0";"460.1532";"-0.77";"ACID";"C21H30Cl2N2O5";"CCCCCN(CCCOC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1";"QNQZBKQEIFTHFZ-GOSISDBHSA-N"
"CHEMBL4802160";"DERSIMELAGON";"DERSIMELAGON|MT-7117";"Small molecule";"3.0";"675.76";"";"";"5.95";"82.55";"6";"1";"2";"9";"N";"0.33";"3.78";"8.40";"2.34";"2.32";"2";"MOL";"0";"48";"8";"1";"2";"675.3295";"-0.26";"ACID";"C36H45F4N3O5";"COC[C@H]1CN(C(=O)[C@]2(F)CN(C3CCCC3)C[C@H]2c2ccc(OC)cc2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)O)CC1";"MUNWOYRHJPWQNE-GMFUQMJFSA-N"
"CHEMBL2063090";"GRAZOPREVIR";"GRAZOPREVIR|GRAZOPREVIR HYDRATE|GRAZOPREVIR MONOHYDRATE|MK-5172|MK-5172 ANHYDROUS|MK-5172 MONOHYDRATE";"Small molecule";"4.0";"766.92";"14";"90";"3.30";"195.22";"11";"3";"2";"7";"N";"0.35";"3.77";"1.79";"3.35";"2.50";"2";"MOL";"0";"54";"15";"3";"2";"766.3360";"0.23";"ACID";"C38H50N6O9S";"C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1";"OBMNJSNZOWALQB-NCQNOWPTSA-N"
"CHEMBL780";"PENTETIC ACID";"DTP-A|DTPA|NSC-7340|PENTETIC ACID|Pentetate";"Small molecule";"4.0";"393.35";"45";"230";"-2.68";"196.22";"8";"5";"0";"16";"N";"0.18";"0.54";"10.62";"-6.27";"-17.92";"0";"MOL";"0";"27";"13";"5";"1";"393.1383";"-0.31";"ZWITTERION";"C14H23N3O10";"O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O";"QPCDCPDFJACHGM-UHFFFAOYSA-N"
"CHEMBL1187724";"METHYLATROPINE";"METHYLATROPINE|METHYLATROPINIUM|METHYLATROPINIUM CATION|METHYLATROPINIUM ION|N-METHYLATROPINE";"Small molecule";"4.0";"304.41";"5";"6";"2.08";"46.53";"3";"1";"0";"4";"N";"0.68";"None";"None";"-2.59";"-2.59";"1";"MOL";"0";"22";"4";"1";"0";"304.1907";"0.87";"NEUTRAL";"C18H26NO3+";"C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2";"PIPAJLPNWZMYQA-KNCRFDSUSA-N"
"CHEMBL3545350";"EVT-101";"";"Small molecule";"2.0";"318.30";"2";"3";"3.77";"43.60";"4";"0";"0";"4";"N";"0.74";"None";"7.00";"1.99";"1.86";"3";"MOL";"0";"23";"4";"0";"0";"318.1092";"-1.85";"NEUTRAL";"C16H13F3N4";"Cc1nccn1Cc1cc(-c2ccc(F)c(C(F)F)c2)cnn1";"BOVUHBFXPNLTKF-UHFFFAOYSA-N"
"CHEMBL4297432";"SLV-334";"SLV-334|SLV334";"Small molecule";"2.0";"556.66";"";"";"4.97";"124.01";"4";"3";"1";"10";"N";"0.32";"3.77";"None";"5.49";"-0.59";"3";"MOL";"0";"41";"8";"3";"1";"556.2573";"-0.05";"ACID";"C33H36N2O6";"O=C(O)CN1C(=O)[C@@H](NC(=O)C2(C[C@@H](CCc3cccc4ccccc34)C(=O)O)CCCC2)CCc2ccccc21";"LOFDNSDPZTVIIO-VPUSJEBWSA-N"
"CHEMBL1908307";"FLOSEQUINAN";"BTS 49 465|BTS-49-465|BTS-49465|FLOSEQUINAN|MANOPLAX";"Small molecule";"4.0";"239.27";"4";"35";"1.42";"45.06";"3";"0";"0";"1";"Y";"0.71";"None";"None";"0.72";"0.72";"2";"MOL";"0";"16";"3";"0";"0";"239.0416";"-0.71";"NEUTRAL";"C11H10FNO2S";"Cn1cc([S+](C)[O-])c(=O)c2ccc(F)cc21";"UYGONJYYUKVHDD-UHFFFAOYSA-N"
"CHEMBL4462530";"AZD-4573";"AZD 4573|AZD-4573|AZD4573";"Small molecule";"2.0";"429.95";"32";"110";"3.81";"88.91";"5";"2";"0";"4";"N";"0.77";"12.02";"2.32";"2.70";"2.70";"2";"MOL";"0";"30";"7";"2";"0";"429.1932";"-0.92";"NEUTRAL";"C22H28ClN5O2";"CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(Cl)cn2)C1";"AVIWDYSJSPOOAR-LSDHHAIUSA-N"
"CHEMBL1544";"LIOTHYRONINE";"3,5,3'-TRIIODOTHYRONINE, L-|CYRONINE|Cytomel|Euthroid-0.5|Euthroid-1|Euthroid-2|Euthroid-3|LEVOTHYROXINE SODIUM RELATED COMPOUND LIOTHYRONINE|LIOTHYRONINE|Liothyronine|NSC-80203|RATHYRONINE, (S)-|Rathyronine|Tertroxin|Thyrolar-0.25|Thyrolar-0.5|Thyrolar-1|Thyrolar-2|Thyrolar-3|Thyrolar-5|Triiodothyronine (T3 Or Liothyronine, Active) (6-11%)|Triostat";"Small molecule";"4.0";"650.98";"188";"994";"3.95";"92.78";"4";"3";"1";"5";"N";"0.43";"0.30";"9.48";"2.80";"2.76";"2";"MOL";"0";"23";"5";"4";"1";"650.7901";"0.63";"ZWITTERION";"C15H12I3NO4";"N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O";"AUYYCJSJGJYCDS-LBPRGKRZSA-N"
"CHEMBL3989966";"CONTEZOLID ACEFOSAMIL";"CONTEZOLID ACEFOSAMIL|MRX-4|MRX-4 SODIUM|PRODRUG OF CONTEZOLID (MRX-1)";"Small molecule";"3.0";"552.33";"3";"11";"2.88";"142.72";"9";"1";"1";"7";"N";"0.42";"1.36";"None";"1.76";"-0.62";"2";"MOL";"0";"36";"12";"1";"2";"530.0814";"-0.40";"ACID";"C20H17F3N4NaO8P";"CC(=O)OP(=O)([O-])N(C[C@H]1CN(c2cc(F)c(N3C=CC(=O)CC3)c(F)c2F)C(=O)O1)c1ccon1.[Na+]";"JANNTEAGZXJITO-BTQNPOSSSA-M"
"CHEMBL1819077";"ONO-2333MS";"ONO-2333Ms";"Small molecule";"2.0";"398.94";"4";"16";"5.46";"51.45";"5";"1";"1";"6";"N";"0.60";"None";"2.02";"5.14";"5.14";"3";"MOL";"0";"28";"5";"1";"1";"398.1873";"-1.29";"NEUTRAL";"C22H27ClN4O";"CCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4Cl)c(C)nn13)CCC2";"LDIOUQIXNSSOGU-UHFFFAOYSA-N"
"CHEMBL1091250";"INDIGOTINDISULFONATE";"5,5'-INDIGOTINDISULFONIC ACID|BLUE X|INDIGO CARMINE ACID|INDIGOTINDISULFONATE|INDIGOTINDISULFONIC ACID|NSC-8646|SAXON BLUE";"Small molecule";"4.0";"422.40";"17";"21";"1.31";"166.94";"8";"4";"0";"2";"N";"0.41";"-2.83";"None";"1.01";"-3.74";"2";"MOL";"0";"28";"10";"4";"0";"421.9879";"-0.04";"ACID";"C16H10N2O8S2";"O=C1/C(=C2\Nc3ccc(S(=O)(=O)O)cc3C2=O)Nc2ccc(S(=O)(=O)O)cc21";"CFZXDJWFRVEWSR-BUHFOSPRSA-N"
"CHEMBL2104356";"KETAZOLAM";"ANSEREN|ANSIETEN|ANXON|CONTAMEX|KETAZOLAM|LOFTRAN|NSC-338158|U-28,774|U-28774|UNAKALM";"Small molecule";"4.0";"368.82";"";"";"3.28";"49.85";"3";"0";"0";"1";"N";"0.78";"None";"None";"3.01";"3.01";"2";"MOL";"0";"26";"5";"0";"0";"368.0928";"0.03";"NEUTRAL";"C20H17ClN2O3";"CC1=CC(=O)N2CC(=O)N(C)c3ccc(Cl)cc3C2(c2ccccc2)O1";"PWAJCNITSBZRBL-UHFFFAOYSA-N"
"CHEMBL70046";"SORIVUDINE";"BROVAVIR|BV-ARAU|Bravavir|SO 32,756|SO-32756|SORIVUDINE|SQ 32,756|SQ-32756|YN-72";"Small molecule";"4.0";"349.14";"17";"49";"-1.49";"124.78";"7";"4";"0";"3";"N";"0.53";"9.74";"None";"-1.40";"-1.40";"1";"MOL";"0";"20";"8";"4";"0";"347.9957";"1.30";"NEUTRAL";"C11H13BrN2O6";"O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1/C=C/Br";"GCQYYIHYQMVWLT-HQNLTJAPSA-N"
"CHEMBL420";"GUANABENZ";"GUANABENZ|Guanabenz|NSC-68982|WY-8678";"Small molecule";"4.0";"231.09";"147";"371";"1.81";"74.26";"2";"3";"0";"2";"N";"0.41";"None";"8.18";"2.18";"1.34";"1";"MOL";"0";"14";"4";"4";"0";"230.0126";"-1.54";"NEUTRAL";"C8H8Cl2N4";"N=C(N)N/N=C/c1c(Cl)cccc1Cl";"WDZVGELJXXEGPV-YIXHJXPBSA-N"
"CHEMBL83668";"TOLNAFTATE";"Aftate|Dr. Scholl's Athlete's Foot Spray|MYCIL|NSC-233648|SCH 10144|SCH-10144|SEPARIN|TIMOPED|TINADERM|TINADERM PLUS|TINEAFAX|TOLNAFTATE|Tinactin|Tritin";"Small molecule";"4.0";"307.42";"145";"367";"4.95";"12.47";"2";"0";"0";"2";"N";"0.62";"None";"0.08";"5.75";"5.75";"3";"MOL";"0";"22";"2";"0";"0";"307.1031";"-1.14";"NEUTRAL";"C19H17NOS";"Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1";"FUSNMLFNXJSCDI-UHFFFAOYSA-N"
"CHEMBL2110675";"IODOCHOLESTEROL";"IODOCHOLESTEROL";"Small molecule";"3.0";"512.56";"";"";"7.80";"20.23";"1";"1";"2";"6";"N";"0.22";"None";"None";"7.80";"7.80";"0";"MOL";"0";"29";"1";"1";"2";"512.2515";"2.47";"NEUTRAL";"C27H45IO";"CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(CI)[C@H]3CC[C@]12C";"FIOAEFCJGZJUPW-FTLVODPJSA-N"
"CHEMBL554";"LAPATINIB";"GSK-572016|GW-2016|GW-572016|GW-572016X|GW572016|LAPATINIB|Lapatinib|TYVERB";"Small molecule";"4.0";"581.07";"940";"2419";"6.14";"106.35";"8";"2";"2";"11";"N";"0.18";"None";"7.26";"4.64";"4.40";"5";"MOL";"0";"40";"8";"2";"2";"580.1347";"-1.59";"NEUTRAL";"C29H26ClFN4O4S";"CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1";"BCFGMOOMADDAQU-UHFFFAOYSA-N"
"CHEMBL776";"METAPROTERENOL";"Metaproterenol|ORCIPRENALINE";"Small molecule";"4.0";"211.26";"30";"63";"1.13";"72.72";"4";"4";"0";"4";"N";"0.60";"8.84";"9.70";"0.21";"-0.94";"1";"MOL";"0";"15";"4";"4";"0";"211.1208";"0.55";"BASE";"C11H17NO3";"CC(C)NCC(O)c1cc(O)cc(O)c1";"LMOINURANNBYCM-UHFFFAOYSA-N"
"CHEMBL1200841";"PROCAINE HYDROCHLORIDE";"ANESTIL|ENPRO|JENACAINE|MEDAJECT|NAUCAINE|NEOCAINE|NSC-757280|Novocain|OMNICAIN|PASCONEURAL N|PLANOCAINE|PROCAINE HCL|PROCAINE HYDROCHLORIDE|PROCAINI HYDROCHLORIDUM|ROCAIN|SP-01A|SP01A|SYNTOCAIN";"Small molecule";"4.0";"272.78";"25";"34";"1.77";"55.56";"4";"1";"0";"6";"N";"0.60";"None";"8.96";"1.88";"0.31";"1";"MOL";"0";"17";"4";"2";"0";"236.1525";"-0.84";"BASE";"C13H21ClN2O2";"CCN(CC)CCOC(=O)c1ccc(N)cc1.Cl";"HCBIBCJNVBAKAB-UHFFFAOYSA-N"
"CHEMBL42161";"MISONIDAZOLE";"MISONIDAZOLE|Misonidazole|NSC-261,037|NSC-261037|RO 07-0582|RO 7-0582|RO-07-0582|RO-7-0582|RO-70582";"Small molecule";"2.0";"201.18";"72";"122";"-0.20";"90.42";"6";"1";"0";"5";"N";"0.53";"13.96";"0.00";"0.03";"0.03";"1";"MOL";"0";"14";"7";"1";"0";"201.0750";"-0.85";"NEUTRAL";"C7H11N3O4";"COCC(O)Cn1ccnc1[N+](=O)[O-]";"OBBCSXFCDPPXOL-UHFFFAOYSA-N"
"CHEMBL427216";"GLICLAZIDE";"BILXONA|DACADIS MR|DIAGLYK|DIAMICRON|DIAMICRON MR|EDICIL|GLICLAZIDE|GLIMICRON|GLIMIL|J3.151H|NAZDOL MR|NSC-758673|S-1702|S-852|SE 1702|SE-1702|VAMJU|VITILE XL|ZICLASEG|ZICRON|ZICRON PR";"Small molecule";"4.0";"323.42";"136";"708";"1.63";"78.51";"4";"2";"0";"3";"N";"0.89";"4.07";"1.38";"1.73";"0.79";"1";"MOL";"0";"22";"6";"2";"0";"323.1304";"-0.87";"ACID";"C15H21N3O3S";"Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1";"BOVGTQGAOIONJV-UHFFFAOYSA-N"
"CHEMBL288114";"GALLIC ACID";"BENZOIC ACID, 3,4,5-TRIHYDROXY-|GALLIC ACID|Gallate|Gallic acid|NSC-20103|NSC-674319";"Small molecule";"2.0";"170.12";"177";"600";"0.50";"97.99";"4";"4";"0";"1";"N";"0.46";"3.94";"None";"0.72";"-2.48";"1";"MOL";"0";"12";"5";"4";"0";"170.0215";"0.98";"ACID";"C7H6O5";"O=C(O)c1cc(O)c(O)c(O)c1";"LNTHITQWFMADLM-UHFFFAOYSA-N"
"CHEMBL446";"SULFAMETHAZINE";"BN-2409|NSC-67457|NSC-683529|SMZ-MED 454|SULFADIMERAZINE|SULFADIMETHYLPYRIMIDINE|SULFADIMIDINE|SULFADIMIDINUM|SULFAMETHAZINE|SULFAMETHAZINE (TRISULFAPYRIMIDINES)|SULFAMEZATHINE|SULFAMEZATHINE ('S-MEZ')|SULFAMIDINE|Sulfamethazine";"Small molecule";"4.0";"278.34";"137";"353";"1.48";"97.97";"5";"2";"0";"3";"N";"0.83";"6.99";"2.00";"0.65";"0.21";"2";"MOL";"0";"19";"6";"3";"0";"278.0837";"-1.56";"NEUTRAL";"C12H14N4O2S";"Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1";"ASWVTGNCAZCNNR-UHFFFAOYSA-N"
"CHEMBL1474963";"BENZARONE";"BENZARONE|L 2197|L-2197|NSC-82134";"Small molecule";"4.0";"266.30";"31";"93";"3.93";"50.44";"3";"1";"0";"3";"N";"0.73";"7.80";"None";"4.01";"3.86";"3";"MOL";"0";"20";"3";"1";"0";"266.0943";"0.32";"NEUTRAL";"C17H14O3";"CCc1oc2ccccc2c1C(=O)c1ccc(O)cc1";"RFRXIWQYSOIBDI-UHFFFAOYSA-N"
"CHEMBL1160571";"PYROPHOSPHORIC ACID";"";"Small molecule";"2.0";"177.97";"17";"35";"-0.81";"124.29";"3";"4";"0";"2";"N";"0.41";"1.70";"None";"-1.44";"-6.88";"0";"MOL";"0";"9";"7";"4";"0";"177.9432";"0.89";"ACID";"H4O7P2";"O=P(O)(O)OP(=O)(O)O";"XPPKVPWEQAFLFU-UHFFFAOYSA-N"
"CHEMBL376140";"TIGECYCLINE";"TIGECYCLINE|Tygacil|WAY-GAR-936";"Small molecule";"4.0";"585.66";"111";"2052";"0.51";"205.76";"11";"7";"3";"6";"N";"0.18";"2.84";"8.61";"-3.26";"-3.41";"1";"MOL";"0";"42";"13";"8";"3";"585.2799";"0.66";"ZWITTERION";"C29H39N5O8";"CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O";"FPZLLRFZJZRHSY-HJYUBDRYSA-N"
"CHEMBL277522";"FENBUFEN";"CINOPAL|CL 82,204|CL-82204|FENBUFEN|FENBUZIP 300|FENBUZIP 450|LEDERFEN 450|LEDERFEN CP|LEDERFEN F|NSC-757812";"Small molecule";"4.0";"254.28";"37";"95";"3.40";"54.37";"2";"1";"0";"5";"N";"0.83";"4.22";"None";"3.00";"-0.02";"2";"MOL";"0";"19";"3";"1";"0";"254.0943";"-0.26";"ACID";"C16H14O3";"O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1";"ZPAKPRAICRBAOD-UHFFFAOYSA-N"
"CHEMBL1237135";"MAPROTILINE HYDROCHLORIDE";"BA-34,276|BA-34276|Ludiomil|MAPROTILINE HCL|MAPROTILINE HYDROCHLORIDE|NSC-757085";"Small molecule";"4.0";"313.87";"49";"119";"4.21";"12.03";"1";"1";"0";"4";"N";"0.83";"None";"10.54";"4.37";"1.48";"2";"MOL";"0";"21";"1";"1";"0";"277.1830";"0.83";"BASE";"C20H24ClN";"CNCCCC12CCC(c3ccccc31)c1ccccc12.Cl";"NZDMFGKECODQRY-UHFFFAOYSA-N"
"CHEMBL190044";"TRIMEBUTINE";"TRIMEBUTINE|TRIMEBUTINE MALEATE";"Small molecule";"3.0";"387.48";"10";"33";"3.74";"57.23";"6";"0";"0";"9";"N";"0.61";"None";"8.68";"4.11";"2.81";"2";"MOL";"0";"28";"6";"0";"0";"387.2046";"-0.27";"BASE";"C22H29NO5";"CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C";"LORDFXWUHHSAQU-UHFFFAOYSA-N"
"CHEMBL1957287";"TEGOBUVIR";"GS-333126|GS-9190|TEGOBUVIR";"Small molecule";"2.0";"517.41";"5";"13";"6.73";"56.49";"5";"0";"2";"4";"N";"0.25";"None";"1.99";"6.90";"6.90";"3";"MOL";"0";"37";"5";"0";"2";"517.1137";"-1.33";"NEUTRAL";"C25H14F7N5";"Fc1ccccc1-c1nc2ccn(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)cc-2n1";"XBEQSQDCBSKCHJ-UHFFFAOYSA-N"
"CHEMBL1201046";"CEFORANIDE";"BL-S786|CEFORANIDE|NSC-760049|Precef";"Small molecule";"4.0";"519.57";"6";"35";"-0.71";"193.63";"11";"4";"2";"10";"N";"0.23";"2.75";"8.93";"-3.18";"-6.38";"2";"MOL";"0";"35";"13";"5";"2";"519.0995";"-1.13";"ZWITTERION";"C20H21N7O6S2";"NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12";"SLAYUXIURFNXPG-CRAIPNDOSA-N"
"CHEMBL1200539";"CALCIUM CARBONATE";"ADCAL|Albacar|CACIT|CALC 500|CALCETTE|CALCICHEW|CALCICHEW FTE|CALCIDRINK|CALCII CARBONAS|CALCITE|CALCITE (CA(CO3))|CALCITUM|CALCIUM (AS CALCIUM CARBONATE)|CALCIUM (AS CARBONATE)|CALCIUM CARBONATE|CHALK|CHALK, PRECIPITATED|CI 77220|CITRICAL|Cal-Sup|Children's Mylanta Upset Stomach Relief|Chooz|E-170(I)|E170|GLAUBERITUM|HAN SHUI SHI|HYDROLYZED PEARL|INS NO.170(I)|INS-170(I)|LIMESTONE|LIMESTONE, GROUND|MARBLE DUST|Mylanta Soothing Lozenges|NDI 443|OS-CAL|PHX CAL-CARB BUFFER|PRECIPITATED CALCIUM CARBONATE|PRECPITATED CALCIUM CARBONATE|Precipitated Calcium Carbonate|Purecal|REMEGEL|RENNIE|RENNIE FRUIT|RENNIE GOLD|SETLERS|TITRALAC|TUMS";"Small molecule";"4.0";"100.09";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"99.9473";"None";"None";"CCaO3";"O=C([O-])[O-].[Ca+2]";"VTYYLEPIZMXCLO-UHFFFAOYSA-L"
"CHEMBL3989833";"ZIPRASIDONE MESYLATE";"CP-88, 059-27|CP-88,059-27|CP-88059-27|CP-8805927|Geodon|NSC-760351|ZIPRASIDONE MESILATE|ZIPRASIDONE MESILATE TRIHYDRATE|ZIPRASIDONE MESYLATE|ZIPRASIDONE MESYLATE ANHYDROUS";"Small molecule";"4.0";"563.10";"";"";"3.81";"48.47";"5";"1";"0";"4";"N";"0.71";"12.21";"7.09";"4.30";"4.13";"3";"MOL";"0";"28";"5";"1";"0";"412.1125";"-1.57";"NEUTRAL";"C22H31ClN4O7S2";"CS(=O)(=O)O.O.O.O.O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1";"WLQZEFFFIUHSJB-UHFFFAOYSA-N"
"CHEMBL1653";"PHENIRAMINE MALEATE";"ANTOLOZINE|AVIL RET|DANERAL|DANERAL-SA|FERVEX|INHISTON|NAPHCON A|NSC-757270|PHENIRAMINE HYDROGEN MALEATE|PHENIRAMINE MALEATE|PM-241|PROPHENPYRIDAMINE MALEATE|Pheniramine Maleate|TRIMETON|TRIMETOSE";"Small molecule";"4.0";"356.42";"14";"30";"3.17";"16.13";"2";"0";"0";"5";"N";"0.80";"None";"9.48";"2.98";"0.91";"2";"MOL";"0";"18";"2";"0";"0";"240.1626";"-1.11";"BASE";"C20H24N2O4";"CN(C)CCC(c1ccccc1)c1ccccn1.O=C(O)/C=C\C(=O)O";"SSOXZAQUVINQSA-BTJKTKAUSA-N"
"CHEMBL458875";"CLEVUDINE";"CLEVUDINE|L-FMAU|LEVOVIR";"Small molecule";"3.0";"260.22";"7";"32";"-1.57";"104.55";"6";"3";"0";"2";"N";"0.60";"10.10";"None";"-1.13";"-1.13";"1";"MOL";"0";"18";"7";"3";"0";"260.0808";"0.79";"NEUTRAL";"C10H13FN2O5";"Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O";"GBBJCSTXCAQSSJ-XQXXSGGOSA-N"
"CHEMBL1091644";"LINSITINIB";"ASP-7487|LINSITINIB|Linsitinib|OSI-906|OSI-906AA";"Small molecule";"3.0";"421.50";"985";"1828";"4.82";"89.33";"6";"2";"0";"3";"N";"0.44";"None";"5.66";"3.42";"3.42";"5";"MOL";"0";"32";"6";"3";"0";"421.1903";"-0.48";"NEUTRAL";"C26H23N5O";"C[C@]1(O)C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn32)C1";"PKCDDUHJAFVJJB-VLZXCDOPSA-N"
"CHEMBL1129";"TRIFLURIDINE";"F3DTHD|NSC-529182|NSC-75520|T.F.T.|TRIFLURIDINE|TRIFLURIDINE |TRIHERPINE|Viroptic";"Small molecule";"4.0";"296.20";"51";"202";"-0.80";"104.55";"6";"3";"0";"2";"N";"0.66";"8.50";"None";"-0.75";"-0.79";"1";"MOL";"0";"20";"7";"3";"0";"296.0620";"0.50";"NEUTRAL";"C10H11F3N2O5";"O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F";"VSQQQLOSPVPRAZ-RRKCRQDMSA-N"
"CHEMBL1256841";"NIALAMIDE";"NIALAMIDE|NIAMID|NSC-124514";"Small molecule";"4.0";"298.35";"43";"102";"1.02";"83.12";"4";"3";"0";"7";"N";"0.53";"13.65";"3.41";"0.39";"0.39";"2";"MOL";"0";"22";"6";"3";"0";"298.1430";"-1.49";"NEUTRAL";"C16H18N4O2";"O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1";"NOIIUHRQUVNIDD-UHFFFAOYSA-N"
"CHEMBL54918";"5-FLUOROURIDINE";"5-Fluorouridine";"Small molecule";"2.0";"262.19";"128";"211";"-2.71";"124.78";"7";"4";"0";"2";"N";"0.46";"8.07";"None";"-2.22";"-2.30";"1";"MOL";"0";"18";"8";"4";"0";"262.0601";"0.91";"NEUTRAL";"C9H11FN2O6";"O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1F";"FHIDNBAQOFJWCA-UAKXSSHOSA-N"
"CHEMBL311498";"CIANIDANOL";"CATECHIN|CATECHIN, D-|CATECHINIC ACID|CATECHUIC ACID|CATERGEN|CIANIDANOL|CIANIDOL|D-CATECHOL|NSC-2819";"Small molecule";"4.0";"290.27";"189";"387";"1.55";"110.38";"6";"5";"0";"1";"N";"0.51";"9.00";"None";"1.80";"1.78";"2";"MOL";"0";"21";"6";"5";"0";"290.0790";"2.30";"NEUTRAL";"C15H14O6";"Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2";"PFTAWBLQPZVEMU-DZGCQCFKSA-N"
"CHEMBL220360";"TARANABANT";"MK-0364|MK-0634|MK0364|TARANABANT|Taranabant";"Small molecule";"3.0";"515.96";"20";"105";"6.31";"75.01";"4";"1";"2";"8";"N";"0.38";"13.74";"1.59";"6.80";"6.80";"3";"MOL";"0";"36";"5";"1";"2";"515.1587";"-1.29";"NEUTRAL";"C27H25ClF3N3O2";"C[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1";"QLYKJCMUNUWAGO-GAJHUEQPSA-N"
"CHEMBL1200527";"ATRACURIUM BESYLATE";"ATRACURIUM BESILATE|ATRACURIUM BESYLATE|ATRACURIUM BESYLATE PRESERVATIVE FREE|ATRACURIUM DIBESYLATE|Atracurium Besilate|BW 33A|BW-33A|NSC-760047|TRACRIUM PRESERVATIVE FREE|Tracrium";"Small molecule";"4.0";"1243.50";"7";"11";"8.07";"126.44";"12";"0";"3";"24";"N";"0.04";"None";"None";"-0.96";"-0.96";"4";"MOL";"0";"67";"14";"0";"3";"928.5074";"0.36";"NEUTRAL";"C65H82N2O18S2";"COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1";"XXZSQOVSEBAPGS-UHFFFAOYSA-L"
"CHEMBL1289110";"TIANEPTINE";"JNJ-39823277|S-1574|STABLON|TIANEPTINE|TPI-1062";"Small molecule";"3.0";"436.96";"9";"31";"4.19";"86.71";"4";"2";"0";"8";"N";"0.61";"4.22";"7.81";"1.54";"1.43";"2";"MOL";"0";"29";"6";"2";"0";"436.1224";"-0.52";"ACID";"C21H25ClN2O4S";"CN1c2ccccc2C(NCCCCCCC(=O)O)c2ccc(Cl)cc2S1(=O)=O";"JICJBGPOMZQUBB-UHFFFAOYSA-N"
"CHEMBL1201649";"ESTROGENS, CONJUGATED";"CONJUGATED ESTROGENS|Cenestin|ESTROGEN, CONJUGATED (CLASS)|ESTROGENS CONJUGATED|ESTROGENS, CONJUGATED|ESTROGENS,CONJUGATED|G03CA57|OESTROGEN|OESTROGENS CONJUGATED|Premarin|Premarin Cream";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL84";"TOPOTECAN";"FF-10850 (LIPOSOMAL TOPOTECAN)|HYCAMPTAMINE|HYCAMPTIN|HYCAMTIN|Hycamtin|NOGITECAN|NSC-609699|NSC-641007|POTACTASOL|SKF-104864|TOPOTECAN|Topotecan";"Small molecule";"4.0";"421.45";"223";"1102";"1.85";"104.89";"8";"2";"0";"3";"N";"0.49";"8.00";"9.75";"-0.33";"-0.91";"3";"MOL";"0";"31";"8";"2";"0";"421.1638";"0.90";"BASE";"C23H23N3O5";"CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1";"UCFGDBYHRUNTLO-QHCPKHFHSA-N"
"CHEMBL3545411";"MF101";"MF101";"Small molecule";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2107991";"GELATIN SPONGE, ABSORBABLE";"ABSORBABLE GELATIN SPONGE|FORMALIN TREATED GELATIN|GELATIN SPONGE, ABSORBABLE|GELATIN, FORMALIN TREATED|GELFOAM SPONGE|SPONGOSTAN|STERISPON|SURGIFOAM|SURGIFOAM SPONGE";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL976";"PRAZIQUANTEL";"Biltricide|CESOL|CISTICID|CYSTICIDE|Cestocur|Droncit|EMBAY 8440|EMBAY-8440|NSC-757285|PRAZIQUANTEL|PRAZIQUANTELUM";"Small molecule";"4.0";"312.41";"161";"836";"2.53";"40.62";"2";"0";"0";"1";"N";"0.80";"None";"None";"2.30";"2.30";"1";"MOL";"0";"23";"4";"0";"0";"312.1838";"-0.81";"NEUTRAL";"C19H24N2O2";"O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1";"FSVJFNAIGNNGKK-UHFFFAOYSA-N"
"CHEMBL4298034";"MEDI-8852";"MEDI 8852|MEDI-8852|MEDI8852|PAN-INFLUENZA A MAB MEDI8852";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297205";"PADOPORFIN";"PADOPORFIN|WST-09|WST09";"Small molecule";"2.0";"715.16";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"714.2034";"None";"None";"C36H40N4O5Pd";"";""
"CHEMBL549";"CITALOPRAM";"CITADUR|CITALOPRAM|Celexa|Citalopram";"Small molecule";"4.0";"324.40";"158";"997";"3.81";"36.26";"3";"0";"0";"5";"N";"0.84";"None";"9.78";"3.76";"1.41";"2";"MOL";"0";"24";"3";"0";"0";"324.1638";"-0.47";"BASE";"C20H21FN2O";"CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21";"WSEQXVZVJXJVFP-UHFFFAOYSA-N"
"CHEMBL1201288";"DANTROLENE";"2-METHYLBENZOIC ACID ANILIDE|BAS-305|BAS-3050|BAS-3050F|BEBENIL|DANTROLENE|F-368|MEBENIL|NSC-227402|NSC-26404|O-METHYLBENZANILIDE|O-TOLUANILIDE|SHA-458100";"Small molecule";"4.0";"314.26";"37";"1606";"1.74";"118.05";"6";"1";"0";"4";"N";"0.40";"8.23";"None";"1.26";"1.20";"2";"MOL";"0";"23";"9";"1";"0";"314.0651";"-1.25";"NEUTRAL";"C14H10N4O5";"O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1";"OZOMQRBLCMDCEG-VIZOYTHASA-N"
"CHEMBL1200392";"DOXYLAMINE SUCCINATE";"ALSODORM|DONORMIL|DONORMYL|DORMIDINA|DOXY-SLEEP-AID|DOXYLAMINE HYDROGEN SUCCINATE|DOXYLAMINE SUCCINATE|Decapryn|Doxylamine succinate|GITTALUN|HOGGAR N|MERAPRINA|NSC-74772|Unisom";"Small molecule";"4.0";"388.46";"19";"47";"2.92";"25.36";"3";"0";"0";"6";"N";"0.81";"None";"8.87";"2.96";"1.48";"2";"MOL";"0";"20";"3";"0";"0";"270.1732";"-0.73";"BASE";"C21H28N2O5";"CN(C)CCOC(C)(c1ccccc1)c1ccccn1.O=C(O)CCC(=O)O";"KBAUFVUYFNWQFM-UHFFFAOYSA-N"
"CHEMBL1594";"PANTOTHENIC ACID";"CALC PANTOTH|CANTOPAL|CHICK ANTIDERMATITIS FACTOR|PANTOTHENATE|PANTOTHENIC ACID|PANTOTHENIC ACID |PANTOTHENIC ACID (D)|Pantothenic Acid|VITAMIN B-5|VITAMIN B5|Vitamin B 5";"Small molecule";"4.0";"219.24";"9";"26";"-1.04";"106.86";"4";"4";"0";"6";"N";"0.46";"4.35";"None";"-1.36";"-4.28";"0";"MOL";"0";"15";"6";"4";"0";"219.1107";"0.50";"ACID";"C9H17NO5";"CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O";"GHOKWGTUZJEAQD-ZETCQYMHSA-N"
"CHEMBL1202";"CIPROFLOXACIN HYDROCHLORIDE";"BAY O 9867|BAY O 9867 MONOHYDRATE|BAY-O-9867|BAY-O-9867 MONOHYDRATE|CETRAXAL|CIFLOX|CIPROBAY|CIPROFLOXACIN (AS HYDROCHLORIDE)|CIPROFLOXACIN HCL|CIPROFLOXACIN HYDROCHLORIDE|CIPROFLOXACIN HYDROCHLORIDE HYDRATE|CIPROFLOXACIN HYDROCHLORIDE MONOHYDRATE|CIPROFLOXACINI HYDROCHLORIDUM|CIPROXAN|CIPROXIN|Ciloxan|Cipro|FLOCIPRIN|PROQUIN XR|Proquin";"Small molecule";"4.0";"367.81";"30";"163";"1.58";"74.57";"5";"2";"0";"3";"N";"0.89";"5.56";"8.68";"-0.85";"-0.85";"2";"MOL";"0";"24";"6";"2";"0";"331.1332";"-0.72";"ZWITTERION";"C17H19ClFN3O3";"Cl.O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O";"DIOIOSKKIYDRIQ-UHFFFAOYSA-N"
"CHEMBL4297946";"ENDOSTATIN, N-TERMINAL-MGGSHHHHH";"ENDOSTAR|ENDOSTATIN, N-TERMINAL-MGGSHHHHH|N-TERMINAL-MGGSHHHHH-ENDOSTATIN";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201619";"APROTININ";"APROTININ|APROTININ (BOVINE)|APROTININ (SYNTHETIC)|APROTININ BIOSYNTHETIC|APROTININ BOVINE|APROTININ CONCENTRATED SOLUTION|BAYER A 128|BAYER-A-128|BAYERA-128|BOVINE APROTININ|FIBRINOLYSIS INHIBITOR|RIKER 52G|RIKER-52G|RP 9921|RP-9921|Trasylol";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"SEQ";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4298111";"APILIMOD MESYLATE";"APILIMOD BIS-MESYLATE|APILIMOD DIMESYLATE|APILIMOD MESILATE|APILIMOD MESYLATE|STA 5326 MESILATE|STA 5326 MESYLATE|STA-5326 MESILATE|STA-5326 MESYLATE";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095040";"SUNOBINOP";"IMB-115|IMB115|RSC-117957|RSC117957|SUNOBINOP|V-117957|V117957";"Small molecule";"2.0";"435.57";"";"";"4.62";"75.43";"5";"1";"0";"3";"N";"0.76";"2.80";"10.35";"1.67";"1.67";"2";"MOL";"0";"32";"6";"1";"0";"435.2522";"-0.23";"ZWITTERION";"C26H33N3O3";"O=C(O)c1nc2ccccc2n([C@@H]2C[C@H]3CCC[C@@H](C2)N3C2C[C@H]3CCC[C@@H](C2)C3)c1=O";"COTYYZPYDJKKIS-UNSFGCNMSA-N"
"CHEMBL5095224";"ELIAPIXANT";"BAY 1817080|BAY-1817080|BAY1817080|ELIAPIXANT";"Small molecule";"2.0";"478.50";"1";"1";"4.59";"86.23";"7";"1";"0";"6";"N";"0.56";"None";"3.11";"3.72";"3.72";"3";"MOL";"0";"33";"7";"1";"0";"478.1286";"-1.15";"NEUTRAL";"C22H21F3N4O3S";"Cc1cnc(-c2cc(O[C@@H]3CCOC3)cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)c2)s1";"GTQPEQGDLVSFJO-CXAGYDPISA-N"
"CHEMBL5095317";"SAR-445088";"BIVV-020|BIVV020|SAR-445088|TNT-020|TNT020";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095324";"CM-310";"CM-310|CM310";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4802201";"DAVAMOTECAN PEGADEXAMER";"CRLX 101|CRLX-101 DRUG SUBSTANCE|CRLX101|DAVAMOTECAN PEGADEXAMER|IT101";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1742461";"LAFUTIDINE";"LAFUTIDINE";"Small molecule";"3.0";"431.56";"3";"10";"2.66";"90.66";"6";"1";"0";"11";"N";"0.43";"8.87";"7.94";"0.86";"0.51";"2";"MOL";"0";"30";"7";"1";"0";"431.1879";"-1.11";"NEUTRAL";"C22H29N3O4S";"O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1";"KMZQAVXSMUKBPD-DJWKRKHSSA-N"
"CHEMBL1692";"IMIPRAMINE HYDROCHLORIDE";"G-22355|IMIDOBENZYLE|IMIPRAMINE HCL|IMIPRAMINE HYDROCHLORIDE|IMIPRAMINE HYDROCHLORIDE RS|IMIPRAMINI HYDROCHLORIDUM|IMIZINE|Imipramine Hydrochloride|JANIMINE|NSC-114900|PRAMINE|PRAMINIL|PRESAMINE|PRYLEUGAN|SARIMP|Tofranil";"Small molecule";"4.0";"316.88";"76";"206";"3.88";"6.48";"2";"0";"0";"4";"N";"0.84";"None";"9.20";"4.28";"2.48";"2";"MOL";"0";"21";"2";"0";"0";"280.1939";"-0.77";"BASE";"C19H25ClN2";"CN(C)CCCN1c2ccccc2CCc2ccccc21.Cl";"XZZXIYZZBJDEEP-UHFFFAOYSA-N"
"CHEMBL149082";"TRAMIPROSATE";"3-AMINOPROPANE SULFONIC ACID|ACAMPROSATE RELATED COMPOUND A|HOMOTAURINE|NC-758|NSC-77071|TRAMIPROSATE";"Small molecule";"3.0";"139.18";"19";"41";"-0.78";"80.39";"3";"2";"0";"3";"N";"0.50";"-0.99";"10.19";"-2.55";"-2.56";"0";"MOL";"0";"8";"4";"3";"0";"139.0303";"0.47";"ZWITTERION";"C3H9NO3S";"NCCCS(=O)(=O)O";"SNKZJIOFVMKAOJ-UHFFFAOYSA-N"
"CHEMBL587723";"AEE-788";"AEE 788|AEE-788|AEE788|GNF-PF-5343|NVP-AEE-788|NVP-AEE788";"Small molecule";"2.0";"440.60";"306";"333";"4.94";"60.08";"5";"2";"0";"7";"N";"0.43";"12.37";"8.24";"4.44";"3.49";"4";"MOL";"0";"33";"6";"2";"0";"440.2688";"-1.19";"NEUTRAL";"C27H32N6";"CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1";"OONFNUWBHFSNBT-HXUWFJFHSA-N"
"CHEMBL416956";"MEFLOQUINE";"GNF-Pf-5544|Lariam|MEFLOQUINE|Mefaquin|Mefloquine|NSC-758233|RO 21-5998|RO-215998|WR 142,490";"Small molecule";"4.0";"378.32";"72";"719";"4.45";"45.15";"3";"2";"0";"2";"N";"0.76";"13.79";"9.46";"4.11";"2.07";"2";"MOL";"0";"26";"3";"2";"0";"378.1167";"0.03";"BASE";"C17H16F6N2O";"OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1";"XEEQGYMUWCZPDN-UHFFFAOYSA-N"
"CHEMBL1134";"DECAMETHONIUM BROMIDE";"DECAMETHONIUM BROMIDE|DECAMETHONIUM DIIODIDE|DECAMETHONIUM IODIDE|Decamethonium Bromide|NSC-23004|Syncurine";"Small molecule";"4.0";"418.30";"25";"60";"3.52";"0.00";"0";"0";"0";"11";"N";"0.39";"None";"None";"-4.87";"-4.87";"0";"MOL";"0";"18";"2";"0";"0";"258.3024";"0.44";"None";"C16H38Br2N2";"C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C.[Br-].[Br-]";"HLXQFVXURMXRPU-UHFFFAOYSA-L"
"CHEMBL459324";"DIACETYLMORPHINE";"DIACETYLMORPHINE|IDS-NH-001|IDS-NH-001(SECT.3)|J6.494G";"Small molecule";"4.0";"369.42";"2";"8";"1.99";"65.07";"6";"0";"0";"2";"N";"0.45";"None";"9.10";"1.55";"-0.15";"1";"MOL";"0";"27";"6";"0";"0";"369.1576";"2.11";"BASE";"C21H23NO5";"CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341";"GVGLGOZIDCSQPN-PVHGPHFFSA-N"
"CHEMBL1200330";"PILOCARPINE HYDROCHLORIDE";"ISOPTO CARPINE|OCUSERT|PILOC HCL|PILOCARPINE HCL|PILOCARPINE HYDROCHLORIDE|PILOCARPINE MONOHYDROCHLORIDE|PILOCARPINI HYDROCHLORIDUM|PILOCARPINUM MURIATICUM|PILOGEL|PILOPINE HS|Pilopine|SALAGEN|SNO PILO|Salagen|VISTACARPIN N|VUITY";"Small molecule";"4.0";"244.72";"81";"90";"1.16";"44.12";"4";"0";"0";"3";"N";"0.70";"None";"6.37";"0.95";"0.92";"1";"MOL";"0";"15";"4";"0";"0";"208.1212";"1.25";"NEUTRAL";"C11H17ClN2O2";"CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C.Cl";"RNAICSBVACLLGM-GNAZCLTHSA-N"
"CHEMBL231884";"DIOSMIN";"BAROSMIN|BUCHU RESIN|DAFLON|DIOSMETIN 7-RUTINOSIDE|DIOSMIN|DIOSVEN|DIOVEN|DIOVENOR|FLEBAVEN|FLEBAVENA|FLEBOSMIL|FLEBOSTEN|HEMERVEN|HESPERIDIN|INSUVEN|LITOSMIL|NSC-758417|TOVENE|VARINON|VEN-DETREX|VENOSMINE";"Small molecule";"4.0";"608.55";"40";"107";"-1.09";"238.20";"15";"8";"3";"7";"N";"0.16";"7.31";"None";"-0.44";"-0.79";"3";"MOL";"0";"43";"15";"8";"3";"608.1741";"1.78";"NEUTRAL";"C28H32O15";"COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O";"GZSOSUNBTXMUFQ-YFAPSIMESA-N"
"CHEMBL3237547";"CEDAZURIDINE";"ASTX-727 COMPONENT CEDAZURIDINE|ASTX727 COMPONENT CEDAZURIDINE|CEDAZURIDINE|E-7727|E7727";"Small molecule";"4.0";"268.22";"1";"1";"-1.57";"102.26";"5";"4";"0";"2";"N";"0.48";"11.00";"None";"-1.41";"-1.41";"0";"MOL";"0";"18";"7";"4";"0";"268.0871";"1.22";"NEUTRAL";"C9H14F2N2O5";"O=C1N[C@H](O)CCN1[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F";"VUDZSIYXZUYWSC-DBRKOABJSA-N"
"CHEMBL569";"PROCAINE";"NSC-169497|Novocain|PROCAINE|Procaine";"Small molecule";"4.0";"236.31";"149";"747";"1.77";"55.56";"4";"1";"0";"6";"N";"0.60";"None";"8.96";"1.88";"0.31";"1";"MOL";"0";"17";"4";"2";"0";"236.1525";"-0.84";"BASE";"C13H20N2O2";"CCN(CC)CCOC(=O)c1ccc(N)cc1";"MFDFERRIHVXMIY-UHFFFAOYSA-N"
"CHEMBL1062";"HYDROXYPROGESTERONE";"17.ALPHA.-HYDROXYPROGESTERONE|HYDROXYPROGESTERONE|Hydroxyprogesterone|NSC-15468|U-3096";"Small molecule";"2.0";"330.47";"145";"371";"3.84";"54.37";"3";"1";"0";"1";"N";"0.79";"12.70";"None";"3.40";"3.40";"0";"MOL";"0";"24";"3";"1";"0";"330.2195";"1.99";"NEUTRAL";"C21H30O3";"CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C";"DBPWSSGDRRHUNT-CEGNMAFCSA-N"
"CHEMBL1664";"FOSAMPRENAVIR";"FOSAMPRENAVIR|Fosamprenavir|GW-433908|GW433908|GW433908A";"Small molecule";"4.0";"585.62";"7";"32";"2.52";"177.72";"8";"4";"1";"13";"N";"0.20";"1.22";"2.45";"1.92";"-1.20";"2";"MOL";"0";"39";"12";"5";"2";"585.1910";"-0.25";"ACID";"C25H36N3O9PS";"CC(C)CN(C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1";"MLBVMOWEQCZNCC-OEMFJLHTSA-N"
"CHEMBL1201389";"LOTEPREDNOL";"LOTEPREDNOL";"Small molecule";"3.0";"346.42";"1";"1";"2.08";"94.83";"4";"3";"0";"1";"N";"0.68";"4.07";"None";"1.76";"-1.35";"0";"MOL";"0";"25";"5";"3";"0";"346.1780";"2.56";"ACID";"C20H26O5";"C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)O";"MCKJPJYRCPANCC-XLXYOEISSA-N"
"CHEMBL2107313";"BECATECARIN";"BECATECARIN|BMS-181176|BMY-27557|DEAE-REBECCAMYCIN|NSC-655649|XL-119|XL119 ";"Small molecule";"3.0";"669.56";"";"";"4.30";"140.49";"9";"4";"1";"8";"N";"0.18";"11.86";"9.07";"3.55";"1.88";"5";"MOL";"0";"46";"11";"4";"2";"668.1805";"0.25";"BASE";"C33H34Cl2N4O7";"CCN(CC)CCN1C(=O)c2c(c3c4cccc(Cl)c4n([C@@H]4O[C@H](CO)[C@@H](OC)[C@H](O)[C@H]4O)c3c3[nH]c4c(Cl)cccc4c23)C1=O";"JSKFWUPVIZYJMR-UDOAKELVSA-N"
"CHEMBL937";"DIETHYLCARBAMAZINE CITRATE";"BANOCIDE|DIETHYLCARBAMAZINE CITRATE|Decacide|Diethylcarbamazine Citrate|Difil|Dirocide|ETHYLAMINOAZINE CITRATE|Filarabits|Hetrazan|LOXURAN|NSC-80513|Nemacide";"Small molecule";"4.0";"391.42";"34";"98";"0.70";"26.79";"2";"0";"0";"2";"Y";"0.65";"None";"6.90";"0.09";"-0.03";"0";"MOL";"0";"14";"4";"0";"0";"199.1685";"-1.64";"NEUTRAL";"C16H29N3O8";"CCN(CC)C(=O)N1CCN(C)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O";"PGNKBEARDDELNB-UHFFFAOYSA-N"
"CHEMBL135";"ESTRADIOL";"17-.BETA.-OESTRADIOL|17-BETA-OESTRADIOL|17.BETA.-ESTRADIOL|17BETA-ESTRADIOL|ADGYN ESTRO|AGOFOLLIN|Alfatradiol|Alora|Aquagen|BEDOL|Climara|Climara Pro|DERMESTRIL 100|DERMESTRIL 25|DERMESTRIL 50|DERMESTRIL SEPTEM 25|DERMESTRIL SEPTEM 50|DERMESTRIL SEPTEM 75|DESTRADIOL|DIHYDROTHEELIN|DIHYDROXYESTRIN|DIVIGEL|Depo-Estradiol|E-Cypionate|ELESTRIN|ELLESTE SOLO|ELLESTE SOLO MX 40|ELLESTE SOLO MX 80|ESCLIM|ESTRADERM MX 100|ESTRADERM MX 25|ESTRADERM MX 50|ESTRADERM MX 75|ESTRADERM TTS 100|ESTRADERM TTS 25|ESTRADERM TTS 50|ESTRADIOL|ESTRADIOL 17-BETA|ESTRADIOL ANHYDROUS|ESTRADIOL HEMIHYDRATE|ESTRADIOL VALERATE METABOLITE E2|ESTRASORB|EVAMIST|EVOREL 100|EVOREL 25|EVOREL 50|EVOREL 75|Elestrim|Estrace|Estraderm|Estradiol|Estradiol hemihydrate|Estrasorb|Estring|Estrogel|FEMATRIX 40|FEMATRIX 80|FEMSEVEN 100|FEMSEVEN 50|FEMSEVEN 75|Fempatch|GYNERGON|GYNODIOL|GYNOESTRYL|Gvnodiol|Gynogen|IMVEXXY|Innofem|MENOREST 37.5|MENOREST 50|MENOREST 75|MENORING 50|MINIVELLE|Menostar|NSC-20293|NSC-9895|OESTRADIOL|Oestradiol|PROGYNOVA TS|SANDRENA|VIVELLE-DOT|Vagifem|Vagifem 18|Vagifem 8|Vivelle|WC-3011|WC3011|ZUMENON";"Small molecule";"4.0";"272.39";"304";"3354";"3.61";"40.46";"2";"2";"0";"0";"N";"0.76";"10.33";"None";"3.75";"3.74";"1";"MOL";"0";"20";"2";"2";"0";"272.1776";"2.24";"NEUTRAL";"C18H24O2";"C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O";"VOXZDWNPVJITMN-ZBRFXRBCSA-N"
"CHEMBL1272";"REPAGLINIDE";"A10BX02|AG-EE 623 ZW|AG-EE-623-ZW|AG-EE-623ZW|AGEE-623ZW|ENYGLID|NOVONORM|NSC-759893|Prandin|REPAGLINIDE";"Small molecule";"4.0";"452.60";"52";"332";"5.22";"78.87";"4";"2";"1";"10";"N";"0.52";"3.68";"4.82";"3.95";"1.95";"2";"MOL";"0";"33";"6";"2";"1";"452.2675";"-0.79";"ACID";"C27H36N2O4";"CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O";"FAEKWTJYAYMJKF-QHCPKHFHSA-N"
"CHEMBL1200332";"PROTRIPTYLINE HYDROCHLORIDE";"CONCORDIN-10|CONCORDIN-5|MK-240|NSC-169912|PROTRIPTYLINE HCL|PROTRIPTYLINE HYDROCHLORIDE|Vivactil";"Small molecule";"4.0";"299.85";"19";"73";"4.30";"12.03";"1";"1";"0";"4";"N";"0.81";"None";"10.54";"4.50";"1.61";"2";"MOL";"0";"20";"1";"1";"0";"263.1674";"0.44";"BASE";"C19H22ClN";"CNCCCC1c2ccccc2C=Cc2ccccc21.Cl";"OGQDIIKRQRZXJH-UHFFFAOYSA-N"
"CHEMBL1090771";"AVAGACESTAT";"AVAGACESTAT|BMS 708163|BMS-708163|BMS-708163-01|BMS-70816301";"Small molecule";"2.0";"520.89";"506";"569";"3.92";"119.39";"6";"1";"1";"9";"N";"0.43";"None";"None";"3.96";"3.96";"3";"MOL";"0";"34";"8";"2";"1";"520.0595";"-1.62";"NEUTRAL";"C20H17ClF4N4O4S";"NC(=O)[C@@H](CCC(F)(F)F)N(Cc1ccc(-c2ncon2)cc1F)S(=O)(=O)c1ccc(Cl)cc1";"XEAOPVUAMONVLA-QGZVFWFLSA-N"
"CHEMBL509924";"DIFLUCORTOLONE";"BAY-866146|BAY866146|DIFLUCORTOLONE|DIFLUCORTOLONE 21-VALERATE|DIFLUCORTOLONE VALERATE|NERISONE|NERISONE FTE|TEMETEX";"Small molecule";"4.0";"394.46";"18";"18";"2.73";"74.60";"4";"2";"0";"2";"N";"0.76";"13.42";"None";"2.01";"2.01";"0";"MOL";"0";"28";"4";"2";"0";"394.1956";"1.97";"NEUTRAL";"C22H28F2O4";"C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO";"OGPWIDANBSLJPC-RFPWEZLHSA-N"
"CHEMBL1200903";"SECOBARBITAL SODIUM";"(RS)-SECOBARBITAL SODIUM|BARBOSEC|EVRONAL SODIUM|IMMENOCTAL|NSC-10818|PRAMIL|QUINALBARBITONE SODIUM|SEBAR|SECOBARBITAL SODIUM|SECONESIN|SYNATE|Seconal Sodium|TUINAL";"Small molecule";"4.0";"260.27";"";"";"1.35";"75.27";"3";"2";"0";"5";"N";"0.56";"7.48";"None";"2.03";"1.77";"0";"MOL";"0";"17";"5";"2";"0";"238.1317";"0.55";"NEUTRAL";"C12H17N2NaO3";"C=CCC1(C(C)CCC)C(=O)[N-]C(=O)NC1=O.[Na+]";"AXXJTNXVUHVOJW-UHFFFAOYSA-M"
"CHEMBL1256818";"DEXTROMETHORPHAN HYDROBROMIDE";"BEECHAM COUGHCAPS|BRONTYL|Benylin DM|CONTAC COUGHCAPS|DELSYM|DEXTROMETHORPHAN HYDROBROMIDE|Dextromethorphan Hydrobromide Monohydrate|Dextromethorphan Hydrobromide OROS Tablets|Drixoral Cough|FRANOLYN DRY|FRANOLYN SED|NSC-756723|PediaCare 1|Romilar|TUSSABRON|TUXIUM";"Small molecule";"4.0";"370.33";"25";"35";"3.38";"12.47";"2";"0";"0";"1";"N";"0.78";"None";"9.85";"3.49";"1.08";"1";"MOL";"0";"20";"2";"0";"0";"271.1936";"1.15";"BASE";"C18H28BrNO2";"Br.COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3.O";"STTADZBLEUMJRG-IKNOHUQMSA-N"
"CHEMBL2142890";"ACEGLUMATE";"";"Small molecule";"4.0";"189.17";"2";"4";"-0.56";"103.70";"3";"3";"0";"5";"N";"0.54";"3.43";"None";"-1.11";"-7.51";"0";"MOL";"0";"13";"6";"3";"0";"189.0637";"0.49";"ACID";"C7H11NO5";"CC(=O)NC(CCC(=O)O)C(=O)O";"RFMMMVDNIPUKGG-UHFFFAOYSA-N"
"CHEMBL1697751";"ISAXONINE PHOSPHATE";"ISAXONINE PHOSPHATE|NERFACTOR";"Small molecule";"4.0";"235.18";"1";"3";"1.30";"37.81";"3";"1";"0";"2";"Y";"0.67";"None";"3.40";"0.97";"0.97";"1";"MOL";"0";"10";"3";"1";"0";"137.0953";"-1.39";"NEUTRAL";"C7H14N3O4P";"CC(C)Nc1ncccn1.O=P(O)(O)O";"CXEBHWXMQKIKPJ-UHFFFAOYSA-N"
"CHEMBL2110727";"CENICRIVIROC";"CENICRIVIROC|Cenicriviroc|TAK-652|TBR-652";"Small molecule";"3.0";"696.96";"11";"17";"8.74";"91.68";"7";"1";"2";"17";"N";"0.09";"13.83";"6.39";"7.57";"7.54";"4";"MOL";"0";"50";"8";"1";"2";"696.3709";"-0.84";"NEUTRAL";"C41H52N4O4S";"CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@+]([O-])Cc4cncn4CCC)cc2)CCCN3CC(C)C)cc1";"PNDKCRDVVKJPKG-WHERJAGFSA-N"
"CHEMBL303960";"RIVENPROST";"(-)-ONO-4819|ONO-4819|RIVENPROST|Rivenprost";"Small molecule";"2.0";"450.60";"5";"8";"2.94";"93.06";"7";"2";"0";"13";"N";"0.27";"None";"None";"2.61";"2.61";"1";"MOL";"0";"31";"6";"2";"0";"450.2076";"0.74";"NEUTRAL";"C24H34O6S";"COCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCSCCCC(=O)OC)c1";"FBQUXLIJKPWCAO-AZIFJQEOSA-N"
"CHEMBL1237104";"PROPOXYPHENE HYDROCHLORIDE";"ALGAPHAN|DEPRANCOL|DEXTRO PROPOXYPHENE HYDROCHLORIDE|DEXTROPROPOXIPHENE CHLORIDE|DEXTROPROPOXYPHENE|DEXTROPROPOXYPHENE HYDROCHLORIDE|DOLENE|DOLOXENE|Darvon|FEMADOL|HARMAR|KESSO-GESIC|PROPHENE 65|PROPOXYPHENE HCL|PROPOXYPHENE HYDROCHLORIDE|PROPOXYPHENE HYDROCHLORIDE 65|PROPOXYPHENE HYDROCHLORIDE CII|PROXAGESIC";"Small molecule";"4.0";"375.94";"2";"3";"4.28";"29.54";"3";"0";"0";"8";"N";"0.67";"None";"9.52";"4.90";"2.80";"2";"MOL";"0";"25";"3";"0";"0";"339.2198";"-0.24";"BASE";"C22H30ClNO2";"CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C.Cl";"QMQBBUPJKANITL-MYXGOWFTSA-N"
"CHEMBL1201271";"BUCLIZINE";"BUCLIZINE|Buclizine";"Small molecule";"4.0";"433.04";"4";"12";"6.54";"6.48";"2";"0";"1";"5";"N";"0.45";"None";"7.60";"7.42";"7.01";"3";"MOL";"0";"31";"2";"0";"1";"432.2332";"-1.32";"NEUTRAL";"C28H33ClN2";"CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1";"MOYGZHXDRJNJEP-UHFFFAOYSA-N"
"CHEMBL4094440";"BMS-919373";"BMS-919373";"Small molecule";"2.0";"468.54";"16";"70";"4.01";"123.75";"7";"2";"0";"6";"N";"0.39";"9.29";"4.63";"3.71";"3.71";"5";"MOL";"0";"34";"8";"3";"0";"468.1368";"-1.52";"NEUTRAL";"C25H20N6O2S";"NS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1";"XGKULQQVQWCASY-UHFFFAOYSA-N"
"CHEMBL1190";"DECAMETHONIUM";"DECAMETHONIUM CATION|DECAMETHONIUM ION|Decamethonium|Syncurine";"Small molecule";"4.0";"258.49";"24";"39";"3.52";"0.00";"0";"0";"0";"11";"N";"0.39";"None";"None";"-4.87";"-4.87";"0";"MOL";"0";"18";"2";"0";"0";"258.3024";"0.44";"None";"C16H38N2+2";"C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C";"MTCUAOILFDZKCO-UHFFFAOYSA-N"
"CHEMBL2103876";"MAPRACORAT";"BOL-303242-X|BOL-303242X|MAPRACORAT|Mapracorat|ZK 245186|ZK-245186";"Small molecule";"3.0";"462.49";"1";"2";"5.69";"54.38";"4";"2";"1";"6";"N";"0.46";"10.86";"5.81";"5.05";"5.04";"3";"MOL";"0";"33";"4";"2";"1";"462.1930";"-0.83";"NEUTRAL";"C25H26F4N2O2";"Cc1ccc2c(NC[C@](O)(CC(C)(C)c3cc(F)cc4c3OCC4)C(F)(F)F)cccc2n1";"VJGFOYBQOIPQFY-XMMPIXPASA-N"
"CHEMBL515564";"TENOFOVIR EXALIDEX";"CMX-157|CMX157|HDP-TENOFOVIR|Hexadecyloxypropyl Tenofovir|TENOFOVIR EXALIDEX";"Small molecule";"2.0";"569.73";"13";"212";"6.86";"134.61";"9";"2";"2";"25";"N";"0.10";"1.40";"3.75";"3.40";"3.38";"2";"MOL";"0";"39";"10";"3";"2";"569.3706";"-0.04";"ACID";"C28H52N5O5P";"CCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](C)Cn1cnc2c(N)ncnc21";"SCTJKHUUZLXJIP-RUZDIDTESA-N"
"CHEMBL3545154";"POZIOTINIB";"HM 781-36|HM 781-36B|HM-781-36|HM-781-36B|HM781-36B|NOV-1201|NOV-120101|POZIOTINIB|Poziotinib";"Small molecule";"3.0";"491.35";"281";"341";"5.38";"76.58";"6";"1";"1";"6";"N";"0.37";"13.99";"4.49";"4.50";"4.50";"3";"MOL";"0";"33";"7";"1";"1";"490.0975";"-0.82";"NEUTRAL";"C23H21Cl2FN4O3";"C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)CC1";"LPFWVDIFUFFKJU-UHFFFAOYSA-N"
"CHEMBL2303621";"DACLATASVIR DIHYDROCHLORIDE";"BMS 790052-05|BMS-790052-05|DACLATASVIR DIHYDROCHLORIDE|DACLATASVIR HYDROCHLORIDE|DAKLINZA";"Small molecule";"4.0";"811.81";"";"";"6.22";"174.64";"8";"4";"2";"11";"N";"0.14";"11.15";"6.09";"4.18";"4.16";"4";"MOL";"0";"54";"14";"4";"3";"738.3853";"-0.41";"NEUTRAL";"C40H52Cl2N8O6";"COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.Cl.Cl";"BVZLLUDATICXCI-JMSCDMLISA-N"
"CHEMBL1286";"LEVETIRACETAM";"AGB-101|DESITREND|ELEPSIA|ELEPSIA XR|KEPPRA XR|Keppra|LEVETIRACETAM|LEVETIRACETAM ACCORD|LEVETIRACETAM ACTAVIS|LEVETIRACETAM HOSPIRA|LEVETIRACETAM IN SODIUM CHLORIDE|LEVETIRACETAM SUN|LEVETIRACETAM TEVA|LEVETIRACETAME|MATEVER|N03AX14|NSC-760119|SPRITAM|UCB 22059|UCB L059|UCB-22059|UCB-L059";"Small molecule";"4.0";"170.21";"30";"130";"-0.13";"63.40";"2";"1";"0";"3";"N";"0.64";"None";"None";"-0.59";"-0.59";"0";"MOL";"0";"12";"4";"2";"0";"170.1055";"-0.76";"NEUTRAL";"C8H14N2O2";"CC[C@@H](C(N)=O)N1CCCC1=O";"HPHUVLMMVZITSG-LURJTMIESA-N"
"CHEMBL3969876";"IMARIKIREN HYDROCHLORIDE";"IMARIKIREN HYDROCHLORIDE|TAK-272";"Small molecule";"2.0";"536.12";"5";"16";"2.40";"88.93";"7";"1";"0";"10";"N";"0.51";"None";"8.85";"1.84";"0.38";"2";"MOL";"0";"36";"9";"1";"0";"499.3159";"-1.42";"BASE";"C27H42ClN5O4";"COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nc2ccccc21.Cl";"PUXOYQIZZIWCHH-NSLUPJTDSA-N"
"CHEMBL64130";"NAPABUCASIN";"2-ACETYLFURO-1,4-NAPHTHOQUINONE|2-Acetylfuranonaphthoquinone|BBI-608|BBI608|NAPABUCASIN";"Small molecule";"3.0";"240.21";"53";"212";"2.26";"64.35";"4";"0";"0";"1";"N";"0.61";"13.98";"None";"1.46";"1.46";"2";"MOL";"0";"18";"4";"0";"0";"240.0423";"0.96";"NEUTRAL";"C14H8O4";"CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O";"DPHUWDIXHNQOSY-UHFFFAOYSA-N"
"CHEMBL1161681";"NITROUS ACID";"NITROUS ACID|Nitrite (No2-)";"Small molecule";"4.0";"47.01";"13";"33";"0.14";"49.66";"2";"1";"0";"0";"Y";"0.31";"None";"None";"0.17";"0.17";"0";"MOL";"0";"3";"3";"1";"0";"47.0007";"0.14";"NEUTRAL";"HNO2";"O=NO";"IOVCWXUNBOPUCH-UHFFFAOYSA-N"
"CHEMBL2105687";"DEXPRAMIPEXOLE DIHYDROCHLORIDE";"DEXPRAMIPEXOLE DIHYDROCHLORIDE|DEXPRAMIPEXOLE DIHYDROCHLORIDE MONOHYDRATE|KNS-760704|KNS-760704 ANHYDROUS|PRAMIPEXOLE RELATED COMPOUND D|SND 919CL2X|SND-919CL2X|SND-919CL2X MONOHYDRATE";"Small molecule";"2.0";"302.27";"";"";"1.58";"50.94";"4";"2";"0";"3";"N";"0.80";"None";"10.31";"1.76";"-0.98";"1";"MOL";"0";"14";"3";"3";"0";"211.1143";"-1.42";"BASE";"C10H21Cl2N3OS";"CCCN[C@@H]1CCc2nc(N)sc2C1.Cl.Cl.O";"APVQOOKHDZVJEX-LSBIWMFESA-N"
"CHEMBL1201242";"INDECAINIDE";"INDECAINIDE|Indecainide";"Small molecule";"4.0";"308.43";"2";"8";"3.22";"55.12";"2";"2";"0";"6";"N";"0.81";"None";"10.40";"3.26";"0.46";"2";"MOL";"0";"23";"3";"3";"0";"308.1889";"-0.05";"BASE";"C20H24N2O";"CC(C)NCCCC1(C(N)=O)c2ccccc2-c2ccccc21";"UCEWGESNIULAGX-UHFFFAOYSA-N"
"CHEMBL502835";"NINTEDANIB";"BIBF 1120|BIBF-1120|BIBF1120|INTEDANIB|NINTEDANIB|Nintedanib|OFEV|Vargatef";"Small molecule";"4.0";"539.64";"500";"1028";"3.62";"94.22";"7";"2";"1";"7";"N";"0.35";"10.86";"7.23";"2.79";"2.57";"3";"MOL";"0";"40";"9";"2";"1";"539.2533";"-1.13";"NEUTRAL";"C31H33N5O4";"COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1";"XZXHXSATPCNXJR-ZIADKAODSA-N"
"CHEMBL2338675";"FOSDENOPTERIN";"ALXN-1101 ANHYDROUS FREE BASE|ALXN1101|C(PMP)|CYCLIC PYRANOPTERIN MONOPHOSPHATE|FOSDENOPTERIN|PRECURSOR Z";"Small molecule";"4.0";"363.22";"2";"3";"-2.52";"201.28";"11";"7";"2";"0";"N";"0.19";"1.80";"5.03";"-2.93";"-5.00";"1";"MOL";"0";"24";"13";"8";"2";"363.0580";"1.09";"ACID";"C10H14N5O8P";"Nc1nc(=O)c2c([nH]1)N[C@@H]1O[C@@H]3COP(=O)(O)O[C@@H]3C(O)(O)[C@@H]1N2";"CZAKJJUNKNPTTO-AJFJRRQVSA-N"
"CHEMBL4297183";"BALOVAPTAN";"BALOVAPTAN|RG-7314|RG7314|RO-5285119|RO5285119";"Small molecule";"3.0";"409.92";"8";"46";"4.37";"56.07";"6";"0";"0";"3";"N";"0.64";"None";"3.84";"3.71";"3.71";"3";"MOL";"0";"29";"6";"0";"0";"409.1669";"-1.18";"NEUTRAL";"C22H24ClN5O";"CN1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1";"GMPZPHGHNDMRKL-RZDIXWSQSA-N"
"CHEMBL284483";"COFORMYCIN";"COFORMYCIN|NSC-277817";"Small molecule";"2.0";"284.27";"5";"14";"-2.21";"132.36";"9";"5";"0";"2";"N";"0.42";"12.37";"8.30";"-2.92";"-3.81";"1";"MOL";"0";"20";"9";"5";"0";"284.1121";"1.19";"NEUTRAL";"C11H16N4O5";"OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)[C@H](O)[C@@H]1O";"YOOVTUPUBVHMPG-LODYRLCVSA-N"
"CHEMBL1200803";"SOLIFENACIN SUCCINATE";"SOLIFENACIN SUCCINATE|VESICARE LS|Vesicare|YM-67905|YM-905|YM67905|YM905";"Small molecule";"4.0";"480.56";"8";"23";"3.86";"32.78";"3";"0";"0";"2";"N";"0.81";"None";"8.88";"3.96";"2.47";"2";"MOL";"0";"27";"4";"0";"0";"362.1994";"-0.06";"BASE";"C27H32N2O6";"O=C(O)CCC(=O)O.O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1";"RXZMMZZRUPYENV-VROPFNGYSA-N"
"CHEMBL298470";"TAFENOQUINE";"SB-252263-AAB|TAFENOQUINE|WR 238605";"Small molecule";"4.0";"463.50";"17";"152";"5.91";"78.63";"6";"2";"1";"9";"N";"0.41";"None";"10.20";"4.97";"2.37";"3";"MOL";"0";"33";"6";"3";"1";"463.2083";"-0.63";"BASE";"C24H28F3N3O3";"COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(NC(C)CCCN)c2n1";"LBHLFPGPEGDCJG-UHFFFAOYSA-N"
"CHEMBL3707446";"RIVIPANSEL";"GMI-1070|PF-06460031|RIVIPANSEL";"Small molecule";"3.0";"1447.44";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1446.3561";"None";"None";"C58H74N6O31S3";"C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(=O)c3cc(=O)[nH]c(=O)[nH]3)C[C@@H](C(=O)NCCNC(=O)COCCOCC(=O)Nc3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c34)C[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(=O)O)[C@H]2OC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O";"VXBNTHRZPJLRSS-PTCSXESPSA-N"
"CHEMBL3545403";"BMS-833923";"BMS-833923|BMS-833923 DIMESYLATE MONOHYDRATE|XL-139|XL139";"Small molecule";"2.0";"473.58";"4";"13";"6.32";"78.94";"5";"3";"1";"7";"N";"0.26";"12.48";"9.02";"6.74";"5.12";"5";"MOL";"0";"36";"6";"3";"1";"473.2216";"-1.23";"BASE";"C30H27N5O";"CNCc1ccc(C)c(NC(=O)c2ccc(Nc3nc(-c4ccccc4)c4ccccc4n3)cc2)c1";"KLRRGBHZCJLIEL-UHFFFAOYSA-N"
"CHEMBL3301603";"GILTERITINIB FUMARATE";"ASP-2215 HEMIFUMARATE|ASP2215 hemifumarate|GILTERITINIB FUMARATE|GILTERITINIB HEMIFUMARATE|XOSPATA";"Small molecule";"4.0";"1221.52";"";"";"2.70";"121.11";"10";"3";"1";"9";"N";"0.43";"None";"8.41";"2.79";"1.69";"2";"MOL";"0";"40";"11";"4";"2";"552.3536";"-1.10";"NEUTRAL";"C62H92N16O10";"CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1.CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1.O=C(O)/C=C/C(=O)O";"UJOUWHLYTQFUCU-WXXKFALUSA-N"
"CHEMBL560993";"OC000459";"CHF-6532|OC-000459|OC-459|OC000459|OC459|ODC-9101|TIMAPIPRANT";"Small molecule";"2.0";"348.38";"40";"1013";"4.31";"55.12";"3";"1";"0";"4";"N";"0.60";"4.45";"3.84";"3.64";"1.17";"4";"MOL";"0";"26";"4";"1";"0";"348.1274";"-1.07";"ACID";"C21H17FN2O2";"Cc1c(Cc2ccc3ccccc3n2)c2cc(F)ccc2n1CC(=O)O";"FATGTHLOZSXOBC-UHFFFAOYSA-N"
"CHEMBL2107455";"IGURATIMOD";"CARERAM|IGURATIMOD|KOLBET|T-614";"Small molecule";"3.0";"374.37";"3";"11";"2.53";"114.71";"6";"2";"0";"6";"N";"0.64";"6.84";"None";"0.43";"-0.09";"3";"MOL";"0";"26";"8";"2";"0";"374.0573";"-0.41";"NEUTRAL";"C17H14N2O6S";"CS(=O)(=O)Nc1cc2occ(NC=O)c(=O)c2cc1Oc1ccccc1";"ANMATWQYLIFGOK-UHFFFAOYSA-N"
"CHEMBL238071";"VINDESINE";"COMPOUND 112531|COMPOUND-112531|VINDESINE";"Small molecule";"4.0";"753.94";"124";"413";"2.73";"164.82";"10";"5";"1";"6";"N";"0.19";"11.34";"8.68";"2.79";"0.82";"3";"MOL";"0";"55";"12";"6";"3";"753.4101";"1.43";"BASE";"C43H55N5O7";"CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1";"HHJUWIANJFBDHT-ZVTSDNJWSA-N"
"CHEMBL4594298";"ENCEQUIDAR";"ENCEQUIDAR|HM-30181|HM30181|HM30181AK|PGP INHIBITOR HM30181AK";"Small molecule";"3.0";"688.74";"27";"89";"5.32";"143.07";"12";"1";"3";"11";"N";"0.19";"11.44";"8.46";"5.42";"4.33";"6";"MOL";"0";"51";"13";"1";"3";"688.2645";"-0.94";"NEUTRAL";"C38H36N6O7";"COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4cc(=O)c5ccccc5o4)n3)cc1)CC2";"AHJUHHDDCJQACA-UHFFFAOYSA-N"
"CHEMBL2105715";"BAVISANT DIHYDROCHLORIDE";"BAVISANT DIHYDROCHLORIDE|BAVISANT DIHYDROCHLORIDE MONOHYDRATE|BEN-2001|JNJ-31001074-AAC";"Small molecule";"2.0";"420.38";"2";"4";"1.44";"36.02";"4";"0";"0";"4";"N";"0.84";"None";"7.11";"1.31";"1.11";"1";"MOL";"0";"24";"5";"0";"0";"329.2103";"-1.65";"NEUTRAL";"C19H31Cl2N3O3";"Cl.Cl.O.O=C(c1ccc(CN2CCOCC2)cc1)N1CCN(C2CC2)CC1";"BLFBQJUVAGIUBL-UHFFFAOYSA-N"
"CHEMBL4650285";"TEMUTERKIB";"LY 3214996|LY-3214996|LY3214996|TEMUTERKIB|[14C]-LY3214996";"Small molecule";"2.0";"453.57";"2";"4";"2.71";"88.41";"9";"1";"0";"6";"N";"0.61";"12.12";"5.69";"2.17";"2.17";"3";"MOL";"0";"32";"9";"1";"0";"453.1947";"-1.55";"NEUTRAL";"C22H27N7O2S";"Cn1nccc1Nc1nccc(-c2cc3c(s2)C(C)(C)N(CCN2CCOCC2)C3=O)n1";"JNPRPMBJODOFEC-UHFFFAOYSA-N"
"CHEMBL445";"NORTRIPTYLINE";"ALLEGRON|AVENTYL|DESITRIPTILINA|LUMBECK|MOTIPRESS|MOTIVAL|NCI-169453|NORAMITRIPTYLINE|NORTRILEN|NORTRIPTYLINE|NSC-757234|Nortriptyline|Pamelor|SESAVAL";"Small molecule";"4.0";"263.38";"191";"1070";"3.83";"12.03";"1";"1";"0";"3";"N";"0.83";"None";"10.47";"4.43";"1.58";"2";"MOL";"0";"20";"1";"1";"0";"263.1674";"0.35";"BASE";"C19H21N";"CNCCC=C1c2ccccc2CCc2ccccc21";"PHVGLTMQBUFIQQ-UHFFFAOYSA-N"
"CHEMBL3989703";"TEZAMPANEL";"LY293558|NGX424|TEZAMPANEL|TEZAMPANEL HYDRATE|Tezampanel";"Small molecule";"2.0";"297.36";"";"";"0.61";"103.79";"5";"3";"0";"4";"N";"0.75";"1.61";"8.25";"-1.16";"-1.24";"1";"MOL";"0";"20";"7";"3";"0";"279.1695";"0.52";"ACID";"C13H23N5O3";"O.O=C(O)[C@@H]1C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]2CN1";"LNDYQNTTYXLTNH-RTBBDAMFSA-N"
"CHEMBL3287218";"PF-5190457";"PF-05190457|PF-5190457";"Small molecule";"2.0";"512.68";"37";"996";"4.62";"66.63";"7";"0";"1";"4";"N";"0.40";"None";"8.67";"3.72";"2.42";"4";"MOL";"0";"37";"7";"0";"1";"512.2358";"-1.22";"BASE";"C29H32N6OS";"Cc1cc(-c2ccc3c(c2)CC[C@H]3N2CC3(CCN(C(=O)Cc4cn5cc(C)sc5n4)CC3)C2)ncn1";"ZIUDADZJCKGWKR-AREMUKBSSA-N"
"CHEMBL3674570";"EDICOTINIB";"EDICOTINIB|JNJ-40346527";"Small molecule";"2.0";"461.61";"5";"11";"5.97";"103.69";"5";"2";"1";"4";"N";"0.58";"7.44";"4.20";"5.12";"4.85";"2";"MOL";"0";"34";"7";"2";"1";"461.2791";"0.10";"NEUTRAL";"C27H35N5O2";"CC1(C)CC=C(c2nc(C3CC(C)(C)OC(C)(C)C3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1";"BNVPFDRNGHMRJS-UHFFFAOYSA-N"
"CHEMBL2107703";"FENTICONAZOLE NITRATE";"FENTICONAZOLE MONONITRATE|FENTICONAZOLE NITRATE|GYNOXIN|LOMEXIN|REC 15/1476";"Small molecule";"4.0";"518.42";"2";"4";"7.30";"27.05";"4";"0";"1";"8";"N";"0.28";"None";"6.48";"6.94";"6.90";"4";"MOL";"0";"30";"3";"0";"1";"454.0673";"-1.04";"NEUTRAL";"C24H21Cl2N3O4S";"Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1.O=[N+]([O-])O";"FJNRUWDGCVDXLU-UHFFFAOYSA-N"
"CHEMBL254857";"FIPEXIDE";"FIPEXIDE|NSC-758407";"Small molecule";"4.0";"388.85";"22";"56";"2.79";"51.24";"5";"0";"0";"5";"N";"0.79";"None";"6.09";"2.73";"2.71";"2";"MOL";"0";"27";"6";"0";"0";"388.1190";"-1.40";"NEUTRAL";"C20H21ClN2O4";"O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1";"BFUJHVVEMMWLHC-UHFFFAOYSA-N"
"CHEMBL1200878";"TRIAMCINOLONE HEXACETONIDE";"Aristospan|CL 34433|CL-34433|LEDERSPAN|TATBA|TRIAMCINOLONE HEXACETONIDE";"Small molecule";"4.0";"532.65";"1";"2";"4.41";"99.13";"7";"1";"1";"4";"N";"0.54";"13.61";"None";"4.12";"4.12";"0";"MOL";"0";"38";"7";"1";"1";"532.2836";"1.69";"NEUTRAL";"C30H41FO7";"CC(C)(C)CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C";"TZIZWYVVGLXXFV-FLRHRWPCSA-N"
"CHEMBL1241951";"LETERMOVIR";"AIC 246|AIC-246|AIC246|LETERMOVIR|MK-8228|PREVYMIS";"Small molecule";"4.0";"572.56";"19";"60";"5.71";"77.84";"7";"1";"2";"6";"N";"0.38";"3.75";"7.15";"4.64";"4.22";"3";"MOL";"0";"41";"8";"1";"2";"572.2047";"-0.93";"ACID";"C29H28F4N4O4";"COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1";"FWYSMLBETOMXAG-QHCPKHFHSA-N"
"CHEMBL4297383";"GSK-1521498";"GSK-1521498|GSK1521498";"Small molecule";"2.0";"402.45";"";"";"4.67";"53.60";"3";"2";"0";"5";"N";"0.51";"10.58";"8.11";"5.53";"4.73";"4";"MOL";"0";"30";"4";"2";"0";"402.1656";"-1.13";"NEUTRAL";"C24H20F2N4";"Fc1cc(-c2cccc(-c3nc[nH]n3)c2)cc(F)c1CNC1Cc2ccccc2C1";"WIEDUMBCZQRGSY-UHFFFAOYSA-N"
"CHEMBL76370";"TEGASEROD";"HTF 919|SDZ-HTF-919|TEGASEROD|Zelmac";"Small molecule";"4.0";"301.39";"25";"109";"2.81";"85.29";"3";"4";"0";"7";"N";"0.27";"None";"8.50";"2.95";"1.84";"2";"MOL";"0";"22";"6";"4";"0";"301.1903";"-0.54";"BASE";"C16H23N5O";"CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12";"IKBKZGMPCYNSLU-RGVLZGJSSA-N"
"CHEMBL258405";"ICILLIN";"ICILLIN|Icilin";"Small molecule";"3.0";"311.30";"30";"57";"2.87";"95.71";"4";"2";"0";"3";"N";"0.67";"8.63";"None";"2.17";"2.15";"2";"MOL";"0";"23";"7";"2";"0";"311.0906";"-0.66";"NEUTRAL";"C16H13N3O4";"O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1ccccc1O";"RCEFMOGVOYEGJN-UHFFFAOYSA-N"
"CHEMBL1371200";"CANRENOATE POTASSIUM";"CANRENOATE POTASSIUM|CANRENONE FREE ACID POTASSIUM SALT|KANRENOL|NSC-757789|POTASSIUM CANRENOATE|SC-14266|SOLDACTONE|SPIROCTAN-M";"Small molecule";"4.0";"396.57";"7";"12";"3.89";"74.60";"3";"2";"0";"3";"N";"0.80";"4.48";"None";"2.93";"0.11";"0";"MOL";"0";"26";"4";"2";"0";"358.2144";"2.38";"ACID";"C22H29KO4";"C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCC(=O)[O-].[K+]";"JTZQCHFUGHIPDF-RYVBEKKQSA-M"
"CHEMBL441687";"GLYCYRRHIZIN";".BETA.-GLYCYRRHIZIN|18.BETA.-GLYCYRRHIZIC ACID|E958|GLYCYRON|GLYCYRRHETINIC ACID|GLYCYRRHIZATE|GLYCYRRHIZIC ACID|GLYCYRRHIZIN|GLYCYRRHIZINATE|GLYCYRRHIZINIC ACID|Glycyrrhizic Acid|NSC-167409|NSC-234419|POTENLINI";"Small molecule";"2.0";"822.94";"151";"464";"2.25";"267.04";"13";"8";"3";"7";"N";"0.17";"2.96";"None";"3.13";"-6.57";"0";"MOL";"0";"58";"16";"8";"3";"822.4038";"2.52";"ACID";"C42H62O16";"CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12";"LPLVUJXQOOQHMX-QWBHMCJMSA-N"
"CHEMBL1201204";"CEFPIRAMIDE";"CEFPIRAMIDE|NSC-759869|WY-44,635|WY-44635";"Small molecule";"4.0";"612.65";"16";"58";"0.33";"212.76";"13";"5";"2";"9";"N";"0.16";"3.19";"3.85";"0.15";"-2.91";"3";"MOL";"0";"42";"15";"5";"2";"612.1209";"-0.99";"ACID";"C25H24N8O7S2";"Cc1cc(O)c(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)cn1";"PWAUCHMQEXVFJR-PMAPCBKXSA-N"
"CHEMBL1089";"PHENELZINE";"Nardil|PHENELZINE|Phenelzine";"Small molecule";"4.0";"136.20";"160";"768";"0.69";"38.05";"2";"2";"0";"3";"Y";"0.47";"None";"5.55";"1.20";"1.20";"1";"MOL";"0";"10";"2";"3";"0";"136.1000";"-0.43";"NEUTRAL";"C8H12N2";"NNCCc1ccccc1";"RMUCZJUITONUFY-UHFFFAOYSA-N"
"CHEMBL2057301";"SEPRANOLONE";"ALLOPREGNAN-3.BETA.-OL-20-ONE|EPIALLOPREGNANOLONE|ISOALLOPREGNANOLONE|ISOPREGNANOLONE|NSC-97078|SEPRANOLONE|U-0949|UC-1010|UC1010";"Small molecule";"2.0";"318.50";"6";"7";"4.60";"37.30";"2";"1";"0";"1";"N";"0.77";"None";"None";"3.99";"3.99";"0";"MOL";"0";"23";"2";"1";"0";"318.2559";"2.21";"NEUTRAL";"C21H34O2";"CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C";"AURFZBICLPNKBZ-FZCSVUEKSA-N"
"CHEMBL1584";"PIPERACETAZINE";"NSC-760067|PC-1421|PIPERACETAZINE|Quide";"Small molecule";"4.0";"410.58";"23";"69";"4.98";"43.78";"5";"1";"0";"7";"N";"0.65";"None";"8.21";"3.63";"2.76";"2";"MOL";"0";"29";"4";"1";"0";"410.2028";"-0.85";"NEUTRAL";"C24H30N2O2S";"CC(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2";"BTFMCMVEUCGQDX-UHFFFAOYSA-N"
"CHEMBL820";"BUSULFAN";"BUSILVEX|BUSULFAN|BUSULFANUM|Busulfan|Busulfex|LEUCOSULFAN|MYELOSAN|MYELOSANUM|Myleran|NCI-C01592|NSC-750|SULPHABUTIN";"Small molecule";"4.0";"246.31";"226";"1266";"-0.28";"86.74";"6";"0";"0";"7";"N";"0.45";"None";"None";"-0.76";"-0.76";"0";"MOL";"0";"14";"6";"0";"0";"246.0232";"-0.10";"None";"C6H14O6S2";"CS(=O)(=O)OCCCCOS(C)(=O)=O";"COVZYZSDYWQREU-UHFFFAOYSA-N"
"CHEMBL1201173";"MEDRYSONE";"HYDROXYMESTERONE|MEDRYSONE|NSC-63278|U-8471";"Small molecule";"4.0";"344.50";"21";"35";"3.94";"54.37";"3";"1";"0";"1";"N";"0.78";"None";"None";"3.13";"3.13";"0";"MOL";"0";"25";"3";"1";"0";"344.2351";"2.58";"NEUTRAL";"C22H32O3";"CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C";"GZENKSODFLBBHQ-ILSZZQPISA-N"
"CHEMBL267744";"TICRYNAFEN";"SK&F 62698|Selacryn|TICRYNAFEN|TIENILIC ACID";"Small molecule";"4.0";"331.18";"126";"647";"3.75";"63.60";"4";"1";"0";"5";"N";"0.85";"3.22";"None";"3.87";"0.43";"2";"MOL";"0";"20";"4";"1";"0";"329.9520";"-1.22";"ACID";"C13H8Cl2O4S";"O=C(O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl";"AGHANLSBXUWXTB-UHFFFAOYSA-N"
"CHEMBL56367";"NIMESULIDE";"AULIN|NIMESULIDE|NSC-758412|R 805|R-805";"Small molecule";"4.0";"308.31";"187";"2569";"2.76";"98.54";"5";"1";"0";"5";"N";"0.68";"6.70";"None";"1.79";"1.20";"2";"MOL";"0";"21";"7";"1";"0";"308.0467";"-1.54";"NEUTRAL";"C13H12N2O5S";"CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1";"HYWYRSMBCFDLJT-UHFFFAOYSA-N"
"CHEMBL110";"BENZNIDAZOLE";"BENZNIDAZOLE|BENZNIDAZOLUM|BENZONIDAZOL|NSC-299972|RADANIL|RO 07-1051|RO-07-1051|RO-7-1051|ROCHAGAN";"Small molecule";"4.0";"260.25";"88";"1894";"1.11";"90.06";"5";"1";"0";"5";"N";"0.64";"13.68";"0.20";"1.32";"1.32";"2";"MOL";"0";"19";"7";"1";"0";"260.0909";"-1.42";"NEUTRAL";"C12H12N4O3";"O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1";"CULUWZNBISUWAS-UHFFFAOYSA-N"
"CHEMBL282052";"METHAQUALONE";"CI-705|CN 38703|CN-38703|METHAQUALONE|METHAQUALONEINONE|METOLQUIZOLONE|NSC-111388|NSC-111388-|NSC-126877|NSC-631628|QZ-2|R-148|TR-495";"Small molecule";"4.0";"250.30";"22";"118";"3.00";"34.89";"3";"0";"0";"1";"N";"0.67";"None";"1.18";"3.17";"3.17";"3";"MOL";"0";"19";"3";"0";"0";"250.1106";"-1.25";"NEUTRAL";"C16H14N2O";"Cc1ccccc1-n1c(C)nc2ccccc2c1=O";"JEYCTXHKTXCGPB-UHFFFAOYSA-N"
"CHEMBL1987462";"BAMETHAN";"BAMETHAN|VASOLAT";"Small molecule";"4.0";"209.29";"2";"2";"1.82";"52.49";"3";"3";"0";"6";"N";"0.63";"9.20";"9.96";"1.14";"-0.28";"1";"MOL";"0";"15";"3";"3";"0";"209.1416";"0.08";"BASE";"C12H19NO2";"CCCCNCC(O)c1ccc(O)cc1";"RDUHXGIIUDVSHR-UHFFFAOYSA-N"
"CHEMBL206834";"BAFETINIB";"BAFETINIB|Bafetinib|CNS-9|INNO-406|NS-187";"Small molecule";"2.0";"576.63";"303";"318";"5.39";"99.17";"8";"2";"2";"8";"N";"0.29";"12.66";"9.06";"4.67";"3.00";"4";"MOL";"0";"42";"9";"2";"2";"576.2573";"-1.90";"BASE";"C30H31F3N8O";"Cc1ccc(NC(=O)c2ccc(CN3CC[C@H](N(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1";"ZGBAJMQHJDFTQJ-DEOSSOPVSA-N"
"CHEMBL1484251";"CHLORHEXIDINE HYDROCHLORIDE";"AY-5312|CHLORHEX HCL|CHLORHEXIDINE DIHYDROCHLORIDE|CHLORHEXIDINE HCL|CHLORHEXIDINE HYDROCHLORIDE|DANTROCHE HIBITANE|NSC-756679";"Small molecule";"4.0";"578.38";"22";"40";"4.18";"167.58";"4";"10";"2";"9";"N";"0.14";"None";"10.45";"4.51";"-1.30";"2";"MOL";"0";"34";"10";"10";"2";"504.2032";"-0.36";"BASE";"C22H32Cl4N10";"Cl.Cl.N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1";"WJLVQTJZDCGNJN-UHFFFAOYSA-N"
"CHEMBL431733";"NAMODENOSON";"CF-102|CF102|CHLORO-IB-MECA|CI-IB-MECA|CL-IB-MECA|NAMODENOSON";"Small molecule";"3.0";"544.74";"52";"233";"1.06";"134.42";"9";"4";"1";"5";"N";"0.28";"12.39";"1.96";"1.51";"1.51";"3";"MOL";"0";"30";"10";"4";"1";"544.0123";"-0.35";"NEUTRAL";"C18H18ClIN6O4";"CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O";"IPSYPUKKXMNCNQ-PFHKOEEOSA-N"
"CHEMBL1200455";"IOHEXOL";"Exypaque|IOHEXOL|IOHEXOLUM|NSC-759636|OMNIPAQUE 12|OMNIPAQUE 140|OMNIPAQUE 180|OMNIPAQUE 210|OMNIPAQUE 240|OMNIPAQUE 300|OMNIPAQUE 350|OMNIPAQUE 70|OMNIPAQUE 9|ORALTAG|Omnipaque|WIN 39424|WIN-39424";"Small molecule";"4.0";"821.14";"12";"58";"-1.63";"199.89";"9";"8";"2";"12";"N";"0.11";"11.73";"None";"-1.95";"-1.95";"1";"MOL";"0";"34";"12";"8";"3";"820.8803";"-0.37";"NEUTRAL";"C19H26I3N3O9";"CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I";"NTHXOOBQLCIOLC-UHFFFAOYSA-N"
"CHEMBL853";"ZALCITABINE";"DDC (DDC)|DIDEOXYCYTIDINE|Hivid|NSC-606170|RO 24-2027/000|RO-24-2027000|RO-242027000|ZALCITABINE|ZALCITABINE (DIDEOXYCYTIDINE,DDC)";"Small molecule";"4.0";"211.22";"84";"770";"-0.50";"90.37";"6";"2";"0";"2";"N";"0.69";"None";"None";"-1.19";"-1.19";"1";"MOL";"0";"15";"6";"3";"0";"211.0957";"1.28";"NEUTRAL";"C9H13N3O3";"Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1";"WREGKURFCTUGRC-POYBYMJQSA-N"
"CHEMBL1564";"DIPHENYLPYRALINE HYDROCHLORIDE";"DIPHENYLPYRALINE HCL|DIPHENYLPYRALINE HYDROCHLORIDE|DIPHENYLPYRALINE TEOCLATE|Diphenylpyraline Hydrochloride|HISTRYL|HISTRYL PAED|Hispril|LERGOBAN|NSC-61825";"Small molecule";"4.0";"317.86";"13";"32";"3.89";"12.47";"2";"0";"0";"4";"N";"0.84";"None";"8.87";"3.66";"2.18";"2";"MOL";"0";"21";"2";"0";"0";"281.1780";"-0.24";"BASE";"C19H24ClNO";"CN1CCC(OC(c2ccccc2)c2ccccc2)CC1.Cl";"LPRLDRXGWKXRMQ-UHFFFAOYSA-N"
"CHEMBL1188395";"NEPICASTAT";"NEPICASTAT|SYN-117|SYN117";"Small molecule";"2.0";"295.36";"1";"2";"3.01";"46.74";"3";"2";"0";"2";"N";"0.84";"10.30";"8.28";"2.64";"1.70";"2";"MOL";"0";"20";"3";"3";"0";"295.0955";"-0.83";"NEUTRAL";"C14H15F2N3S";"NCc1c[nH]c(=S)n1[C@H]1CCc2c(F)cc(F)cc2C1";"YZZVIKDAOTXDEB-JTQLQIEISA-N"
"CHEMBL191482";"AR-42";"(S)-HDAC 42|(S)-HDAC-42|AR-42|AR42|OSU-HDAC 42|REC-2282";"Small molecule";"2.0";"312.37";"29";"75";"3.18";"78.43";"3";"3";"0";"5";"N";"0.59";"9.20";"None";"3.17";"3.16";"2";"MOL";"0";"23";"5";"3";"0";"312.1474";"-0.94";"NEUTRAL";"C18H20N2O3";"CC(C)[C@H](C(=O)Nc1ccc(C(=O)NO)cc1)c1ccccc1";"LAMIXXKAWNLXOC-INIZCTEOSA-N"
"CHEMBL1149";"LEVOCARNITINE";"BICARNESINE|BIOCARN|CARNITINE DL-FORM HYDROCHLORIDE|CARNITINE HCL|CARNITINE HYDROCHLORIDE|CARNITINE HYDROCHLORIDE, DL-|CARNITOR SF|Carnitine|Carnitor|DL-CARNITINE HYDROCHLORIDE|LEVOCARNITINE|LEVOCARNITINE CHLORIDE|LEVOCARNITINE HCL|LEVOCARNITINE HYDROCHLORIDE|NSC-759132|ORISTAR LCH|Vitamin Bt";"Small molecule";"4.0";"161.20";"122";"335";"-1.81";"60.36";"3";"1";"0";"4";"N";"0.49";"4.20";"None";"-4.89";"-4.12";"0";"MOL";"0";"11";"4";"1";"0";"161.1052";"0.61";"ACID";"C7H15NO3";"C[N+](C)(C)C[C@H](O)CC(=O)[O-]";"PHIQHXFUZVPYII-ZCFIWIBFSA-N"
"CHEMBL1185";"ZOLMITRIPTAN";"311-C-90|311C90|CVT-427|NSC-760383|ZOLMITRIPTAN|ZOMIG-ZMT|Zomig";"Small molecule";"4.0";"287.36";"52";"162";"1.92";"57.36";"3";"2";"0";"5";"N";"0.88";"13.00";"9.55";"2.04";"-0.09";"2";"MOL";"0";"21";"5";"2";"0";"287.1634";"0.14";"BASE";"C16H21N3O2";"CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12";"ULSDMUVEXKOYBU-ZDUSSCGKSA-N"
"CHEMBL191083";"METHYLENE BLUE";"DNDI1417128";"Small molecule";"4.0";"284.41";"36";"68";"2.50";"19.14";"3";"0";"0";"1";"Y";"0.51";"None";"3.14";"-0.62";"-0.62";"1";"MOL";"0";"20";"3";"0";"0";"284.1216";"-1.55";"NEUTRAL";"C16H18N3S+";"CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1";"RBTBFTRPCNLSDE-UHFFFAOYSA-N"
"CHEMBL1200393";"GREPAFLOXACIN HYDROCHLORIDE";"GREPAFLOXACIN HCL|GREPAFLOXACIN HYDROCHLORIDE|OPC-17116|Raxar";"Small molecule";"4.0";"395.86";"1";"4";"2.28";"74.57";"5";"2";"0";"3";"N";"0.88";"5.68";"8.77";"0.08";"0.08";"2";"MOL";"0";"26";"6";"2";"0";"359.1645";"-0.45";"ZWITTERION";"C19H23ClFN3O3";"Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1.Cl";"IEPMBYOIQGCVHO-UHFFFAOYSA-N"
"CHEMBL59";"DOPAMINE";"A-DOPAMINE|Carbilev|DOBUTAMINE A|DOPAMINE|Dopamine|Intropin|MEDOPA|NSC-173182|OXYTYRAMINE|Parcopa|Sinemet";"Small molecule";"4.0";"153.18";"163";"888";"0.60";"66.48";"3";"3";"0";"2";"N";"0.54";"10.01";"9.27";"0.03";"-1.45";"1";"MOL";"0";"11";"3";"4";"0";"153.0790";"1.15";"BASE";"C8H11NO2";"NCCc1ccc(O)c(O)c1";"VYFYYTLLBUKUHU-UHFFFAOYSA-N"
"CHEMBL486819";"CHLORHEXIDINE DIACETATE";"CHLORHEXIDINE ACETATE|CHLORHEXIDINE DIACETATE|CHLORHEXIDINI DIACETAS|NSC-526936";"Small molecule";"3.0";"625.56";"16";"17";"4.18";"167.58";"4";"10";"2";"9";"N";"0.14";"None";"10.45";"4.51";"-1.30";"2";"MOL";"0";"34";"10";"10";"2";"504.2032";"-0.36";"BASE";"C26H38Cl2N10O4";"CC(=O)O.CC(=O)O.NC(=N\CCCCCC/N=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1";"WDRFFJWBUDTUCA-UHFFFAOYSA-N"
"CHEMBL1724";"MEPENZOLATE BROMIDE";"AN-6437|Cantil|FT-0671006|GLYCOPHENYLATE|HY-17585|MEPENZOLATE BROMIDE|MEPENZOLATE METHYLBROMIDE|MEPENZOLONE BROMIDE|Mepenzolate|Mepenzolate Bromide|NSC-4358";"Small molecule";"4.0";"420.35";"22";"68";"2.70";"46.53";"3";"1";"0";"4";"N";"0.69";"11.05";"None";"-0.97";"-0.97";"2";"MOL";"0";"25";"4";"1";"0";"340.1907";"0.30";"NEUTRAL";"C21H26BrNO3";"C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-]";"JRRNZNSGDSFFIR-UHFFFAOYSA-M"
"CHEMBL206815";"APRATASTAT";"APRATASTAT|TMI-005|TMI-05";"Small molecule";"2.0";"414.51";"12";"31";"0.45";"116.17";"7";"3";"0";"5";"N";"0.36";"8.70";"None";"0.54";"0.52";"1";"MOL";"0";"27";"8";"3";"0";"414.0919";"-0.73";"NEUTRAL";"C17H22N2O6S2";"CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)[C@H]1C(=O)NO";"MAVDNGWEBZTACC-HNNXBMFYSA-N"
"CHEMBL1160819";"AMMONIA SOLUTION, STRONG";"AMMONIA|AMMONIA GAS|AMMONIA SOLUTION|AMMONIA SOLUTION, STRONG|AMMONIA SPIRIT, AROMATIC|AMMONIA WATER|AMMONIA,AROMATIC|AMMONIA-SOLUTION|AMMONIUM CAUSTICUM|AMMONIUM HYDROXIDE|AMMONIUM WATER|AQUA AMMONIA|AQUEOUS AMMONIA|Ammonia|E-527|INS NO.527|INS-527|NITRO-SIL|R 717 (AMMONIA)|REFRIGERENT R717|SPIRIT OF HARTSHORN|STRONG AMMONIA SOLUTION|STRONG-AMMONIA SOLUTION";"Small molecule";"4.0";"17.03";"6";"17";"0.16";"35.00";"1";"1";"0";"0";"Y";"0.40";"None";"8.86";"-0.98";"-2.44";"0";"MOL";"0";"1";"1";"3";"0";"17.0265";"0.00";"BASE";"H3N";"N";"QGZKDVFQNNGYKY-UHFFFAOYSA-N"
"CHEMBL1234";"DEFEROXAMINE MESYLATE";"BA-33112|DEFEROXAMINE MESILATE|DEFEROXAMINE MESYLATE|DEFEROXAMINE METHANESULFONATE|DEFEROXAMINI MESILAS|DESFERRIOXAMINE MESILATE|DESFERRIOXAMINE MESYLATE|Desferal|Desferal Mesylate|Desferrioxamine Mesylate|NSC-756718";"Small molecule";"4.0";"656.80";"33";"81";"0.92";"205.84";"9";"6";"2";"23";"N";"0.06";"7.92";"10.21";"-3.37";"-3.64";"0";"MOL";"0";"39";"14";"7";"3";"560.3534";"0.11";"BASE";"C26H52N6O11S";"CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN.CS(=O)(=O)O";"IDDIJAWJANBQLJ-UHFFFAOYSA-N"
"CHEMBL52333";"ROLOFYLLINE";"KW 3902|KW-3902|MK-7418|ROLOFYLLINE|Rolofylline";"Small molecule";"3.0";"356.47";"50";"1195";"2.78";"72.68";"5";"1";"0";"5";"N";"0.90";"8.40";"2.44";"3.23";"3.20";"2";"MOL";"0";"26";"6";"1";"0";"356.2212";"-0.29";"NEUTRAL";"C20H28N4O2";"CCCn1c(=O)c2nc(C34CC5CC(CC3C5)C4)[nH]c2n(CCC)c1=O";"PJBFVWGQFLYWCB-UHFFFAOYSA-N"
"CHEMBL1512949";"FENOVERINE";"FENOVERINE|SPASMOPRIV";"Small molecule";"3.0";"459.57";"10";"26";"4.36";"45.25";"6";"0";"0";"4";"N";"0.58";"None";"6.41";"4.03";"3.99";"3";"MOL";"0";"33";"6";"0";"0";"459.1617";"-1.11";"NEUTRAL";"C26H25N3O3S";"O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N1c2ccccc2Sc2ccccc21";"UBAJTZKNDCEGKL-UHFFFAOYSA-N"
"CHEMBL181886";"PYRUVATE SODIUM";"PYRUVATE SODIUM|Sodium 2-Oxo-Propionate|Sodium 2-Oxopropanoate";"Small molecule";"2.0";"110.04";"7";"8";"-0.34";"54.37";"2";"1";"0";"1";"Y";"0.45";"2.93";"None";"0.07";"-3.42";"0";"MOL";"0";"6";"3";"1";"0";"88.0160";"0.61";"ACID";"C3H3NaO3";"CC(=O)C(=O)[O-].[Na+]";"DAEPDZWVDSPTHF-UHFFFAOYSA-M"
"CHEMBL428880";"CROMOLYN";"CROMO-COMOD|CROMOGLICATE|CROMOGLICIC ACID|CROMOGLYCATE|CROMOLYN|R03BC01";"Small molecule";"4.0";"468.37";"126";"608";"2.11";"173.71";"9";"3";"0";"8";"N";"0.35";"1.55";"None";"1.48";"-5.57";"4";"MOL";"0";"34";"11";"3";"1";"468.0693";"0.22";"ACID";"C23H16O11";"O=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1";"IMZMKUWMOSJXDT-UHFFFAOYSA-N"
"CHEMBL2021424";"POTASSIUM SULFATE";"ARCANUM DUPLICATUM|E-515(I)|INS NO.515(I)|INS-515(I)|KALI SULPHURICUM|POT SULF|POTASSIUM (AS SULFATE)|POTASSIUM SULFATE|Potassium sulfate|SAL POLYCHRESTUM|SULFURIC ACID, DIPOTASSIUM SALT|TARTARUS VITRIOLATUS";"Small molecule";"4.0";"174.26";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"173.8791";"None";"None";"K2O4S";"O=S(=O)([O-])[O-].[K+].[K+]";"OTYBMLCTZGSZBG-UHFFFAOYSA-L"
"CHEMBL945";"AMILORIDE";"AMICLARAN|AMILORIDE|Amiloride|Hydro-Ride|Midamor";"Small molecule";"4.0";"229.63";"178";"831";"-1.08";"156.79";"6";"5";"0";"1";"N";"0.30";"11.43";"7.35";"-0.50";"-0.77";"1";"MOL";"0";"15";"8";"8";"1";"229.0479";"-0.47";"NEUTRAL";"C6H8ClN7O";"N=C(N)NC(=O)c1nc(Cl)c(N)nc1N";"XSDQTOBWRPYKKA-UHFFFAOYSA-N"
"CHEMBL1201198";"PEMIROLAST";"PEMIROLAST|PEMIROX|PERMIROLAST";"Small molecule";"4.0";"228.22";"6";"10";"0.18";"88.83";"6";"1";"0";"1";"N";"0.64";"2.60";"0.39";"0.24";"-1.38";"3";"MOL";"0";"17";"7";"1";"0";"228.0760";"-2.20";"ACID";"C10H8N6O";"Cc1cccn2c(=O)c(-c3nnn[nH]3)cnc12";"HIANJWSAHKJQTH-UHFFFAOYSA-N"
"CHEMBL1444";"LETROZOLE";"CGS 20267|CGS-20267|Femara|LETROZOLE|NSC-759652";"Small molecule";"4.0";"285.31";"155";"753";"2.66";"78.29";"5";"0";"0";"3";"N";"0.74";"None";"1.89";"2.94";"2.94";"3";"MOL";"0";"22";"5";"0";"0";"285.1014";"-1.17";"NEUTRAL";"C17H11N5";"N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1";"HPJKCIUCZWXJDR-UHFFFAOYSA-N"
"CHEMBL252164";"LUMINESPIB";"LUMINESPIB|NVP-AUY-922|NVP-AUY922|NVP-AUY922-NX|VER-52296";"Small molecule";"2.0";"465.55";"708";"924";"4.13";"108.06";"7";"3";"0";"7";"N";"0.48";"8.51";"7.05";"3.56";"3.53";"3";"MOL";"0";"34";"8";"3";"0";"465.2264";"-0.65";"NEUTRAL";"C26H31N3O5";"CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1";"NDAZATDQFDPQBD-UHFFFAOYSA-N"
"CHEMBL806";"FLUTAMIDE";"CHIMAX|DROGENIL|Eulexin|FLUTAMIDE|NSC-215876|SCH 13521|SCH-13521";"Small molecule";"4.0";"276.21";"221";"2771";"3.21";"72.24";"3";"1";"0";"3";"N";"0.68";"12.81";"None";"3.27";"3.27";"1";"MOL";"0";"19";"5";"1";"0";"276.0722";"-1.76";"NEUTRAL";"C11H11F3N2O3";"CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1";"MKXKFYHWDHIYRV-UHFFFAOYSA-N"
"CHEMBL151";"LUTEOLIN";"CYANIDENON-1470|Digitoflavone|FLACITRAN|LUTEOLIN|Luteoline|Luteolol|SALIFAZIDE|WELD LAKE|YAMA KARIYASU";"Small molecule";"2.0";"286.24";"294";"1066";"2.28";"111.13";"6";"4";"0";"1";"N";"0.51";"6.57";"None";"2.40";"1.46";"3";"MOL";"0";"21";"6";"4";"0";"286.0477";"1.50";"NEUTRAL";"C15H10O6";"O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12";"IQPNAANSBPBGFQ-UHFFFAOYSA-N"
"CHEMBL1200592";"DESOXYCORTICOSTERONE PIVALATE";"DESOXYCORTICOSTERONE PIVALATE|DESOXYCORTICOSTERONE TRIMETHYLACETATE|Percorten";"Small molecule";"4.0";"414.59";"2";"7";"5.29";"60.44";"4";"0";"1";"3";"N";"0.59";"None";"None";"5.57";"5.57";"0";"MOL";"0";"30";"4";"0";"1";"414.2770";"1.53";"NEUTRAL";"C26H38O4";"CC(C)(C)C(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C";"VVOIQBFMTVCINR-WWMZEODYSA-N"
"CHEMBL918";"PHENACEMIDE";"NSC-39458|PHENACEMIDE|Phenacemide|Phenurone";"Small molecule";"4.0";"178.19";"119";"571";"0.42";"72.19";"2";"2";"0";"2";"N";"0.69";"11.75";"None";"0.46";"0.46";"1";"MOL";"0";"13";"4";"3";"0";"178.0742";"-1.28";"NEUTRAL";"C9H10N2O2";"NC(=O)NC(=O)Cc1ccccc1";"XPFRXWCVYUEORT-UHFFFAOYSA-N"
"CHEMBL1446";"KANAMYCIN SULFATE";"KANAMYCIN A SULFATE|KANAMYCIN A SULFATE MONOHYDRATE|KANAMYCIN A SULPHATE|KANAMYCIN MONOSULFATE|KANAMYCIN MONOSULPHATE|KANAMYCIN SULFATE|KANAMYCIN SULFATE MONOHYDRATE|KANAMYCINI MONOSULFAS|Kantrex|Klebcil|NSC-757068";"Small molecule";"4.0";"582.58";"26";"76";"-7.29";"282.61";"15";"11";"2";"6";"N";"0.17";"12.05";"9.34";"-7.06";"-12.20";"0";"MOL";"0";"33";"15";"15";"2";"484.2381";"1.56";"BASE";"C18H38N4O15S";"NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O.O=S(=O)(O)O";"OOYGSFOGFJDDHP-KMCOLRRFSA-N"
"CHEMBL384467";"DEXAMETHASONE";"AEROSEB-DEX|DECADERM|DECADRON-75|DECASPRAY|DEXACORTISYL|DEXAFREE|DEXAMETHASONE|DEXAMETHASONE INTENSOL|DEXAMETHASONE METASULFOBENZOATE SODIUM|DEXAMETHASONE PALMITATE|DEXAMETHASONE VALERATE|DEXONE 0.5|DEXONE 0.75|DEXONE 1.5|DEXONE 4|DEXSOL|DEXTENZA|DEXYCU|DEXYCU KIT|DROPODEX|Dalalone|Decadron|Decadron-LA|Dexacen-4|Dexacort|Dexair|Dexamethasone|Dexone|FLUORMETHYLPREDNISOLONE|GPPE EAR SPY|HEMADY|Hexadrol|ISV-305|Kortico Injection|MARTAPAN|MAXITROL|Maxidex|Mymethasone|NSC-34521|Neodecadron|ORADEXON|OTO-104|OTOMIZE|OZURDEX|SOFRADEX|SPERSADEX COMP|TOBRADEX";"Small molecule";"4.0";"392.47";"319";"4041";"1.90";"94.83";"5";"3";"0";"2";"N";"0.67";"12.42";"None";"1.68";"1.68";"0";"MOL";"0";"28";"5";"3";"0";"392.1999";"2.21";"NEUTRAL";"C22H29FO5";"C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO";"UREBDLICKHMUKA-CXSFZGCWSA-N"
"CHEMBL1502";"PANTOPRAZOLE";"ALTOPAN|BY 1023|BY-1023|NSC-759257|PANTOCID|PANTOLOC|PANTOLOC CONTROL|PANTOPRAZOLE|PANTOZOL|PROTIUM|PROTIUM I.V.|Pantoprazole|Protonix|SK&F 96022|SK&F-96022|SK-96022|SKF-96022|ZOVANTA";"Small molecule";"4.0";"383.38";"150";"684";"2.88";"92.32";"6";"1";"0";"7";"N";"0.63";"9.54";"3.55";"2.18";"2.17";"3";"MOL";"0";"26";"7";"1";"0";"383.0751";"-0.88";"NEUTRAL";"C16H15F2N3O4S";"COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC";"IQPSEEYGBUAQFF-UHFFFAOYSA-N"
"CHEMBL1108";"DROPERIDOL";"DROLEPTAN|DROPERIDOL|Dridol|Inapsine|MCN-JR-4749|NSC-169874|R-4749";"Small molecule";"4.0";"379.44";"149";"706";"3.68";"58.10";"4";"1";"0";"6";"N";"0.66";"12.72";"6.75";"3.01";"2.93";"3";"MOL";"0";"28";"5";"1";"0";"379.1696";"-1.00";"NEUTRAL";"C22H22FN3O2";"O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1";"RMEDXOLNCUSCGS-UHFFFAOYSA-N"
"CHEMBL411";"DIETHYLSTILBESTROL";"APSTIL|CYREN A|DIETHYLSTILBESTROL|DISTILBENE|Diethylstilbestrol|ESTROBENE|ESTROGENINE|ESTROMENIN|FONATOL|NEW-ESTRANOL 1|NSC-3070|PALESTROL|STILBESTRO|STILBESTROFORM|STILBESTROL|STILBOESTROL|SYNESTRIN|SYNTHESTRIN|Stilbestrol|Stilbetin|Stilboesterol|TAMPOVAGAN";"Small molecule";"4.0";"268.36";"197";"1110";"4.83";"40.46";"2";"2";"0";"4";"N";"0.78";"8.63";"None";"5.19";"5.17";"2";"MOL";"0";"20";"2";"2";"0";"268.1463";"0.24";"NEUTRAL";"C18H20O2";"CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1";"RGLYKWWBQGJZGM-ISLYRVAYSA-N"
"CHEMBL1560089";"XANTHINOL NIACINATE";"COMPLAMIN RET|Complamin|NSC-113217|XANTHINOL NIACINATE|XANTHINOL NICOTINATE|XANTINOL NICOTINATE";"Small molecule";"4.0";"434.45";"13";"15";"-2.28";"105.52";"9";"2";"0";"6";"N";"0.62";"None";"8.86";"-1.85";"-3.32";"2";"MOL";"0";"22";"9";"2";"0";"311.1594";"-1.40";"BASE";"C19H26N6O6";"CN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.O=C(O)c1cccnc1";"GEPMAHVDJHFBJI-UHFFFAOYSA-N"
"CHEMBL1221";"SULCONAZOLE";"Exelderm|SULCONAZOLE|Sulconazole";"Small molecule";"4.0";"397.76";"122";"702";"6.52";"17.82";"3";"0";"1";"6";"N";"0.47";"None";"6.51";"6.06";"6.02";"3";"MOL";"0";"24";"2";"0";"1";"396.0022";"-1.29";"NEUTRAL";"C18H15Cl3N2S";"Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1";"AFNXATANNDIXLG-UHFFFAOYSA-N"
"CHEMBL325041";"BORTEZOMIB";"BORTEZOMIB|BORTEZOMIB ACCORD|BORTEZOMIB HYDRATE|LDP-341|NSC-681239|PS-341|Velcade";"Small molecule";"4.0";"384.25";"537";"2030";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"384.1969";"None";"None";"C19H25BN4O4";"CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O";"GXJABQQUPOEUTA-RDJZCZTQSA-N"
"CHEMBL2021430";"DEXAMETHASONE SODIUM PHOSPHATE";"DEXACEN-4|DEXACORT|DEXAIR|DEXAMETHASONE|DEXAMETHASONE 21-PHOSPHATE DISODIUM SALT|DEXAMETHASONE SODIUM PHOSPHATE|DEXAMETHASONE SODIUM PHOSPHATE PRESERVATIVE FREE|Decadron|Hexadrol|Maxidex|NSC-756722|TLC-399|TLC399";"Small molecule";"4.0";"516.41";"3";"6";"2.01";"141.36";"6";"4";"0";"4";"N";"0.46";"1.18";"None";"1.56";"-2.01";"0";"MOL";"0";"32";"8";"4";"0";"472.1662";"2.02";"ACID";"C22H28FNa2O8P";"C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+]";"PLCQGRYPOISRTQ-FCJDYXGNSA-L"
"CHEMBL3988900";"ZINC OXIDE";"ANUSOL|C.I. 77947|C.I. PIGMENT WHITE 4|CI 77947|CURASH|DR.ELSOMS|PATE A L'EAU|POLANO'S|SUDOCREM|Z.E.B.|ZINC (AS OXIDE)|ZINC (AS ZINC OXIDE)|ZINC OXIDE|ZINC OXIDE EMULSION|ZINC OXIDE NEUTRAL|ZINC PASTE|ZINC WHITE|ZINCI OXYDUM|ZINCUM OXYDATUM|ZN CO|Zinc oxide";"Small molecule";"4.0";"81.39";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"79.9241";"None";"None";"OZn";"[O-2].[Zn+2]";"RNWHGQJWIACOKP-UHFFFAOYSA-N"
"CHEMBL1200778";"DEXRAZOXANE HYDROCHLORIDE";"ADR-529 HYDROCHLORIDE|CARDIOXAN|DEXRAZOXANE HCL|DEXRAZOXANE HYDROCHLORIDE|ICRF-187 HYDROCHLORIDE|RAZOXANE HYDROCHLORIDE, (S)-|SAVENE|TOTECT|ZINECARD";"Small molecule";"4.0";"304.73";"3";"5";"-2.71";"98.82";"6";"2";"0";"3";"N";"0.54";"11.20";"3.20";"-2.65";"-2.65";"0";"MOL";"0";"19";"8";"2";"0";"268.1172";"-0.48";"NEUTRAL";"C11H17ClN4O4";"C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1.Cl";"BIFMNMPSIYHKDN-FJXQXJEOSA-N"
"CHEMBL1236475";"TETRAHYDROURIDINE";"NSC-112907|NSC-112907-D|TETRAHYDROURIDINE|U-23284";"Small molecule";"2.0";"248.24";"5";"10";"-2.84";"122.49";"6";"5";"0";"2";"N";"0.36";"11.47";"None";"-2.74";"-2.74";"0";"MOL";"0";"17";"8";"5";"0";"248.1008";"1.79";"NEUTRAL";"C9H16N2O6";"O=C1N[C@H](O)CCN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O";"UCKYOOZPSJFJIZ-FMDGEEDCSA-N"
"CHEMBL1387";"NORETHYNODREL";"ENIDREL|NORETHYNODREL|NORETYNODREL|NSC-15432|SC-4642";"Small molecule";"4.0";"298.43";"18";"46";"3.64";"37.30";"2";"1";"0";"0";"N";"0.55";"None";"None";"2.81";"2.81";"0";"MOL";"0";"22";"2";"1";"0";"298.1933";"1.84";"NEUTRAL";"C20H26O2";"C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C";"ICTXHFFSOAJUMG-SLHNCBLASA-N"
"CHEMBL530";"AMDINOCILLIN";"AMDINOCILLIN|Coactin|FL 1060|FL-1060|MECILLINAM|RO 10-9070|RO-10-9070|SELEXIDIN";"Small molecule";"4.0";"325.43";"19";"50";"1.41";"73.21";"4";"1";"0";"3";"N";"0.48";"3.30";"7.92";"-0.55";"-0.66";"0";"MOL";"0";"22";"6";"1";"0";"325.1460";"0.38";"ACID";"C15H23N3O3S";"CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O";"BWWVAEOLVKTZFQ-ISVUSNJMSA-N"
"CHEMBL1170";"TESTOSTERONE PROPIONATE";"NRB-03689|NSC-9166|ORCHISTERONE|TESTOSTERON 17-PROPIONATE|TESTOSTERONE 17.BETA.-PROPIONATE|TESTOSTERONE PROPIONATE|TESTOSTERONE PROPIONATE CIII|TESTOSTERONI PROPIONAS|Testosterone Propionate|VIRORMONE";"Small molecule";"4.0";"344.50";"36";"152";"4.84";"43.37";"3";"0";"0";"2";"N";"0.67";"None";"None";"4.51";"4.51";"0";"MOL";"0";"25";"3";"0";"0";"344.2351";"2.18";"NEUTRAL";"C22H32O3";"CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C";"PDMMFKSKQVNJMI-BLQWBTBKSA-N"
"CHEMBL2106419";"LERCANIDIPINE HYDROCHLORIDE";"Cardiovasc|Carmen|Corifeo|LERCANIDIPINE HCL|LERCANIDIPINE HYDROCHLORIDE|Lercadip|Lercan|Lercapin|Lercaton|Lerkamen|Lerzam|REC-15/2375|Renovia|Vasodip|ZANIDIP|Zandip|Zanicor";"Small molecule";"4.0";"648.20";"2";"12";"6.48";"111.01";"8";"1";"2";"12";"N";"0.14";"None";"9.36";"6.41";"4.45";"3";"MOL";"0";"45";"9";"1";"2";"611.2995";"-0.70";"BASE";"C36H42ClN3O6";"COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1.Cl";"WMFYOYKPJLRMJI-UHFFFAOYSA-N"
"CHEMBL1488";"URACIL MUSTARD";"NSC-34462|U-8344|URACIL MUSTARD|URAMUSTINE";"Small molecule";"4.0";"252.10";"84";"110";"1.17";"69.48";"5";"2";"0";"5";"N";"0.77";"12.74";"None";"2.15";"2.15";"1";"MOL";"0";"15";"5";"2";"0";"251.0228";"-0.57";"NEUTRAL";"C8H11Cl2N3O2";"Oc1ncc(N(CCCl)CCCl)c(O)n1";"IDPUKCWIGUEADI-UHFFFAOYSA-N"
"CHEMBL1463";"FLUCYTOSINE";"ALCOBON|ANCOTIL|Ancoban|Ancobon|FLUCYTOSINE|FLUCYTOSINUM|Flourocytosine|Fluorocytosine|NSC-103805|RO 2-9915|RO-2-9915|RO-29915";"Small molecule";"4.0";"129.09";"271";"1313";"-0.51";"71.77";"3";"2";"0";"0";"N";"0.50";"8.31";"None";"-1.04";"-1.08";"1";"MOL";"0";"9";"4";"3";"0";"129.0338";"-0.72";"NEUTRAL";"C4H4FN3O";"Nc1nc(=O)[nH]cc1F";"XRECTZIEBJDKEO-UHFFFAOYSA-N"
"CHEMBL264374";"BEZAFIBRATE";"BEZAFIBRATE|BEZAGEN XL|BEZALIP|BEZALIP-MONO|BEZATOL SR|BM 15.075|BM-15.075|BM-15075|FIBRAZATE XL|LIPAROL XL|NSC-758174|ZIMBACOL XL";"Small molecule";"4.0";"361.83";"144";"1642";"3.55";"75.63";"3";"2";"0";"7";"N";"0.79";"3.83";"None";"3.99";"0.74";"2";"MOL";"0";"25";"5";"2";"0";"361.1081";"-0.78";"ACID";"C19H20ClNO4";"CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O";"IIBYAHWJQTYFKB-UHFFFAOYSA-N"
"CHEMBL434";"ISOPROTERENOL";"A-21|ALEUDRIN|ALUDRINE|ASIPRENOL|ASMALAR|ASSIPRENOL|BELLASTHMAN|ISONORIN|ISOPRENALINE|ISOPROPYDRIN|ISOPROTERENOL|ISOPROTERENOL DL-FORM|ISORENIN|ISUPREN|Isoproterenol|NEO-EPININE|NEODRENAL|NOVODRIN|NSC-33791|NSC-9975|PROTERNOL|RESPIFRAL|SAVENTRINE|VAPO-N-ISO";"Small molecule";"4.0";"211.26";"198";"1954";"1.13";"72.72";"4";"4";"0";"4";"N";"0.56";"9.81";"8.96";"0.24";"-0.99";"1";"MOL";"0";"15";"4";"4";"0";"211.1208";"0.50";"BASE";"C11H17NO3";"CC(C)NCC(O)c1ccc(O)c(O)c1";"JWZZKOKVBUJMES-UHFFFAOYSA-N"
"CHEMBL1518";"PROPYLTHIOURACIL";"NSC-6498|NSC-70461|PROPYLTHIOURACIL|Propacil|Propylthiouracil|Prothyran|THYREOSTAT II|Thyreostat";"Small molecule";"4.0";"170.24";"151";"1995";"1.38";"48.65";"2";"2";"0";"2";"Y";"0.66";"8.09";"None";"1.20";"1.12";"1";"MOL";"0";"11";"3";"2";"0";"170.0514";"-0.95";"NEUTRAL";"C7H10N2OS";"CCCc1cc(=O)[nH]c(=S)[nH]1";"KNAHARQHSZJURB-UHFFFAOYSA-N"
"CHEMBL1208646";"THEOPHYLLINE GLYCINATE";"";"Small molecule";"4.0";"255.23";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"255.0968";"None";"None";"C9H13N5O4";"Cn1c(=O)c2[nH]cnc2n(C)c1=O.NCC(=O)O";"HXSKWEQQPCKYIF-UHFFFAOYSA-N"
"CHEMBL1351";"CARBOPLATIN";"CARBOPLATIN|CARBOPLATINUM|Carboplatine|JM-8|NSC-201345|NSC-241240|Paraplatin";"Small molecule";"4.0";"371.25";"235";"2644";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"371.0445";"None";"None";"C6H12N2O4Pt";"";""
"CHEMBL4650403";"KISSPEPTIN";"KISS-1|KISS-1 METASTASIS SUPPRESSOR|KISSPEPTIN|METASTIN";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4298125";"ALBUSOMATROPIN";"ALBUSOMATROPIN|ALBUTROPIN|SOMATROPIN-ALBUMIN FUSION PROTEIN|TV-1106";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3544979";"IMISOPASEM MANGANESE";"403|GC-4403|IMISOPASEM MANGANESE|IMISOPASEM MANGANESE DICHLORIDE|M 40403|M-40403|M40403|SC-72325";"Small molecule";"2.0";"483.39";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"482.1650";"None";"None";"C21H35Cl2MnN5";"";""
"CHEMBL2108035";"INCOBOTULINUMTOXINA";"INCOBOTULINUMTOXINA|RTI-150|RTI150";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545405";"BAY1067197";"BAY-10-67197|BAY-1067197|BAY10-67197|BAY1067197|NELADENOSON BIALANATE|NELADENOSON DALANATE";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108930";"CRANBERRY LIQUID PREPARATION";"CRANBERRY LIQUID PREPARATION";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297444";"TIOMOLIBDATE ION";"MOLYBDENUM SULFIDE (MOS42-)|TETRATHIOMOLYBDATE|TETRATHIOMOLYBDATE (MOS42-)|TETRATHIOMOLYBDATE 2-ION|TETRATHIOMOLYBDATE ION|TETRATHIOMOLYBDATE(2-)|THIOMOLYBDATE (MOS42-)|TIOMOLIBDATE ION";"Small molecule";"3.0";"226.22";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"1";"None";"None";"None";"None";"227.8093";"None";"None";"H2MoS4";"";""
"CHEMBL4297415";"ANTIMONY CATION (5+)";"ANTIMONY CATION (5+)|PENTAVALENT ANTIMONY";"Small molecule";"3.0";"121.76";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"1";"None";"None";"None";"None";"120.9011";"None";"None";"Sb+5";"";""
"CHEMBL3545287";"LY2624803";"DB-7|HY-10275|LY-2624803|LY2624803";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4594567";"KHK-4083";"KHK-4083|KHK4083|ROCATINLIMAB";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4594616";"BISMUTH TRIBROMOPHENATE";"BISMUTH TRIBROMOPHENATE|DRESSING,XEROFORM|SIGMAFORM|XEROFORM";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2107859";"ROZROLIMUPAB";"ROZROLIMUPAB|SYM-001|SYM001";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297784";"MK-4280";"FAVEZELIMAB|MAVEZELIMAB|MK-4280|MK4280";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108661";"VEHICLE";"VEHICLE";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL968";"FLURAZEPAM";"Dalmane|FLURAZEPAM|Flurazepam|INSUMIN";"Small molecule";"4.0";"387.89";"16";"95";"4.00";"35.91";"3";"0";"0";"6";"N";"0.75";"None";"8.71";"3.95";"2.62";"2";"MOL";"0";"27";"4";"0";"0";"387.1514";"-1.24";"BASE";"C21H23ClFN3O";"CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21";"SAADBVWGJQAEFS-UHFFFAOYSA-N"
"CHEMBL91";"MICONAZOLE";"Conofite|DUMICOAT|Dermazole|LORAMYC|MICONAZOLE|Micatin|Miconazole|Monistat|Monistat-3|Monistat-Derm|NSC-170986|ORAVIG|Vusion";"Small molecule";"4.0";"416.13";"346";"2654";"6.45";"27.05";"3";"0";"1";"6";"N";"0.46";"None";"6.48";"5.96";"5.92";"3";"MOL";"0";"25";"3";"0";"1";"413.9860";"-0.92";"NEUTRAL";"C18H14Cl4N2O";"Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1";"BYBLEWFAAKGYCD-UHFFFAOYSA-N"
"CHEMBL266497";"SORBINIL";"CP-45,634|CP-45634|NSC-355082|SORBINIL";"Small molecule";"3.0";"236.20";"24";"182";"0.64";"67.43";"3";"2";"0";"0";"N";"0.65";"8.67";"None";"0.44";"0.41";"1";"MOL";"0";"17";"5";"2";"0";"236.0597";"-0.49";"NEUTRAL";"C11H9FN2O3";"O=C1NC(=O)[C@@]2(CCOc3ccc(F)cc32)N1";"LXANPKRCLVQAOG-NSHDSACASA-N"
"CHEMBL139";"DICLOFENAC";"Arthrotec|Cambia|Cataflam|DICLOFENAC|DICLOFENAC ACID|DICLOFENAC FREE ACID|LAS-41007|LAS41007|Solaraze|Voltaren|Voltaren Ophthalmic|Voltaren XR|Voltaren-XR|ZORVOLEX|Zorvolex Capsules";"Small molecule";"4.0";"296.15";"243";"4669";"4.36";"49.33";"2";"2";"0";"4";"N";"0.88";"4.00";"None";"4.26";"1.10";"2";"MOL";"0";"19";"3";"2";"0";"295.0167";"-0.87";"ACID";"C14H11Cl2NO2";"O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl";"DCOPUUMXTXDBNB-UHFFFAOYSA-N"
"CHEMBL1511957";"PIPERIDOLATE HYDROCHLORIDE";"Dactil|PIPERIDOLATE HYDROCHLORIDE";"Small molecule";"4.0";"359.90";"14";"28";"3.85";"29.54";"3";"0";"0";"5";"N";"0.78";"None";"8.31";"4.27";"3.32";"2";"MOL";"0";"24";"3";"0";"0";"323.1885";"-0.56";"NEUTRAL";"C21H26ClNO2";"CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1.Cl";"RBGWCEWDAHDPEH-UHFFFAOYSA-N"
"CHEMBL596";"FENTANYL";"ABSTRAL|ABSTRAL-|ACTIQ|AD 923|AD-923|BREAKYL|DURAGESIC-100|DURAGESIC-12|DURAGESIC-25|DURAGESIC-37|DURAGESIC-50|DURAGESIC-75|DUROGESIC|DUROGESIC D-TRANS|DUROGESIC DTRANS|Duragesic|EFFENTORA|EN-3267|EN3267|FENCINO|FENDROP|FENTALIS RESERVOIR|FENTANEST|FENTANYL|FENTANYL CII|FENTANYL-100|FENTANYL-12|FENTANYL-25|FENTANYL-37|FENTANYL-50|FENTANYL-62|FENTANYL-75|FENTANYL-87|Fentora|IDS-NF-001|IONSYS|Innovar|Ionsys|Leptanal|MATRIFEN|MEZOLAR MATRIX|MYLAFENT|N02AB03|OPIODUR|OSMACH|OSMANIL|Oralet|PECFENT|PHENTANYL|R 4263|RECIVIT|RECUVYRA|SUBLIMASE|SUBSYS|Sublimaze|TILOFYL|VICTANYL|YEMEX";"Small molecule";"4.0";"336.48";"61";"380";"4.14";"23.55";"2";"0";"0";"6";"N";"0.79";"None";"8.77";"3.82";"2.43";"2";"MOL";"0";"25";"3";"0";"0";"336.2202";"-1.26";"BASE";"C22H28N2O";"CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1";"PJMPHNIQZUBGLI-UHFFFAOYSA-N"
"CHEMBL1908377";"PYRVINIUM PAMOATE";"NSC-223622|PYRVINIUM (AS EMBONATE)|PYRVINIUM EMBONATE|PYRVINIUM PAMOATE|Poquil|Povan|VANQUIN|VIPRYNIUM EMBONATE|Vanquil|Viprynium Embonate";"Small molecule";"4.0";"1151.42";"11";"19";"5.31";"12.05";"2";"0";"1";"4";"N";"0.44";"None";"1.48";"1.41";"1.41";"4";"MOL";"0";"29";"3";"0";"1";"382.2278";"-1.03";"NEUTRAL";"C75H70N6O6";"Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1.Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1.O=C([O-])c1cc2ccccc2c(Cc2c(O)c(C(=O)[O-])cc3ccccc23)c1O";"OOPDAHSJBRZRPH-UHFFFAOYSA-L"
"CHEMBL1607480";"OXYTETRACYCLINE HYDROCHLORIDE";"OXY-KESSO-TETRA|OXYTETRACYCLINE HCL|OXYTETRACYCLINE HYDROCHLORIDE|OXYTETRACYCLINI HYDROCHLORIDUM|Terramycin";"Small molecule";"4.0";"496.90";"39";"83";"-1.24";"201.85";"10";"7";"1";"2";"N";"0.26";"2.84";"7.38";"-4.50";"-4.82";"1";"MOL";"0";"33";"11";"8";"2";"460.1482";"1.83";"ACID";"C22H25ClN2O9";"CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.Cl";"UBDNTYUBJLXUNN-IFLJXUKPSA-N"
"CHEMBL4297067";"FLUORESCEIN";"ACID YELLOW 73|CI 45350:1|FLUORESCEIN|Fluorescite|KI201|NSC-667256|NSC-759114|YELLOW 7";"Small molecule";"4.0";"332.31";"1";"1";"2.84";"72.83";"5";"1";"0";"0";"N";"0.75";"1.77";"None";"2.77";"0.60";"2";"MOL";"0";"25";"5";"1";"0";"332.0685";"1.46";"ACID";"C20H12O5";"O=C1C=CC2C(=C1)Oc1cc(O)ccc1C21OC(=O)c2ccccc21";"VDBJCDWTNCKRTF-UHFFFAOYSA-N"
"CHEMBL3989698";"TRANYLCYPROMINE SULFATE";"NSC-757342|PARNATE|PARSTELIN|Pamate|TRANYLCYPROMINE SULFATE|TRANYLCYPROMINE SULPHATE";"Small molecule";"4.0";"364.47";"2";"2";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"266.1783";"None";"None";"C18H24N2O4S";"N[C@@H]1C[C@H]1c1ccccc1.N[C@H]1C[C@@H]1c1ccccc1.O=S(=O)(O)O";"BKPRVQDIOGQWTG-ICOOEGOYSA-N"
"CHEMBL4783446";"VX-135";"VX-135";"Small molecule";"2.0";"543.54";"1";"2";"0.80";"161.34";"11";"4";"2";"10";"N";"0.25";"9.31";"None";"1.28";"1.28";"2";"MOL";"0";"36";"12";"4";"2";"543.1440";"0.54";"NEUTRAL";"C22H30N3O9PS";"CC(C)OC(=O)[C@H](C)NP(=S)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1";"XFJMOMBVBMXWCV-ZSNLZBCWSA-N"
"CHEMBL449317";"HESPERIDIN";"HESPERIDIN|Hesperidin|NSC-31048";"Small molecule";"3.0";"610.57";"54";"105";"-1.16";"234.29";"15";"8";"3";"7";"N";"0.18";"8.61";"None";"-0.31";"-0.34";"2";"MOL";"0";"43";"15";"8";"3";"610.1898";"1.95";"NEUTRAL";"C28H34O15";"COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O";"QUQPHWDTPGMPEX-QJBIFVCTSA-N"
"CHEMBL2364738";"METRIZOATE MAGNESIUM";"MAGNESIUM METRIZOATE|METRIZOATE MAGNESIUM";"Small molecule";"4.0";"1278.17";"";"";"3.14";"86.71";"3";"2";"1";"3";"N";"0.50";"2.16";"None";"2.76";"-0.76";"1";"MOL";"0";"21";"6";"2";"1";"627.7853";"-0.58";"ACID";"C24H20I6MgN4O8";"CC(=O)Nc1c(I)c(C(=O)[O-])c(I)c(N(C)C(C)=O)c1I.CC(=O)Nc1c(I)c(C(=O)[O-])c(I)c(N(C)C(C)=O)c1I.[Mg+2]";"QGZYHVVYXBFUSE-UHFFFAOYSA-L"
"CHEMBL1443";"NAFCILLIN";"NAFCILLIN|Nafcillin|Nallpen|Unipen";"Small molecule";"4.0";"414.48";"19";"190";"2.48";"95.94";"5";"2";"0";"5";"N";"0.73";"3.31";"None";"2.29";"-1.13";"2";"MOL";"0";"29";"7";"2";"0";"414.1249";"0.10";"ACID";"C21H22N2O5S";"CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O";"GPXLMGHLHQJAGZ-JTDSTZFVSA-N"
"CHEMBL107367";"FARGLITAZAR";"FARGLITAZAR|G1-262570|GI-262570|GI-262570X|GI262570|GI262570X|farglitazar";"Small molecule";"2.0";"546.62";"12";"78";"6.61";"101.66";"6";"2";"2";"12";"N";"0.17";"3.76";"0.93";"7.31";"4.03";"5";"MOL";"0";"41";"7";"2";"2";"546.2155";"-0.81";"ACID";"C34H30N2O5";"Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1";"ZZCHHVUQYRMYLW-HKBQPEDESA-N"
"CHEMBL2104095";"CHOLINE SALICYLATE";"Arthropan|CHOLINE SALICYLATE|CHOLINE SALICYLIC ACID SALT|CHOLINE SUBSALICYLATE|CHOLINE, SALICYLATE (SALT)|DINNEFORDS|SALICYLIC ACID CHOLINE SALT|SALICYLIC ACID, ION(1-), CHOLINE";"Small molecule";"4.0";"241.29";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"241.1314";"None";"None";"C12H19NO4";"C[N+](C)(C)CCO.O=C([O-])c1ccccc1O";"UDKCHVLMFQVBAA-UHFFFAOYSA-M"
"CHEMBL3666807";"VELSECORAT";"AZD 7594|AZD-7594|AZD7594|VELSECORAT";"Small molecule";"2.0";"606.63";"13";"39";"4.60";"112.94";"8";"2";"1";"9";"N";"0.29";"9.29";"0.88";"3.52";"3.52";"4";"MOL";"0";"44";"10";"2";"1";"606.2290";"-0.87";"NEUTRAL";"C32H32F2N4O6";"C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N[C@@H]3CCOC3)c2)c1)c1ccc2c(c1)OCCO2";"ZZWJKLGCDHYVMB-BWGXUDETSA-N"
"CHEMBL2105611";"TACALCITOL";"1.ALPHA.,24-DIHYDROXYVITAMIN D3|BONALFA|CURATODERM|TACALCITOL";"Small molecule";"4.0";"416.65";"8";"13";"5.56";"60.69";"3";"3";"1";"6";"N";"0.53";"None";"None";"4.51";"4.51";"0";"MOL";"0";"30";"3";"3";"1";"416.3290";"2.85";"NEUTRAL";"C27H44O3";"C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC[C@@H](O)C(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O";"BJYLYJCXYAMOFT-RSFVBTMBSA-N"
"CHEMBL2068841";"FLUOROMISONIDAZOLE";"FLUOROMISONIDAZOLE|FMISO|KU-2210|NSC-292930|RO-07-0741|SR-1367";"Small molecule";"2.0";"189.15";"1";"2";"0.12";"81.19";"5";"1";"0";"4";"N";"0.54";"13.64";"0.00";"0.27";"0.27";"1";"MOL";"0";"13";"6";"1";"0";"189.0550";"-0.76";"NEUTRAL";"C6H8FN3O3";"O=[N+]([O-])c1nccn1CC(O)CF";"HIIJZYSUEJYLMX-UHFFFAOYSA-N"
"CHEMBL3989970";"MAVELERTINIB";"EGFR T790M INHIBITOR PF-06747775|MAVELERTINIB|PF-06747775";"Small molecule";"2.0";"415.43";"27";"99";"0.68";"115.02";"10";"2";"0";"6";"N";"0.57";"10.41";"2.99";"1.54";"1.54";"3";"MOL";"0";"30";"11";"2";"1";"415.1880";"-1.11";"NEUTRAL";"C18H22FN9O2";"C=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(C)nc3OC)c3ncn(C)c3n2)C[C@H]1F";"JYIUNVOCEFIUIU-GHMZBOCLSA-N"
"CHEMBL3818875";"GSK2256294";"GSK-2256294|GSK-2256294A|GSK2256294";"Small molecule";"2.0";"447.47";"7";"23";"3.40";"115.62";"7";"3";"0";"6";"N";"0.62";"None";"6.87";"3.54";"3.42";"2";"MOL";"0";"32";"8";"3";"0";"447.1994";"-1.46";"NEUTRAL";"C21H24F3N7O";"CNc1nc(C)nc(N[C@H]2CCC[C@@H](C(=O)NCc3ccc(C#N)cc3C(F)(F)F)C2)n1";"LQHDJQIMETZMPH-ZBFHGGJFSA-N"
"CHEMBL1236936";"CINACIGUAT";"BAY 58-2667|CINACIGUAT|Cinaciguat";"Small molecule";"2.0";"565.71";"5";"11";"7.05";"87.07";"4";"2";"2";"17";"N";"0.13";"3.47";"9.78";"5.18";"2.47";"4";"MOL";"0";"42";"6";"2";"2";"565.2828";"-0.46";"ZWITTERION";"C36H39NO5";"O=C(O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1";"WPYWMXNXEZFMAK-UHFFFAOYSA-N"
"CHEMBL2110756";"MITEMCINAL";"MITEMCINAL";"Small molecule";"2.0";"755.99";"";"";"4.53";"151.68";"13";"2";"2";"9";"N";"0.32";"12.63";"9.63";"4.90";"2.68";"0";"MOL";"0";"53";"13";"2";"2";"755.4820";"1.58";"BASE";"C40H69NO12";"CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@]2(C)CC(C)=C(O2)[C@H](C)C(=O)[C@]1(C)OC";"BELMMAAWNYFCGF-PZXAHSFZSA-N"
"CHEMBL1201261";"TYROPANOIC ACID";"TYROPANIC ACID|TYROPANOIC ACID|Tyropanoate|Tyropanoic Acid";"Small molecule";"4.0";"641.02";"";"";"4.89";"66.40";"2";"2";"1";"7";"N";"0.42";"2.52";"None";"6.21";"2.70";"1";"MOL";"0";"22";"4";"2";"1";"640.8421";"-0.11";"ACID";"C15H18I3NO3";"CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)O)c1I";"YMOXVLQZFAUUKI-UHFFFAOYSA-N"
"CHEMBL1200543";"ANILERIDINE PHOSPHATE";"ANILERIDINE PHOSPHATE|Anileridine phosphate|LERITINE|LERITINE PHOSPHATE";"Small molecule";"4.0";"450.47";"";"";"3.41";"55.56";"4";"1";"0";"6";"N";"0.64";"None";"8.88";"3.64";"2.15";"2";"MOL";"0";"26";"4";"2";"0";"352.2151";"-0.66";"BASE";"C22H31N2O6P";"CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1.O=P(O)(O)O";"FLQCEKVTYABVSH-UHFFFAOYSA-N"
"CHEMBL477278";"O-(2-FLUOROETHYL)-L-TYROSINE F-18";"(18F)FLUOROETHYLTYROSINE|18F-FET|2-FLUOROETHYLTYROSINE F-18|FET F-18|FLUOROETHYL-L-TYROSINE (18F)|FLUOROETHYLTYROSINE F-18|J1.857.391A|O-(2-FLUOROETHYL)-L-TYROSINE F-18";"Small molecule";"2.0";"226.24";"19";"90";"0.99";"72.55";"3";"2";"0";"6";"N";"0.76";"1.93";"9.47";"-1.14";"-1.14";"1";"MOL";"0";"16";"4";"3";"0";"227.0958";"-0.02";"ZWITTERION";"C11H14FNO3";"N[C@@H](Cc1ccc(OCC[18F])cc1)C(=O)O";"QZZYPHBVOQMBAT-LRAGLOQXSA-N"
"CHEMBL1201";"THIOTHIXENE";"(Z)-THIOTHIXENE|CIS-THIOTHIXENE|CP-12252-1|NSC-108165|Navane|ORBINAMON|P-4657 B|P-4657B|THIOTHIXENE|THIOTHIXENE CIS-ISOMER|TIOTIXENE";"Small molecule";"4.0";"443.64";"44";"121";"3.47";"43.86";"5";"0";"0";"5";"N";"0.60";"None";"8.16";"3.36";"2.54";"2";"MOL";"0";"30";"5";"0";"0";"443.1701";"-1.31";"NEUTRAL";"C23H29N3O2S2";"CN1CCN(CC/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1";"GFBKORZTTCHDGY-UWVJOHFNSA-N"
"CHEMBL4078588";"MK-7622";"MK-7622|MK7622";"Small molecule";"2.0";"399.49";"23";"59";"4.32";"68.01";"5";"1";"0";"3";"N";"0.52";"None";"6.04";"3.67";"3.65";"4";"MOL";"0";"30";"5";"1";"0";"399.1947";"0.07";"NEUTRAL";"C25H25N3O2";"Cc1ccc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c3ccccc23)cn1";"JUVQLZBJFOGEEO-GOTSBHOMSA-N"
"CHEMBL220808";"SARIZOTAN";"EMD-77697|SARIZOTAN";"Small molecule";"3.0";"348.42";"8";"10";"4.37";"34.15";"3";"1";"0";"5";"N";"0.74";"None";"8.86";"4.29";"2.82";"3";"MOL";"0";"26";"3";"1";"0";"348.1638";"-0.72";"BASE";"C22H21FN2O";"Fc1ccc(-c2cncc(CNC[C@H]3CCc4ccccc4O3)c2)cc1";"HKFMQJUJWSFOLY-OAQYLSRUSA-N"
"CHEMBL1200828";"CYCRIMINE HYDROCHLORIDE";"CYCRIMINE HCL|CYCRIMINE HYDROCHLORIDE|Cycrimine hydrochloride|NSC-169452|Pagitane";"Small molecule";"4.0";"323.91";"";"";"3.94";"23.47";"2";"1";"0";"5";"N";"0.89";"13.84";"9.32";"3.79";"1.87";"1";"MOL";"0";"21";"2";"1";"0";"287.2249";"-0.45";"BASE";"C19H30ClNO";"Cl.OC(CCN1CCCCC1)(c1ccccc1)C1CCCC1";"WBCWFMFZMRFRLT-UHFFFAOYSA-N"
"CHEMBL2336325";"VISTUSERTIB";"AZD-2014|AZD2014|VISTUSERTIB";"Small molecule";"2.0";"462.55";"324";"371";"2.50";"92.71";"8";"1";"0";"4";"N";"0.63";"None";"2.00";"3.53";"3.53";"3";"MOL";"0";"34";"9";"1";"0";"462.2379";"-1.02";"NEUTRAL";"C25H30N6O3";"CNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1";"JUSFANSTBFGBAF-IRXDYDNUSA-N"
"CHEMBL4297500";"TRO-40303";"TRO 40303|TRO-40303|TRO40303";"Small molecule";"2.0";"405.67";"";"";"6.91";"52.82";"3";"2";"1";"8";"N";"0.34";"11.48";"2.58";"6.99";"6.99";"0";"MOL";"0";"29";"3";"2";"1";"405.3607";"2.00";"NEUTRAL";"C26H47NO2";"CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC/C(=N\O)[C@](C)(CCCO)[C@H]3CC[C@]12C";"OBKBVSFXEIFOMS-YVABUZGXSA-N"
"CHEMBL1206232";"FOSBRETABULIN";"COMBRETASTATIN A-4 PHOSPHATE|COMBRETASTATIN A4 PHOSPHATE|FOSBRETABULIN|PHOSBRETABULIN";"Small molecule";"3.0";"396.33";"16";"28";"3.36";"103.68";"6";"2";"0";"8";"N";"0.52";"1.62";"None";"2.72";"-0.51";"2";"MOL";"0";"27";"8";"2";"0";"396.0974";"0.65";"ACID";"C18H21O8P";"COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)(O)O";"WDOGQTQEKVLZIJ-WAYWQWQTSA-N"
"CHEMBL2105665";"ELACYTARABINE";"CP 4055|CP-4055|ELACYTARABINE|P-4055";"Small molecule";"3.0";"507.67";"";"";"4.03";"136.90";"9";"3";"1";"18";"N";"0.15";"12.56";"None";"4.65";"4.65";"1";"MOL";"0";"36";"9";"4";"1";"507.3308";"1.17";"NEUTRAL";"C27H45N3O6";"CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O";"FLFGNMFWNBOBGE-FNNZEKJRSA-N"
"CHEMBL1084430";"INARIGIVIR";"INARIGIVIR|ORI-9020|SB-40";"Small molecule";"2.0";"587.51";"6";"11";"-1.05";"228.16";"16";"5";"2";"9";"N";"0.15";"0.97";"4.94";"-4.06";"-2.99";"3";"MOL";"0";"39";"17";"5";"2";"587.1199";"0.95";"ACID";"C20H26N7O10PS";"CO[C@@H]1[C@H](OP(=O)(S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O";"LYMICVBGNUEHGE-FUQPUAIBSA-N"
"CHEMBL1208155";"ELAGOLIX";"ELAGOLIX|Elagolix|NBI-56418";"Small molecule";"4.0";"631.60";"2";"4";"5.54";"102.56";"7";"2";"2";"12";"N";"0.16";"3.86";"9.04";"3.14";"3.14";"4";"MOL";"0";"45";"8";"2";"2";"631.2106";"-0.80";"ZWITTERION";"C32H30F5N3O5";"COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F";"HEAUOKZIVMZVQL-VWLOTQADSA-N"
"CHEMBL1200625";"STRONTIUM CHLORIDE SR 89";"89SR|Metastron|SMS-2PA|SMS2PA|STRONTIUM (89 SR) CHLORIDE|STRONTIUM (89SR) CHLORIDE|STRONTIUM 89 CHLORIDE|STRONTIUM CHLORIDE SR 89|STRONTIUM CHLORIDE SR-89|STRONTIUM CHLORIDE, SR-89|STRONTIUM-89 CHLORIDE|Strontium (89Sr) Chloride";"Small molecule";"4.0";"159.81";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"157.8433";"None";"None";"Cl2Sr";"[89Sr+2].[Cl-].[Cl-]";"AHBGXTDRMVNFER-FCHARDOESA-L"
"CHEMBL1200768";"CEFTAZIDIME SODIUM";"CEFTAZIDIME SODIUM|Ceftazidime sodium";"Small molecule";"4.0";"568.57";"";"";"-1.30";"191.22";"11";"3";"2";"9";"N";"0.15";"2.51";"3.94";"-4.16";"-6.94";"2";"MOL";"0";"37";"13";"4";"2";"546.0991";"0.12";"ACID";"C22H21N6NaO7S2";"CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)[O-].[Na+]";"JEEWDSDYUSEQML-ROMZVAKDSA-M"
"CHEMBL1640";"TRYPAN BLUE";"BENZAMINE BLUE|BENZO BLUE|C.I. 23850|C.I. DIRECT BLUE 14|CONGO BLUE|DIAMINE BLUE|DIANIL BLUE|MEMBRANEBLUE|NAPHTHYLAMINE BLUE|NIAGARA BLUE|NSC-11247|TRYPAN BLUE|Trypan blue|VISIONBLUE|Visionblue";"Small molecule";"4.0";"960.82";"6";"13";"6.67";"359.42";"16";"8";"4";"9";"N";"0.04";"-3.90";"2.38";"1.13";"-3.61";"6";"MOL";"0";"58";"20";"10";"4";"872.0546";"-0.25";"ACID";"C34H24N6Na4O14S4";"Cc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])cc(N)c4c3O)c(C)c2)ccc1/N=N/c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(N)c2c1O.[Na+].[Na+].[Na+].[Na+]";"GLNADSQYFUSGOU-GPTZEZBUSA-J"
"CHEMBL2354444";"PIRARUBICIN";"ADRIAMYCIN, TETRAHYDROPYRANYL|PIRARUBICIN|THEPRUBICIN|THP-ADM";"Small molecule";"3.0";"627.64";"30";"95";"1.55";"204.30";"13";"5";"2";"7";"N";"0.24";"7.99";"9.01";"2.05";"1.67";"2";"MOL";"0";"45";"13";"6";"3";"627.2316";"1.51";"BASE";"C32H37NO12";"COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1";"KMSKQZKKOZQFFG-YXRRJAAWSA-N"
"CHEMBL1863513";"INGENOL MEBUTATE";"AGN 204332|INGENOL MEBUTATE|PEP-005|PEP005|PICATO";"Small molecule";"4.0";"430.54";"15";"78";"2.33";"104.06";"6";"3";"0";"3";"N";"0.36";"12.13";"None";"2.51";"2.51";"0";"MOL";"0";"31";"6";"3";"0";"430.2355";"3.62";"NEUTRAL";"C25H34O6";"C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C";"VDJHFHXMUKFKET-WDUFCVPESA-N"
"CHEMBL4297492";"GSK-2245035";"GSK-2245035|GSK2245035";"Small molecule";"2.0";"390.53";"";"";"2.93";"102.06";"7";"2";"0";"10";"N";"0.60";"12.34";"9.94";"3.78";"1.28";"2";"MOL";"0";"28";"8";"3";"0";"390.2743";"-0.72";"BASE";"C20H34N6O2";"CCC[C@H](C)Oc1nc(N)c2[nH]c(=O)n(CCCCCN3CCCCC3)c2n1";"LFMPVTVPXHNXOT-HNNXBMFYSA-N"
"CHEMBL2104404";"EMODEPSIDE";"BAY 44-4400|BAY-44-4400|EMODEPSIDE|PF 1022-221|PF-1022-221";"Small molecule";"2.0";"1119.41";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1118.6515";"None";"None";"C60H90N6O14";"CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C";"ZMQMTKVVAMWKNY-YSXLEBCMSA-N"
"CHEMBL439338";"ABT-925";"A-437203|ABT-925";"Small molecule";"2.0";"456.54";"4";"5";"3.59";"78.27";"8";"1";"0";"6";"N";"0.40";"12.07";"7.27";"5.66";"5.42";"2";"MOL";"0";"31";"7";"1";"0";"456.1919";"-1.89";"NEUTRAL";"C20H27F3N6OS";"CC(C)(C)c1nc(N2CCN(CCCSc3nccc(O)n3)CC2)cc(C(F)(F)F)n1";"KXVAICSRMHXLJN-UHFFFAOYSA-N"
"CHEMBL4297603";"DEUTIVACAFTOR";"CTP-656|D9-IVACAFTOR|DEUTIVACAFTOR|IVACAFTOR D9|VX-561";"Small molecule";"3.0";"401.55";"";"";"5.08";"82.19";"3";"3";"1";"2";"N";"0.57";"9.66";"None";"5.76";"5.76";"3";"MOL";"0";"29";"5";"3";"1";"392.2100";"-0.22";"NEUTRAL";"C24H28N2O3";"[2H]C([2H])([2H])C(c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O)(C([2H])([2H])[2H])C([2H])([2H])[2H]";"PURKAOJPTOLRMP-ASMGOKTBSA-N"
"CHEMBL412873";"SPARTEINE";"SPARTEINE|Sparteine";"Small molecule";"4.0";"234.39";"109";"774";"2.35";"6.48";"2";"0";"0";"0";"Y";"0.63";"None";"9.16";"2.03";"0.04";"0";"MOL";"0";"17";"2";"0";"0";"234.2096";"0.61";"BASE";"C15H26N2";"C1CCN2C[C@H]3C[C@H](CN4CCCC[C@@H]34)[C@H]2C1";"SLRCCWJSBJZJBV-TUVASFSCSA-N"
"CHEMBL275638";"FLAVONE";"2-PHENYL-.GAMMA.-BENZOPYRONE|2-PHENYL-1,4-BENZOPYRONE|ASMACORIL|CHROMOCOR|CROMARIL|CROMARILE|FLAVONE|NSC-19028";"Small molecule";"2.0";"222.24";"116";"331";"3.46";"30.21";"2";"0";"0";"1";"N";"0.63";"None";"None";"2.97";"2.97";"3";"MOL";"0";"17";"2";"0";"0";"222.0681";"0.29";"NEUTRAL";"C15H10O2";"O=c1cc(-c2ccccc2)oc2ccccc12";"VHBFFQKBGNRLFZ-UHFFFAOYSA-N"
"CHEMBL575060";"GLUTAMIC ACID";"E 620|E-620|E620|FEMA NO. 3285|GLUTAMIC ACID|GLUTAMIC ACID, L-|GLUTAMIDEX|INS NO.620|INS-620|L-2-AMINO-PENTANEDIOIC ACID|L-ALPHA-AMINOGLUTARIC ACID|L-GLUTAMIC ACID|L-Glutamate|NSC-143503";"Small molecule";"3.0";"147.13";"97";"522";"-0.74";"100.62";"3";"3";"0";"4";"N";"0.49";"1.88";"9.54";"-3.24";"-6.18";"0";"MOL";"0";"10";"5";"4";"0";"147.0532";"1.32";"ZWITTERION";"C5H9NO4";"N[C@@H](CCC(=O)O)C(=O)O";"WHUUTDBJXJRKMK-VKHMYHEASA-N"
"CHEMBL273264";"NAFAMOSTAT";"NAFAMOSTAT";"Small molecule";"3.0";"347.38";"26";"61";"2.65";"138.07";"4";"5";"0";"4";"N";"0.21";"None";"11.32";"2.52";"-0.28";"3";"MOL";"0";"26";"7";"7";"1";"347.1382";"-0.39";"BASE";"C19H17N5O2";"N=C(N)Nc1ccc(C(=O)Oc2ccc3cc(C(=N)N)ccc3c2)cc1";"MQQNFDZXWVTQEH-UHFFFAOYSA-N"
"CHEMBL2435707";"SQUARIC ACID DIBUTYL ESTER";"DIBUTYL SQUARATE|NSC-113489|SQUARIC ACID DIBUTYL ESTER|SQUARIC ACID DIBUTYLESTER|SQX-770|SQX770";"Small molecule";"2.0";"226.27";"5";"6";"1.64";"52.60";"4";"0";"0";"8";"N";"0.50";"None";"None";"2.64";"2.64";"1";"MOL";"0";"16";"4";"0";"0";"226.1205";"0.02";"None";"C12H18O4";"CCCCOc1c(OCCCC)c(=O)c1=O";"XBRWELTXMQSEIN-UHFFFAOYSA-N"
"CHEMBL4779850";"ANISODINE HYDROBROMIDE";"ANISODINE HYDROBROMIDE|J3.145.635E";"Small molecule";"3.0";"319.36";"";"";"0.02";"82.53";"6";"2";"0";"4";"N";"0.60";"10.96";"6.95";"0.30";"0.17";"1";"MOL";"0";"23";"6";"2";"0";"319.1420";"1.41";"NEUTRAL";"C17H21NO5";"CN1C2CC(OC(=O)C(O)(CO)c3ccccc3)CC1C1OC12";"JEJREKXHLFEVHN-UHFFFAOYSA-N"
"CHEMBL2105950";"AMOXICILLIN SODIUM";"AMOXICILLIN SODIUM|AMOXICILLIN SODIUM SALT|AMOXYCILLIN (AS SODIUM)|BRL-2333AB-B|SODIUM AMOXICILLIN";"Small molecule";"4.0";"387.39";"1";"1";"0.02";"132.96";"6";"4";"0";"4";"N";"0.55";"3.23";"7.22";"-2.31";"-2.67";"1";"MOL";"0";"25";"8";"5";"0";"365.1045";"0.94";"ACID";"C16H18N3NaO5S";"CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)[O-].[Na+]";"BYHDFCISJXIVBV-YWUHCJSESA-M"
"CHEMBL1265";"ADAPALENE";"ADAPALENE|CD 271|CD-271|Differin";"Small molecule";"4.0";"412.53";"49";"168";"6.68";"46.53";"2";"1";"1";"4";"N";"0.52";"3.99";"None";"6.46";"3.29";"3";"MOL";"0";"31";"3";"1";"1";"412.2038";"0.10";"ACID";"C28H28O3";"COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2";"LZCDAPDGXCYOEH-UHFFFAOYSA-N"
"CHEMBL13";"METOPROLOL";"(RS)-METOPROLOL|BEATROLOL|CGP-2175|DL-METOPROLOL|Lopressidone|METOPROLOL|METOPROLOL SLOW RELEASE|Metoprolol|SEROKEN|Toprol-XL";"Small molecule";"4.0";"267.37";"152";"1447";"1.61";"50.72";"4";"2";"0";"9";"N";"0.71";"None";"9.67";"1.76";"-0.47";"1";"MOL";"0";"19";"4";"2";"0";"267.1834";"-0.38";"BASE";"C15H25NO3";"COCCc1ccc(OCC(O)CNC(C)C)cc1";"IUBSYMUCCVWXPE-UHFFFAOYSA-N"
"CHEMBL1201335";"GLYCOPYRRONIUM";"GLYCOPYRROLATE CATION|GLYCOPYRROLATE ION|GLYCOPYRRONIUM|GLYCOPYRRONIUM CATION|GLYCOPYRRONIUM ION|GLYCOPYRRONIUM, ERYTHRO-";"Small molecule";"4.0";"318.44";"11";"24";"2.46";"46.53";"3";"1";"0";"4";"N";"0.69";"11.53";"None";"-1.41";"-1.41";"1";"MOL";"0";"23";"4";"1";"0";"318.2064";"0.36";"NEUTRAL";"C19H28NO3+";"C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1";"ANGKOCUUWGHLCE-UHFFFAOYSA-N"
"CHEMBL3545391";"ORG-34517";"ORG 34517|ORG-34517|ORG34517|PT-150|PT150|SCH 900636|SCH-900636";"Small molecule";"2.0";"430.54";"";"";"5.07";"55.76";"4";"1";"1";"1";"N";"0.63";"12.87";"None";"4.65";"4.65";"1";"MOL";"0";"32";"4";"1";"1";"430.2144";"1.57";"NEUTRAL";"C28H30O4";"CC#C[C@]1(O)CCC2C3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc4c(c3)OCO4)C[C@@]21C";"DFELGYQKEOCHOA-RBXNTRDFSA-N"
"CHEMBL117348";"FOLITIXORIN";"5,10-METHYLENETETRAFOLATE|FOLITIXORIN";"Small molecule";"3.0";"457.45";"5";"19";"-0.52";"193.98";"9";"6";"1";"7";"N";"0.31";"3.24";"5.29";"-2.17";"-7.13";"2";"MOL";"0";"33";"13";"7";"2";"457.1710";"-0.06";"ACID";"C20H23N7O6";"Nc1nc(=O)c2c([nH]1)NCC1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)CN21";"QYNUQALWYRSVHF-ABLWVSNPSA-N"
"CHEMBL2145077";"IVABRADINE HYDROCHLORIDE";"AMG 998|AMG-998|CORLENTOR|Corlanor|IVABRADINE|IVABRADINE HCL|IVABRADINE HYDROCHLORIDE|Procoralan|S 16257|S-16257-2";"Small molecule";"4.0";"505.06";"4";"15";"3.31";"60.47";"6";"0";"0";"10";"N";"0.53";"None";"9.37";"2.72";"0.76";"2";"MOL";"0";"34";"7";"0";"0";"468.2624";"-0.24";"BASE";"C27H37ClN2O5";"COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2.Cl";"HLUKNZUABFFNQS-ZMBIFBSDSA-N"
"CHEMBL43064";"CINNARIZINE";"516 MD|516-MD|APLACTAN|APLEXAL|ARTATE|CARECIN|CEREBOLAN|CEREPAR|CINAPERAZINE|CINARIZINE|CINAZYN|CINNACET|CINNAGERON|CINNARIZINE|CINNIPIRINE|CORATHIEM|DENAPOL|DIMITRON|EGLEN|FOLCODAL|GIGANTEN|GLANIL|HILACTAN|IXERTOL|KATOSERAN|LABYRIN|MARZINE R.F.|MIDRONAL|MITRONAL|MYLAN TRAVEL SICKNESS|NSC-758400|OLAMIN|PROCESSINE|R 1575|R 516|R-1575|R-516|SEDATROMIN|SEPAN|SIPTAZIN|SPADERIZINE|STUGERON|STUGERON FTE|STUNARONE|STUTGERON|STUTGIN|Stugeron";"Small molecule";"4.0";"368.52";"157";"667";"5.11";"6.48";"2";"0";"1";"6";"N";"0.60";"None";"8.10";"5.88";"5.10";"3";"MOL";"0";"28";"2";"0";"1";"368.2252";"-0.74";"NEUTRAL";"C26H28N2";"C(=C/c1ccccc1)\CN1CCN(C(c2ccccc2)c2ccccc2)CC1";"DERZBLKQOCDDDZ-JLHYYAGUSA-N"
"CHEMBL94454";"MIZOLASTINE";"MIZOLASTINE|MIZOLLEN";"Small molecule";"4.0";"432.50";"18";"57";"3.41";"70.05";"6";"1";"0";"5";"N";"0.52";"8.08";"5.63";"3.73";"3.65";"4";"MOL";"0";"32";"7";"1";"0";"432.2074";"-1.60";"NEUTRAL";"C24H25FN6O";"CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1";"PVLJETXTTWAYEW-UHFFFAOYSA-N"
"CHEMBL368347";"(+)-SECOISOLARICIRESINOL";"(+)-SECOISOLARICIRESINOL|Secoisolariciresinol";"Small molecule";"2.0";"362.42";"41";"101";"2.12";"99.38";"6";"4";"0";"9";"N";"0.55";"9.96";"None";"2.33";"2.33";"2";"MOL";"0";"26";"6";"4";"0";"362.1729";"0.77";"NEUTRAL";"C20H26O6";"COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O";"PUETUDUXMCLALY-HOTGVXAUSA-N"
"CHEMBL558752";"RAF-265";"CHIR-265|NVP-RAF265|RAF 265|RAF-265|RAF265";"Small molecule";"2.0";"518.42";"487";"1131";"6.93";"80.65";"6";"2";"2";"5";"N";"0.25";"9.28";"7.21";"5.86";"5.63";"5";"MOL";"0";"37";"7";"2";"2";"518.1290";"-1.11";"NEUTRAL";"C24H16F6N6O";"Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21";"YABJJWZLRMPFSI-UHFFFAOYSA-N"
"CHEMBL2103875";"TRAMETINIB";"GSK-1120212|GSK1120212|JTP 74057|JTP-74057|MEKINIST|TMT-212|TMT212|TRAMETINIB";"Small molecule";"4.0";"615.40";"327";"459";"3.94";"107.13";"8";"2";"1";"5";"N";"0.33";"12.60";"None";"3.18";"3.18";"4";"MOL";"0";"37";"9";"2";"1";"615.0779";"-1.57";"NEUTRAL";"C26H23FIN5O4";"CC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1";"LIRYPHYGHXZJBZ-UHFFFAOYSA-N"
"CHEMBL1200928";"ZINC ACETATE";"E650|Galzin|NPC-02|NSC-75801|ZINC ACETATE DIHYDRATE|ZINC ACETATE HYDRATE|Zinc acetate";"Small molecule";"4.0";"183.48";"2";"5";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"181.9558";"None";"None";"C4H6O4Zn";"CC(=O)[O-].CC(=O)[O-].[Zn+2]";"DJWUNCQRNNEAKC-UHFFFAOYSA-L"
"CHEMBL1200474";"DEMECLOCYCLINE HYDROCHLORIDE";"DECLOSTATIN|DEMECLOCYCLINE HCL|DEMECLOCYCLINE HYDROCHLORIDE|DEMETHYLCHLORTETRACYCLINE HYDROCHLORIDE|Declomycin|LEDERMYCIN|NSC-756708";"Small molecule";"4.0";"501.32";"37";"70";"0.26";"181.62";"9";"6";"1";"2";"N";"0.33";"2.59";"8.54";"-3.17";"-3.61";"1";"MOL";"0";"32";"10";"7";"1";"464.0986";"1.56";"ZWITTERION";"C21H22Cl2N2O8";"CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12.Cl";"GVSJQNRGSCOSNJ-KBHRXELFSA-N"
"CHEMBL6622";"ISOSORBIDE DINITRATE";"ANGITAK|C01DA08|CARVASIN|CEDOCARD|CEDOCARD RET|CEDOCARD-10|CEDOCARD-20|CEDOCARD-40|CEDOCARD-5|DILATRATE-SR|DILUTED ISOSORBIDE DINITRATE|DILUTED ISOSORBIDE DINITRATE RS|DILUTED-ISOSORBIDE DINITRATE|Dilatrate|IMTACK|ISO MACK|ISOCARD|ISOKET 10|ISOKET 20|ISOKET 5|ISOKET RET 20|ISOKET RET 40|ISOMANNIDE DINITRATE|ISOMANNIDE-DINITRATE|ISORDIL TEMBIDS|ISOSORBIDE DINITRATE|ISOSORBIDE DINITRATE, DILUTED|ISOSORBIDE DINITRATE, DILUTED-|ISOSORBIDI DINITRAS DILUTES|ISOSORBIDI DINITRAS DILUTUS|Isordil|JERIDIN|NSC-80038|SONI-SLO|SORBICHEW|SORBID SA|SORBID-20 SA|SORBID-40 SA|SORBIDE NITRATE|SORBIDILAT|Sorbitrate|VASCARDIN";"Small molecule";"4.0";"236.14";"29";"114";"-1.06";"123.20";"8";"0";"0";"4";"N";"0.45";"None";"None";"-0.01";"-0.01";"0";"MOL";"0";"16";"10";"0";"0";"236.0281";"-0.02";"NEUTRAL";"C6H8N2O8";"O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]";"MOYKHGMNXAOIAT-JGWLITMVSA-N"
"CHEMBL95889";"BETAINE";"ABROMINE|BETAINE|BETAINE ANHYDROUS|BETAINE, ANHYDROUS|Betaine|Betaine, anhydrous|CYSTADANE|Cystadane|FEMA NO. 4223|NSC-166511";"Small molecule";"4.0";"118.16";"2";"3";"-0.22";"37.30";"1";"1";"0";"2";"Y";"0.51";"2.26";"None";"-4.49";"-3.72";"0";"MOL";"0";"8";"3";"1";"0";"118.0863";"0.88";"ACID";"C5H12NO2+";"C[N+](C)(C)CC(=O)O";"KWIUHFFTVRNATP-UHFFFAOYSA-O"
"CHEMBL3694493";"VIPOGLANSTAT";"GS-248|VIPOGLANSTAT";"Small molecule";"2.0";"678.53";"1";"1";"7.78";"97.28";"6";"3";"2";"9";"N";"0.20";"13.44";"5.54";"7.31";"7.30";"3";"MOL";"-1";"45";"8";"3";"2";"677.1959";"-1.33";"NEUTRAL";"C30H34Cl2F5N5O3";"Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)N[C@H]3CC[C@H](C(F)(F)F)CC3)c(OCC(F)F)cc21";"PFORUFFGGNOLPJ-QAQDUYKDSA-N"
"CHEMBL105318";"ALOVUDINE";"ALOVUDINE|CL 184,824|CL 184824|CL-184,824|CL-184824|NSC-140025";"Small molecule";"2.0";"244.22";"27";"112";"-0.54";"84.32";"5";"2";"0";"2";"N";"0.73";"10.11";"None";"-0.23";"-0.23";"1";"MOL";"0";"17";"6";"2";"0";"244.0859";"0.51";"NEUTRAL";"C10H13FN2O4";"Cc1cn([C@H]2C[C@H](F)[C@@H](CO)O2)c(=O)[nH]c1=O";"UXCAQJAQSWSNPQ-XLPZGREQSA-N"
"CHEMBL3545040";"AZD7009";"AZD7009";"Small molecule";"2.0";"446.55";"";"";"1.21";"107.29";"8";"2";"0";"8";"N";"0.61";"None";"6.88";"1.50";"1.39";"1";"MOL";"0";"32";"9";"2";"0";"446.2529";"-1.06";"NEUTRAL";"C23H34N4O5";"CC(C)(C)OC(=O)NCCN1CC2CN(C[C@H](O)COc3ccc(C#N)cc3)CC(C1)O2";"JRHUUZPSMQIWBQ-PELRDEGISA-N"
"CHEMBL3545211";"SR16234";"";"Small molecule";"2.0";"505.74";"";"";"7.43";"41.93";"4";"1";"2";"9";"N";"0.38";"10.34";"9.03";"7.18";"5.73";"2";"MOL";"0";"37";"4";"1";"2";"505.3556";"1.02";"BASE";"C33H47NO3";"CCN(CC)Cc1ccc(OCC[C@H]2CCC3C4C(CC[C@@]32C)c2ccc(O)cc2C[C@H]4C)c(OC)c1";"OHCPNHFLPCVWRG-YQOGLFJVSA-N"
"CHEMBL2105740";"SITAXENTAN SODIUM";"SITAXENTAN SODIUM|SITAXSENTAN SODIUM|SITAXSENTAN SODIUM SALT|TBC-11251 SODIUM|TBC-11251NA|TBC-11251Z|THELIN";"Small molecule";"4.0";"476.90";"2";"4";"3.96";"107.73";"8";"1";"0";"6";"N";"0.56";"6.89";"0.75";"3.09";"2.60";"3";"MOL";"0";"29";"8";"1";"0";"454.0060";"-1.45";"NEUTRAL";"C18H14ClN2NaO6S2";"Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)[N-]c1onc(C)c1Cl)OCO2.[Na+]";"MDTNUYUCUYPIHE-UHFFFAOYSA-N"
"CHEMBL1106";"EPINASTINE";"EPINASTINE|Elestat|Epinastine|PURIVIST|WAL-801";"Small molecule";"4.0";"249.32";"18";"48";"2.47";"41.62";"3";"1";"0";"0";"Y";"0.78";"None";"8.77";"3.07";"1.73";"2";"MOL";"0";"19";"3";"2";"0";"249.1266";"-0.08";"BASE";"C16H15N3";"NC1=NCC2c3ccccc3Cc3ccccc3N12";"WHWZLSFABNNENI-UHFFFAOYSA-N"
"CHEMBL1569487";"LORNOXICAM";"CTX|LORCAM|LORNOXICAM|NSC-759620|RO 13-9297|RO-13-9297|RO-139297|XEFO";"Small molecule";"4.0";"371.83";"18";"1462";"2.30";"99.60";"6";"2";"0";"2";"N";"0.84";"1.82";"4.22";"0.64";"-1.14";"2";"MOL";"0";"23";"7";"2";"0";"370.9801";"-1.42";"ACID";"C13H10ClN3O4S2";"CN1C(C(=O)Nc2ccccn2)=C(O)c2sc(Cl)cc2S1(=O)=O";"WLHQHAUOOXYABV-UHFFFAOYSA-N"
"CHEMBL1086";"DIBUCAINE";"CINCHOCAINE|DIBUCAINE|Dibucaine|NSC-159055|Nupercainal";"Small molecule";"4.0";"343.47";"41";"126";"3.49";"54.46";"4";"1";"0";"10";"N";"0.67";"None";"9.04";"3.70";"2.05";"2";"MOL";"0";"25";"5";"1";"0";"343.2260";"-1.53";"BASE";"C20H29N3O2";"CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1";"PUFQVTATUTYEAL-UHFFFAOYSA-N"
"CHEMBL215645";"RIVASTIGMINE TARTRATE";"ENA 713|EXELON|RIVASTIGMINE ACTAVIS|RIVASTIGMINE BITARTRATE|RIVASTIGMINE HYDROGEN TARTRATE|RIVASTIGMINE HYDROGENTARTRATE|RIVASTIGMINE TARTRATE|Rivastigmine Tartrate|SDZ-ENA 713";"Small molecule";"4.0";"400.43";"7";"7";"2.76";"32.78";"3";"0";"0";"4";"N";"0.82";"None";"8.80";"2.41";"1.00";"1";"MOL";"0";"18";"4";"0";"0";"250.1681";"-0.98";"BASE";"C18H28N2O8";"CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1.O=C(O)C(O)C(O)C(=O)O";"GWHQHAUAXRMMOT-MERQFXBCSA-N"
"CHEMBL816";"ETHYLENEDIAMINE";"EDAMINE|ETHYLENE DIAMINE|ETHYLENEDIAMINE";"Small molecule";"3.0";"60.10";"14";"32";"-1.10";"52.04";"2";"2";"0";"1";"Y";"0.40";"None";"9.69";"-1.42";"-3.78";"0";"MOL";"0";"4";"2";"4";"0";"60.0687";"0.34";"BASE";"C2H8N2";"NCCN";"PIICEJLVQHRZGT-UHFFFAOYSA-N"
"CHEMBL16080";"TRICHLOROETHANE";".ALPHA.-TRICHLOROETHANE|1,1,1-TCE|1,1,1-Trichloro-Ethane|1,1,1-Trichloroethane|ALPHA-T|CHLOROTHENE|CLEANITE|GENKLENE LB|NSC-9367|RCRA-U226|SOLVENT 111|TRICHLOROETHANE|TRICHLOROETHANE (MIXED ISOMERS)|TRICHLOROETHANES|UN-2831";"Small molecule";"4.0";"133.41";"7";"17";"2.38";"0.00";"0";"0";"0";"0";"Y";"0.45";"None";"None";"2.08";"2.08";"0";"MOL";"0";"5";"0";"0";"0";"131.9300";"-0.15";"None";"C2H3Cl3";"CC(Cl)(Cl)Cl";"UOCLXMDMGBRAIB-UHFFFAOYSA-N"
"CHEMBL4279455";"LAROTAXEL";"LAROTAXEL|XRP-9881|XRP9881";"Small molecule";"3.0";"831.91";"5";"12";"4.47";"210.29";"14";"3";"2";"9";"N";"0.18";"11.82";"None";"4.04";"4.04";"2";"MOL";"0";"60";"15";"3";"2";"831.3466";"1.77";"NEUTRAL";"C45H53NO14";"CC(=O)O[C@H]1C(=O)[C@]23C[C@H]2C[C@H]2OC[C@@]2(OC(C)=O)[C@H]3[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C";"DXOJIXGRFSHVKA-BZVZGCBYSA-N"
"CHEMBL1218";"RAMELTEON";"RAMELTEON|Rozerem|TAK-375|TAK375";"Small molecule";"4.0";"259.35";"47";"124";"2.57";"38.33";"2";"1";"0";"4";"N";"0.90";"None";"None";"2.57";"2.57";"1";"MOL";"0";"19";"3";"1";"0";"259.1572";"0.17";"NEUTRAL";"C16H21NO2";"CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3";"YLXDSYKOBKBWJQ-LBPRGKRZSA-N"
"CHEMBL1493";"FLAVOXATE";"BLADURIL|FLAVOXATE|Flavoxate";"Small molecule";"4.0";"391.47";"118";"787";"4.41";"59.75";"5";"0";"0";"5";"N";"0.60";"None";"7.29";"4.24";"3.98";"3";"MOL";"0";"29";"5";"0";"0";"391.1784";"-0.38";"NEUTRAL";"C24H25NO4";"Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O";"SPIUTQOUKAMGCX-UHFFFAOYSA-N"
"CHEMBL3989551";"LINCOMYCIN HYDROCHLORIDE";"ALBIOTIC|LINCOLNENSIN HYDROCHLORIDE|LINCOLNENSIN HYDROCHLORIDE MONOHYDRATE|LINCOMIX|LINCOMYCIN (AS HYDROCHLORIDE)|LINCOMYCIN HCL|LINCOMYCIN HYDROCHLORIDE|LINCOMYCIN HYDROCHLORIDE ANHDROUS|LINCOMYCIN HYDROCHLORIDE HYDRATE|LINCOMYCIN HYDROCHLORIDE MONOHYDRATE|LINCOMYCIN HYDROCHLORIDE USP|Lincocin|NSC-70731|NSC-757092";"Small molecule";"4.0";"461.02";"";"";"-0.86";"122.49";"8";"5";"0";"7";"N";"0.37";"12.37";"7.97";"-0.32";"-0.99";"0";"MOL";"0";"27";"8";"5";"0";"406.2138";"0.64";"NEUTRAL";"C18H37ClN2O7S";"CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1.Cl.O";"LFZGYTBWUHCAKF-DCNJEFSFSA-N"
"CHEMBL4297598";"LINRODOSTAT";"BMS 986205|BMS-986205|F 001287|F-001287|LINRODOSTAT|ONO 7701|ONO-7701";"Small molecule";"3.0";"410.92";"1";"1";"6.58";"41.99";"2";"1";"1";"4";"N";"0.53";"13.98";"4.17";"6.38";"6.38";"3";"MOL";"0";"29";"3";"1";"1";"410.1561";"-1.14";"NEUTRAL";"C24H24ClFN2O";"C[C@@H](C(=O)Nc1ccc(Cl)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1";"KRTIYQIPSAGSBP-KLAILNCOSA-N"
"CHEMBL5095251";"LY-3372689";"LY-3372689|LY3372689";"Small molecule";"2.0";"383.45";"";"";"2.50";"93.38";"8";"1";"0";"6";"N";"0.82";"7.91";"6.48";"1.61";"1.61";"2";"MOL";"0";"26";"8";"1";"0";"383.1427";"-1.80";"NEUTRAL";"C16H22FN5O3S";"CC(=O)Nc1nc(F)c(CN2CC[C@H](OCc3noc(C)n3)C[C@@H]2C)s1";"FRVXHWNHGWUTQO-CABZTGNLSA-N"
"CHEMBL5095375";"VOCIPROTAFIB";"PTPN11 INHIBITOR RMC-4630|RMC 4630|RMC-4630|RMC4630|SAR-442720|SAR442720|VOCIPROTAFIB";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095276";"FLAVOCOXID";"BAICALIN-CATECHIN MIXTURE|FLAVOCOXID|FLEXILERX|LIMBREL";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4802167";"BMS-770767";"BMS-770767";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4802182";"THR-18";"THR-18";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1457";"HYDROCODONE";"HYDROCODONE|Hydrocodone";"Small molecule";"4.0";"299.37";"19";"40";"1.93";"38.77";"4";"0";"0";"1";"N";"0.79";"None";"8.61";"1.96";"0.73";"1";"MOL";"0";"22";"4";"0";"0";"299.1521";"1.74";"BASE";"C18H21NO3";"COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314";"LLPOLZWFYMWNKH-CMKMFDCUSA-N"
"CHEMBL559";"DEXTROTHYROXINE";"Choloxin|D-THYROXINE|DEXTROTHYROXINE|Dextrothyroxine|Liotrix|Thyroxine";"Small molecule";"4.0";"776.87";"18";"45";"4.56";"92.78";"4";"3";"1";"5";"N";"0.39";"0.27";"9.43";"3.73";"3.44";"2";"MOL";"0";"24";"5";"4";"1";"776.6867";"0.60";"ZWITTERION";"C15H11I4NO4";"N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O";"XUIIKFGFIJCVMT-GFCCVEGCSA-N"
"CHEMBL3545341";"SAR-407899";"SAR-407899|SAR407899";"Small molecule";"2.0";"280.76";"2";"4";"1.66";"54.12";"3";"2";"0";"2";"Y";"0.84";"12.84";"9.82";"0.81";"-1.55";"2";"MOL";"0";"18";"4";"2";"0";"244.1212";"0.16";"BASE";"C14H17ClN2O2";"Cl.O=c1[nH]ccc2cc(OC3CCNCC3)ccc12";"KMNVOGVCCZNVNU-UHFFFAOYSA-N"
"CHEMBL499808";"CASPOFUNGIN";"CANCIDAS|CASPOFUNGIN|CASPOFUNGIN ACETATE|L-743,872|L-743872|MK-991";"Small molecule";"4.0";"1093.33";"128";"3332";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1092.6431";"None";"None";"C52H88N10O15";"CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O";"JYIKNQVWKBUSNH-OGZDCFRISA-N"
"CHEMBL3545094";"ELOCALCITOL";"BXL-628|Elocalcitol|Ro-26-9228";"Small molecule";"2.0";"440.67";"";"";"6.18";"60.69";"3";"3";"1";"7";"N";"0.41";"None";"None";"4.78";"4.78";"0";"MOL";"0";"32";"3";"3";"1";"440.3290";"2.42";"NEUTRAL";"C29H44O3";"C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@@H](C)C/C=C/C(O)(CC)CC)=CCC23)C[C@@H](O)C[C@@H]1O";"XDBOQJCMEXOPMU-BAHYQGKPSA-N"
"CHEMBL1201218";"CEFAMANDOLE NAFATE";"106223|Cefamandole nafate|Mandol";"Small molecule";"4.0";"490.52";"1";"1";"-0.04";"156.61";"11";"2";"1";"9";"N";"0.28";"3.10";"None";"0.42";"-3.04";"2";"MOL";"0";"33";"12";"2";"1";"490.0729";"-0.87";"ACID";"C19H18N6O6S2";"Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](OC=O)c3ccccc3)[C@H]2SC1";"RRJHESVQVSRQEX-SUYBPPKGSA-N"
"CHEMBL77";"ARTEMISIN";"4-HYDROXYSANTONIN|ARTEMISIN|GNF-Pf-5341";"Small molecule";"3.0";"282.34";"6";"13";"2.39";"53.99";"5";"0";"0";"0";"N";"0.50";"None";"None";"3.11";"3.11";"0";"MOL";"0";"20";"5";"0";"0";"282.1467";"3.84";"NEUTRAL";"C15H22O5";"C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1C32OO4";"BLUAFEHZUWYNDE-XRNKLDBLSA-N"
"CHEMBL3137691";"QUINUPRISTIN/DALFOPRISTIN";"QUINUPRISTIN/DALFOPRISTIN|Quinupristin/Dalfopristin|SYNERCID|Synercid";"Unknown";"4.0";"1713.10";"7";"38";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1711.8030";"None";"None";"C87H117N13O19S2";"CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C(=O)c3coc(n3)CC(=O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@@H](C)[C@@H](C(C)C)OC(=O)[C@@H]12.CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)[C@H](CS[C@@H]3CN4CCC3CC4)CN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O";"PPKJUHVNTMYXOD-PZGPJMECSA-N"
"CHEMBL2107797";"NORGESTREL";"DL-NORGESTREL|FH-122A|NORGESTREL|NSC-757251|OPILL|Ovrette|Prefest|Previfem|SH-70850|SH-850|Sprintec|Tri-Previfem|Tri-Sprintec|WY-3707";"Small molecule";"4.0";"312.45";"129";"306";"3.88";"37.30";"2";"1";"0";"1";"N";"0.75";"None";"None";"3.66";"3.66";"0";"MOL";"0";"23";"2";"1";"0";"312.2089";"1.84";"NEUTRAL";"C21H28O2";"C#CC1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC";"WWYNJERNGUHSAO-CULCCENASA-N"
"CHEMBL2023895";"HYDROXYSTILBAMIDINE ISETHIONATE";"HYDROXYSTILBAMIDINE ISETHIONATE|NSC-259242|OXISTILBAMIDINE ISETHIONATE";"Small molecule";"4.0";"532.60";"1";"3";"2.13";"119.97";"3";"5";"0";"4";"N";"0.33";"8.22";"12.14";"1.24";"-1.72";"2";"MOL";"0";"21";"5";"7";"1";"280.1324";"0.45";"BASE";"C20H28N4O9S2";"N=C(N)c1ccc(/C=C/c2ccc(C(=N)N)cc2O)cc1.O=S(=O)(O)CCO.O=S(=O)(O)CCO";"XVTQTNAKZYLTNZ-HFPMQDOPSA-N"
"CHEMBL4651002";"SAFUSIDENIB";"SAFUSIDENIB";"Small molecule";"2.0";"535.79";"";"";"7.56";"85.33";"5";"1";"2";"5";"N";"0.27";"3.56";"None";"6.87";"3.52";"4";"MOL";"0";"35";"6";"1";"2";"534.0316";"-0.62";"ACID";"C25H18Cl3FN2O4";"Cc1cn(C(=O)c2c(-c3c(Cl)cc(Cl)cc3Cl)noc2C(C)(C)F)c2cccc(/C=C/C(=O)O)c12";"BOOMBLZEOHXPPX-BQYQJAHWSA-N"
"CHEMBL4847106";"CC-90001";"CC-90001|CC90001";"Small molecule";"2.0";"321.43";"9";"19";"1.75";"113.16";"6";"4";"0";"4";"N";"0.67";"13.53";"5.77";"1.53";"1.52";"1";"MOL";"0";"23";"7";"5";"0";"321.2165";"-0.29";"NEUTRAL";"C16H27N5O2";"C[C@@H]1CC[C@@H](Nc2nc(NC(C)(C)C)ncc2C(N)=O)C[C@H]1O";"QBBRJRLJWXRSHQ-CKYFFXLPSA-N"
"CHEMBL2110562";"CHLORMERODRIN";"CHLORMERODRIN|CHLORMEROPRIN|Mercloran|NSC-19911|Neohydrin";"Small molecule";"4.0";"367.20";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"368.0215";"None";"None";"C5H11ClHgN2O2";"";""
"CHEMBL2111129";"PENTETATE INDIUM DISODIUM";"";"Small molecule";"4.0";"615.20";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"614.9585";"None";"None";"C14H21CaInN3Na3O10";"";""
"CHEMBL1201470";"HYDROCODONE POLISTIREX";"HYDROCODONE POLISTIREX|Hydrocodone polistirex";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL404431";"OZ277";"OZ-277|OZ277";"Small molecule";"3.0";"392.54";"17";"91";"3.25";"82.81";"5";"2";"0";"4";"N";"0.72";"None";"9.63";"3.11";"0.94";"0";"MOL";"0";"28";"6";"3";"0";"392.2675";"0.92";"BASE";"C22H36N2O4";"CC(C)(N)CNC(=O)C[C@H]1CC[C@]2(CC1)OO[C@]1(O2)C2CC3CC(C2)CC1C3";"VXYZBLXGCYNIHP-CAGINOIPSA-N"
"CHEMBL3991443";"FERROUS GLUCONATE";"";"Small molecule";"4.0";"446.14";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"446.0359";"None";"None";"C12H22FeO14";"";""
"CHEMBL2106640";"FERROUS CITRATE FE 59";"59FE|FERROUS CITRATE FE 59|FERROUS CITRATE FE-59|FERROUS CITRATE FE59|FERROUS CITRATE, FE-59|FERROUS CITRATE,FE-59|Ferrutope|IRON(II) CITRATE FE 59";"Small molecule";"4.0";"555.00";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"545.8119";"None";"None";"C12H10Fe3O14";"";""
"CHEMBL3991035";"SODIUM STIBOGLUCONATE";"";"Small molecule";"4.0";"745.74";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"743.8235";"None";"None";"C12H17Na3O17Sb2";"";""
"CHEMBL2146083";"QUININE BISULFATE";"ANHYDROUS QUININE BISULFATE|BIQUINATE|FEMA NO. 2975|QUININE BISULFATE|QUININE BISULFATE ANHYDROUS|QUININE BISULFATE HEPTAHYDRATE|QUININE BISULPHATE HEPTAHYDRATE|QUININE HYDROGEN SULFATE|QUININE, SULFATE (1:1) (SALT)|QUININI BISULFAS";"Small molecule";"4.0";"520.58";"";"";"3.17";"45.59";"4";"1";"0";"4";"N";"0.88";"13.89";"9.05";"2.51";"0.86";"2";"MOL";"0";"24";"4";"1";"0";"324.1838";"0.83";"BASE";"C20H28N2O10S2";"C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.O=S(=O)(O)O.O=S(=O)(O)O";"AMEXZRFCGITZNZ-HZQSTTLBSA-N"
"CHEMBL1201493";"SIMETHICONE-CELLULOSE";"SIMETHICONE-CELLULOSE|SONORX|Simethicone-cellulose";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201501";"DIMYRISTOYL LECITHIN";"DIMYRISTOYL LECITHIN|DMPC, L-|DMPC, R-|Dimyristoyl lecithin";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2110568";"CHROMIC PHOSPHATE";"";"Small molecule";"4.0";"146.97";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"1";"None";"None";"None";"None";"146.8939";"None";"None";"CrO4P";"";""
"CHEMBL2107968";"POLIGLECAPRONE 25";"POLIGLECAPRONE|POLIGLECAPRONE 25";"Small molecule";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545038";"S-237648";"S-237648";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108234";"COD LIVER OIL";"ASHTONS|CALLANISH|COD LIVER OIL|ENNOGEN|FIRST CHOICE|GOOD HEALTH|HEALTHCHECKS|HOUSE OF HEALTH|MORHULIN|NATRAHEALTH|NEUTRACEUTICALS|NORATEX|OLEUM MORRHUAE|PEEL|PRIMACY|QUEST|THOVALINE|TOTAL BODY CARE|TOTAVIT|VALUVIT|WILLOWCARE PREPS";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545394";"DRF-10945";"DRF-10945";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108514";"FERUMOXTRAN-10";"AMI-227|BMS 180549|BMS-180549|CODE 7227|CODE-7227|Combidex|E 172 RED|FERRIC OXIDE|FERRIC OXIDE (ANHYDROUS)|FERUMOXTRAN 10|FERUMOXTRAN-10|RED IRON OXIDE R 1599D";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545399";"R-112";"R-112|R-921218";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095343";"INTERLEUKIN-12 HUMAN RECOMBINANT";"HEMAMAX|HUMAN INTERLEUKIN 12 RECOMBINANT|HUMAN INTERLEUKIN-12 RECOMBINANT|INTERLEUKIN-12|INTERLEUKIN-12 HUMAN RECOMBINANT|RECOMBINANT HUMAN INTERLEUKIN 12|RECOMBINANT HUMAN INTERLEUKIN-12|RH-IL-12|RH-IL12";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095290";"SAB-176";"SAB-176";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1200693";"MANGANESE CHLORIDE";"CMC-001|CMC001|MANGANESE CHLORIDE|MANGANESE CHLORIDE TETRAHYDRATE|NSC-9879";"Small molecule";"4.0";"125.84";"108";"542";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"1";"None";"None";"None";"None";"124.8758";"None";"None";"Cl2Mn";"";""
"CHEMBL4650282";"DS-1001B";"DS-1001b";"Small molecule";"2.0";"608.93";"";"";"7.56";"85.33";"5";"1";"2";"5";"N";"0.27";"3.56";"None";"6.87";"3.52";"4";"MOL";"0";"35";"6";"1";"2";"534.0316";"-0.62";"ACID";"C29H29Cl3FN3O4";"CC(C)(C)N.Cc1cn(C(=O)c2c(-c3c(Cl)cc(Cl)cc3Cl)noc2C(C)(C)F)c2cccc(/C=C/C(=O)O)c12";"UPPAAWQBZQBNIE-USRGLUTNSA-N"
"CHEMBL168815";"CEVIMELINE";"CEVIMELINE";"Small molecule";"4.0";"199.32";"6";"7";"1.56";"12.47";"3";"0";"0";"0";"Y";"0.59";"None";"8.59";"1.00";"-0.22";"0";"MOL";"0";"13";"2";"0";"0";"199.1031";"1.15";"BASE";"C10H17NOS";"CC1OC2(CS1)CN1CCC2CC1";"WUTYZMFRCNBCHQ-UHFFFAOYSA-N"
"CHEMBL5095206";"25-HYDROXYERGOCALCIFEROL-";"25-HYDROXY ERGOCALCIFEROL|25-HYDROXYCALCIFEROL|25-HYDROXYERGOCALCIFEROL-|25-HYDROXYVITAMIN D|25-HYDROXYVITAMIN D 2|25-HYDROXYVITAMIN D2|ERCALCIDIOL";"Small molecule";"3.0";"412.66";"";"";"6.76";"40.46";"2";"2";"1";"5";"N";"0.49";"None";"None";"5.66";"5.66";"0";"MOL";"0";"30";"2";"2";"1";"412.3341";"2.58";"NEUTRAL";"C28H44O2";"C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)(C)O)CC[C@@H]12";"KJKIIUAXZGLUND-ICCVIKJNSA-N"
"CHEMBL2109053";"ECHINACEA ANGUSTIFOLIA";"ECHINACEA ANGUSTIFOLIA";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2107915";"OPIUM, POWDERED";"CAMPH OPIUM|DILUTED OPIUM POWDER|OPIUM ALKALOIDS HYDROCHLORIDES|OPIUM CAMPH CO|OPIUM TINCTURE|OPIUM, POWDERED|POWDERED OPIUM";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3707334";"PERBORIC ACID";"PERBORIC ACID (HBO(O2))|PERBORIC ACID (HBO3)";"Small molecule";"4.0";"153.65";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"154.0103";"None";"None";"H4B2O8-2";"O[B-]1(O)OO[B-](O)(O)OO1";"PNIJRIIGBGFYHF-UHFFFAOYSA-N"
"CHEMBL2108872";"TOLEVAMER SODIUM";"GT-160-246|GT160-246|TOLEVAMER SODIUM";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108912";"COCCIDIOIDIN";"COCCIDIOIDIN|COCCIDIOIDIN, UNSPECIFIED";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108456";"OCUFILCON D";"OCUFILCON D";"Small molecule";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4594468";"CHITOSAN LOW MOLECULAR WEIGHT (20-200 MPA.S)";"CHITOSAN LOW MOLECULAR WEIGHT (20-200 MPA.S)";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545025";"INSM-18";"INSM-18";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108947";"COLD CREAM";"COLD CREAM";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3833381";"MERBROMIN";"MERBROMIN|MERBROMIN SODIUM|MERCUROCHROME|NSC-757381";"Small molecule";"4.0";"750.66";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"749.8189";"None";"None";"C20H8Br2HgNa2O6";"";""
"CHEMBL1201526";"TECHNETIUM TC 99M (PYRO- AND TRIMETA-) PHOSPHATES";"Pyrolite|TECHNETIUM TC 99M (PYRO- AND TRIMETA-) PHOSPHATES|TECHNETIUM TC-99M PYRO/TRIMETA PHOSPHATES KIT|Technetium tc-99m pyro/trimeta phosphates kit";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2107948";"PARAFORMALDEHYDE";"FORMALDEHYDE, TRIMER|NSC-26347|PARAFORMALDEHYDE|POLY(OXYMETHYLENE)|S-TRIOXANE|SYM-TRIOXANE|TRIFORMOL|TRIOXYMETHYLENE";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108245";"CREOSOTE CARBONATE";"CREOSOTE|CREOSOTE CARBONATE|CREOSOTE, WOOD|KREOSOTUM|WOOD CREOSOTE|WOOD CREOSOTE CARBONATE|WOOD-TAR CREOSOTE";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201457";"CELLULOSE SODIUM PHOSPHATE";"CALCISORB|CELLULOSE DISODIUM PHOSPHATE|CELLULOSE SODIUM PHOSPHATE|Calcibind|SODIUM CELLULOSE PHOSPHATE|Sodium Cellulose Phosphate";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108779";"POLYCARBOPHIL";"Noveon AA-1|POLYCARBOKANE|POLYCARBOPHIL";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2109203";"MYRRH";"BOLA RESIN|COMMIPHORA MOLMOL RESIN|COMMIPHORA MYRRHA RESIN|COMMON MYRRH|FEMA NO. 2765|HIRABOL MYRRH|MO YAO|MOLMOL|MOYAO (COMMIPHORA MOLMOL)|MOYAO (COMMIPHORA MYRRHA)|MYRRH|MYRRH (COMMIPHORA MOLMOL)|MYRRH (COMMIPHORA MYRRHA)|MYRRH (GUM) (COMMIPHORA MOLMOL)|MYRRHA|MYRRHA (COMMIPHORA MOLMOL)|MYRRHA (COMMIPHORA MYRRHA)|SOMALIAN MYRRH";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108750";"PEANUT OIL";"ARACHIS OIL|ARACHIS OIL, REFINED|OLEUM ARACHIDIS|PEANUT OIL|PEANUT OIL, REFINED";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4594615";"AQUACOBALAMIN";"AQUACOBALAMIN|AQUOCOBALAMIN|AQUOCOBALAMIN HYDROXIDE|AQUOCOBALAMINE|HYDROXOCOBALAMIN HYDRATE|HYDROXOCOBALAMINUM HYDRATE|VITAMIN B12B";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3989510";"PENTAZOCINE HYDROCHLORIDE";"PENTAZOCINE HCL|PENTAZOCINE HYDROCHLORIDE|Sosegon|TALWIN 50|Talwin";"Small molecule";"4.0";"321.89";"4";"15";"3.88";"23.47";"2";"1";"0";"2";"N";"0.83";"10.42";"9.57";"3.89";"1.99";"1";"MOL";"0";"21";"2";"1";"0";"285.2093";"1.75";"BASE";"C19H28ClNO";"CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C.Cl";"OQGYMIIFOSJQSF-UHFFFAOYSA-N"
"CHEMBL3991432";"LUTETIUM DOTATATE";"";"Unknown";"4.0";"1610.62";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"1609.5356";"None";"None";"C65H90LuN14O19S2";"";""
"CHEMBL5095496";"PSMA-HBED-CC";"";"Small molecule";"4.0";"1031.72";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"1030.3298";"None";"None";"C44H61GaN6O18";"";""
"CHEMBL2108117";"SITOSTEROLS";".ALPHA.-DIHYDROFUCOSTEROL|.ALPHA.-PHYTOSTEROL|.BETA.-SITOSTEROL|22,23-DIHYDROSTIGMASTEROL|AZUPROSTAT|BETA SITOSTEROL|BETA-SISTOSTEROL|BETA-SITOSTEROL|BETAPROST|CINCHOL|CUPREOL|Cytellin|HARZOL|NSC-18173|NSC-49083|NSC-8096|PROSTASAL|QUEBRACHOL|RHAMNOL|SITOSTERIN|SITOSTEROL|SITOSTEROL, .BETA.|SITOSTEROL, BETA|SITOSTEROL, BETA-|SITOSTEROLS|SKF 14463";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108858";"ANTIVENIN (LATRODECTUS MACTANS)";"ANTIVENIN (LATRODECTUS MACTANS)|ANTIVENIN, LATRODECTUS MACTANS|ANTIVENIN,LATRODECTUS MACTANS|Antivenin|BLACK WIDOW SPIDER ANTIVENOM|LATRODECTUS MACTANS ANTIVENIN|WIDOW SPIDER SPECIES ANTIVENIN (LATRODECTUS MACTANS)";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095509";"DDP-225 FREE BASE ANHYDROUS";"";"Small molecule";"2.0";"328.42";"";"";"3.22";"41.05";"5";"1";"0";"2";"N";"0.78";"None";"8.68";"4.37";"3.07";"3";"MOL";"0";"23";"4";"1";"0";"328.1158";"-1.79";"BASE";"C17H17FN4S";"Cc1cc2c(-c3ccccc3F)nc(N3CCNCC3)nc2s1";"FVIVKIGLBDRWNR-UHFFFAOYSA-N"
"CHEMBL1201446";"BENTOQUATAM";"BENTONE|BENTONE 34|BENTOQUATAM|CLAYTONE 40|CLAYTONE SO|Ivy Block|ORGANOCLAY|QUATERNIUM-18 BENTONITE|TIXOGEL MP|TIXOGEL MP - 100|TIXOGEL TE|TIXOGEL VP";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108765";"PUMACTANT";"PUMACTANT";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3991241";"FERRIC CITRATE";"";"Small molecule";"4.0";"244.94";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"244.9385";"None";"None";"C6H5FeO7";"";""
"CHEMBL3989426";"CALAMINE";"CALA SOOTHE|CALAMINE|CHRISTIE GEORGE'S|ECZEDERM";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"1";"";"";"";"";"";"";"";"";"";""
"CHEMBL1088750";"ARRY-797";"ARRY-371797|ARRY-797";"Small molecule";"3.0";"416.47";"4";"5";"4.05";"59.39";"5";"1";"0";"8";"N";"0.60";"13.67";"8.51";"3.54";"2.40";"3";"MOL";"0";"30";"6";"1";"0";"416.2024";"-1.85";"BASE";"C22H26F2N4O2";"CC(C)Cn1ncc2cc(Oc3ccc(F)cc3F)c(C(=O)NCCN(C)C)cc21";"IFGWYHGYNVGVRB-UHFFFAOYSA-N"
"CHEMBL2110574";"SODIUM CHROMATE";"";"Small molecule";"4.0";"161.97";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"1";"None";"None";"None";"None";"161.8997";"None";"None";"CrNa2O4";"";""
"CHEMBL2110551";"TECHNETIUM PENTETATE";"";"Small molecule";"4.0";"509.30";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"507.9954";"None";"None";"C14H18N3NaO10Tc";"";""
"CHEMBL2110575";"TECHNETIUM DISOFENIN";"";"Small molecule";"4.0";"448.42";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"447.0905";"None";"None";"C18H26N2O5Tc";"";""
"CHEMBL1200528";"CHROMIC CHLORIDE";"CHROMIC CHLORIDE|CHROMIC CHLORIDE ANHYDROUS|CHROMIC CHLORIDE HEXAHYDRATE|CHROMIUM (AS CHROMIC CHLORIDE)|CHROMIUM (III) CHLORIDE|CHROMIUM CHLORIDE (CRCL3)|CHROMIUM(III) CHLORIDE, ANHYDROUS";"Small molecule";"4.0";"158.36";"105";"264";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"1";"None";"None";"None";"None";"156.8471";"None";"None";"Cl3Cr";"";""
"CHEMBL1200431";"GADOPENTETATE DIMEGLUMINE";"DIMEGLUMINE GADOPENTETATE|GADOPENTATE DIMEGLUMINE|GADOPENTETATE DIMEGLUMINE|GADOPENTETIC ACID|GADOPENTETIC ACID DIMEGLUMINE SALT|MEGLUMINE GADOPENTETATE|Magnevist|SH L 451 A|SH-L 451 A|SH-L-451-A|SHL-451A";"Small molecule";"4.0";"742.79";"106";"466";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"743.1496";"None";"None";"C21H37GdN4O15";"";""
"CHEMBL2096629";"PRUSSIAN BLUE INSOLUBLE";"Antidotum-Thallii-Heyl|FERRIC FERROCYANIDE|FERRIC HEXACYANOFERRATE|FERRIC HEXACYANOFERRATE(II)|FERRUM CYANATUM|Ferric Hexacyanoferrate(Ii)|Ferric hexacyanoferrate(ii)|INSOLUBLE PRUSSIAN BLUE|IRON(III) FERROCYANIDE|NSC-8665|PRUSSIAN BLUE|PRUSSIAN BLUE INSOLUBLE|Prussian Blue|RADIOGARDASE|RADIOGARDASE (PRUSSIAN BLUE)|Radiogardase-Cs";"Small molecule";"4.0";"859.24";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"859.5999";"None";"None";"C18Fe7N18";"";""
"CHEMBL1200639";"TECHNETIUM TC 99M GLUCEPTATE";"GLUCOHEPTONIC ACID COMPLEX WITH 99MTC|Glucoscan|TECHNETIUM (99MTC) GLUCEPTATE|TECHNETIUM 99MTC GLUCOHEPTONATE|TECHNETIUM TC 99M GLUCEPTATE|TECHNETIUM TC 99M SODIUM GLUCEPTATE|TECHNETIUM TC-99M GLUCEPTATE|TECHNETIUM TC-99M GLUCEPTATE KIT|TechneScan Gluceptate|Technetium (99Mtc) Gluceptate|Technetium tc-99m gluceptate kit";"Small molecule";"4.0";"325.09";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"322.9752";"None";"None";"C7H14O8Tc";"";""
"CHEMBL2111018";"TECHNETIUM EXAMETAZIME";"";"Small molecule";"4.0";"383.37";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"382.0990";"None";"None";"C13H25N4O3Tc";"";""
"CHEMBL5095050";"FINGOLIMOD LAURYL SULFATE";"FINGOLIMOD LAURYL SULFATE|TASCENSO|TASCENSO ODT";"Small molecule";"4.0";"573.88";"";"";"3.20";"66.48";"3";"3";"0";"12";"N";"0.52";"None";"9.38";"4.06";"2.12";"1";"MOL";"0";"22";"3";"4";"0";"307.2511";"0.66";"BASE";"C31H59NO6S";"CCCCCCCCCCCCOS(=O)(=O)O.CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1";"XTLZVNMZICNQBB-UHFFFAOYSA-N"
"CHEMBL2104381";"CYANOCOBALAMIN CO 58";"58CO|COBALT (58CO) CYANOCOBALAMIN|COBALT (58CO) CYANOCOBALAMINE|COBALT-58|CYANOCOBALAMIN (58 CO)|CYANOCOBALAMIN (58CO)|CYANOCOBALAMIN CO 58|CYANOCOBALAMIN CO-58|CYANOCOBALAMIN, CO-58|RADIOACTIVE 58CO VITAMIN B12|VITAMIN B12, CO-58";"Small molecule";"4.0";"1355.40";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"1355.5752";"None";"None";"C63H89CoN14O14P";"";""
"CHEMBL2096655";"CYANOCOBALAMIN CO 57";"(57CO)VITAMIN B12|57CO|COBALT (57CO) CYANOCOBALAMIN|COBALT (57CO) CYANOCOBALAMINE|CYANOCOBALAMIN (57 CO)|CYANOCOBALAMIN (57CO)|CYANOCOBALAMIN CO 57|CYANOCOBALAMIN CO-57|CYANOCOBALAMIN CO57|CYANOCOBALAMIN, CO-57|CYANOCOBALAMIN,CO-57|RADIOACTIVE 57CO VITAMIN B12|Racobalamin-57|Rubratope-57|VITAMIN B12, CO-57";"Small molecule";"4.0";"1354.40";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"1355.5752";"None";"None";"C63H89CoN14O14P";"";""
"CHEMBL1200931";"TECHNETIUM TC 99M MEDRONATE";"AMERSCAN MDP KIT|AN-MDP|CIS-MDP|DRAXIMAGE MDP-10|DRAXIMAGE MDP-25|MDP Kit|MDP-Bracco|Osteolite|TECHNETIUM (99MTC) MEDRONIC ACID|TECHNETIUM (99MTC) METHYLENEDIPHOSPHONATE FOR INJECTION|TECHNETIUM TC 99M MEDRONATE|TECHNETIUM TC 99M MPI MDP|TECHNETIUM TC-99M MEDRONATE|TECHNETIUM TC-99M MEDRONATE KIT|TechneScan MDP";"Small molecule";"4.0";"274.91";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"272.8703";"None";"None";"CH6O6P2Tc";"";""
"CHEMBL1201495";"SUTILAINS";"BAX 1515|BAX-1515|SUTILAINS|Travase";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2110561";"SAMARIUM LEXIDRONAM PENTASODIUM";"";"Small molecule";"4.0";"693.37";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"694.8026";"None";"None";"C6H12N2Na5O12P4Sm";"";""
"CHEMBL2106418";"DOXYCYCLINE FOSFATEX";"AB-08|AB08|DMSC|DOXYCYCLINE FOSFATEX";"Small molecule";"2.0";"786.34";"";"";"-0.35";"181.62";"9";"6";"1";"2";"N";"0.33";"2.92";"7.46";"-3.29";"-3.57";"1";"MOL";"0";"32";"10";"7";"1";"444.1533";"1.81";"ACID";"C22H27N2NaO20P4";"C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.O=P(=O)O.O=P(=O)O.O=P(=O)O.O=P(=O)[O-].[Na+]";"CJYQQUPRURWLOW-YDLUHMIOSA-M"
"CHEMBL3833364";"HYDRARGAPHEN";"HYDRARGAPHEN|PENOTRANE";"Small molecule";"4.0";"981.86";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"984.0427";"None";"None";"C33H24Hg2O6S2";"";""
"CHEMBL83063";"RITODRINE";"DU-21220|RITODRINE";"Small molecule";"4.0";"287.36";"10";"58";"2.35";"72.72";"4";"4";"0";"6";"N";"0.66";"9.15";"9.81";"1.82";"0.51";"2";"MOL";"0";"21";"4";"4";"0";"287.1521";"0.23";"BASE";"C17H21NO3";"CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1";"IOVGROKTTNBUGK-UHFFFAOYSA-N"
"CHEMBL3183184";"OCTINOXATE";"2-ETHYLHEXYL P-METHOXYCINNAMATE|2-ETHYLHEXYL-P-METHOXYCINNAMATE|ESCALOL 557|ESCALOL 557NB|ESCALOL 557T|ETHYLHEXYL METHOXYCINNAMATE|ETHYLHEXYL P-METHOXYCINNAMATE|EUSOLEX 2292|EUSOLEX UV-PEARLS OMC|JEESCREEN OMC|NEO HELIOPAN AV|NSC-26466|OCINOXATE|OCTINOXATE|OCTYL METHOXYCINNAMATE|OCTYL P-METHOXYCINNAMATE|PARSOL MCX|PARSOL MCX-SA|PARSOL MOX|Parsol|SOLAROM OMC|SUN CAPS 664|SUNSCREEN AV|TINOSORB OMC|UVINUL 3088|UVINUL MC 80|UVINUL MC 80N|UVINUL MC 90|UVINUL MC80";"Small molecule";"4.0";"290.40";"2";"3";"4.47";"35.53";"3";"0";"0";"9";"N";"0.50";"None";"None";"5.38";"5.38";"1";"MOL";"0";"21";"3";"0";"0";"290.1882";"0.51";"NEUTRAL";"C18H26O3";"CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1";"YBGZDTIWKVFICR-UHFFFAOYSA-N"
"CHEMBL2111110";"TEDISAMIL";"KC-8857|KC8857|TEDISAMIL";"Small molecule";"3.0";"288.48";"7";"21";"3.23";"6.48";"2";"0";"0";"4";"N";"0.78";"None";"9.26";"2.78";"0.65";"0";"MOL";"0";"21";"2";"0";"0";"288.2565";"0.02";"BASE";"C19H32N2";"C1CCC2(C1)[C@H]1CN(CC3CC3)C[C@@H]2CN(CC2CC2)C1";"CTIRHWCPXYGDGF-HDICACEKSA-N"
"CHEMBL925";"TYROSINE";"FEMA NO. 3736|L-TYROSINE|LEVODOPA IMPURITY, L-TYROSINE-|LEVODOPA RELATED COMPOUND L-TYROSINE|NSC-82624|TYROSINE";"Small molecule";"4.0";"181.19";"45";"167";"0.35";"83.55";"3";"3";"0";"3";"N";"0.63";"2.00";"9.19";"-1.49";"-1.50";"1";"MOL";"0";"13";"4";"4";"0";"181.0739";"0.88";"ZWITTERION";"C9H11NO3";"N[C@@H](Cc1ccc(O)cc1)C(=O)O";"OUYCCCASQSFEME-QMMMGPOBSA-N"
"CHEMBL71733";"TRIGONELLAMIDE";"1-MNA|TRIA-662|TRIGONELLAMIDE|TRIGONELLINAMIDE";"Small molecule";"2.0";"137.16";"2";"3";"-0.39";"46.97";"1";"1";"0";"1";"Y";"0.53";"12.24";"None";"-4.34";"-4.34";"1";"MOL";"0";"10";"3";"2";"0";"137.0709";"-0.21";"NEUTRAL";"C7H9N2O+";"C[n+]1cccc(C(N)=O)c1";"LDHMAVIPBRSVRG-UHFFFAOYSA-O"
"CHEMBL2096637";"PYRETHRINS";"PYRETHRINS|Pyrethrins";"Small molecule";"4.0";"700.91";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"700.3975";"None";"None";"C43H56O8";"C=C/C=C\CC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](/C=C(\C)C(=O)OC)C2(C)C)CC1=O.C=C/C=C\CC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)CC1=O";"VXSIXFKKSNGRRO-MXOVTSAMSA-N"
"CHEMBL3545029";"ABT-288";"ABT-288";"Small molecule";"2.0";"372.47";"";"";"3.04";"41.37";"5";"0";"0";"3";"N";"0.71";"None";"9.19";"3.06";"1.27";"3";"MOL";"0";"28";"5";"0";"0";"372.1950";"-0.81";"BASE";"C23H24N4O";"CN1CC2CCN(c3ccc(-c4ccc(-n5ncccc5=O)cc4)cc3)C2C1";"GNIRITULTPTAQW-UHFFFAOYSA-N"
"CHEMBL2062262";"METARAMINOL BITARTRATE";"Aramine|METARADRINE BITARTRATE|METARAMINOL BITARTRATE|METARAMINOL HYDROCHLORIDE|METARAMINOL HYDROCHLORIDE, (-)-|METARAMINOL TARTRATE|NSC-758425";"Small molecule";"4.0";"317.29";"5";"7";"0.77";"66.48";"3";"3";"0";"2";"N";"0.61";"9.03";"9.68";"-0.05";"-1.30";"1";"MOL";"0";"12";"3";"4";"0";"167.0946";"0.99";"BASE";"C13H19NO8";"C[C@H](N)[C@H](O)c1cccc(O)c1.O=C(O)C(O)C(O)C(=O)O";"VENXSELNXQXCNT-YDYUUSCQSA-N"
"CHEMBL4594257";"ROVAFOVIR ETALAFENAMIDE";"GS-9131|GS-9148 PHOSPHONOAMIDATE PRODRUG|GS9131|ROVAFOVIR ETALAFENAMIDE";"Small molecule";"2.0";"506.43";"";"";"2.90";"152.71";"11";"2";"2";"10";"N";"0.31";"11.36";"4.89";"1.49";"1.49";"3";"MOL";"0";"35";"12";"3";"2";"506.1479";"-0.20";"NEUTRAL";"C21H24FN6O6P";"CCOC(=O)[C@H](C)N[P@](=O)(CO[C@@H]1C=C(F)[C@H](n2cnc3c(N)ncnc32)O1)Oc1ccccc1";"OCJRRXHWPBXZSU-BNCZGPJRSA-N"
"CHEMBL3545224";"BURIXAFOR";"BURIXAFOR|Burixafor|TG-0054";"Small molecule";"2.0";"566.73";"";"";"2.48";"151.90";"9";"6";"2";"14";"N";"0.15";"1.73";"10.86";"-0.40";"-1.87";"1";"MOL";"0";"39";"11";"7";"3";"566.3822";"-0.69";"ZWITTERION";"C27H51N8O3P";"Nc1cc(N2CCN(CCP(=O)(O)O)CC2)nc(NCC2CCC(CNCCCNC3CCCCC3)CC2)n1";"QLVSJMZJSABWRX-UHFFFAOYSA-N"
"CHEMBL4594452";"2-HYDROXYOLEIC ACID";"2-HYDROXYOLEIC ACID|2-OHOA|IDROXIOLEIC ACID|MINERVAL|NFX-88|NFX88|SML-0256|SML0256";"Small molecule";"2.0";"298.47";"";"";"5.08";"57.53";"2";"2";"1";"15";"N";"0.33";"4.29";"None";"5.91";"2.94";"0";"MOL";"0";"21";"3";"2";"1";"298.2508";"1.25";"ACID";"C18H34O3";"CCCCCCCCC=CCCCCCCC(O)C(=O)O";"JBSOOFITVPOOSY-UHFFFAOYSA-N"
"CHEMBL3989945";"REZAFUNGIN";"BIAFUNGIN|CD-101|CD101|REZAFUNGIN|REZAFUNGIN CATION|REZAFUNGIN ION|SP-3025";"Small molecule";"3.0";"1226.41";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1225.6027";"None";"None";"C63H85N8O17+";"CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](OCC[N+](C)(C)C)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1";"LNFCWEXGZIEGJW-TXSVMFMRSA-O"
"CHEMBL1237044";"TRAMADOL";"AMANDA|CG-315E|E-265|ETS-6103|ETS6103|TRAMADOL|Tramadol|U-26255A|Ultracet|Ultram";"Small molecule";"4.0";"263.38";"126";"802";"2.63";"32.70";"3";"1";"0";"4";"N";"0.91";"13.80";"9.23";"2.45";"0.62";"1";"MOL";"0";"19";"3";"1";"0";"263.1885";"0.43";"BASE";"C16H25NO2";"COc1cccc(C2(O)CCCCC2CN(C)C)c1";"TVYLLZQTGLZFBW-UHFFFAOYSA-N"
"CHEMBL296522";"RENZAPRIDE";"ATL-1251|RENZAPRIDE";"Small molecule";"3.0";"323.82";"1";"2";"2.14";"67.59";"4";"2";"0";"3";"N";"0.84";"None";"8.80";"1.14";"-0.27";"1";"MOL";"0";"22";"5";"3";"0";"323.1401";"-0.46";"BASE";"C16H22ClN3O2";"COc1cc(N)c(Cl)cc1C(=O)NC1CCN2CCCC1C2";"GZSKEXSLDPEFPT-UHFFFAOYSA-N"
"CHEMBL1875999";"7-KETO DEHYDROEPIANDROSTERONE";"7-Keto Dehydroepiandrosterone";"Small molecule";"2.0";"302.41";"4";"4";"3.06";"54.37";"3";"1";"0";"0";"N";"0.75";"None";"None";"2.80";"2.80";"0";"MOL";"0";"22";"3";"1";"0";"302.1882";"2.57";"NEUTRAL";"C19H26O3";"C[C@]12CC[C@H](O)CC1=CC(=O)C1C2CC[C@]2(C)C(=O)CCC12";"KPRGOTLNGIBVFL-VYLIMTTQSA-N"
"CHEMBL3187365";"ASENAPINE";"ASENAPINE|SECUADO|SYCREST";"Small molecule";"4.0";"285.77";"7";"23";"4.26";"12.47";"2";"0";"0";"0";"N";"0.72";"None";"7.29";"3.72";"3.47";"2";"MOL";"0";"20";"2";"0";"0";"285.0920";"-0.23";"NEUTRAL";"C17H16ClNO";"CN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1";"VSWBSWWIRNCQIJ-UHFFFAOYSA-N"
"CHEMBL1200633";"IVERMECTIN";"22,23-DIHYDRO C-076B1|22,23-DIHYDROABAMECTIN|22,23-DIHYDROAVERMECTIN B1|22,23-DIHYDROAVERMECTIN B1A|ACAREXX|BIMECTIN|BOVINET|CARDOMEC|CARDOTEK 30|CD-5024|CD5024|CEVAMEC|Cardomec|DIHYDROAVERMECTIN B1A|EQUIMEC|EQVALAN|Eqvalan|HEARTGARD|HYVERMECTIN|Heartguard|IVECTIN|IVERMECTIN|IVERMECTIN B1A|IVERMECTIN COMPONENT B1A|IVERTIN|IVOMEC|IVOSINT|Ivomec|JETAMEC|L 640471|L-640471|MECTIZAN|MK 933|MK-933|Mectizan|NORAMECTIN|NOROMECTIN|NSC-755843|ORAMEC|PANDEX|PHOENECTIN|SKLICE|SOOLANTRA|Stromectol|UVEMEC|VERMIC|VETMEC|ZIMECTERIN";"Unknown";"4.0";"1736.18";"157";"785";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1735.0001";"None";"None";"C95H146O28";"CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2.CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3/C(C)=C/C[C@@H]4C[C@@H](C[C@]5(CC[C@H](C)[C@@H](C(C)C)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@H]5OC/C(=C\C=C\[C@@H]3C)[C@]54O)C[C@@H]2OC)O[C@@H](C)[C@@H]1O";"SPBDXSGPUHCETR-JFUDTMANSA-N"
"CHEMBL3833322";"ALMASILATE";"ALMASILATE|MALINAL";"Small molecule";"4.0";"400.62";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"77.9773";"None";"None";"H2Al2MgO13Si4";"O.O=[Si]([O-])[O-].O=[Si]([O-])[O-].O=[Si]([O-])[O-].O=[Si]([O-])[O-].[Al+3].[Al+3].[Mg+2]";"PIEXSEDEFNIKCT-UHFFFAOYSA-N"
"CHEMBL511142";"BUPRENORPHINE";"ALKS-5461 COMPONENT BUPRENORPHINE|BRIXADI|BUPEAZE|BUPLAST|BUPRENORPHIN|BUPRENORPHINE|BUTEC|BUTRANS|HAPOCTASIN|PANITAZ|PRENOTRIX|RELETRANS|SEVODYNE|SUBLOCADE|SUBOXONE|TEMGESIC|TEPHINE|TRANSTEC";"Small molecule";"4.0";"467.65";"47";"264";"4.41";"62.16";"5";"2";"0";"4";"N";"0.69";"10.42";"9.63";"3.55";"1.61";"1";"MOL";"0";"34";"5";"2";"0";"467.3036";"1.56";"BASE";"C29H41NO4";"CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5";"RMRJXGBAOAMLHD-CTAPUXPBSA-N"
"CHEMBL502109";"BENZALKONIUM CHLORIDE";"ALPAGELLE|BENZALKONII CHLORIDUM|BENZALKONIUM CHLORIDE|CAPITOL|DERMAX THERAPEUTIC|DRAPOLENE|HYAMINE 3500|NSC-758480|PENTONIUM|Roccal|ZEPHIRAN|Zephiran Chloride";"Small molecule";"4.0";"354.02";"22";"34";"6.57";"0.00";"0";"0";"1";"14";"N";"0.27";"None";"None";"3.08";"3.08";"1";"MOL";"0";"23";"1";"0";"1";"318.3155";"0.19";"NEUTRAL";"C22H40ClN";"CCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-]";"XIWFQDBQMCDYJT-UHFFFAOYSA-M"
"CHEMBL189959";"OLEOYL";"";"Small molecule";"2.0";"436.53";"1";"3";"5.04";"113.29";"5";"3";"1";"20";"N";"0.11";"1.51";"None";"5.49";"2.20";"0";"MOL";"0";"29";"7";"3";"1";"436.2590";"1.08";"ACID";"C21H41O7P";"CCCCCCCC/C=C/CCCCCCCC(=O)OCC(O)COP(=O)(O)O";"WRGQSWVCFNIUNZ-MDZDMXLPSA-N"
"CHEMBL2106065";"CLAMOXYQUIN HYDROCHLORIDE";"CI-433|CLAMOXYQUIN DIHYDROCHLORIDE|CLAMOXYQUIN HCL|CLAMOXYQUIN HYDROCHLORIDE|CLAMOXYQUINE HYDROCHLORIDE|CN-17,900-2B|CN-17900-2B|Clamoxyl|NSC-20246|PAA-3854";"Small molecule";"3.0";"358.31";"";"";"3.42";"48.39";"4";"2";"0";"8";"N";"0.73";"6.97";"10.30";"1.59";"0.88";"2";"MOL";"0";"22";"4";"2";"0";"321.1608";"-1.15";"BASE";"C17H25Cl2N3O";"CCN(CC)CCCNCc1cc(Cl)c2cccnc2c1O.Cl";"MHQRIKBJCFNCIH-UHFFFAOYSA-N"
"CHEMBL4297064";"MILNACIPRAN HYDROCHLORIDE";"DALCIPRAN|IXEL|MILNACIPRAN HCL|MILNACIPRAN HYDROCHLORIDE|NSC-759806|SAVELLA|TOLEDOMIN";"Small molecule";"4.0";"282.81";"2";"4";"1.77";"46.33";"2";"1";"0";"5";"N";"0.86";"None";"9.83";"1.42";"-0.91";"1";"MOL";"0";"18";"3";"2";"0";"246.1732";"-0.10";"BASE";"C15H23ClN2O";"CCN(CC)C(=O)C1(c2ccccc2)CC1CN.Cl";"XNCDYJFPRPDERF-UHFFFAOYSA-N"
"CHEMBL2107378";"TEDISAMIL SESQUIFUMARATE";"KC-8857 SESQUIFUMARATE|KC8857|PULZIUM|TEDISAMIL SESQUIFUMARATE";"Small molecule";"3.0";"925.17";"";"";"3.23";"6.48";"2";"0";"0";"4";"N";"0.78";"None";"9.26";"2.78";"0.65";"0";"MOL";"0";"21";"2";"0";"0";"288.2565";"0.02";"BASE";"C50H76N4O12";"C1CCC2(C1)[C@H]1CN(CC3CC3)C[C@@H]2CN(CC2CC2)C1.C1CCC2(C1)[C@H]1CN(CC3CC3)C[C@@H]2CN(CC2CC2)C1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O";"AZPYPAVFNGFTGB-ORRJWUSCSA-N"
"CHEMBL513521";"BL-1020";"BL-1020";"Small molecule";"2.0";"525.55";"1";"9";"4.23";"62.04";"7";"1";"0";"10";"N";"0.50";"None";"10.19";"3.73";"0.80";"2";"MOL";"0";"33";"6";"2";"0";"488.2013";"-1.03";"BASE";"C25H34Cl2N4O2S";"Cl.NCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1";"QLSODQWNKDAMMX-UHFFFAOYSA-N"
"CHEMBL3989768";"LEVORPHANOL TARTRATE";"DROMORAN|LEVORPHANOL TARTRATE|LEVORPHANOL TARTRATE ANHYDROUS|LEVORPHANOL TARTRATE DIHYDRATE|Levo-Dromoran|NSC-91012";"Small molecule";"4.0";"443.49";"";"";"3.08";"23.47";"2";"1";"0";"0";"N";"0.77";"10.46";"9.66";"2.90";"0.93";"1";"MOL";"0";"19";"2";"1";"0";"257.1780";"1.58";"BASE";"C21H33NO9";"CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13.O.O.O=C(O)C(O)C(O)C(=O)O";"UMZNDVASJKIQCB-SODJFYQGSA-N"
"CHEMBL2146161";"MIKAMYCIN";"MIKAMYCIN|PRISTINAMYCIN|PYOSTACINE|PYOSTACINE 500|RP 7293|RP-7293|SKF-7988";"Small molecule";"4.0";"1392.57";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1391.6438";"None";"None";"C73H89N11O17";"CC1=C\[C@@H](O)CC(=O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)O[C@H](C(C)C)[C@H](C)/C=C/C(=O)NC\C=C\1.CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O";"YVMBAUWDIGJRNY-BESUKNQGSA-N"
"CHEMBL2095224";"PYRONARIDINE TETRAPHOSPHATE";"NSC-759834|PYRONARIDINE PHOSPHATE|PYRONARIDINE TETRAPHOSPHATE";"Small molecule";"2.0";"910.04";"2";"4";"6.09";"73.75";"7";"2";"2";"7";"N";"0.23";"7.96";"10.08";"4.22";"2.08";"4";"MOL";"0";"37";"7";"2";"2";"517.2245";"-0.83";"BASE";"C29H44ClN5O18P4";"COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O";"YKUQEKXHQFYULM-UHFFFAOYSA-N"
"CHEMBL288149";"SUTEZOLID";"NSC-742407|OXAZOLIDININONE|PNU-100480|SUTEZOLID|U 100480|U-100480";"Small molecule";"2.0";"353.42";"31";"102";"1.84";"61.88";"5";"1";"0";"4";"N";"0.89";"None";"None";"1.22";"1.22";"1";"MOL";"0";"24";"6";"1";"0";"353.1209";"-1.86";"NEUTRAL";"C16H20FN3O3S";"CC(=O)NC[C@H]1CN(c2ccc(N3CCSCC3)c(F)c2)C(=O)O1";"FNDDDNOJWPQCBZ-ZDUSSCGKSA-N"
"CHEMBL1256696";"CARBETAPENTANE CITRATE";"CARBETAPENTANE CITRATE|LOUCARBATE|NSC-757833|PENTOXYVERINE|PENTOXYVERINE CITRATE|PENTOXYVERINE HYDROGEN CITRATE|Toclase";"Small molecule";"4.0";"525.60";"32";"83";"3.40";"38.77";"4";"0";"0";"10";"N";"0.49";"None";"9.41";"3.97";"1.96";"1";"MOL";"0";"24";"4";"0";"0";"333.2304";"-0.85";"BASE";"C26H39NO10";"CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1.O=C(O)CC(O)(CC(=O)O)C(=O)O";"AKJDEXBCRLOVTH-UHFFFAOYSA-N"
"CHEMBL341812";"IBUFENAC";"(P-ISOBUTYLPHENYL)ACETIC ACID|Dytransin|IBUFENAC|Ibufenac|NSC-99976|RD 11654|RD-11654";"Small molecule";"4.0";"192.26";"18";"279";"2.51";"37.30";"1";"1";"0";"4";"N";"0.80";"4.86";"None";"3.30";"0.80";"1";"MOL";"0";"14";"2";"1";"0";"192.1150";"0.02";"ACID";"C12H16O2";"CC(C)Cc1ccc(CC(=O)O)cc1";"CYWFCPPBTWOZSF-UHFFFAOYSA-N"
"CHEMBL972";"SELEGILINE";"Eldepryl|Emsam|L-SELEGILINE|SELEGILINE|Zelapar";"Small molecule";"4.0";"187.29";"146";"902";"2.18";"3.24";"1";"0";"0";"4";"N";"0.65";"None";"8.67";"2.85";"1.55";"1";"MOL";"0";"14";"1";"0";"0";"187.1361";"-0.95";"BASE";"C13H17N";"C#CCN(C)[C@H](C)Cc1ccccc1";"MEZLKOACVSPNER-GFCCVEGCSA-N"
"CHEMBL1201057";"CILASTATIN SODIUM";"CILASTATIN SODIUM|CILASTATIN SODIUM SALT|MK-791";"Small molecule";"4.0";"380.44";"17";"20";"1.43";"129.72";"5";"4";"0";"11";"N";"0.32";"2.53";"9.14";"-1.27";"-4.19";"0";"MOL";"0";"24";"7";"5";"0";"358.1562";"0.74";"ZWITTERION";"C16H25N2NaO5S";"CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)[O-].[Na+]";"QXPBTTUOVWMPJN-QBNHLFMHSA-M"
"CHEMBL42403";"BORIC ACID";"BORACIC ACID|BORIC ACID|BORIC ACID (BH3O3)|BORIC ACID (H(SUB 3)BO(SUB 3))|BORICUM ACIDUM|Boric Acid|E-284|E284|INS NO.284|INS-284|NCI-C56417|NSC-81726";"Small molecule";"4.0";"61.83";"10";"17";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"62.0175";"None";"None";"H3BO3";"OB(O)O";"KGBXLFKZBHKPEV-UHFFFAOYSA-N"
"CHEMBL959";"RIMANTADINE";"RIMANTADINE|Rimantadin";"Small molecule";"4.0";"179.31";"129";"657";"2.55";"26.02";"1";"1";"0";"1";"Y";"0.66";"None";"10.14";"2.22";"-0.35";"0";"MOL";"0";"13";"1";"2";"0";"179.1674";"0.19";"BASE";"C12H21N";"CC(N)C12CC3CC(CC(C3)C1)C2";"UBCHPRBFMUDMNC-UHFFFAOYSA-N"
"CHEMBL1200929";"ZINC SULFATE";"NSC-135806|NSC-32677|PENNINE|SOOTHEYE|SULFURIC ACID, ZINC SALT (1:1)|White Vitriol|Z Span|ZINC (AS SULFATE)|ZINC (AS SULPHATE)|ZINC SULFATE|ZINC SULFATE (1:1) HEPTAHYDRATE|ZINC SULFATE (1:1) MONOHYDRATE|ZINC SULFATE (ANHYDROUS)|ZINC SULFATE ANHYDROUS|ZINC SULFATE HYDRATE|ZINC SULFATE MONOHYDRATE|ZINC SULFATE, ANHYDROUS|ZINC SULFATE, UNSPECIFIED|ZINC SULFATE, UNSPECIFIED FORM|ZINC SULFATE, UNSPECIFIED HYDRATE|ZINC SULPHATE|ZINC SULPHATE (1:1) HEPTAHYDRATE|ZINC SULPHATE (1:1) MONOHYDRATE|ZINC SULPHATE ANHYDROUS|ZINC SULPHATE HYDRATE|ZINC SULPHATE, ANHYDROUS|ZINCFRIN|ZINCI SULFAS HEPTAHYDRATE|ZINCI SULFAS MONOHYDRATE|ZINCOMED|ZINCOSOL|ZINCUM SULPHURICUM|ZINDOLE|ZING|ZN SULF CO|Zinc sulfate";"Small molecule";"4.0";"161.45";"3";"3";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"159.8809";"None";"None";"O4SZn";"O=S(=O)([O-])[O-].[Zn+2]";"NWONKYPBYAMBJT-UHFFFAOYSA-L"
"CHEMBL600";"ACETYLCYSTEINE";"5052|A-CYS|ACC-600|ACETYL CYSTEINE|ACETYLCYSTEINE|AIRBRON|Acetadote|BRONCHOLYSIN|CETYLEV|EN-CYS|FABROL|FLUIMICIL|FLUIMUCETIN|FLUIMUCIL|FLUIMUCIL 600|FLUIMUCIL LONG|FLUIMUCIL N|ILUBE|MERCAPTURIC ACID|MUCOSIL-10|MUCOSIL-20|Mucomyst|Mucosil|N-ACETYI-L-CYSTEINE|N-ACETYL-L-CYSTEINE|N-Acetyl-L-Cysteine|NSC-111180|ORISTAR NALC|ORONAC 600|PARVOLEX|RESPAIRE|RESPI-NAC|RK-0202|SIRAN|SOLMUCOL|SYNTEMUCOL|TIXAIR|YOURNAC";"Small molecule";"4.0";"163.20";"72";"369";"-0.49";"66.40";"3";"3";"0";"3";"N";"0.49";"3.82";"None";"-0.71";"-3.97";"0";"MOL";"0";"10";"4";"2";"0";"163.0303";"0.22";"ACID";"C5H9NO3S";"CC(=O)N[C@@H](CS)C(=O)O";"PWKSKIMOESPYIA-BYPYZUCNSA-N"
"CHEMBL1200759";"ANAGRELIDE HYDROCHLORIDE";"AGRELIN|ANAGRELIDE HCL|ANAGRELIDE HYDROCHLORIDE|ANAGRELIDE HYDROCHLORIDE HYDRATE|ANAGRELIDE HYDROCHLORIDE MONOHYDRATE|Agrylin|BL-4162A|BMY-26538-01|NSC-724577|NSC-759170|THROMBOREDUCTIN|XAGRID";"Small molecule";"4.0";"292.55";"13";"15";"1.93";"44.70";"3";"1";"0";"0";"Y";"0.77";"11.25";"3.62";"1.94";"1.94";"1";"MOL";"0";"16";"4";"1";"0";"254.9966";"-0.85";"NEUTRAL";"C10H8Cl3N3O";"Cl.O=C1CN2Cc3c(ccc(Cl)c3Cl)N=C2N1";"TVWRQCIPWUCNMI-UHFFFAOYSA-N"
"CHEMBL1201174";"SITAGLIPTIN PHOSPHATE";"GLACTIV|Janumet Xr|Januvia|MK-0431|MK0431|ONO-5435|SITAGLIPTIN MONOPHOSPHATE|SITAGLIPTIN MONOPHOSPHATE ANHYDROUS|SITAGLIPTIN MONOPHOSPHATE MONOHYDRATE|SITAGLIPTIN PHOSPHATE|SITAGLIPTIN PHOSPHATE ANHYDROUS|SITAGLIPTIN PHOSPHATE HYDRATE|SITAGLIPTIN PHOSPHATE MONOHYDRATE";"Small molecule";"4.0";"523.33";"3";"6";"2.02";"77.04";"5";"1";"0";"4";"N";"0.62";"None";"8.78";"1.26";"-0.14";"2";"MOL";"0";"28";"6";"2";"0";"407.1181";"-1.40";"BASE";"C16H20F6N5O6P";"N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.O.O=P(O)(O)O";"GQPYTJVDPQTBQC-KLQYNRQASA-N"
"CHEMBL695";"TRIMETHADIONE";"A 2297|ABSENTOL|EPIDIONE|J2.519D|MINOALEVIATIN|NSC-15799|NSC-169503|TRIDONE|TRIMETHADIONE|TRIMETHADIONUM|TROXIDONE|Tridione|Trimethadione";"Small molecule";"4.0";"143.14";"134";"2054";"0.37";"46.61";"3";"0";"0";"0";"Y";"0.49";"None";"None";"0.50";"0.50";"0";"MOL";"0";"10";"4";"0";"0";"143.0582";"0.31";"None";"C6H9NO3";"CN1C(=O)OC(C)(C)C1=O";"IRYJRGCIQBGHIV-UHFFFAOYSA-N"
"CHEMBL1046";"AMINOCAPROIC ACID";".EPSILON.-AMINOCAPROIC ACID|177 J.D|177 J.D.|177 JD|177-JD|6-AMINOCAPROIC ACID|AMINOCAPROIC|AMINOCAPROIC ACID|Amicar|CL 10304|CL-10304|CY-116|EACA|EPSIKAPRON|EPSILCAPRAMIN|EPSILON-AMINOCAPROIC ACID|HEXANOIC ACID, 6-AMINO-|NSC-26154|NSC-400230";"Small molecule";"4.0";"131.18";"154";"865";"0.59";"63.32";"2";"2";"0";"5";"N";"0.54";"4.73";"10.21";"-2.00";"-2.00";"0";"MOL";"0";"9";"3";"3";"0";"131.0946";"0.99";"ZWITTERION";"C6H13NO2";"NCCCCCC(=O)O";"SLXKOJJOQWFEFD-UHFFFAOYSA-N"
"CHEMBL3989750";"GLUCOSAMINE SULFATE";"DOLENIO|FAXIMIN|GLUCOSAMINE SULF |GLUCOSAMINE SULFATE|GLUCOSAMINE SULFATE SALT|GLUSARTEL|TIOCONDRAMINA";"Small molecule";"4.0";"456.42";"";"";"-3.25";"116.17";"6";"5";"0";"1";"N";"0.29";"11.73";"8.23";"-3.04";"-3.93";"0";"MOL";"0";"12";"6";"6";"1";"179.0794";"2.14";"NEUTRAL";"C12H28N2O14S";"N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.O=S(=O)(O)O";"CVCQAQVBOPNTFI-AAONGDSNSA-N"
"CHEMBL1200832";"TERBINAFINE HYDROCHLORIDE";"ATHLETE'S FOOT|BRAMAZIL|BRAMIZIL|LAMISIL|LAMISIL AT|LAMISIL ONCE|MUZONAL|NSC-759113|TERBINA|TERBINAFINE (AS HYDROCHLORIDE)|TERBINAFINE HCL|TERBINAFINE HYDROCHLORIDE|TERBINE|Terbinafine Hydrochloride";"Small molecule";"4.0";"327.90";"25";"46";"4.88";"3.24";"1";"0";"0";"4";"N";"0.73";"None";"8.86";"5.53";"4.06";"2";"MOL";"0";"22";"1";"0";"0";"291.1987";"-0.03";"BASE";"C21H26ClN";"CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12.Cl";"BWMISRWJRUSYEX-SZKNIZGXSA-N"
"CHEMBL1213583";"GESTODENE";"GESTODENE|SH B 331|SH-B-331";"Small molecule";"3.0";"310.44";"29";"56";"3.66";"37.30";"2";"1";"0";"1";"N";"0.59";"None";"None";"3.46";"3.46";"0";"MOL";"0";"23";"2";"1";"0";"310.1933";"1.84";"NEUTRAL";"C21H26O2";"C#C[C@]1(O)C=C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC";"SIGSPDASOTUPFS-XUDSTZEESA-N"
"CHEMBL3544906";"BENZPHETAMINE HYDROCHLORIDE";"BENZFETAMINE HYDROCHLORIDE|BENZPHETAMINE CHLORIDE|BENZPHETAMINE HCL|BENZPHETAMINE HYDROCHLORIDE|BENZPHETAMINE HYDROCHLORIDE CIII|Didrex|NSC-10937|U-0441";"Small molecule";"4.0";"275.82";"";"";"3.75";"3.24";"1";"0";"0";"5";"N";"0.77";"None";"9.72";"4.34";"2.05";"2";"MOL";"0";"18";"1";"0";"0";"239.1674";"-0.81";"BASE";"C17H22ClN";"C[C@@H](Cc1ccccc1)N(C)Cc1ccccc1.Cl";"ANFSNXAXVLRZCG-RSAXXLAASA-N"
"CHEMBL3707372";"VOXILAPREVIR";"GS-9857|VOXILAPREVIR";"Small molecule";"4.0";"861.02";"";"";"5.35";"195.22";"11";"3";"3";"8";"N";"0.31";"3.75";"None";"5.77";"4.83";"2";"MOL";"0";"60";"15";"3";"3";"860.3954";"0.41";"ACID";"C42H58F2N6O9S";"CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C(C)C";"MKDALIOACIEUJM-XCFCBFDASA-N"
"CHEMBL544";"MEQUINOL";"4-HYDROXYANISOLE|4-METHOXYPHENOL|4HA|BMS-181158|HQMME; HYDROXYQUINONE METHYL ETHER|LEUCOBASAL|LEUCODINE B|MECHINOLUM|MENTHYL ANTHRANILATE|MEQUINOL|NOVO-DERMOQUINONA|NSC-4960|P-GUAIACOL|P-HYDROXYANISOLE";"Small molecule";"4.0";"124.14";"72";"114";"1.40";"29.46";"2";"1";"0";"1";"Y";"0.61";"9.94";"None";"1.51";"1.51";"1";"MOL";"0";"9";"2";"1";"0";"124.0524";"0.37";"NEUTRAL";"C7H8O2";"COc1ccc(O)cc1";"NWVVVBRKAWDGAB-UHFFFAOYSA-N"
"CHEMBL1200880";"DIPHEMANIL METHYLSULFATE";"DIPHEMANIL METHYLSULFATE|DIPHEMANIL METHYLSULPHATE|DIPHEMANIL METILSULFATE|NSC-41725|Prantal";"Small molecule";"4.0";"389.52";"7";"17";"4.36";"0.00";"0";"0";"0";"2";"N";"0.72";"None";"None";"-0.15";"-0.15";"2";"MOL";"0";"21";"1";"0";"0";"278.1903";"0.18";"None";"C21H27NO4S";"COS(=O)(=O)[O-].C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1";"BREMLQBSKCSNNH-UHFFFAOYSA-M"
"CHEMBL3833358";"HALQUINOLS";"HALQUINOL|HALQUINOLS|Quinolor|SO 16,401|SQ 16,401|SQ-16401|VALPEDA";"Small molecule";"4.0";"573.26";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"571.0024";"None";"None";"C27H17Cl4N3O3";"Oc1c(Cl)cc(Cl)c2cccnc12.Oc1c(Cl)ccc2cccnc12.Oc1ccc(Cl)c2cccnc12";"XCQBENAYFZFNAR-UHFFFAOYSA-N"
"CHEMBL1697768";"SODIUM PICOSULFATE";"CITRAFLEET|DA 1773|DA-1773|DULCOLAX PICO|GUTTALAX-FHER|LA 391|LA-391|LAXOBERAL|LAXOBERON|NEOPAX|OTC CONCEPTS|PICO-SALAX|PICOLAX|PICOSULFATE SODIUM|PICOSULFATE SODIUM ANHYDROUS|PICOSULFATE SODIUM HYDRATE|SODIUM PICOSULFATE|SODIUM PICOSULFATE ANHYDROUS|SODIUM PICOSULFATE HYDRATE|SODIUM PICOSULFATE MONOHYDRATE|SODIUM PICOSULPHATE|SODIUM PICOSULPHATE ANHYDROUS|SODIUM PICOSULPHATE MONOHYDRATE";"Small molecule";"4.0";"481.42";"3";"7";"2.63";"140.09";"7";"2";"0";"7";"N";"0.53";"-2.49";"4.08";"-1.52";"-1.91";"3";"MOL";"0";"29";"9";"2";"0";"437.0239";"-0.21";"ACID";"C18H13NNa2O8S2";"O=S(=O)([O-])Oc1ccc(C(c2ccc(OS(=O)(=O)[O-])cc2)c2ccccn2)cc1.[Na+].[Na+]";"GOZDTZWAMGHLDY-UHFFFAOYSA-L"
"CHEMBL4173394";"BRILLIANT BLUE G";"BBG-250|BRILLIANT BLUE G|C.I. ACID BLUE 90|COOMASSIE BLUE G 250|COOMASSIE BLUE G-250|COOMASSIE BRILLIANT BLUE G|NSC-328382|TISSUEBLUE";"Small molecule";"4.0";"854.04";"7";"37";"9.31";"139.08";"8";"2";"2";"15";"N";"0.08";"-2.26";"3.73";"5.64";"5.86";"5";"MOL";"0";"59";"10";"2";"2";"831.3012";"-0.69";"ACID";"C47H48N3NaO7S2";"CCOc1ccc(Nc2ccc(/C(=C3/C=C/C(=[N+](/CC)Cc4cccc(S(=O)(=O)[O-])c4)C=C3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)[O-])c4)cc3C)cc2)cc1.[Na+]";"RWVGQQGBQSJDQV-UHFFFAOYSA-M"
"CHEMBL2104793";"PYROVALERONE HYDROCHLORIDE";"CENTROTON|F 1983|F-1983|PYROVALERONE HCL|PYROVALERONE HYDROCHLORIDE|SP-1059|THYMERGIX";"Small molecule";"4.0";"281.83";"";"";"3.44";"20.31";"2";"0";"0";"5";"N";"0.74";"None";"7.93";"3.88";"3.23";"1";"MOL";"0";"18";"2";"0";"0";"245.1780";"-0.78";"NEUTRAL";"C16H24ClNO";"CCCC(C(=O)c1ccc(C)cc1)N1CCCC1.Cl";"MWRACNBZNVAJHE-UHFFFAOYSA-N"
"CHEMBL505";"CHLORPHENIRAMINE";"Antagonate|CHLOR-TRIMETON|CHLORPHENAMINE|CHLORPHENIRAMINE|Chlorpheniramine|Isoclor|Kloromin|Phenetron|Teldrin";"Small molecule";"4.0";"274.80";"48";"1573";"3.82";"16.13";"2";"0";"0";"5";"N";"0.82";"None";"9.47";"3.58";"1.52";"2";"MOL";"0";"19";"2";"0";"0";"274.1237";"-1.38";"BASE";"C16H19ClN2";"CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1";"SOYKEARSMXGVTM-UHFFFAOYSA-N"
"CHEMBL1200383";"BENZTROPINE MESYLATE";"BENZATROPINE MESILATE|BENZTROPINE MESILATE|BENZTROPINE MESYLATE|BENZTROPINE METHANESULFONATE|Cogentin|NSC-169913";"Small molecule";"4.0";"403.54";"81";"146";"4.42";"12.47";"2";"0";"0";"4";"N";"0.83";"None";"9.54";"4.19";"2.06";"2";"MOL";"0";"23";"2";"0";"0";"307.1936";"0.20";"BASE";"C22H29NO4S";"CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccccc1)C2.CS(=O)(=O)O";"CPFJLLXFNPCTDW-BWSPSPBFSA-N"
"CHEMBL1201134";"LUBIPROSTONE";"Amitiza|LUBIPROSTONE|RU-0211";"Small molecule";"4.0";"390.47";"3";"5";"4.31";"83.83";"4";"2";"0";"11";"N";"0.51";"4.30";"None";"4.56";"1.60";"0";"MOL";"0";"27";"5";"2";"0";"390.2218";"1.08";"ACID";"C20H32F2O5";"CCCCC(F)(F)[C@@]1(O)CC[C@H]2[C@@H](CC(=O)[C@@H]2CCCCCCC(=O)O)O1";"WGFOBBZOWHGYQH-MXHNKVEKSA-N"
"CHEMBL1200751";"MERCAPTOPURINE";"6-MERCAPTOPURINE|6-MERCAPTOPURINE MONOHYDRATE|MERCAPTOPURINE|MERCAPTOPURINE ANHYDROUS|MERCAPTOPURINE HYDRATE|MERCAPTOPURINUM|NSC-755|NSC-759614|PURI-NETHOL|PURIXAN|Purinethol|XALUPRINE";"Small molecule";"4.0";"170.20";"15";"28";"0.64";"54.46";"4";"2";"0";"0";"N";"0.43";"7.51";"2.19";"0.35";"0.11";"2";"MOL";"0";"10";"4";"1";"0";"152.0157";"-0.70";"NEUTRAL";"C5H6N4OS";"O.S=c1[nH]cnc2nc[nH]c12";"WFFQYWAAEWLHJC-UHFFFAOYSA-N"
"CHEMBL356388";"ETAZOLATE";"EHT-0202|ETAZOLATE|Etazolate|SQ-20009";"Small molecule";"2.0";"289.34";"23";"44";"2.44";"81.40";"7";"1";"0";"5";"N";"0.52";"None";"4.76";"2.18";"2.18";"2";"MOL";"0";"21";"7";"1";"0";"289.1539";"-1.86";"NEUTRAL";"C14H19N5O2";"CCOC(=O)c1cnc2c(cnn2CC)c1NN=C(C)C";"OPQRBXUBWHDHPQ-UHFFFAOYSA-N"
"CHEMBL586702";"ZSTK-474";"GNF-PF-5468|TCMDC-137004|ZSTK-474|ZSTK474";"Small molecule";"2.0";"417.42";"77";"993";"1.82";"81.43";"9";"0";"0";"4";"N";"0.64";"None";"5.88";"3.38";"3.36";"3";"MOL";"0";"30";"9";"0";"0";"417.1725";"-1.28";"NEUTRAL";"C19H21F2N7O2";"FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1";"HGVNLRPZOWWDKD-UHFFFAOYSA-N"
"CHEMBL1110";"ALOSETRON";"A03AE01|ALOSETRON|Alosetron|Lotronex";"Small molecule";"4.0";"294.36";"140";"386";"2.41";"53.92";"3";"1";"0";"2";"Y";"0.79";"13.32";"6.81";"1.21";"1.12";"3";"MOL";"0";"22";"5";"1";"0";"294.1481";"-0.77";"NEUTRAL";"C17H18N4O";"Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O";"JSWZEAMFRNKZNL-UHFFFAOYSA-N"
"CHEMBL435";"HYDROCHLOROTHIAZIDE";"APO-HYDRO|APRESAZIDE|CAROZIDE|CHLOROSULTHIADIL|COPALIA-HCT|DAFIRO-HCT|DIHYDROCHLORURITE|ESIDREX|EXFORGE-HCT|Esidrix|HCTZ|HIDROTIAZIDA|HYDRO-D|HYDROCHLOROTHIAIZIDE|HYDROCHLOROTHIAZIDE|HYDROCHLOROTHIAZIDE INTENSOL|HYDROCHLOROTHIAZIDUM|HYDROSALURIC|Hydrochlorothiazide|Hydrodiuril|IDROTIAZIDE|IMPRIDA-HCT|LOTENSIN HCT|MEGADIURIL|MICROZIDE|NEWTOLIDE|NSC-53477|Oretic|PANTEMON|RASILEZ-HCT|SERVITHIAZID|SU-5879|UNIPRES|VETIDREX|Zide";"Small molecule";"4.0";"297.75";"235";"1315";"-0.35";"118.36";"5";"3";"0";"1";"N";"0.65";"9.09";"None";"-0.58";"-0.58";"1";"MOL";"0";"17";"7";"4";"0";"296.9645";"-1.23";"NEUTRAL";"C7H8ClN3O4S2";"NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O";"JZUFKLXOESDKRF-UHFFFAOYSA-N"
"CHEMBL185";"FLUOROURACIL";"5 FU|5-FLUORURACIL|5-FU|5-Fluorouracil|5.F.U.|ACCUSITE|ACTIKERALL|Adrucil|Carac|EFUDIX|Efudex|FLUORO-URACIL ROCHE|FLUOROURACIL|FLUOROURACILUM|FLUOROURICIL|FLURACIL|Fluoroplex|NSC-19893|PHTHORURACIL|QUEROPLEX|RO 2-9757|RO-2-9757|RO-29757|TOLAK";"Small molecule";"4.0";"130.08";"501";"6248";"-0.80";"65.72";"2";"2";"0";"0";"N";"0.48";"7.18";"None";"-0.66";"-1.08";"1";"MOL";"0";"9";"4";"2";"0";"130.0179";"-0.80";"NEUTRAL";"C4H3FN2O2";"O=c1[nH]cc(F)c(=O)[nH]1";"GHASVSINZRGABV-UHFFFAOYSA-N"
"CHEMBL249856";"ENOXIMONE";"ENOXIMONE|MDL 17,043|MDL-17043|Perfan";"Small molecule";"4.0";"248.31";"53";"149";"1.96";"65.72";"3";"2";"0";"3";"N";"0.64";"9.68";"None";"1.84";"1.84";"2";"MOL";"0";"17";"4";"2";"0";"248.0619";"-1.04";"NEUTRAL";"C12H12N2O2S";"CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1";"ZJKNESGOIKRXQY-UHFFFAOYSA-N"
"CHEMBL122270";"LOBELINE";"(-)-Lobeline|.ALPHA.-LOBELINE|Alpha-Lobeline|Alpha-Lobeline Hydrochloride|INFLATINE|LOBELINE|LOBELINE HYDROCHLORIDE|LOBELINUM|NSC-757421";"Small molecule";"2.0";"337.46";"26";"56";"4.24";"40.54";"3";"1";"0";"6";"N";"0.80";"None";"8.77";"3.78";"2.40";"2";"MOL";"0";"25";"3";"1";"0";"337.2042";"0.51";"BASE";"C22H27NO2";"CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1";"MXYUKLILVYORSK-HBMCJLEFSA-N"
"CHEMBL979";"MEPROBAMATE";"AMOSENE|BAMATE|Equanil|MEPRIAM|MEPROBAMATE|MEPROBAMATE CIV|MEPROSPAN|Meprobamate|Miltown|NEURAMATE|NSC-30418|TENAVOID|TRANMEP";"Small molecule";"4.0";"218.25";"18";"83";"0.98";"104.64";"4";"2";"0";"6";"N";"0.69";"None";"None";"0.93";"0.93";"0";"MOL";"0";"15";"6";"4";"0";"218.1267";"0.50";"NEUTRAL";"C9H18N2O4";"CCCC(C)(COC(N)=O)COC(N)=O";"NPPQSCRMBWNHMW-UHFFFAOYSA-N"
"CHEMBL452231";"TENIPOSIDE";"NSC-122819|TENIPOSIDE|VM-26|VM26|Vumon";"Small molecule";"4.0";"656.66";"35";"152";"2.75";"160.83";"14";"3";"2";"6";"N";"0.33";"9.33";"None";"2.78";"2.78";"3";"MOL";"0";"46";"13";"3";"2";"656.1564";"1.36";"NEUTRAL";"C32H32O13S";"COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](c6cccs6)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O";"NRUKOCRGYNPUPR-QBPJDGROSA-N"
"CHEMBL4300152";"SILVER DIAMMINE FLUORIDE";"";"Small molecule";"3.0";"126.87";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"125.9035";"None";"None";"AgF";"F[Ag]";"REYHXKZHIMGNSE-UHFFFAOYSA-M"
"CHEMBL19224";"PAPAVERINE";"NSC-136630|PAPAVERINE|PAPAVERINUM|Papaverine";"Small molecule";"4.0";"339.39";"189";"2071";"3.86";"49.81";"5";"0";"0";"6";"N";"0.68";"None";"6.03";"3.08";"3.06";"3";"MOL";"0";"25";"5";"0";"0";"339.1471";"0.12";"NEUTRAL";"C20H21NO4";"COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC";"XQYZDYMELSJDRZ-UHFFFAOYSA-N"
"CHEMBL834";"PAMIDRONIC ACID";"CGP-23339AE|PAMIDRONATE|PAMIDRONIC ACID|Pamidronate|Pamidronic Acid|RIBODROAT";"Small molecule";"4.0";"235.07";"42";"175";"-1.66";"161.31";"4";"6";"1";"4";"N";"0.32";"0.67";"9.86";"-4.54";"-6.91";"0";"MOL";"0";"13";"8";"7";"1";"235.0011";"0.59";"ZWITTERION";"C3H11NO7P2";"NCCC(O)(P(=O)(O)O)P(=O)(O)O";"WRUUGTRCQOWXEG-UHFFFAOYSA-N"
"CHEMBL3989821";"TUBOCURARINE CHLORIDE";"CURARE|JEXIN|NSC-757362|TUBAINE|TUBARINE|TUBARINE PENTAHYDRATE|TUBOCURARINE CHLORIDE|TUBOCURARINE CHLORIDE ANHYDROUS|TUBOCURARINE CHLORIDE, ANHYDROUS|TUBOCURARINI CHLORIDUM";"Small molecule";"4.0";"771.73";"2";"4";"6.70";"80.62";"7";"2";"2";"2";"N";"0.24";"8.54";"7.98";"3.23";"2.32";"4";"MOL";"0";"45";"8";"2";"2";"609.2959";"2.26";"NEUTRAL";"C37H52Cl2N2O11";"COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C.Cl.O.O.O.O.O.[Cl-]";"WMIZITXEJNQAQK-GGDSLZADSA-N"
"CHEMBL488937";"CG-400549";"CG-400459|CG-400549|CG400549|NILOFABICIN";"Small molecule";"2.0";"340.45";"37";"139";"3.47";"57.25";"5";"1";"0";"6";"N";"0.70";"None";"4.01";"3.29";"3.29";"3";"MOL";"0";"24";"4";"2";"0";"340.1245";"-1.61";"NEUTRAL";"C19H20N2O2S";"Cc1c(N)cccc1Cn1ccc(OCCc2cccs2)cc1=O";"YCLREGRRHGLOAK-UHFFFAOYSA-N"
"CHEMBL503160";"FUMARIC ACID";"2-BUTENEDIOIC ACID, (E)-|ALLOMALEIC-ACID|BOLETIC-ACID|E-297|E297|FEMA NO. 2488|FUMARATE|FUMARIC ACID|FUMARICUM ACIDUM|Fumaric Acid|INS NO.297|INS-297|MONOSODIUM FUMARATE|NSC-2752";"Small molecule";"4.0";"116.07";"81";"128";"-0.29";"74.60";"2";"2";"0";"2";"N";"0.49";"3.35";"None";"-0.04";"-6.51";"0";"MOL";"0";"8";"4";"2";"0";"116.0110";"0.54";"ACID";"C4H4O4";"O=C(O)/C=C/C(=O)O";"VZCYOOQTPOCHFL-OWOJBTEDSA-N"
"CHEMBL2103827";"DROXIDOPA";"DOPS|DROXIDOPA|L-DOPS|L-THREO-DOPS|NORTHERA";"Small molecule";"4.0";"213.19";"5";"13";"-0.46";"124.01";"5";"5";"0";"3";"N";"0.43";"1.46";"8.72";"-2.71";"-2.73";"1";"MOL";"0";"15";"6";"6";"1";"213.0637";"1.15";"ZWITTERION";"C9H11NO5";"N[C@H](C(=O)O)[C@H](O)c1ccc(O)c(O)c1";"QXWYKJLNLSIPIN-JGVFFNPUSA-N"
"CHEMBL122";"ROFECOXIB";"M01AH02|MK-0966|MK-966|MK0966|NSC-720256|NSC-758705|ROFECOXIB|TRM-201|TRM201|Vioxx";"Small molecule";"4.0";"314.36";"213";"1529";"2.56";"60.44";"4";"0";"0";"3";"N";"0.82";"13.12";"None";"2.56";"2.56";"2";"MOL";"0";"22";"4";"0";"0";"314.0613";"-0.07";"NEUTRAL";"C17H14O4S";"CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1";"RZJQGNCSTQAWON-UHFFFAOYSA-N"
"CHEMBL589390";"LATREPIRDINE";"DIMEBOLIN|DIMEBON|LATREPIRDINE|PF-01913539";"Small molecule";"3.0";"319.45";"50";"1161";"3.88";"21.06";"3";"0";"0";"3";"N";"0.73";"None";"7.14";"3.41";"3.21";"3";"MOL";"0";"24";"3";"0";"0";"319.2048";"-1.06";"NEUTRAL";"C21H25N3";"Cc1ccc2c(c1)c1c(n2CCc2ccc(C)nc2)CCN(C)C1";"JNODQFNWMXFMEV-UHFFFAOYSA-N"
"CHEMBL1721515";"TETRAXETAN";"DOT-A|DOTA|DOTA ACID|NSC-681107|TETRAXETAN";"Small molecule";"3.0";"404.42";"70";"72";"-2.45";"162.16";"8";"4";"0";"8";"N";"0.34";"1.25";"9.28";"-7.55";"-13.83";"0";"MOL";"0";"28";"12";"4";"1";"404.1907";"-0.36";"ZWITTERION";"C16H28N4O8";"O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1";"WDLRUFUQRNWCPK-UHFFFAOYSA-N"
"CHEMBL1256175";"TILARGININE ACETATE";"ANO-1020|L-NMMA ACETATE|NG-METHYL-L-ARGININE ACETATE SALT|NG-METHYLARGININE ACETATE|NG-MONOMETHYL-L-ARGININE ACETATE|TARGININE ACETATE|TILARGININE ACETATE";"Small molecule";"3.0";"248.28";"19";"39";"-1.08";"111.23";"3";"5";"0";"5";"N";"0.21";"2.48";"12.64";"-2.87";"-4.56";"0";"MOL";"0";"13";"6";"6";"1";"188.1273";"1.41";"ZWITTERION";"C9H20N4O4";"CC(=O)O.CNC(=N)NCCC[C@H](N)C(=O)O";"IKPNWIGTWUZCKM-JEDNCBNOSA-N"
"CHEMBL438";"SULFAMERAZINE";"Mesulfa|Methypyrimal|NSC-27259|SULFAMERAZINE|SULFAMERAZINE (TRISULFAPYRIMIDINES)|SULPHAMERAZINE|Sulfamerazine|Sulfamethyldiazine|Sumedin";"Small molecule";"4.0";"264.31";"127";"321";"1.17";"97.97";"5";"2";"0";"3";"N";"0.81";"6.99";"2.00";"0.52";"0.08";"2";"MOL";"0";"18";"6";"3";"0";"264.0681";"-1.71";"NEUTRAL";"C11H12N4O2S";"Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1";"QPPBRPIAZZHUNT-UHFFFAOYSA-N"
"CHEMBL1200448";"TILUDRONATE DISODIUM";"SR 41319B|SR-41319B|Skelid|TILUDRONATE DISODIUM|TILUDRONATE DISODIUM ANHYDROUS|TILUDRONATE SODIUM|TILUDRONIC ACID DISODIUM SALT";"Small molecule";"4.0";"362.58";"9";"20";"2.07";"115.06";"3";"4";"0";"4";"N";"0.50";"1.03";"None";"1.32";"-3.47";"1";"MOL";"0";"17";"6";"4";"0";"317.9284";"-0.78";"ACID";"C7H7ClNa2O6P2S";"O=P([O-])(O)C(Sc1ccc(Cl)cc1)P(=O)([O-])O.[Na+].[Na+]";"SKUHWSDHMJMHIW-UHFFFAOYSA-L"
"CHEMBL1200629";"VECURONIUM BROMIDE";"Musculax|NSC-759184|Norcuron|ORG NC 45|ORG-NC 45|PANCURONIUM BROMIDE IMPURITY, VECURONIUM BROMIDE -|VECURONIUM BROMIDE";"Small molecule";"4.0";"637.74";"124";"803";"5.97";"55.84";"5";"0";"2";"4";"N";"0.32";"None";"9.65";"0.89";"-1.34";"0";"MOL";"0";"40";"6";"0";"2";"557.4313";"1.54";"BASE";"C34H57BrN2O4";"CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CCCCC1.[Br-]";"VEPSYABRBFXYIB-PWXDFCLTSA-M"
"CHEMBL308954";"ETRAVIRINE";"ETRAVIRINE|INTELENCE|R-165335|R165335|TMC 125|TMC-125|TMC125";"Small molecule";"4.0";"435.29";"39";"1356";"4.72";"120.64";"7";"2";"0";"4";"N";"0.61";"10.99";"3.49";"5.54";"5.54";"3";"MOL";"0";"28";"7";"3";"0";"434.0491";"-1.05";"NEUTRAL";"C20H15BrN6O";"Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br";"PYGWGZALEOIKDF-UHFFFAOYSA-N"
"CHEMBL1256686";"CALCIMYCIN";"A-23187|ANTIBIOTIC A-23187|CALCIMYCIN";"Small molecule";"2.0";"523.63";"83";"194";"5.53";"126.68";"7";"3";"2";"7";"N";"0.35";"4.16";"1.68";"5.38";"2.32";"3";"MOL";"0";"38";"9";"3";"2";"523.2682";"0.77";"ACID";"C29H37N3O6";"CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O";"HIYAVKIYRIFSCZ-CYEMHPAKSA-N"
"CHEMBL1650";"CORTISONE ACETATE";"CORTATE|CORTELAN|CORTISONE|CORTISONE 21-ACETATE|CORTISONE ACETATE|CORTISONE ACETICUM|CORTISTAB|CORTISYL|Cortisone Acetate|Cortone|NSC-49420";"Small molecule";"4.0";"402.49";"128";"306";"2.56";"97.74";"6";"1";"0";"3";"N";"0.73";"12.60";"None";"2.10";"2.10";"0";"MOL";"0";"29";"6";"1";"0";"402.2042";"1.96";"NEUTRAL";"C23H30O6";"CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C";"ITRJWOMZKQRYTA-RFZYENFJSA-N"
"CHEMBL22242";"REMOXIPRIDE";"A 33547|A-33547|FLA 731|FLA-731(-)|REMOXIPRIDE|Roxiam";"Small molecule";"4.0";"371.28";"35";"130";"2.68";"50.80";"4";"1";"0";"6";"N";"0.84";"13.06";"8.40";"2.34";"1.30";"1";"MOL";"0";"22";"5";"1";"0";"370.0892";"-0.68";"NEUTRAL";"C16H23BrN2O3";"CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC";"GUJRSXAPGDDABA-NSHDSACASA-N"
"CHEMBL21731";"MAPROTILINE";"BA-34,276 FREE BASE|BA-34,276 [AS HYDROCHLORIDE]|BA-34276 FREE BASE|MAPROTILINE";"Small molecule";"4.0";"277.41";"171";"741";"4.21";"12.03";"1";"1";"0";"4";"N";"0.83";"None";"10.54";"4.37";"1.48";"2";"MOL";"0";"21";"1";"1";"0";"277.1830";"0.83";"BASE";"C20H23N";"CNCCCC12CCC(c3ccccc31)c1ccccc12";"QSLMDECMDJKHMQ-UHFFFAOYSA-N"
"CHEMBL524004";"MEPENZOLATE";"MEPENZOLATE|MEPENZOLATE BROMIDE FREE BASE|MEPENZOLATE CATION|MEPENZOLATE ION";"Small molecule";"4.0";"340.44";"2";"5";"2.70";"46.53";"3";"1";"0";"4";"N";"0.69";"11.05";"None";"-0.97";"-0.97";"2";"MOL";"0";"25";"4";"1";"0";"340.1907";"0.30";"NEUTRAL";"C21H26NO3+";"C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1";"GKNPSSNBBWDAGH-UHFFFAOYSA-N"
"CHEMBL48802";"SULFORAPHANE";"(-)-SULFORAPHANE|(R)-SULFORAPHANE|4-(Methylsulfinyl)Butyl Isothiocyanate|SULFORAPHANE|SULFORAPHANE, (R)-";"Small molecule";"3.0";"177.29";"66";"383";"1.25";"35.42";"3";"0";"0";"5";"N";"0.27";"None";"0.87";"0.22";"0.22";"0";"MOL";"0";"10";"2";"0";"0";"177.0282";"0.73";"NEUTRAL";"C6H11NOS2";"C[S+]([O-])CCCCN=C=S";"SUVMJBTUFCVSAD-UHFFFAOYSA-N"
"CHEMBL363449";"NADIFLOXACIN";"ACUATIM|JINOFLOXACIN|NADIFLOXACIN|NSC-759622|OPC 7251|OPC-7251";"Small molecule";"3.0";"360.38";"22";"52";"2.31";"82.77";"5";"2";"0";"2";"N";"0.86";"5.94";"0.44";"1.84";"0.37";"2";"MOL";"0";"26";"6";"2";"0";"360.1485";"-0.23";"ACID";"C19H21FN2O4";"CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23";"JYJTVFIEFKZWCJ-UHFFFAOYSA-N"
"CHEMBL4594459";"APG-1387";"APG 1387|APG-1387|APG-1387 (SMAC MIMETIC)|APG1387|SM-1387";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4650429";"TOZINAMERAN";"BNT-162B2|BNT162B2|COMIRNATY|COMIRNATY MRNA|PFIZER COVID-19 VACCINE|RNA INGREDIENT BNT-162B2|TOZINAMERAN";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201507";"GLATIRAMER ACETATE";"COP-1|COPOLYMER-1|Copaxone|GLATIRAMER ACETATE|GLATOPA|Glatiramer acetate";"Small molecule";"4.0";"";"1";"17";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545223";"GW493838";"GW-493838|GW-493838 X|GW-493838X|GW493838";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297443";"TECHNETIUM TC-99M";"TECHNEGAS|TECHNETIUM (99MTC)|TECHNETIUM (TC 99M)|TECHNETIUM 99M|TECHNETIUM 99M METAL|TECHNETIUM TC 99M|TECHNETIUM TC-99M|TECHNETIUM, TC-99M|TECHNETIUM,TC-99M";"Small molecule";"3.0";"98.91";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"1";"None";"None";"None";"None";"96.9064";"None";"None";"Tc";"";""
"CHEMBL2364665";"ASTODRIMER";"6436 (NIH Compound Number)|ASTODRIMER|BRI 7013|BRI-7013|BRI7013|SPL 7013|SPL-7013|SPL7013|VivaGel";"Small molecule";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL544665";"FINGOLIMOD HYDROCHLORIDE";"FINGOLIMOD|FINGOLIMOD (AS HYDROCHLORIDE)|FINGOLIMOD HCL|FINGOLIMOD HYDROCHLORID|FINGOLIMOD HYDROCHLORIDE|FTY-720 HYDROCHLORIDE|FTY720|FTY720 HYDROCHLORIDE|GILENIA|GILENYA";"Small molecule";"4.0";"343.94";"11";"106";"3.20";"66.48";"3";"3";"0";"12";"N";"0.52";"None";"9.38";"4.06";"2.12";"1";"MOL";"0";"22";"3";"4";"0";"307.2511";"0.66";"BASE";"C19H34ClNO2";"CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1.Cl";"SWZTYAVBMYWFGS-UHFFFAOYSA-N"
"CHEMBL539770";"TERODILINE HYDROCHLORIDE";"MICTURIN 12.5|MICTURIN 25|TERODILINE HYDROCHLORIDE";"Small molecule";"4.0";"317.90";"5";"7";"4.99";"12.03";"1";"1";"0";"5";"N";"0.81";"None";"10.62";"5.16";"2.23";"2";"MOL";"0";"21";"1";"1";"0";"281.2143";"-0.22";"BASE";"C20H28ClN";"CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C.Cl";"RNGHAJVBYQPLAZ-UHFFFAOYSA-N"
"CHEMBL1485";"ARGININE";"ARGININE|Arginine|L-ARGININE|NSC-206269";"Small molecule";"4.0";"174.20";"54";"165";"-1.34";"125.22";"3";"5";"0";"5";"N";"0.20";"2.41";"12.41";"-3.16";"-4.85";"0";"MOL";"0";"12";"6";"7";"1";"174.1117";"1.02";"ZWITTERION";"C6H14N4O2";"N=C(N)NCCC[C@H](N)C(=O)O";"ODKSFYDXXFIFQN-BYPYZUCNSA-N"
"CHEMBL1200347";"ISOPROPAMIDE IODIDE";"DIPRAMID|DIPRAMIDE|Darbid|ISAMID|ISOPROPAMIDE (AS IODIDE)|ISOPROPAMIDE IODIDE|ISOPROPONUM IODIDE|MARYGIN-M|NSC-15521|PIACCAMIDE|PRIAMIDE|PRIAZIMIDE|SANULCIN|SKF-4740|TYRIMIDE";"Small molecule";"4.0";"480.43";"14";"18";"4.11";"43.09";"1";"1";"0";"8";"N";"0.71";"None";"None";"0.14";"0.14";"2";"MOL";"0";"26";"3";"2";"0";"353.2587";"0.14";"NEUTRAL";"C23H33IN2O";"CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C.[I-]";"BFSMWENDZZIWPW-UHFFFAOYSA-N"
"CHEMBL1085699";"MANIDIPINE 6300";"ARTEDIL|FRANIDIPINE|MANIDIPINE|MANIDIPINE 6300|MANIDIPINE HYDROCHLORIDE";"Small molecule";"3.0";"610.71";"13";"38";"4.95";"114.25";"9";"1";"1";"10";"N";"0.19";"None";"7.89";"5.19";"4.58";"3";"MOL";"0";"45";"10";"1";"1";"610.2791";"-1.04";"NEUTRAL";"C35H38N4O6";"COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1";"ANEBWFXPVPTEET-UHFFFAOYSA-N"
"CHEMBL1902981";"EPERISONE";"EPERISONE|EPERISONE HYDROCHLORIDE";"Small molecule";"3.0";"259.39";"109";"646";"3.55";"20.31";"2";"0";"0";"5";"N";"0.75";"None";"8.77";"4.01";"2.62";"1";"MOL";"0";"19";"2";"0";"0";"259.1936";"-0.71";"BASE";"C17H25NO";"CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1";"SQUNAWUMZGQQJD-UHFFFAOYSA-N"
"CHEMBL3545254";"OLESOXIME";"4-CHOLEST-EN-3-ONE, OXIME|CHOLEST-4-EN-3-ONE, OXIME|NSC-21311|OLESOXIME|TRO-19622|TRO19622";"Small molecule";"3.0";"399.66";"2";"4";"7.86";"32.59";"2";"1";"1";"5";"N";"0.37";"11.46";"3.37";"7.69";"7.69";"0";"MOL";"0";"29";"2";"1";"1";"399.3501";"1.91";"NEUTRAL";"C27H45NO";"CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=NO)CC[C@]4(C)[C@H]3CC[C@]12C";"QNTASHOAVRSLMD-GYKMGIIDSA-N"
"CHEMBL39736";"BUFORMIN";"BUFORMIN|BUFORMIN HYDROCHLORIDE|DBV|W 37";"Small molecule";"4.0";"157.22";"11";"49";"-0.21";"97.78";"2";"5";"0";"3";"N";"0.22";"None";"12.13";"0.14";"-4.49";"0";"MOL";"0";"11";"5";"6";"1";"157.1327";"-0.03";"BASE";"C6H15N5";"CCCCNC(=N)NC(=N)N";"XSEUMFJMFFMCIU-UHFFFAOYSA-N"
"CHEMBL1430";"PENICILLAMINE";"Cuprimine|D Mercaptovaline|D Penicillamine|D-3-MERCAPTOVALINE|DIMETHYLCYSTEINE|DISTAMINE|Depen|NSC-758421|NSC-81549|PENICILLAMINE|Trolovol";"Small molecule";"4.0";"149.21";"142";"2222";"0.11";"63.32";"3";"3";"0";"2";"N";"0.49";"2.56";"9.09";"-2.15";"-2.15";"0";"MOL";"0";"9";"3";"3";"0";"149.0510";"1.17";"ZWITTERION";"C5H11NO2S";"CC(C)(S)[C@@H](N)C(=O)O";"VVNCNSJFMMFHPL-VKHMYHEASA-N"
"CHEMBL148";"IMIPENEM";"IMIPENEM|Imipenem|MK-0787";"Small molecule";"4.0";"299.35";"278";"6629";"-0.18";"113.72";"5";"4";"0";"7";"N";"0.22";"3.44";"11.80";"-3.80";"-3.80";"0";"MOL";"0";"20";"7";"4";"0";"299.0940";"0.89";"ZWITTERION";"C12H17N3O4S";"C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12";"ZSKVGTPCRGIANV-ZXFLCMHBSA-N"
"CHEMBL1551";"URSODIOL";"Actigall|CHOLURSO|DESTOLIT|NSC-683769|URDOX|URSO 250|URSO FORTE|URSODEOXYCHOLATE|URSODEOXYCHOLIC ACID|URSODESOXYCHOLIC ACID|URSODIOL|URSOFALK|URSOGAL|URSONORM|Urso";"Small molecule";"4.0";"392.58";"117";"330";"4.48";"77.76";"3";"3";"0";"4";"N";"0.66";"4.60";"None";"3.71";"0.98";"0";"MOL";"0";"28";"4";"3";"0";"392.2927";"2.43";"ACID";"C24H40O4";"C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C";"RUDATBOHQWOJDD-UZVSRGJWSA-N"
"CHEMBL460785";"DUVOGLUSTAT HYDROCHLORIDE";"1 DEOXYNOJIRIMYCIN HYDROCHLORIDE|1-DEOXYNOJIRIMYCIN HYDROCHLORIDE|AT-2220|AT2220|DUVOGLUSTAT HCL|DUVOGLUSTAT HYDROCHLORIDE|MORANOLINE HYDROCHLORIDE";"Small molecule";"2.0";"199.63";"4";"10";"-2.97";"92.95";"5";"5";"0";"1";"N";"0.28";"12.91";"8.06";"-2.89";"-3.63";"0";"MOL";"0";"11";"5";"5";"0";"163.0845";"2.44";"NEUTRAL";"C6H14ClNO4";"Cl.OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O";"ZJIHMALTJRDNQI-VFQQELCFSA-N"
"CHEMBL321248";"7-METHYLXANTHINE";"7-METHYLXANTHINE|HETEROXANTHINE|METHYL XANTHINE|NSC-7861";"Small molecule";"2.0";"166.14";"7";"13";"-1.05";"83.54";"4";"2";"0";"0";"N";"0.52";"9.28";"None";"0.02";"0.01";"2";"MOL";"0";"12";"6";"2";"0";"166.0491";"-0.66";"NEUTRAL";"C6H6N4O2";"Cn1cnc2[nH]c(=O)[nH]c(=O)c21";"PFWLFWPASULGAN-UHFFFAOYSA-N"
"CHEMBL3707303";"MAGNESIUM PIDOLATE";"MAGNESIUM PCA|MAGNESIUM PIDOLATE|MAGNESIUM PYROGLUTAMATE|PIDOLIC ACID MAGNESIUM SALT (2:1)";"Small molecule";"2.0";"280.52";"";"";"-0.65";"66.40";"2";"2";"0";"1";"N";"0.49";"3.61";"None";"-0.89";"-4.23";"0";"MOL";"0";"9";"4";"2";"0";"129.0426";"0.64";"ACID";"C10H12MgN2O6";"O=C([O-])[C@@H]1CCC(O)=N1.O=C([O-])[C@@H]1CCC(O)=N1.[Mg+2]";"JQAACYUZYRBHGG-QHTZZOMLSA-L"
"CHEMBL1232767";"FLUORIDE";"FLUORIDE";"Small molecule";"3.0";"20.01";"13";"37";"0.15";"0.00";"0";"0";"0";"0";"Y";"0.35";"3.17";"None";"0.15";"0.37";"0";"MOL";"0";"1";"0";"0";"0";"20.0062";"0.00";"ACID";"HF";"F";"KRHYYFGTRYWZRS-UHFFFAOYSA-N"
"CHEMBL278172";"BENZOCAINE";"AEZODENT|ANAESTHESIN|ANTHISAN PLUS|AR-01|AR01|Americaine|BENZOCAINE|BENZOCAINUM|BURNEZE|Baby Anbesol|CHILDREN'S CHLORASEPTIC|DEQUACAINE|ETHYL AMINOBENZOATE|ETHYL P-AMINOBENZOATE|ETHYL PABA|FLAVAMED|LANACANE|MEDILAVE|NESTOSYL|NORCAINE|NSC-41531|NSC-4688|ORAJEL|PARATHESIN|PARATHESINE|SUBCUTIN|TYROSOLVEN|TYROZETS";"Small molecule";"4.0";"165.19";"129";"594";"1.45";"52.32";"3";"1";"0";"2";"Y";"0.53";"None";"2.78";"1.50";"1.50";"1";"MOL";"0";"12";"3";"2";"0";"165.0790";"-0.42";"NEUTRAL";"C9H11NO2";"CCOC(=O)c1ccc(N)cc1";"BLFLLBZGZJTVJG-UHFFFAOYSA-N"
"CHEMBL1200839";"DIATRIZOATE MEGLUMINE";"ANGIOVIST 282|CYSTOGRAFIN DILUTE|Cardiografin|Cystografin|DIATRIZOATE MEGLUMINE|DIATRIZOATE METHYLGLUCAMINE|DIATRIZOIC ACID MEGLUMINE SALT|HYPAQUE-CYSTO|Hypaque|MEGLUMINE AMIDOTRIZOATE|MEGLUMINE AMIDOTRIZOATE INJECTION|MEGLUMINE DIATRIZOATE|RENO-30|RENO-60|RENO-DIP|Reno|UROVIST CYSTO|UROVIST CYSTO PEDIATRIC|UROVIST MEGLUMINE DIU/CT";"Small molecule";"4.0";"809.13";"6";"7";"3.12";"95.50";"3";"3";"1";"3";"N";"0.46";"2.17";"None";"2.89";"-0.63";"1";"MOL";"0";"20";"6";"3";"1";"613.7697";"-0.22";"ACID";"C18H26I3N3O9";"CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO";"MIKKOBKEXMRYFQ-WZTVWXICSA-N"
"CHEMBL1200970";"ETHOPROPAZINE HYDROCHLORIDE";"ETHOPROPAZINE HCL|ETHOPROPAZINE HYDROCHLORIDE|NSC-169467|NSC-64074|PROFENAMINE|PROFENAMINE HIBENZATE|PROFENAMINE HYDROCHLORIDE|PROPHENAMINE HYDROCHLORIDE|Parsidol";"Small molecule";"4.0";"348.94";"25";"55";"5.02";"6.48";"3";"0";"1";"5";"N";"0.77";"None";"9.60";"5.00";"2.82";"2";"MOL";"0";"22";"2";"0";"1";"312.1660";"-1.11";"BASE";"C19H25ClN2S";"CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21.Cl";"VXPCQISYVPFYRK-UHFFFAOYSA-N"
"CHEMBL685";"MEBENDAZOLE";"CHLORFENSON|EMVERM|K-6451|MEBENDAZOLE|MEBENDAZOLE POLYMORPH C|MEBENDAZOLUM|Mebendazole|Mebenvet|NSC-184849|NSC-5618|ORTHOTRAN|OVEX|OVITELMIN|OVOCHLOR|PANTELMIN|R 17,635|R-17635|Telmin|Telmintic|VERMICIDIN|VERMOX|ZHIHUANQING";"Small molecule";"4.0";"295.30";"180";"1097";"2.97";"84.08";"4";"2";"0";"3";"N";"0.73";"9.17";"3.42";"3.26";"3.25";"3";"MOL";"0";"22";"6";"2";"0";"295.0957";"-0.93";"NEUTRAL";"C16H13N3O3";"COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1";"OPXLLQIJSORQAM-UHFFFAOYSA-N"
"CHEMBL1542";"AZATHIOPRINE";"AZAMUNE|AZAPRESS|AZATHIOPRINE|AZATHIOPRINUM|Azasan|BERKAPRINE|BW-57-322|IMMUNOPRIN 50|Imuran|KENTAPRINE|NSC-39084|OPRISINE 50";"Small molecule";"4.0";"277.27";"190";"3038";"1.15";"115.42";"8";"1";"0";"3";"N";"0.43";"9.84";"2.48";"1.22";"1.21";"3";"MOL";"0";"19";"9";"1";"0";"277.0382";"-1.16";"NEUTRAL";"C9H7N7O2S";"Cn1cnc([N+](=O)[O-])c1Sc1ncnc2[nH]cnc12";"LMEKQMALGUDUQG-UHFFFAOYSA-N"
"CHEMBL2105737";"SONIDEGIB";"ERISMODEGIB|LDE 225|LDE-225|LDE225|NVP-LDE 225|NVP-LDE-225|NVP-LDE225|SONIDEGIB";"Small molecule";"4.0";"485.51";"37";"148";"5.82";"63.69";"5";"1";"1";"5";"N";"0.49";"None";"5.45";"6.76";"6.75";"3";"MOL";"0";"35";"6";"1";"1";"485.1926";"-1.61";"NEUTRAL";"C26H26F3N3O3";"Cc1c(C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1";"VZZJRYRQSPEMTK-CALCHBBNSA-N"
"CHEMBL1201753";"PITAVASTATIN";"ITAVASTATIN|NSC-760423|PITAVASTATIN";"Small molecule";"4.0";"421.47";"17";"67";"4.52";"90.65";"4";"3";"0";"8";"N";"0.50";"4.13";"4.86";"2.92";"0.89";"3";"MOL";"0";"31";"5";"3";"0";"421.1689";"0.25";"ACID";"C25H24FNO4";"O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1";"VGYFMXBACGZSIL-MCBHFWOFSA-N"
"CHEMBL1200532";"METHDILAZINE HYDROCHLORIDE";"METHDILAZINE HCL|METHDILAZINE HYDROCHLORIDE|NSC-169091|Tacaryl";"Small molecule";"4.0";"332.90";"63";"66";"4.24";"6.48";"3";"0";"0";"2";"N";"0.82";"None";"8.81";"3.94";"2.52";"2";"MOL";"0";"21";"2";"0";"0";"296.1347";"-1.01";"BASE";"C18H21ClN2S";"CN1CCC(CN2c3ccccc3Sc3ccccc32)C1.Cl";"IEISBKIVLDXSMZ-UHFFFAOYSA-N"
"CHEMBL54349";"ALPIDEM";"ALPIDEM|Alpidem|SL 80.0342-00|SL-80.0342-00";"Small molecule";"4.0";"404.34";"23";"76";"5.50";"37.61";"3";"0";"1";"7";"N";"0.52";"None";"5.05";"4.96";"4.96";"3";"MOL";"0";"27";"4";"0";"1";"403.1218";"-1.86";"NEUTRAL";"C21H23Cl2N3O";"CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12";"JRTIDHTUMYMPRU-UHFFFAOYSA-N"
"CHEMBL2021422";"FOSPROPOFOL DISODIUM";"Aquavan|FOSPROPOFOL DISODIUM|FOSPROPOFOL DISODIUM SALT|FOSPROPOFOL SODIUM|LUSEDRA";"Small molecule";"4.0";"332.24";"5";"24";"3.38";"75.99";"3";"2";"0";"6";"N";"0.62";"1.44";"None";"3.60";"0.28";"1";"MOL";"0";"19";"5";"2";"0";"288.1127";"0.30";"ACID";"C13H19Na2O5P";"CC(C)c1cccc(C(C)C)c1OCOP(=O)([O-])[O-].[Na+].[Na+]";"LWYLQNWMSGFCOZ-UHFFFAOYSA-L"
"CHEMBL5";"NALIDIXIC ACID";"MICTRAL|NALIDIXANE|NALIDIXATE|NALIDIXIC ACID|NALIX|NEGRAM|NSC-82174|Neg Gram|Neggram|URIBEN|Uroneg|WIN 18,320|WIN-18320|Wintomylon";"Small molecule";"4.0";"232.24";"183";"1457";"1.42";"72.19";"4";"1";"0";"2";"N";"0.85";"4.37";"6.06";"0.79";"-0.45";"2";"MOL";"0";"17";"5";"1";"0";"232.0848";"-0.98";"ACID";"C12H12N2O3";"CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21";"MHWLWQUZZRMNGJ-UHFFFAOYSA-N"
"CHEMBL1200820";"PIPERACILLIN SODIUM";"CL 227,193|CL-227193|Isipen|NSC-757277|PENMALIN|PIPERACILLIN|PIPERACILLIN (AS SODIUM)|PIPERACILLIN SODIUM|PIPERACILLIN SODIUM SALT|PIPRIL|Pentacillin|Piperacil|Pipracil|T-1220";"Small molecule";"4.0";"539.55";"26";"34";"-0.24";"156.43";"7";"3";"1";"6";"N";"0.34";"3.49";"None";"-0.26";"-3.64";"1";"MOL";"0";"36";"12";"3";"2";"517.1631";"0.03";"ACID";"C23H26N5NaO7S";"CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])c2ccccc2)C(=O)C1=O.[Na+]";"WCMIIGXFCMNQDS-IDYPWDAWSA-M"
"CHEMBL1411";"LISOFYLLINE";"CT 1501R|CT-1501R|LISOFYLLINE|LISOFYLLINE, (R)-|Lisofylline|ProTec";"Small molecule";"2.0";"280.33";"9";"24";"-0.02";"82.05";"7";"1";"0";"5";"N";"0.78";"None";"None";"0.20";"0.20";"2";"MOL";"0";"20";"7";"1";"0";"280.1535";"-0.59";"NEUTRAL";"C13H20N4O3";"C[C@@H](O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O";"NSMXQKNUPPXBRG-SECBINFHSA-N"
"CHEMBL53418";"DANTHRON";"CHRYSAZIN|DANTHRON|DANTRON|Danthron|Dorbane|Istizin|NSC-38626|NSC-646568|PILULES VINCHY N.F.";"Small molecule";"4.0";"240.21";"123";"242";"1.87";"74.60";"4";"2";"0";"0";"N";"0.63";"7.89";"None";"3.61";"3.48";"2";"MOL";"0";"18";"4";"2";"0";"240.0423";"0.82";"NEUTRAL";"C14H8O4";"O=C1c2cccc(O)c2C(=O)c2c(O)cccc21";"QBPFLULOKWLNNW-UHFFFAOYSA-N"
"CHEMBL383634";"GLIQUIDONE";"ARDF 26|ARDF-26|GLIQUIDONE|GLURENORM";"Small molecule";"4.0";"527.64";"30";"58";"3.52";"121.88";"6";"2";"1";"7";"N";"0.53";"4.32";"None";"4.14";"3.20";"2";"MOL";"0";"37";"9";"2";"1";"527.2090";"-0.63";"ACID";"C27H33N3O6S";"COc1ccc2c(c1)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C(=O)C2(C)C";"LLJFMFZYVVLQKT-UHFFFAOYSA-N"
"CHEMBL1201177";"LEVOBUNOLOL HYDROCHLORIDE";"Akbeta|Betagan|LEVOBUNOLOL HCL|LEVOBUNOLOL HYDROCHLORIDE|NSC-759158|W 7000A|W-7000A";"Small molecule";"4.0";"327.85";"7";"13";"2.33";"58.56";"4";"2";"0";"5";"N";"0.87";"None";"9.66";"2.18";"-0.04";"1";"MOL";"0";"21";"4";"2";"0";"291.1834";"-0.32";"BASE";"C17H26ClNO3";"CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O.Cl";"DNTDOBSIBZKFCP-YDALLXLXSA-N"
"CHEMBL80";"NALOXONE";"DBL NALOXONE|NALOXONE|NSC-70413|Nalone|Naloxone|Narcan|Narcanti|Suboxone";"Small molecule";"4.0";"327.38";"189";"1269";"1.30";"70.00";"5";"2";"0";"2";"N";"0.80";"10.07";"7.84";"1.62";"1.04";"1";"MOL";"0";"24";"5";"2";"0";"327.1471";"1.94";"NEUTRAL";"C19H21NO4";"C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5";"UZHSEJADLWPNLE-GRGSLBFTSA-N"
"CHEMBL3989521";"ISOPROTERENOL SULFATE";"ALUDRIN|ISOMIST|ISOPRENALINE SULFATE|ISOPRENALINE SULFATE DIHYDRATE|ISOPRENALINE SULPHATE|ISOPRENALINI SULFAS|ISOPROPYLARTERENOL SULFATE|ISOPROTERENOL SULFATE|ISOPROTERENOL SULFATE ANHYDROUS|ISOPROTERENOL SULFATE DIHYDRATE|ISOPROTERENOL SULPHATE|MEDIHALER-ISO|Norisodrine|PROPAL";"Small molecule";"4.0";"556.63";"";"";"1.13";"72.72";"4";"4";"0";"4";"N";"0.56";"9.81";"8.96";"0.24";"-0.99";"1";"MOL";"0";"15";"4";"4";"0";"211.1208";"0.50";"BASE";"C22H40N2O12S";"CC(C)NCC(O)c1ccc(O)c(O)c1.CC(C)NCC(O)c1ccc(O)c(O)c1.O.O.O=S(=O)(O)O";"CUQPTVCVZLUXJB-UHFFFAOYSA-N"
"CHEMBL131";"PREDNISOLONE";"CORTALONE|DEKOTIL|DELTACORTRIL|DELTALONE|DILACORT|Delta-cortef|Desowen|FERNISOLONE-P|Hydeltra|Hydeltra-Tba|Meti-derm|Meticortelone|NSC-9120|NSC-9900|Neo-Delta-Cortef|PEVANTI|PRECORTISYL|PRECORTISYL FTE|PREDNISOLONE|PRELONE|Poly-Pred|Pred-G|Prednisolone|SCHERIPROCT|Servisone|Sterane|Tridesilon|Verdeso";"Small molecule";"4.0";"360.45";"173";"1451";"1.56";"94.83";"5";"3";"0";"2";"N";"0.69";"12.59";"None";"1.27";"1.27";"0";"MOL";"0";"26";"5";"3";"0";"360.1937";"2.57";"NEUTRAL";"C21H28O5";"C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO";"OIGNJSKKLXVSLS-VWUMJDOOSA-N"
"CHEMBL1473";"FLUTICASONE PROPIONATE";"AERIVIO SPIROMAX|AIRFLUSAL FORSPIRO|ARMONAIR DIGIHALER|ARMONAIR RESPICLICK|CCI 18781|CCI-18781|CCI18781|Cutivate|FLIXONASE|FLIXOTIDE|FLONASE ALLERGY RELIEF|FLOVENT|FLOVENT DISKUS 100|FLOVENT DISKUS 250|FLOVENT DISKUS 50|FLOVENT HFA|FLUTICAPS|FLUTICASONE|FLUTICASONE PROPIONATE|FLUTICASONE PROPIONATE |FLUTICASONE-17-PROPIONATE|FLUTIFORM|Flonase|Flovent|NASOFAN|NSC-759889|OPN-375|OPTINOSE|PF-00241939|PIRINASE|R01AD08|SEREFLO|SERETIDE 100|SERETIDE 125|SERETIDE 250|SERETIDE 50|SERETIDE 500|SIRDUPLA|XHANCE";"Small molecule";"4.0";"500.58";"48";"1182";"4.43";"80.67";"6";"1";"1";"4";"N";"0.58";"13.61";"None";"3.72";"3.72";"0";"MOL";"0";"34";"5";"1";"1";"500.1844";"1.62";"NEUTRAL";"C25H31F3O5S";"CCC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C";"WMWTYOKRWGGJOA-CENSZEJFSA-N"
"CHEMBL1237072";"DIRITHROMYCIN";"DIRITHROMYCIN|Dynabac|LY 237216|LY-237216|NSC-758672";"Small molecule";"4.0";"835.09";"17";"28";"2.20";"196.33";"16";"5";"2";"12";"N";"0.14";"12.48";"13.48";"2.95";"0.46";"0";"MOL";"0";"58";"16";"5";"2";"834.5453";"1.41";"BASE";"C42H78N2O14";"CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@@H]2N[C@@H](COCCOC)O[C@H]([C@H]2C)[C@]1(C)O";"WLOHNSSYAXHWNR-DWIOZXRMSA-N"
"CHEMBL998";"LORATADINE";"Alavert|BAY76-2211|CHILDREN'S CLARITIN|CLARITIN HIVES RELIEF|CLARITIN HIVES RELIEF REDITAB|CLARITIN REDITABS|CLARITYN|CLARITYN RAPIDE|CLARITYNE|Claritin|Claritin-D|HAY-RITE|LORATADINE|LORATADINE REDIDOSE|NSC-758628|ROLETRA|SCH 29851|SCH-29851";"Small molecule";"4.0";"382.89";"263";"1684";"4.89";"42.43";"3";"0";"0";"1";"N";"0.70";"None";"4.33";"4.55";"4.55";"2";"MOL";"0";"27";"4";"0";"0";"382.1448";"-0.74";"NEUTRAL";"C22H23ClN2O2";"CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1";"JCCNYMKQOSZNPW-UHFFFAOYSA-N"
"CHEMBL1668";"RESCINNAMINE";"APOTERIN S|CARTRIC|CINNALOID|CINNASIL|Moderil|NSC-15628|RESCINNAMINE|RESCISAN|RESEALOID|RESERPININE|Rescinnamine|SCINNAMINA|TSURUSELPI S";"Small molecule";"4.0";"634.73";"20";"27";"4.57";"117.78";"10";"1";"1";"9";"N";"0.27";"None";"7.02";"4.07";"3.92";"3";"MOL";"0";"46";"11";"1";"2";"634.2890";"1.04";"NEUTRAL";"C35H42N2O9";"COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC";"SZLZWPPUNLXJEA-QEGASFHISA-N"
"CHEMBL771";"CYCLOSERINE";"CYCLOSERINE|CYCLOSERINUM|Cycloserine|D-CYCLOSERINE|NSC-154851|NSC-76029|ORIENTOMYCIN|Seromycin";"Small molecule";"4.0";"102.09";"79";"422";"-1.62";"64.35";"3";"2";"0";"0";"N";"0.39";"4.21";"8.36";"-2.42";"-2.42";"0";"MOL";"0";"7";"4";"3";"0";"102.0429";"1.90";"ACID";"C3H6N2O2";"N[C@@H]1CONC1=O";"DYDCUQKUCUHJBH-UWTATZPHSA-N"
"CHEMBL267345";"AMPHOTERICIN B";"ABELCET, LIPOSOMAL AMPHOTERICIN B|AMBIL|AMOPHOTERICIN B|AMPHO-MORONAL|AMPHOTERCIN B|AMPHOTERICIN|AMPHOTERICIN B|AMPHOTERICIN B DEOXYCHOLATE|AMPHOTERICIN B LIPID COMPLEX|AMPHOTERICIN B LIPOSOMAL|AMPHOTERICIN B LIPOSOMAL COMPLEX|AMPHOTERICIN B LIPOSOME|AMPHOTERICIN B, LIPOSOME|AMPHOTERICINE B|AMPHOTERICINUM B|AMPHOTERICITIN B|AMPHOTOCERIN|AMPHOTREICIN B|AMPOTERICIN B|Abelcet|Ambisome|Amphotec|FUNGILIN|FUNGILIN IN ORABASE|Fungizone|HALIZON|NSC-527017";"Small molecule";"4.0";"924.09";"428";"7995";"0.71";"319.61";"17";"12";"3";"3";"N";"0.17";"3.69";"9.12";"-2.30";"-2.31";"0";"MOL";"0";"65";"18";"13";"3";"923.4878";"1.75";"ZWITTERION";"C47H73NO17";"C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O";"APKFDSVGJQXUKY-INPOYWNPSA-N"
"CHEMBL102970";"PYRIDOXAL";"PIRIDOXAL|PYRIDOXAL|PYRIDOXALDEHYDE";"Small molecule";"3.0";"167.16";"18";"34";"0.40";"70.42";"4";"2";"0";"2";"N";"0.63";"7.97";"4.11";"0.18";"0.08";"1";"MOL";"0";"12";"4";"2";"0";"167.0582";"0.70";"NEUTRAL";"C8H9NO3";"Cc1ncc(CO)c(C=O)c1O";"RADKZDMFGJYCBB-UHFFFAOYSA-N"
"CHEMBL1365576";"TETRASUL";"ANIMERT|TETRASUL|V-101";"Small molecule";"2.0";"324.06";"3";"3";"6.45";"0.00";"1";"0";"1";"2";"N";"0.57";"None";"None";"6.58";"6.58";"2";"MOL";"0";"17";"0";"0";"1";"321.8944";"-1.27";"None";"C12H6Cl4S";"Clc1ccc(Sc2cc(Cl)c(Cl)cc2Cl)cc1";"QUWSDLYBOVGOCW-UHFFFAOYSA-N"
"CHEMBL90593";"PRASTERONE";"BIOLAIF|DEHYDROANDROSTERONE|DEHYDROEPIANDROSTERONE|DEHYDROISOANDROSTERONE|DHEA|EM-760|ENZYMATIC THERAPY|Intrarosa|NATROL DHEA|NSC-9896|PRASTERONE|VAGINORM";"Small molecule";"4.0";"288.43";"117";"204";"3.88";"37.30";"2";"1";"0";"0";"N";"0.69";"None";"None";"3.36";"3.36";"0";"MOL";"0";"21";"2";"1";"0";"288.2089";"2.47";"NEUTRAL";"C19H28O2";"C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12";"FMGSKLZLMKYGDP-USOAJAOKSA-N"
"CHEMBL1200976";"IDARUBICIN HYDROCHLORIDE";"IDAMYCIN PFS|IDARUBICIN HCL|IDARUBICIN HYDROCHLORIDE|IDARUBICIN HYDROCHLORIDE PFS|IMI 30|IMI-30|Idamycin|NSC-256439|ZAVEDOS";"Small molecule";"4.0";"533.96";"44";"89";"1.02";"176.61";"10";"5";"0";"3";"N";"0.33";"8.02";"9.18";"1.51";"1.06";"2";"MOL";"0";"36";"10";"6";"1";"497.1686";"1.67";"BASE";"C26H28ClNO9";"CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O.Cl";"JVHPTYWUBOQMBP-RVFAQHLVSA-N"
"CHEMBL1625";"OXYBENZONE";"ADVASTAB 45|BENZOPHENONE-3|NSC-7778|ONGROSTAB HMB|OXYBENZONE|TINOSORB B 3|UVINUL 40|Uvinul M40|VIOSORB 110";"Small molecule";"4.0";"228.25";"38";"72";"2.63";"46.53";"3";"1";"0";"3";"Y";"0.82";"7.07";"None";"3.62";"3.13";"2";"MOL";"0";"17";"3";"1";"0";"228.0786";"-0.08";"NEUTRAL";"C14H12O3";"COc1ccc(C(=O)c2ccccc2)c(O)c1";"DXGLGDHPHMLXJC-UHFFFAOYSA-N"
"CHEMBL1255653";"SEPIAPTERIN";"CNSA-001|L-SEPIAPTERIN|PTC-923|PTC923|SEPIAPTERIN|SEPIAPTERINE";"Small molecule";"2.0";"237.22";"37";"56";"-1.20";"133.46";"7";"4";"0";"2";"N";"0.51";"13.51";"3.42";"-1.37";"-1.37";"1";"MOL";"0";"17";"8";"5";"0";"237.0862";"0.40";"NEUTRAL";"C9H11N5O3";"C[C@H](O)C(=O)C1=Nc2c([nH]c(N)nc2=O)NC1";"VPVOXUSPXFPWBN-VKHMYHEASA-N"
"CHEMBL182066";"RADIPRODIL";"RADIPRODIL|RGH-896|Radiprodil";"Small molecule";"2.0";"397.41";"13";"25";"3.09";"95.67";"5";"2";"0";"3";"N";"0.66";"8.05";"None";"3.40";"3.31";"3";"MOL";"0";"29";"7";"2";"0";"397.1438";"-1.68";"NEUTRAL";"C21H20FN3O4";"O=C(Nc1ccc2nc(O)oc2c1)C(=O)N1CCC(Cc2ccc(F)cc2)CC1";"GKGRZLGAQZPEHO-UHFFFAOYSA-N"
"CHEMBL1788386";"TETRAMETHRIN";"TETRAMETHRIN";"Small molecule";"4.0";"331.41";"3";"13";"2.96";"63.68";"4";"0";"0";"4";"N";"0.45";"None";"None";"3.09";"3.09";"0";"MOL";"0";"24";"5";"0";"0";"331.1784";"0.69";"NEUTRAL";"C19H25NO4";"CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C";"CXBMCYHAMVGWJQ-UHFFFAOYSA-N"
"CHEMBL33864";"LIPOIC ACID, ALPHA";".ALPHA.-LIPOIC ACID|6,8-THIOCTIC ACID|A-LIPOICUM ACIDUM|ACIDUM THIOCTICUM|ALPHA LIPOIC ACID|ALPHA-LIPOIC ACID|BILETAN|DL-6,8-THIOCTIC ACID|LIPOIC ACID, ALPHA|LIPOIC ACID, DL-|NSC-628502|NSC-90788|THIOCACID|THIOCTACID|THIOCTAN|THIOCTATE|THIOCTIC ACID|THIOCTIC ACID DL-FORM|TIOCTIC ACID";"Small molecule";"4.0";"206.33";"99";"147";"2.79";"37.30";"3";"1";"0";"5";"N";"0.55";"4.52";"None";"2.11";"-0.68";"0";"MOL";"0";"12";"2";"1";"0";"206.0435";"0.93";"ACID";"C8H14O2S2";"O=C(O)CCCCC1CCSS1";"AGBQKNBQESQNJD-UHFFFAOYSA-N"
"CHEMBL1790041";"RANITIDINE";"NSC-757851|RANITIDINE|Ranitidine|Tritec|Zantac";"Small molecule";"4.0";"314.41";"173";"2488";"1.46";"83.58";"7";"2";"0";"10";"N";"0.38";"None";"7.80";"0.99";"0.45";"1";"MOL";"0";"21";"7";"2";"0";"314.1413";"-1.29";"NEUTRAL";"C13H22N4O3S";"CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1";"VMXUWOKSQNHOCA-UHFFFAOYSA-N"
"CHEMBL377300";"BRIVANIB";"BMS-540215|BRIVANIB|Brivanib";"Small molecule";"3.0";"370.38";"515";"906";"3.52";"84.67";"6";"2";"0";"5";"N";"0.56";"None";"None";"3.42";"3.42";"4";"MOL";"0";"27";"7";"2";"0";"370.1441";"-0.84";"NEUTRAL";"C19H19FN4O3";"Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1";"WCWUXEGQKLTGDX-LLVKDONJSA-N"
"CHEMBL1200374";"EXEMESTANE";"Aromasin|EXEMESTANE|FCE-24304|FCE24304|NSC-758907|PNU-155971";"Small molecule";"4.0";"296.41";"33";"87";"4.03";"34.14";"2";"0";"0";"0";"N";"0.68";"None";"None";"3.87";"3.87";"0";"MOL";"0";"22";"2";"0";"0";"296.1776";"2.53";"NEUTRAL";"C20H24O2";"C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12";"BFYIZQONLCFLEV-DAELLWKTSA-N"
"CHEMBL397976";"PIDOLIC ACID";"5-L-OXOPROLINE|5-OXOPROLINE|AJIDEW A-100|GLUTIMIC ACID|L-PCA|L-PYROGLUTAMIC ACID|L-PYRROLIDONE CARBOXYLIC ACID|NSC-143034|NSC-760414|PIDOLIC ACID|PIDOLIDONE|PYROGLU|PYROGLUTAMATE|PYROGLUTAMIC ACID|PYROGLUTAMIC ACID, L-";"Small molecule";"2.0";"129.12";"15";"32";"-0.65";"66.40";"2";"2";"0";"1";"N";"0.49";"3.61";"None";"-0.89";"-4.23";"0";"MOL";"0";"9";"4";"2";"0";"129.0426";"0.64";"ACID";"C5H7NO3";"O=C1CC[C@@H](C(=O)O)N1";"ODHCTXKNWHHXJC-VKHMYHEASA-N"
"CHEMBL985";"UREA";"AQUADRATE|AZODICARBOXYLIC ACID-DIAMIDE|BALNEUM PLUS|CALMURID|CARBAMIDE|E-927A|E927b|EUCERIN|FLEXIFOOT|FLEXITOL|HYDROMOL INTENSIVE|INS NO.927A|INS-927A|NSC-34375|NUTRAPLUS|SENTIAL E|ST.JAMES BALM|STERILE UREA|UREA|Urea|Ureaphil";"Small molecule";"4.0";"60.06";"27";"66";"-0.98";"69.11";"1";"2";"0";"0";"N";"0.37";"None";"None";"-1.36";"-1.36";"0";"MOL";"0";"4";"3";"4";"0";"60.0324";"-0.22";"NEUTRAL";"CH4N2O";"NC(N)=O";"XSQUKJJJFZCRTK-UHFFFAOYSA-N"
"CHEMBL2103847";"TOSEDOSTAT";"CHR 2797|CHR-2797|TOSEDOSTAT";"Small molecule";"2.0";"406.48";"14";"18";"1.86";"124.96";"6";"4";"0";"9";"N";"0.28";"8.61";"None";"2.13";"2.10";"1";"MOL";"0";"29";"8";"4";"0";"406.2104";"0.11";"NEUTRAL";"C21H30N2O6";"CC(C)C[C@@H](C(=O)N[C@H](C(=O)OC1CCCC1)c1ccccc1)[C@H](O)C(=O)NO";"FWFGIHPGRQZWIW-SQNIBIBYSA-N"
"CHEMBL2367706";"SUCRALFATE";"Antepsin|Carafate|Sucralfate|Ulcerlmin";"Unknown";"4.0";"2072.71";"5";"24";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"2071.5067";"None";"None";"C11H52Al16O75S8";"O=S(=O)(OC[C@H]1O[C@@H](O[C@]2(COS(=O)(=O)O[Al](O)O)O[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]2OS(=O)(=O)O[Al](O)O)[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]1OS(=O)(=O)O[Al](O)O)O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O";"JTZPPHUZZDKEOC-RBQAPOGLSA-A"
"CHEMBL51085";"EBSELEN";"DR-3305|DR3305|EBSELEN|NSC-639762|NSC-757883|SPI-1005";"Small molecule";"3.0";"274.18";"212";"839";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"274.9849";"None";"None";"C13H9NOSe";"O=c1c2ccccc2[se]n1-c1ccccc1";"DYEFUKCXAQOFHX-UHFFFAOYSA-N"
"CHEMBL2134724";"IPRATROPIUM BROMIDE";"ATROVENT AEROCAPS|ATROVENT FTE|ATROVENT HFA|ATROVENT UDVS|Atrovent|IPRATROP|IPRATROP STERIPOULE|IPRATROPIUM BROMIDE|IPRATROPIUM BROMIDE ANHYDROUS|IPRATROPIUM BROMIDE HYDRATE|IPRATROPIUM BROMIDE MONOHYDRATE|NSC-759613|RESPONTIN|RINATEC|SCH 1000-BR-MONOHYDRATE|SCH-1000-BR-|TROPIOVENT";"Small molecule";"4.0";"430.38";"4";"6";"2.85";"46.53";"3";"1";"0";"5";"N";"0.67";"None";"None";"-1.82";"-1.82";"1";"MOL";"0";"24";"4";"1";"0";"332.2220";"0.73";"NEUTRAL";"C20H32BrNO4";"CC(C)[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2.O.[Br-]";"KEWHKYJURDBRMN-XSAPEOHZSA-M"
"CHEMBL2251727";"ETHYL ISOTHIOCYANATE";"ETHYL ISOTHIOCYANATE|FEMA NO. 4420|ISOTHIOCYANIC ACID, ETHYL ESTER|NSC-84212";"Small molecule";"2.0";"87.15";"5";"44";"1.11";"12.36";"2";"0";"0";"1";"Y";"0.34";"None";"1.40";"1.43";"1.43";"0";"MOL";"0";"5";"1";"0";"0";"87.0143";"0.02";"NEUTRAL";"C3H5NS";"CCN=C=S";"HBNYJWAFDZLWRS-UHFFFAOYSA-N"
"CHEMBL565612";"SOTRASTAURIN";"AEB-071|AEB071|NVP-AEB071|SOTRASTAURIN|Sotrastaurin";"Small molecule";"2.0";"438.49";"384";"608";"2.43";"94.22";"6";"2";"0";"3";"N";"0.48";"9.66";"7.40";"3.27";"2.96";"4";"MOL";"0";"33";"8";"2";"0";"438.1804";"-0.57";"NEUTRAL";"C25H22N6O2";"CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1";"OAVGBZOFDPFGPJ-UHFFFAOYSA-N"
"CHEMBL1201780";"CARGLUMIC ACID";"CARBAGLU|CARGLUMIC ACID|N-CARBAMYL-L-GLUTAMIC ACID|NSC-760124|OE 312|OE 312 (LABORATORY CODE DESIGNATION)|OE-312";"Small molecule";"4.0";"190.16";"4";"13";"-1.03";"129.72";"3";"4";"0";"5";"N";"0.44";"3.36";"None";"-1.45";"-7.92";"0";"MOL";"0";"13";"7";"5";"0";"190.0590";"0.06";"ACID";"C6H10N2O5";"NC(=O)N[C@@H](CCC(=O)O)C(=O)O";"LCQLHJZYVOQKHU-VKHMYHEASA-N"
"CHEMBL1201033";"IPODATE SODIUM";"BILIVIST|IOPODATE SODIUM|IPODATE SODIUM|IPODATE SODIUM SALT|NSC-106962|Oragrafin Sodium|SODIUM IOPODATE|SODIUM IPODATE";"Small molecule";"4.0";"619.94";"2";"4";"3.74";"52.90";"2";"1";"1";"5";"N";"0.32";"1.99";"4.16";"3.40";"1.00";"1";"MOL";"0";"19";"4";"1";"1";"597.8111";"-0.31";"ACID";"C12H12I3N2NaO2";"CN(C)/C=N/c1c(I)cc(I)c(CCC(=O)[O-])c1I.[Na+]";"ZFHZUGUCWJVEQC-FPUQOWELSA-M"
"CHEMBL1200725";"SERTACONAZOLE NITRATE";"DERMOFIX|DERMOVIT|Dermofix|ERTACZO|FI 7056|FI-7056|SERTACONAZOLE MONONITRATE|SERTACONAZOLE NITRATE|ZALAIN";"Small molecule";"4.0";"500.79";"25";"42";"7.02";"27.05";"4";"0";"1";"6";"N";"0.32";"None";"6.48";"6.23";"6.19";"4";"MOL";"0";"27";"3";"0";"1";"435.9971";"-1.17";"NEUTRAL";"C20H16Cl3N3O4S";"Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1.O=[N+]([O-])O";"HAAITRDZHUANGT-UHFFFAOYSA-N"
"CHEMBL1609";"MANDELIC ACID";"DL-MANDELIC ACID|MANDELIC ACID|Mandelic Acid|NSC-7925|PARAMANDELIC ACID|RACEMIC MANDELIC ACID";"Small molecule";"4.0";"152.15";"20";"27";"0.80";"57.53";"2";"2";"0";"2";"Y";"0.66";"3.75";"None";"0.90";"-2.39";"1";"MOL";"0";"11";"3";"2";"0";"152.0473";"0.37";"ACID";"C8H8O3";"O=C(O)C(O)c1ccccc1";"IWYDHOAUDWTVEP-UHFFFAOYSA-N"
"CHEMBL1701";"MEPERIDINE HYDROCHLORIDE";"Demerol|MEPERIDINE HCL|MEPERIDINE HYDROCHLORIDE|MEPERIDINE HYDROCHLORIDE CII|MEPERIDINE HYDROCHLORIDE PRESERVATIVE FREE|NIH 10522|NSC-400479|PAMERGAN|PETHIDINE HYDROCHLORIDE|PETHIDINI HYDROCHLORIDUM|PETHILORFAN|Pethidine|Spasmodlin";"Small molecule";"4.0";"283.80";"12";"36";"2.21";"29.54";"3";"0";"0";"3";"Y";"0.77";"None";"8.16";"2.46";"1.63";"1";"MOL";"0";"18";"3";"0";"0";"247.1572";"-0.56";"NEUTRAL";"C15H22ClNO2";"CCOC(=O)C1(c2ccccc2)CCN(C)CC1.Cl";"WCNLCIJMFAJCPX-UHFFFAOYSA-N"
"CHEMBL3989558";"METHYSERGIDE MALEATE";"METHYSERGIDE HYDROGEN MALEATE|METHYSERGIDE MALEATE|NSC-759143|Sansert";"Small molecule";"4.0";"469.54";"50";"97";"1.94";"57.50";"4";"2";"0";"4";"N";"0.88";"None";"7.83";"1.82";"1.25";"2";"MOL";"0";"26";"5";"2";"0";"353.2103";"0.74";"NEUTRAL";"C25H31N3O6";"CCC(CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1.O=C(O)/C=C\C(=O)O";"LWYXFDXUMVEZKS-TZTNOGQLSA-N"
"CHEMBL3137321";"BENZHYDROCODONE";"BENZHYDROCODONE";"Small molecule";"4.0";"403.48";"";"";"3.72";"48.00";"5";"0";"0";"3";"N";"0.73";"None";"9.36";"3.71";"1.76";"2";"MOL";"0";"30";"5";"0";"0";"403.1784";"1.22";"BASE";"C25H25NO4";"COc1ccc2c3c1O[C@H]1C(OC(=O)c4ccccc4)=CC[C@@H]4[C@@H](C2)N(C)CC[C@@]341";"VPMRSLWWUXNYRY-NDOYXKHWSA-N"
"CHEMBL3833301";"BARBEXACLONE";"BARBEXACLONE|Maliasin";"Small molecule";"4.0";"387.52";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"387.2522";"None";"None";"C22H33N3O3";"CCC1(c2ccccc2)C(=O)NC(=O)NC1=O.CNC(C)CC1CCCCC1";"MJCBWPMBFCUHBP-UHFFFAOYSA-N"
"CHEMBL957";"BOSENTAN";"ANHYDROUS BOSENTAN|BOSENTAN|BOSENTAN ANHYDROUS|BOSENTAN HYDRATE|BOSENTAN MONOHYDRATE|RO 47-0203/029|RO-47-0203-029|RO-470203029|Tracleer";"Small molecule";"4.0";"551.63";"40";"209";"4.20";"145.65";"10";"2";"1";"10";"N";"0.29";"5.80";"0.57";"4.94";"3.98";"4";"MOL";"0";"39";"11";"2";"2";"551.1839";"-1.01";"ACID";"C27H29N5O6S";"COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO";"GJPICJJJRGTNOD-UHFFFAOYSA-N"
"CHEMBL24778";"SILODOSIN";"KAD-3213|KMD-3213|KSO-0400|RAPAFLO|RAPILIF|SILODAL|SILODOSIN|SILODYX|URIEF|UROREC";"Small molecule";"4.0";"495.54";"45";"155";"3.07";"97.05";"6";"3";"0";"13";"N";"0.37";"None";"9.66";"3.05";"0.83";"2";"MOL";"0";"35";"7";"4";"0";"495.2345";"-0.83";"BASE";"C25H32F3N3O4";"C[C@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F";"PNCPYILNMDWPEY-QGZVFWFLSA-N"
"CHEMBL1241";"TRIPELENNAMINE";"NSC-118946|PBZ|PBZ-SR|TRIPELENNAMINE|Tripelennamine";"Small molecule";"4.0";"255.37";"17";"39";"2.65";"19.37";"3";"0";"0";"6";"N";"0.79";"None";"8.76";"3.20";"1.82";"2";"MOL";"0";"19";"3";"0";"0";"255.1735";"-1.23";"BASE";"C16H21N3";"CN(C)CCN(Cc1ccccc1)c1ccccn1";"UFLGIAIHIAPJJC-UHFFFAOYSA-N"
"CHEMBL1455497";"MALIC ACID";"APPLE ACID|D,L-MALIC ACID|DL-MALIC ACID|E-296|E296|FEMA NO. 2655|HYDROXYBUTANEDIOIC ACID|HYDROXYBUTANEDIOIC ACID, (-)-|HYDROXYSUCCINIC ACID|HYDROXYSUCCINNIC ACID (-)|INS NO. 296|INS NO.296|INS-296|L-MALATE|L-MALIC ACID|MALATE|MALIC ACID|MALIC ACID L-(-)-FORM|MALIC ACID, DL-|MALIC ACID, L-|NSC-25941|NSC-9232|POMALOUS ACID|SALIVIX";"Small molecule";"4.0";"134.09";"18";"24";"-1.09";"94.83";"3";"3";"0";"3";"N";"0.46";"3.20";"None";"-1.11";"-6.81";"0";"MOL";"0";"9";"5";"3";"0";"134.0215";"1.53";"ACID";"C4H6O5";"O=C(O)CC(O)C(=O)O";"BJEPYKJPYRNKOW-UHFFFAOYSA-N"
"CHEMBL2096648";"UREA C 13";"(13C) UREA|13-C UREA|13-C-UREA|13C-UREA|BREATHTEK UBT FOR H-PYLORI|CARBON-13 UREA|CARBONE (13) UREA|HELICOSOL|MERETEK UBT KIT (W/ PRANACTIN)|PYLORI-CHEK BREATH TEST|UREA ((SUP 13)C)|UREA (13C)|UREA 13 C|UREA C 13|UREA C-13|UREA, C-13";"Small molecule";"4.0";"61.05";"";"";"-0.98";"69.11";"1";"2";"0";"0";"N";"0.37";"None";"None";"-1.36";"-1.36";"0";"MOL";"0";"4";"3";"4";"0";"60.0324";"-0.22";"NEUTRAL";"CH4N2O";"N[13C](N)=O";"XSQUKJJJFZCRTK-OUBTZVSYSA-N"
"CHEMBL3989850";"ECAMSULE";"ECAMSULE|ECAMSULE SOLUTION|MEXORYL|MEXORYL SX|Mexoryl SX|NSC-760054";"Small molecule";"4.0";"562.71";"";"";"4.24";"142.88";"6";"2";"1";"6";"N";"0.39";"-1.05";"None";"4.10";"-0.65";"1";"MOL";"0";"38";"8";"2";"1";"562.1695";"0.56";"ACID";"C28H34O8S2";"CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2=Cc1ccc(C=C2C(=O)C3(CS(=O)(=O)O)CCC2C3(C)C)cc1";"HEAHZSUCFKFERC-UHFFFAOYSA-N"
"CHEMBL2107759";"MILATAXEL";"MAC-321|MILATAXEL";"Small molecule";"2.0";"852.93";"";"";"4.06";"231.63";"16";"3";"2";"11";"N";"0.16";"12.04";"None";"3.23";"3.23";"2";"MOL";"0";"61";"16";"3";"2";"852.3568";"1.88";"NEUTRAL";"C45H56O16";"CCC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)C2[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](CC(=O)OC(C)(C)C)c4ccco4)C(C)=C([C@@H](O)C(=O)[C@@]21C)C3(C)C";"GJQWFXNJAXOCBV-XVGNUGADSA-N"
"CHEMBL14227";"BUTANOIC ACID";"BUTANOIC ACID|BUTYRATE|BUTYRIC ACID|BUTYRICUM ACIDUM|FEMA NO. 2221|N-BUTANOIC ACID|N-BUTYRIC ACID|NORMAL BUTYRIC ACID|NSC-8415";"Small molecule";"2.0";"88.11";"36";"113";"0.87";"37.30";"1";"1";"0";"2";"Y";"0.54";"4.91";"None";"0.92";"-1.53";"0";"MOL";"0";"6";"2";"1";"0";"88.0524";"0.48";"ACID";"C4H8O2";"CCCC(=O)O";"FERIUCNNQQJTOY-UHFFFAOYSA-N"
"CHEMBL4297280";"ETARFOLATIDE";"EC-20|ETARFOLATIDE";"Small molecule";"2.0";"730.72";"";"";"-2.86";"337.88";"14";"11";"3";"19";"N";"0.06";"3.17";"8.63";"-6.93";"-13.74";"1";"MOL";"0";"51";"21";"11";"3";"730.2129";"-0.22";"ZWITTERION";"C29H34N10O11S";"N[C@@H](CNC(=O)CC[C@@H](NC(=O)c1ccc(NCc2c[nH]c3ncnc(=O)c-3n2)cc1)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O";"YZSIZVRFVQKMJU-RDGPPVDQSA-N"
"CHEMBL1201281";"CHLORAMPHENICOL SUCCINIC ACID";"Chloramphenicol succinate";"Small molecule";"4.0";"423.20";"4";"4";"1.32";"156.07";"7";"3";"0";"10";"N";"0.22";"3.65";"None";"1.14";"-2.19";"1";"MOL";"0";"27";"10";"3";"0";"422.0284";"-0.02";"ACID";"C15H16Cl2N2O8";"O=C(O)CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1";"LIRCDOVJWUGTMW-ZWNOBZJWSA-N"
"CHEMBL1201273";"PROTOKYLOL";"Asmeti|Caytine|PROTOKYLOL|Palisan|Protokylol|Ventaire";"Small molecule";"4.0";"331.37";"1";"2";"2.08";"91.18";"6";"4";"0";"6";"N";"0.61";"9.86";"8.98";"1.48";"0.24";"2";"MOL";"0";"24";"6";"4";"0";"331.1420";"0.39";"BASE";"C18H21NO5";"CC(Cc1ccc2c(c1)OCO2)NCC(O)c1ccc(O)c(O)c1";"LUMAEVHDZXIGEP-UHFFFAOYSA-N"
"CHEMBL1697841";"ISOMETHEPTENE";"ISOMETHEPTENE|ISONYL|OCTANIL";"Small molecule";"4.0";"141.26";"2";"3";"2.34";"12.03";"1";"1";"0";"4";"N";"0.59";"None";"10.67";"2.32";"-0.63";"0";"MOL";"0";"10";"1";"1";"0";"141.1517";"1.66";"BASE";"C9H19N";"CNC(C)CCC=C(C)C";"XVQUOJBERHHONY-UHFFFAOYSA-N"
"CHEMBL1232461";"MOLIBRESIB";"BET INHIBITOR GSK525762|GSK-525762|GSK-525762A|GSK525762|GSK525762A|I-BET 762|MOLIBRESIB|Molibresib";"Small molecule";"2.0";"423.90";"56";"273";"3.66";"81.40";"6";"1";"0";"5";"N";"0.68";"None";"4.36";"2.57";"2.57";"3";"MOL";"0";"30";"7";"1";"0";"423.1462";"-0.99";"NEUTRAL";"C22H22ClN5O2";"CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21";"AAAQFGUYHFJNHI-SFHVURJKSA-N"
"CHEMBL2103743";"TOFACITINIB CITRATE";"CP-690,550-10|CP-690550 CITRATE|CP-690550-10|TASOCITINIB CITRATE|TASOCITINIB MONOCITRATE|TOFACITINIB CITRATE|TOFACITINIB MONOCITRATE|XELJANZ|XELJANZ XR";"Small molecule";"4.0";"504.50";"20";"67";"1.54";"88.91";"5";"1";"0";"3";"N";"0.93";"9.15";"6.44";"1.24";"1.19";"2";"MOL";"0";"23";"7";"1";"0";"312.1699";"-1.14";"NEUTRAL";"C22H28N6O8";"C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O";"SYIKUFDOYJFGBQ-YLAFAASESA-N"
"CHEMBL3545312";"RAVIDASVIR HYDROCHLORIDE";"BI 238630 CL2|BI-238630-CL2|BL-238630 DIHYDROCHLORIDE|PPI-668|RAVIDASVIR DIHYDROCHLORIDE|RAVIDASVIR HYDROCHLORIDE";"Small molecule";"2.0";"835.83";"";"";"6.86";"174.64";"8";"4";"2";"10";"N";"0.12";"11.34";"5.09";"5.47";"5.47";"5";"MOL";"0";"56";"14";"4";"3";"762.3853";"-0.58";"NEUTRAL";"C42H52Cl2N8O6";"COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc3cc(-c4ccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4)ccc3c2)c[nH]1)C(C)C.Cl.Cl";"JYLMWUZJMRNMDA-SPRBZRACSA-N"
"CHEMBL3140370";"AZIMILIDE DIHYDROCHLORIDE";"AZIMILIDE DIHYDROCHLORIDE|AZIMILIDE HYDROCHLORIDE|NE-10064";"Small molecule";"3.0";"530.88";"3";"6";"3.23";"72.60";"6";"0";"0";"8";"N";"0.35";"11.95";"8.30";"2.59";"1.64";"2";"MOL";"0";"32";"8";"0";"0";"457.1881";"-1.38";"NEUTRAL";"C23H30Cl3N5O3";"CN1CCN(CCCCN2C(=O)CN(/N=C/c3ccc(-c4ccc(Cl)cc4)o3)C2=O)CC1.Cl.Cl";"HHPSICLSNHCSNZ-BYEGLACWSA-N"
"CHEMBL4303214";"FRUQUINTINIB";"FRUQUINTINIB|HMPL-013|HMPL013";"Small molecule";"3.0";"393.40";"2";"8";"3.85";"95.71";"7";"1";"0";"5";"N";"0.55";"None";"2.90";"2.64";"2.64";"4";"MOL";"0";"29";"8";"1";"0";"393.1325";"-0.76";"NEUTRAL";"C21H19N3O5";"CNC(=O)c1c(C)oc2cc(Oc3ncnc4cc(OC)c(OC)cc34)ccc12";"BALLNEJQLSTPIO-UHFFFAOYSA-N"
"CHEMBL1650818";"AMDINOCILLIN PIVOXIL";"AMDINOCILLIN PIVOXIL|Coactabs|PIVMECILLINAM|PIVMECILLINAM HYDROCHLORIDE|RO 10-9071|RO-10-9071|SELEXID";"Small molecule";"4.0";"439.58";"5";"28";"2.41";"88.51";"7";"0";"0";"5";"N";"0.21";"13.66";"7.91";"2.91";"2.28";"0";"MOL";"0";"30";"8";"0";"0";"439.2141";"0.30";"NEUTRAL";"C21H33N3O5S";"CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](/N=C/N3CCCCCC3)[C@H]2SC1(C)C";"NPGNOVNWUSPMDP-UTEPHESZSA-N"
"CHEMBL1201099";"CODEINE PHOSPHATE";"Ambenyl Cough Syrup|BEPRO|CODEINE PHOSPHATE|CODEINE PHOSPHATE ANHYDROUS|CODEINE PHOSPHATE BP|CODEINE PHOSPHATE CII|CODEINE PHOSPHATE HEMIHYDRATE|CODEINE PHOSPHATE HYDRATE|CODEINI PHOSPHAS|Colrex Compound|EVACODE|GALCODINE|METHYLMORPHINE";"Small molecule";"4.0";"415.38";"";"";"1.50";"41.93";"4";"1";"0";"1";"N";"0.80";"13.78";"9.19";"1.34";"-0.45";"1";"MOL";"0";"22";"4";"1";"0";"299.1521";"2.27";"BASE";"C18H26NO8P";"COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341.O.O=P(O)(O)O";"JPGKFBXFEQWCAI-CCLYOLAMSA-N"
"CHEMBL3597971";"SELTOREXANT";"JNJ-42847922|MIN-202|SELTOREXANT";"Small molecule";"3.0";"407.45";"3";"5";"2.02";"80.04";"7";"0";"0";"3";"N";"0.66";"None";"4.99";"1.14";"1.14";"3";"MOL";"0";"30";"8";"0";"0";"407.1870";"-1.51";"NEUTRAL";"C21H22FN7O";"Cc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1";"SQOCEMCKYDVLMM-UHFFFAOYSA-N"
"CHEMBL4594258";"SELGANTOLIMOD";"GS-9688|SELGANTOLIMOD";"Small molecule";"2.0";"293.35";"19";"61";"2.10";"96.95";"6";"3";"0";"6";"N";"0.75";"None";"3.29";"2.07";"2.07";"2";"MOL";"0";"21";"6";"4";"0";"293.1652";"-0.66";"NEUTRAL";"C14H20FN5O";"CCCC[C@](C)(CO)Nc1nc(N)nc2cc(F)cnc12";"HTCJUBZBSJQWBW-CQSZACIVSA-N"
"CHEMBL3545210";"SR16234";"HLX-801|SR-16234|SR16234|TAS-108|TS-108";"Small molecule";"2.0";"697.87";"";"";"7.43";"41.93";"4";"1";"2";"9";"N";"0.38";"10.34";"9.03";"7.18";"5.73";"2";"MOL";"0";"37";"4";"1";"2";"505.3556";"1.02";"BASE";"C39H55NO10";"CCN(CC)Cc1ccc(OCC[C@H]2CCC3C4C(CC[C@@]32C)c2ccc(O)cc2C[C@H]4C)c(OC)c1.O=C(O)CC(O)(CC(=O)O)C(=O)O";"VOHOCSJONOJOSD-RQIKCBEZSA-N"
"CHEMBL2107726";"ARIMOCLOMOL";"ARIMOCLOMOL|BRX-220 FREE BASE";"Small molecule";"3.0";"313.79";"1";"1";"1.08";"72.00";"5";"1";"0";"6";"N";"0.37";"None";"9.14";"0.31";"-1.42";"1";"MOL";"0";"21";"6";"1";"0";"313.1193";"-1.10";"BASE";"C14H20ClN3O3";"[O-][n+]1cccc(/C(Cl)=N/OC[C@H](O)CN2CCCCC2)c1";"SGEIEGAXKLMUIZ-XUVDNFPMSA-N"
"CHEMBL3989705";"SODIUM PROPIONATE";"SODIUM PROPIONATE";"Small molecule";"2.0";"114.08";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"96.0187";"None";"None";"C3H7NaO3";"CCC(=O)[O-].O.[Na+]";"HOAUAOBUGFYWMK-UHFFFAOYSA-M"
"CHEMBL34259";"METHOTREXATE";"(R)-METHOTREXATE|ADX-2191|AMETHOPTERIN|Abitrexate|Amethopterin|CL 14377|CL-14377|D-AMETHOPTERIN|D-METHOTREXATE|EBETREX|EMT-25299|EMTEXATE HIGH-POT|EMTEXATE PF|Folex|MAXTREX|METHOTREXATE|METHOTREXATE, (R)-|METHOTREXATE, D-|METHOTREXATUM|METHYLAMINOPTERIN|METOJECT|Mexate|Mexate-AQ|NSC-740|OTREXUP|OTREXUP PFS|R-9985|R-METHOTREXATE|RASUVO|REDITREX|Rheumatrex|TCMDC-123832|TCMDC-125488|TCMDC-125858|Trexall|ZLATAL|methotrexate";"Small molecule";"4.0";"454.45";"917";"4010";"0.27";"210.54";"10";"5";"0";"9";"N";"0.29";"3.25";"2.80";"-0.24";"-6.56";"3";"MOL";"0";"33";"13";"7";"2";"454.1713";"-0.53";"ACID";"C20H22N8O5";"CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1";"FBOZXECLQNJBKD-ZDUSSCGKSA-N"
"CHEMBL1200711";"OMEGA-3-ACID ETHYL ESTERS";"DOCONEXENT (DHA ETHYL ESTER)|DUALTIS|ICOSAPENT (EPA ETHYL ESTER)|K-85|K85|Lovaza|NEBBARO|OMACOR|OMEGA-3 ACID ETHYL ESTERS|OMEGA-3 MARINE TRIGLYCERIDES|OMEGA-3-ACID ETHYL ESTER|OMEGA-3-ACID ETHYL ESTERS|OMEGA-3-ACID ETHYL ESTERS TYPE A|OMTRYG|PRESTYLON|TAK-085|TEROMEG";"Small molecule";"4.0";"687.06";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"686.5274";"None";"None";"C46H70O4";"CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC";"DTMGIJFHGGCSLO-FIAQIACWSA-N"
"CHEMBL1532";"QUINETHAZONE";"CHINETHAZONE|HYDROMOX|NSC-759904|QUINETHAZONE|Quinethazone";"Small molecule";"4.0";"289.74";"22";"48";"0.88";"101.29";"4";"3";"0";"2";"N";"0.75";"9.56";"None";"1.19";"1.18";"1";"MOL";"0";"18";"6";"4";"0";"289.0288";"-1.04";"NEUTRAL";"C10H12ClN3O3S";"CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1";"AGMMTXLNIQSRCG-UHFFFAOYSA-N"
"CHEMBL1555";"GALANTAMINE HYDROBROMIDE";"(-)-GALANTAMINE HYDROBROMIDE|GALANTAMINE HYDROBROMIDE|GALANTHAMINE HYDROBROMIDE|JILKON HYDROBROMIDE|LYCOREMINE HYDROBROMIDE|NIVALIN|NIVALINE|RAZADYNE ER|Razadyne|TAMILIN";"Small molecule";"4.0";"368.27";"25";"114";"1.85";"41.93";"4";"1";"0";"1";"N";"0.80";"None";"8.58";"1.16";"-0.04";"1";"MOL";"0";"21";"4";"1";"0";"287.1521";"2.11";"BASE";"C17H22BrNO3";"Br.COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2";"QORVDGQLPPAFRS-XPSHAMGMSA-N"
"CHEMBL1651906";"STREPTOZOCIN";"NSC-37917|NSC-85998|STREPTOZOCIN|STREPTOZOTOCIN|STZ|U-9889|Zanosar";"Small molecule";"4.0";"265.22";"132";"740";"-2.89";"151.92";"8";"5";"0";"3";"N";"0.27";"11.43";"None";"-2.72";"-2.72";"0";"MOL";"0";"18";"10";"5";"0";"265.0910";"1.48";"NEUTRAL";"C8H15N3O7";"CN(N=O)C(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O";"ZSJLQEPLLKMAKR-YDEIVXIUSA-N"
"CHEMBL846";"CALCITRIOL";"1,25-DIHYDROXYVITAMIN D3|1,25-HYDROXYLATED VITAMIN D|1ALPHA,25-DIHYDROXYCHOLECALCIFEROL|1ALPHA,25-DIHYDROXYVITAMIN D3|CALCITRIOL|Calcijex|Dihydroxycholecalciferol|Dihydroxyvitamin D 3|RO 21-5535|RO-21-5535|RO-215535|Rocaltrol|SILKIS|Topitriol|VECTICAL";"Small molecule";"4.0";"416.65";"82";"1085";"5.70";"60.69";"3";"3";"1";"6";"N";"0.52";"None";"None";"4.35";"4.35";"0";"MOL";"0";"30";"3";"3";"1";"416.3290";"2.65";"NEUTRAL";"C27H44O3";"C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O";"GMRQFYUYWCNGIN-NKMMMXOESA-N"
"CHEMBL3084748";"TROSPIUM CHLORIDE";"FLOTROS|IP-631|IP631|REGURIN|REGURIN XL|RELASPIUM|SANCTURA XR|SPASMEX|SPASMO-LYT|SPASMOLYT|Sanctura|TROSPIUM CHLORIDE|URAPLEX";"Small molecule";"4.0";"427.97";"10";"26";"3.77";"46.53";"3";"1";"0";"4";"N";"0.64";"11.05";"None";"-0.50";"-0.50";"2";"MOL";"0";"29";"4";"1";"0";"392.2220";"0.25";"NEUTRAL";"C25H30ClNO3";"O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1.[Cl-]";"RVCSYOQWLPPAOA-QKYUOBHYSA-M"
"CHEMBL247951";"PEMAFIBRATE";"(R)-K-13675|K-13675, (R)-|PEMAFIBRATE";"Small molecule";"3.0";"490.56";"6";"11";"5.55";"94.26";"7";"1";"1";"13";"N";"0.24";"3.94";"0.39";"5.79";"2.60";"4";"MOL";"0";"36";"8";"1";"1";"490.2104";"-0.85";"ACID";"C28H30N2O6";"CC[C@@H](Oc1cccc(CN(CCCOc2ccc(OC)cc2)c2nc3ccccc3o2)c1)C(=O)O";"ZHKNLJLMDFQVHJ-RUZDIDTESA-N"
"CHEMBL4297417";"BUNTANETAP";"ANVS-401|ANVS401|BUNTANETAP|BUNTANETAP |PHENSERINE, (+)-|POSIPHEN|R-PHENSERINE";"Small molecule";"3.0";"337.42";"1";"2";"3.67";"44.81";"4";"1";"0";"2";"N";"0.91";"12.86";"6.58";"4.25";"4.19";"2";"MOL";"0";"25";"5";"1";"0";"337.1790";"0.38";"NEUTRAL";"C20H23N3O2";"CN1CC[C@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C)[C@H]12";"PBHFNBQPZCRWQP-AZUAARDMSA-N"
"CHEMBL4594393";"CALCIUM OXYBATE";"CALCIUM OXYBATE|OXYBATE CALCIUM";"Small molecule";"4.0";"246.27";"";"";"-0.16";"57.53";"2";"2";"0";"3";"Y";"0.52";"4.44";"None";"-0.51";"-3.37";"0";"MOL";"0";"7";"3";"2";"0";"104.0473";"1.11";"ACID";"C8H14CaO6";"O=C([O-])CCCO.O=C([O-])CCCO.[Ca+2]";"AZRRVLSHRWGNRS-UHFFFAOYSA-L"
"CHEMBL1200367";"ECHOTHIOPHATE IODIDE";"217-MI|ECHODIDE|ECHOTHIOPHATE IODIDE|ECOSTIGMINE IODIDE|ECOTHIOPATE IODIDE|Phospholine Iodide";"Small molecule";"4.0";"383.23";"2";"4";"2.61";"35.53";"4";"0";"0";"8";"N";"0.49";"None";"None";"-3.05";"-3.05";"0";"MOL";"0";"15";"4";"0";"0";"256.1131";"0.29";"None";"C9H23INO3PS";"CCOP(=O)(OCC)SCC[N+](C)(C)C.[I-]";"OVXQHPWHMXOFRD-UHFFFAOYSA-M"
"CHEMBL1200982";"BUTABARBITAL SODIUM";"ASTRUDION|BUTABARB|BUTABARBITAL|BUTABARBITAL SODIUM|BUTABARBITAL SODIUM SALT|BUTICAPS|Butalan|Butisol Sodium|LOUBARB|MEBUTAL|NSC-11778|SARISOL NO. 1|SARISOL NO. 2|SECBUTABARBITAL SODIUM|SODIUM BUTABARBITAL|Sarisol";"Small molecule";"4.0";"234.23";"";"";"0.79";"75.27";"3";"2";"0";"3";"N";"0.68";"7.48";"None";"1.45";"1.19";"0";"MOL";"0";"15";"5";"2";"0";"212.1161";"0.32";"NEUTRAL";"C10H15N2NaO3";"CCC(C)C1(CC)C(=O)[N-]C(=O)NC1=O.[Na+]";"QORQZMBCPRBCAB-UHFFFAOYSA-M"
"CHEMBL372205";"LECOZOTAN";"LECOZOTAN";"Small molecule";"3.0";"483.57";"4";"11";"3.58";"81.93";"7";"0";"0";"6";"N";"0.53";"None";"6.75";"3.85";"3.76";"3";"MOL";"0";"36";"8";"0";"0";"483.2270";"-1.58";"NEUTRAL";"C28H29N5O3";"C[C@H](CN(C(=O)c1ccc(C#N)cc1)c1ccccn1)N1CCN(c2cccc3c2OCCO3)CC1";"NRPQELCNMADTOZ-OAQYLSRUSA-N"
"CHEMBL3183409";"APALUTAMIDE";"APALUTAMIDE|ARN-509|Erleada|JNJ-56021927";"Small molecule";"4.0";"477.44";"10";"33";"3.53";"89.33";"5";"1";"0";"3";"N";"0.54";"13.05";"0.19";"3.46";"3.46";"2";"MOL";"0";"33";"7";"1";"0";"477.0883";"-1.41";"NEUTRAL";"C21H15F4N5O2S";"CNC(=O)c1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F";"HJBWBFZLDZWPHF-UHFFFAOYSA-N"
"CHEMBL2107319";"CANFOSFAMIDE HYDROCHLORIDE";"CANFOSFAMIDE HCL|CANFOSFAMIDE HYDROCHLORIDE|CANFOSFAMIDHYDROCHLORIDE|TER-286|TER286|TLK-286|TLK286|Telcyta";"Small molecule";"3.0";"823.94";"";"";"1.70";"225.74";"9";"5";"1";"25";"N";"0.07";"1.37";"8.91";"-2.93";"-6.27";"1";"MOL";"0";"47";"15";"6";"3";"785.0988";"-0.15";"ZWITTERION";"C26H41Cl5N5O10PS";"Cl.N[C@@H](CCC(=O)N[C@@H](CS(=O)(=O)CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)C(=O)N[C@@H](C(=O)O)c1ccccc1)C(=O)O";"NECZZOFFLFZNHL-XVGZVFJZSA-N"
"CHEMBL2396661";"ALPELISIB";"ALPELISIB|Alpelisib|BYL-719|BYL719|NVP-BYL719|PIQRAY|VIJOICE";"Small molecule";"4.0";"441.48";"306";"419";"3.84";"101.21";"5";"2";"0";"4";"N";"0.75";"7.79";"2.81";"2.81";"2.67";"2";"MOL";"0";"30";"7";"3";"0";"441.1446";"-1.46";"NEUTRAL";"C19H22F3N5O2S";"Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1";"STUWGJZDJHPWGZ-LBPRGKRZSA-N"
"CHEMBL578390";"APX-3330";"APX 3330|APX-3330|APX3330|E 3330|E-3330";"Small molecule";"2.0";"378.47";"2";"7";"4.11";"89.90";"5";"1";"0";"12";"N";"0.31";"4.20";"None";"4.52";"1.49";"0";"MOL";"0";"27";"6";"1";"0";"378.2042";"1.16";"ACID";"C21H30O6";"CCCCCCCCC/C(=C\C1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)O";"AALSSIXXBDPENJ-FYWRMAATSA-N"
"CHEMBL2087337";"VELUSETRAG";"TD-5108|VELUSETRAG|Velusetrag";"Small molecule";"2.0";"504.65";"19";"38";"1.56";"111.95";"7";"2";"1";"8";"N";"0.56";"None";"8.19";"-0.10";"-0.95";"2";"MOL";"0";"35";"9";"2";"1";"504.2406";"-1.17";"NEUTRAL";"C25H36N4O5S";"CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3C[C@@H](O)CN(C)S(C)(=O)=O)cc2ccccc21";"HXLOHDZQBKCUCR-WOZUAGRISA-N"
"CHEMBL1491";"AMLODIPINE";"AMLODIPINE|ASTUDAL 5|CKD-330 COMPONENT AMLODIPINE|HGP-0904|HGP0904|ISTIN|NORVAS|NORVASC";"Small molecule";"4.0";"408.88";"171";"986";"2.27";"99.88";"7";"2";"0";"8";"N";"0.50";"None";"9.45";"1.64";"-0.37";"1";"MOL";"0";"28";"7";"3";"0";"408.1452";"-0.78";"BASE";"C20H25ClN2O5";"CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl";"HTIQEAQVCYTUBX-UHFFFAOYSA-N"
"CHEMBL2105684";"SELUMETINIB SULFATE";"AZD-6244 HYD-SULFATE|AZD-6244 HYDROGEN SULFATE|AZD-6244 HYDROGEN SULPHATE|AZD6244 HYD-SULFATE|AZD6244 HYDROGEN SULFATE|AZD6244 HYDROGEN SULPHATE|KOSELUGO|SELUMETINIB SULFATE|SELUMETINIB SULPHATE";"Small molecule";"4.0";"555.77";"";"";"3.53";"88.41";"6";"3";"0";"6";"N";"0.39";"10.26";"5.07";"4.27";"4.27";"3";"MOL";"0";"27";"7";"3";"0";"456.0000";"-1.23";"NEUTRAL";"C17H17BrClFN4O7S";"Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21.O=S(=O)(O)O";"GRKFGZYYYYISDX-UHFFFAOYSA-N"
"CHEMBL269864";"ULODESINE";"BCX-3408|BCX-4208|BCX4208|DADME-IMMUCILLIN H|R-3421|ULODESINE";"Small molecule";"2.0";"264.29";"5";"20";"-0.96";"105.24";"5";"4";"0";"3";"N";"0.57";"10.03";"7.47";"-1.77";"-2.11";"2";"MOL";"0";"19";"7";"4";"0";"264.1222";"-0.02";"NEUTRAL";"C12H16N4O3";"O=c1[nH]cnc2c(CN3C[C@H](CO)[C@@H](O)C3)c[nH]c12";"AFNHHLILYQEHKK-BDAKNGLRSA-N"
"CHEMBL2110577";"ERYTHROMYCIN ACISTRATE";"ERYTHROMYCIN|ERYTHROMYCIN ACISTRATE|Erasis";"Small molecule";"3.0";"775.97";"1";"2";"2.36";"199.98";"15";"4";"2";"8";"N";"0.26";"12.68";"7.87";"3.04";"2.44";"0";"MOL";"0";"54";"15";"4";"2";"775.4718";"1.91";"NEUTRAL";"C39H69NO14";"CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O";"CVBHEIRZLPKMSH-SNWVVRALSA-N"
"CHEMBL559478";"SSR180711";"J2.849.107G|SSR-180,711|SSR-180711|SSR180711|SSR180711C";"Small molecule";"2.0";"325.21";"30";"132";"2.73";"32.78";"3";"0";"0";"1";"N";"0.80";"None";"7.94";"2.32";"1.67";"1";"MOL";"0";"19";"4";"0";"0";"324.0473";"-0.59";"NEUTRAL";"C14H17BrN2O2";"O=C(Oc1ccc(Br)cc1)N1CCN2CCC1CC2";"RXLOZRCLQMJJLC-UHFFFAOYSA-N"
"CHEMBL52440";"DEXTROMETHORPHAN";"DEXTROMETHORPHAN|Dextromethorphan|Dimetane-DX|NSC-751452";"Small molecule";"4.0";"271.40";"142";"458";"3.38";"12.47";"2";"0";"0";"1";"N";"0.78";"None";"9.85";"3.49";"1.08";"1";"MOL";"0";"20";"2";"0";"0";"271.1936";"1.15";"BASE";"C18H25NO";"COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3";"MKXZASYAUGDDCJ-NJAFHUGGSA-N"
"CHEMBL363295";"TERODILINE";"TERODILINE";"Small molecule";"4.0";"281.44";"13";"31";"4.99";"12.03";"1";"1";"0";"5";"N";"0.81";"None";"10.62";"5.16";"2.23";"2";"MOL";"0";"21";"1";"1";"0";"281.2143";"-0.22";"BASE";"C20H27N";"CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C";"UISARWKNNNHPGI-UHFFFAOYSA-N"
"CHEMBL3989766";"ORITAVANCIN DIPHOSPHATE";"KIMYRSA|LY-333328 DIPHOSPHATE|LY333328 DIPHOSPHATE|NUVOCID|ORBACTIV|ORITAVANCIN DIPHOSPHATE|ORITAVANCIN PHOSPHATE";"Unknown";"4.0";"1989.11";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1790.5641";"None";"None";"C86H103Cl3N10O34P2";"CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O.O=P(O)(O)O.O=P(O)(O)O";"PWTROOMOPLCZHB-BHYQHFGMSA-N"
"CHEMBL490672";"FILIBUVIR";"FILIBUVIR|PF-00868554|PF-868554";"Small molecule";"3.0";"503.65";"15";"50";"5.12";"102.50";"8";"1";"2";"8";"N";"0.43";"4.42";"6.14";"3.56";"2.44";"3";"MOL";"0";"37";"8";"1";"2";"503.2896";"-0.38";"ACID";"C29H37N5O3";"CCc1cc(CC[C@]2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc(CC)n1";"SLVAPEZTBDBAPI-GDLZYMKVSA-N"
"CHEMBL1684950";"SUVECALTAMIDE";"CX-8998|JZP-385|JZP385|MK-8998|SUVECALTAMIDE";"Small molecule";"2.0";"380.41";"20";"301";"4.57";"51.22";"3";"1";"0";"7";"N";"0.77";"12.82";"3.69";"4.23";"4.23";"2";"MOL";"0";"27";"4";"1";"0";"380.1712";"-1.43";"NEUTRAL";"C20H23F3N2O2";"CC(C)c1ccc(CC(=O)N[C@H](C)c2ccc(OCC(F)(F)F)cn2)cc1";"IQIKXZMPPBEWAD-CQSZACIVSA-N"
"CHEMBL3544785";"N-DESETHYLOXYBUTYNIN";"N-DESETHYLOXYBUTYNIN|NRX-101|NT-0502|NT0502";"Small molecule";"3.0";"329.44";"";"";"2.61";"58.56";"4";"2";"0";"6";"N";"0.48";"11.53";"9.14";"3.70";"1.97";"1";"MOL";"0";"24";"4";"2";"0";"329.1991";"-0.14";"BASE";"C20H27NO3";"CCNCC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1";"SNIBJKHIKIIGPR-UHFFFAOYSA-N"
"CHEMBL4091801";"APG115";"APG115";"Small molecule";"2.0";"642.60";"10";"35";"6.81";"98.74";"4";"3";"2";"5";"N";"0.33";"3.69";"8.42";"3.90";"3.87";"2";"MOL";"0";"44";"7";"3";"2";"641.2223";"-0.10";"ACID";"C34H38Cl2FN3O4";"CCN1[C@@H](C(=O)NC23CCC(C(=O)O)(CC2)CC3)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)C12CCCCC2";"YJCZPJQGFSSFOL-MNZPCBJKSA-N"
"CHEMBL1085";"ACETOPHENAZINE";"ACETOPHENAZINE|Acetophenazine|Tindal";"Small molecule";"4.0";"411.57";"30";"41";"3.49";"47.02";"6";"1";"0";"7";"N";"0.70";"None";"7.67";"2.65";"2.19";"2";"MOL";"0";"29";"5";"1";"0";"411.1980";"-1.03";"NEUTRAL";"C23H29N3O2S";"CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2";"WNTYBHLDCKXEOT-UHFFFAOYSA-N"
"CHEMBL3989570";"HYOSCYAMINE SULFATE";"Anaspaz|EGACENE|EGAZIL DURETTER|HYOSCYAMINE SULFATE|HYOSCYAMINE SULFATE DIHYDRATE|HYOSCYAMINE SULPHATE|LEVSIN SL|LEVSINEX TIMECAPS|Levsin|Levsinex|Neoquess|PEPTARD";"Small molecule";"4.0";"712.86";"";"";"1.93";"49.77";"4";"1";"0";"4";"N";"0.86";"None";"9.39";"1.57";"-0.41";"1";"MOL";"0";"21";"4";"1";"0";"289.1678";"0.79";"BASE";"C34H52N2O12S";"CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2.CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2.O.O.O=S(=O)(O)O";"BXSVDJUWKSRQMD-ITMJLNKNSA-N"
"CHEMBL2087003";"CARISBAMATE";"CARISBAMATE|JNJ-10234094|RWJ-333369|RWJ-333369-000|YKP-509";"Small molecule";"3.0";"215.64";"1";"5";"1.47";"72.55";"3";"2";"0";"3";"N";"0.80";"13.43";"None";"1.29";"1.29";"1";"MOL";"0";"14";"4";"3";"0";"215.0349";"-0.19";"NEUTRAL";"C9H10ClNO3";"NC(=O)OC[C@@H](O)c1ccccc1Cl";"OLBWFRRUHYQABZ-MRVPVSSYSA-N"
"CHEMBL4650342";"ONZIGOLIDE";"BIM-23A760|DOPASTATIN|ONZIGOLIDE|TBR-760";"Unknown";"2.0";"1694.24";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1692.7841";"None";"None";"C86H116N16O12S4";"CCCN1C[C@H](CSCC(=O)NCCCC[C@@H](NC(=O)CSC[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(CCC)C2)C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](CC)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21";"WLBJBODHTIKYSL-JFPOTJHNSA-N"
"CHEMBL2142592";"TALADEGIB";"LY-2940680|LY2940680|TALADEGIB|Taladegib";"Small molecule";"2.0";"512.51";"11";"37";"4.93";"67.15";"6";"0";"1";"4";"N";"0.36";"None";"3.68";"3.98";"3.98";"4";"MOL";"0";"37";"7";"0";"1";"512.1948";"-1.75";"NEUTRAL";"C26H24F4N6O";"CN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1";"SZBGQDXLNMELTB-UHFFFAOYSA-N"
"CHEMBL2386081";"SETIPIPRANT";"ACT-129968|KYTH-105|SETIPIPRANT|Setipiprant";"Small molecule";"3.0";"402.43";"28";"50";"4.22";"62.54";"3";"1";"0";"3";"N";"0.56";"3.93";"None";"3.66";"0.46";"4";"MOL";"0";"30";"5";"1";"0";"402.1380";"-1.38";"ACID";"C24H19FN2O3";"O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1cccc3ccccc13)CC2";"IHAXLPDVOWLUOS-UHFFFAOYSA-N"
"CHEMBL393820";"VALOPICITABINE";"NM-283|VALOPICITABINE";"Small molecule";"2.0";"356.38";"7";"26";"-1.64";"162.92";"10";"4";"0";"5";"N";"0.45";"12.59";"7.48";"-1.54";"-1.88";"1";"MOL";"0";"25";"10";"6";"1";"356.1696";"1.45";"NEUTRAL";"C15H24N4O6";"CC(C)[C@H](N)C(=O)O[C@@H]1[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@]1(C)O";"TVRCRTJYMVTEFS-ICGCPXGVSA-N"
"CHEMBL3653256";"SIREMADLIN";"HDM 201|HDM-201|HDM201|NVP-HDM 201|SIREMADLIN";"Small molecule";"2.0";"555.42";"4";"7";"4.69";"104.37";"9";"0";"1";"6";"N";"0.34";"11.77";"2.52";"4.14";"4.14";"4";"MOL";"0";"38";"10";"0";"1";"554.1236";"-0.92";"NEUTRAL";"C26H24Cl2N6O4";"COc1ncc(-c2nc3c(n2C(C)C)[C@H](c2ccc(Cl)cc2)N(c2cc(Cl)cn(C)c2=O)C3=O)c(OC)n1";"AGBSXNCBIWWLHD-FQEVSTJZSA-N"
"CHEMBL2361370";"PENBUTOLOL SULFATE";"BETAPRESSIN|HOE 39-893D|HOE 893D|HOE-39-893D|HOE-893D|Levatol|NSC-760043|PENBUTOLOL SULFATE|PENBUTOLOL SULPHATE";"Small molecule";"4.0";"680.95";"2";"11";"3.47";"41.49";"3";"2";"0";"6";"N";"0.84";"None";"9.76";"3.55";"1.24";"1";"MOL";"0";"21";"3";"2";"0";"291.2198";"-0.39";"BASE";"C36H60N2O8S";"CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1.CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1.O=S(=O)(O)O";"FEDSNBHHWZEYTP-ZFQYHYQMSA-N"
"CHEMBL17879";"MARALIXIBAT CHLORIDE";"LOPIXIBAT CHLORIDE|LUM-001|LUM001|Livmarli|MARALIXIBAT CHLORIDE";"Small molecule";"4.0";"710.42";"1";"1";"6.62";"70.08";"6";"1";"2";"13";"N";"0.21";"None";"5.68";"2.70";"2.69";"3";"MOL";"0";"48";"7";"1";"2";"674.3986";"-0.25";"NEUTRAL";"C40H56ClN3O4S";"CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)cc2)[C@H]1O.[Cl-]";"POMVPJBWDDJCMP-RUKDTIIFSA-M"
"CHEMBL2364639";"VALBENAZINE";"MT-5199|NBI-98854|VALBENAZINE";"Small molecule";"4.0";"418.58";"1";"1";"3.56";"74.02";"6";"1";"0";"7";"N";"0.68";"None";"8.41";"3.65";"2.30";"1";"MOL";"0";"30";"6";"2";"0";"418.2832";"1.15";"NEUTRAL";"C24H38N2O4";"COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN1CC2";"GEJDGVNQKABXKG-CFKGEZKQSA-N"
"CHEMBL398707";"HYDROMORPHONE";"DIMORPHONE|Dilaudid|Dilaudid-HP|HYDROMORPHON|HYDROMORPHONE|Hydromorphone|IDS-NH-004|JURNISTA|N02AA03|NOVOLAUDON|NSC-19046|Palladone";"Small molecule";"4.0";"285.34";"25";"112";"1.63";"49.77";"4";"1";"0";"0";"N";"0.79";"10.11";"8.59";"1.62";"0.58";"1";"MOL";"0";"21";"4";"1";"0";"285.1365";"2.07";"BASE";"C17H19NO3";"CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5";"WVLOADHCBXTIJK-YNHQPCIGSA-N"
"CHEMBL1231700";"CITICOLINE";"CDP-CHOLINE|CITICOLINE|CYTIDINE 5'-DIPHOSPHATE CHOLINE|Cytidine-5'-Diphosphocholine|IP 302|IP-302|NICHOLIN|NSC-122002";"Small molecule";"3.0";"488.33";"11";"18";"-2.23";"215.72";"13";"4";"1";"10";"N";"0.20";"1.84";"None";"-7.11";"-7.45";"1";"MOL";"0";"31";"15";"5";"1";"488.1073";"1.37";"ACID";"C14H26N4O11P2";"C[N+](C)(C)CCOP(=O)(O)OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O";"RZZPDXZPRHQOCG-OJAKKHQRSA-N"
"CHEMBL371405";"MARIZOMIB";"MARIZOMIB|NPI-0052|SALINOSPORAMIDE A";"Small molecule";"3.0";"313.78";"17";"65";"1.13";"75.63";"4";"2";"0";"4";"N";"0.46";"10.32";"None";"1.24";"1.24";"0";"MOL";"0";"21";"5";"2";"0";"313.1081";"2.87";"NEUTRAL";"C15H20ClNO4";"C[C@@]12OC(=O)[C@]1([C@@H](O)[C@@H]1C=CCCC1)NC(=O)[C@@H]2CCCl";"NGWSFRIPKNWYAO-SHTIJGAHSA-N"
"CHEMBL2104771";"REPROTEROL HYDROCHLORIDE";"ASMATEROLO|BRONCHODIL|BRONCHOSPASMIN|D-1959.HCL|REPROTEROL HYDROCHLORIDE|W-2946M";"Small molecule";"4.0";"425.87";"";"";"-0.44";"134.54";"10";"4";"0";"7";"N";"0.40";"8.84";"9.66";"-1.19";"-2.34";"3";"MOL";"0";"28";"10";"4";"0";"389.1699";"-0.60";"BASE";"C18H24ClN5O5";"Cl.Cn1c(=O)c2c(ncn2CCCNCC(O)c2cc(O)cc(O)c2)n(C)c1=O";"XSFWDHONRBZVEJ-UHFFFAOYSA-N"
"CHEMBL2105711";"TOFOGLIFLOZIN";"CSG 452|CSG-452|CSG452|R-7201|RO-4998452|RO4998452|TOFOGLIFLOZIN|TOFOGLIFLOZIN HYDRATE|TOFOGLIFLOZIN MONOHYDRATE";"Small molecule";"3.0";"404.46";"3";"9";"1.00";"99.38";"6";"4";"0";"4";"N";"0.63";"12.00";"None";"2.47";"2.47";"2";"MOL";"0";"28";"6";"4";"0";"386.1729";"1.16";"NEUTRAL";"C22H28O7";"CCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.O";"ZXOCGDDVNPDRIW-NHFZGCSJSA-N"
"CHEMBL1200426";"METHIXENE HYDROCHLORIDE";"ANHYDROUS METIXENE HYDROCHLORIDE|METHIXENE HCL|METHIXENE HYDROCHLORIDE|METHIXENE HYDROCHLORIDE ANHYDROUS|METIXEN|METIXENE HYDROCHLORIDE|METIXENE HYDROCHLORIDE ANHYDROUS|NSC-78194|SJ 1977|SJ-1977|TREMARIL|TREMARIT|TREMONIL|Trest";"Small molecule";"4.0";"363.95";"9";"16";"5.02";"3.24";"2";"0";"1";"2";"N";"0.77";"None";"9.34";"5.06";"3.13";"2";"MOL";"0";"22";"1";"0";"1";"309.1551";"-0.24";"BASE";"C20H26ClNOS";"CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1.Cl.O";"RAOHHYUBMJLHNC-UHFFFAOYSA-N"
"CHEMBL4650894";"ISUZINAXIB";"";"Small molecule";"2.0";"279.34";"";"";"3.59";"50.94";"4";"1";"0";"4";"N";"0.79";"5.36";"1.51";"4.66";"3.14";"3";"MOL";"0";"21";"4";"1";"0";"279.1372";"-1.27";"ACID";"C17H17N3O";"CCCc1c(-c2ccccc2)nn(-c2ccccn2)c1O";"LQKQLKMTJOMCMJ-UHFFFAOYSA-N"
"CHEMBL1201289";"CLINDAMYCIN PALMITATE";"CLINDAMYCIN PALMITATE";"Small molecule";"4.0";"663.41";"1";"1";"6.42";"108.33";"8";"3";"2";"22";"N";"0.07";"12.59";"7.55";"7.96";"7.58";"0";"MOL";"0";"44";"8";"3";"2";"662.4095";"0.65";"NEUTRAL";"C34H63ClN2O6S";"CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([C@H](NC(=O)[C@@H]2C[C@@H](CCC)CN2C)[C@H](C)Cl)O[C@@H]1SC";"OYSKUZDIHNKWLV-PRUAPSLNSA-N"
"CHEMBL2315212";"MAGNESIUM VALPROATE";"MAGNESIUM VALPROATE";"Small molecule";"3.0";"310.72";"1";"12";"2.29";"37.30";"1";"1";"0";"5";"N";"0.64";"5.14";"None";"2.80";"0.56";"0";"MOL";"0";"10";"2";"1";"0";"144.1150";"0.38";"ACID";"C16H30MgO4";"CCCC(CCC)C(=O)[O-].CCCC(CCC)C(=O)[O-].[Mg+2]";"LKLLHOIUJVEAGU-UHFFFAOYSA-L"
"CHEMBL3137322";"DIANHYDROGALACTITOL";"1,2:5,6-DIANHDROGALACTITOL|1,2:5,6-DIANHYDROGALACTITOL|DIANHYDROGALACTITOL|DULCITOL DIEPOXIDE|NSC-132313|NSC-1323313|VAL-083";"Small molecule";"3.0";"146.14";"2";"4";"-1.49";"65.52";"4";"2";"0";"3";"N";"0.48";"12.77";"None";"-1.41";"-1.41";"0";"MOL";"0";"10";"4";"2";"0";"146.0579";"1.04";"NEUTRAL";"C6H10O4";"O[C@H]([C@H](O)[C@@H]1CO1)[C@H]1CO1";"AAFJXZWCNVJTMK-GUCUJZIJSA-N"
"CHEMBL481958";"AMRUBICIN HYDROCHLORIDE";"AMRUBICIN HYDROCHLORIDE|CALSED|SM 5887|SM-5887";"Small molecule";"3.0";"519.93";"3";"9";"0.63";"176.61";"10";"5";"0";"3";"N";"0.33";"8.10";"7.02";"1.74";"1.81";"2";"MOL";"0";"35";"10";"6";"1";"483.1529";"1.51";"NEUTRAL";"C25H26ClNO9";"CC(=O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](O)[C@H](O)CO2)C1)C(=O)c1ccccc1C3=O.Cl";"BHMLHEQFWVQAJS-IITOGVPQSA-N"
"CHEMBL1200874";"TOLBUTAMIDE SODIUM, STERILE";"Orinase Diagnostic|SODIUM TOLBUTAMIDE|TOLBUTAMIDE SODIUM|TOLBUTAMIDE SODIUM SALT|TOLBUTAMIDE SODIUM, STERILE|Tolbutamide sodium";"Small molecule";"4.0";"292.34";"";"";"1.78";"75.27";"3";"2";"0";"5";"N";"0.80";"4.33";"None";"2.30";"1.36";"1";"MOL";"0";"18";"5";"2";"0";"270.1038";"-1.38";"ACID";"C12H17N2NaO3S";"CCCCNC(=O)[N-]S(=O)(=O)c1ccc(C)cc1.[Na+]";"QKHDBRQBSNZFAK-UHFFFAOYSA-M"
"CHEMBL3982723";"DAROVASERTIB";"DAROVASERTIB|IDE-196|IDE196|LXS-196|LXS196|NVP-LXS-196";"Small molecule";"2.0";"472.48";"6";"11";"3.10";"135.94";"8";"3";"0";"4";"N";"0.53";"13.23";"10.27";"2.49";"-0.16";"3";"MOL";"0";"34";"9";"5";"0";"472.1947";"-0.90";"BASE";"C22H23F3N8O";"CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncccc3C(F)(F)F)cnc2N)CC1";"XXJXHXJWQSCNPX-UHFFFAOYSA-N"
"CHEMBL378031";"FLUOROFURANYLNORPROGESTERONE";"FLUOROFURANYLNORPROGESTERONE";"Small molecule";"2.0";"428.50";"2";"2";"4.72";"65.74";"5";"0";"0";"3";"N";"0.70";"None";"None";"4.33";"4.33";"1";"MOL";"0";"31";"5";"0";"0";"428.1999";"1.52";"NEUTRAL";"C25H29FO5";"C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1C[C@H]1O[C@@H](c3ccco3)O[C@]12C(=O)CF";"VJKRBRUNEOHPBS-BUPULCDWSA-N"
"CHEMBL6437";"MIANSERIN";"J16.389I|MIANSERIN|TOLVON";"Small molecule";"4.0";"264.37";"189";"930";"3.08";"6.48";"2";"0";"0";"0";"N";"0.72";"None";"6.92";"3.83";"3.71";"2";"MOL";"0";"20";"2";"0";"0";"264.1626";"-0.64";"NEUTRAL";"C18H20N2";"CN1CCN2c3ccccc3Cc3ccccc3C2C1";"UEQUQVLFIPOEMF-UHFFFAOYSA-N"
"CHEMBL2104585";"ECABET";"ECABET|ECABET SODIUM";"Small molecule";"3.0";"380.51";"11";"15";"4.15";"91.67";"3";"2";"0";"3";"N";"0.77";"-1.48";"None";"4.93";"-0.66";"1";"MOL";"0";"26";"5";"2";"0";"380.1657";"1.58";"ACID";"C20H28O5S";"CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2";"IWCWQNVIUXZOMJ-MISYRCLQSA-N"
"CHEMBL462605";"PITOLISANT";"BF-2.649|BF-2649|BF2.649|HBS-101|PITOLISANT|Pitolisant|Tiprolisant|Wakix|Wakix, Europe";"Small molecule";"4.0";"295.85";"15";"62";"4.17";"12.47";"2";"0";"0";"8";"N";"0.67";"None";"9.67";"4.12";"1.87";"1";"MOL";"0";"20";"2";"0";"0";"295.1703";"-1.15";"BASE";"C17H26ClNO";"Clc1ccc(CCCOCCCN2CCCCC2)cc1";"NNACHAUCXXVJSP-UHFFFAOYSA-N"
"CHEMBL668";"PROTRIPTYLINE";"PROTRIPTYLINE|Protriptyline";"Small molecule";"4.0";"263.38";"43";"119";"4.30";"12.03";"1";"1";"0";"4";"N";"0.81";"None";"10.54";"4.50";"1.61";"2";"MOL";"0";"20";"1";"1";"0";"263.1674";"0.44";"BASE";"C19H21N";"CNCCCC1c2ccccc2C=Cc2ccccc21";"BWPIARFWQZKAIA-UHFFFAOYSA-N"
"CHEMBL4116649";"PAT-1251";"PAT-1251";"Small molecule";"2.0";"399.34";"";"";"2.51";"88.68";"5";"2";"0";"4";"N";"0.77";"13.48";"8.84";"2.00";"0.55";"2";"MOL";"0";"28";"6";"3";"0";"399.1206";"-1.17";"BASE";"C18H17F4N3O3";"NCc1cc(Oc2cccc(C(=O)N3C[C@@H](O)[C@H](F)C3)c2)nc(C(F)(F)F)c1";"ODGXXYXJORZPHE-ZIAGYGMSSA-N"
"CHEMBL1213327";"COENZYME_A";"COENZYME_A|CoASH|Coenzyme A";"Small molecule";"3.0";"767.54";"8";"24";"-1.67";"346.56";"18";"10";"3";"18";"N";"0.06";"0.82";"4.84";"-5.91";"-11.98";"2";"MOL";"0";"48";"23";"10";"3";"767.1152";"0.61";"ACID";"C21H36N7O16P3S";"CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS";"RGJOEKWQDUBAIZ-IBOSZNHHSA-N"
"CHEMBL257704";"EPLIVANSERIN";"EPLIVANSERIN|SR-46349|SR46349";"Small molecule";"3.0";"328.39";"6";"9";"3.53";"45.06";"4";"1";"0";"7";"N";"0.48";"9.47";"7.81";"3.98";"3.57";"2";"MOL";"0";"24";"4";"1";"0";"328.1587";"-0.57";"NEUTRAL";"C19H21FN2O2";"CN(C)CCO/N=C(/C=C/c1ccc(O)cc1)c1ccccc1F";"VAIOZOCLKVMIMN-PRJWTAEASA-N"
"CHEMBL2107801";"RESEQUINIL";"AC-3933|AVE-3933|RESEQUINIL|Radequinil|SX-3933";"Small molecule";"2.0";"334.34";"";"";"2.96";"93.90";"6";"1";"0";"3";"N";"0.62";"12.45";"4.81";"2.90";"2.90";"4";"MOL";"0";"25";"7";"1";"0";"334.1066";"-1.19";"NEUTRAL";"C18H14N4O3";"COc1cccc(-c2nccc3[nH]c(=O)c(-c4noc(C)n4)cc23)c1";"JQOFKKWHXGQABB-UHFFFAOYSA-N"
"CHEMBL3707224";"SOFPIRONIUM";"BBI-4000 ION|SOFPIRONIUM CATION";"Small molecule";"3.0";"390.50";"";"";"2.39";"72.83";"5";"1";"0";"7";"N";"0.57";"11.53";"None";"-1.43";"-1.43";"1";"MOL";"0";"28";"6";"1";"0";"390.2275";"0.20";"NEUTRAL";"C22H32NO5+";"CCOC(=O)C[N+]1(C)CC[C@@H](OC(=O)[C@](O)(c2ccccc2)C2CCCC2)C1";"SEVCTUCCZYBJER-BSJAROSPSA-N"
"CHEMBL560592";"DANEGAPTIDE";"DANEGAPTIDE|GAP-134|ZP-1609|ZP1609";"Small molecule";"3.0";"291.31";"3";"19";"-0.57";"112.73";"4";"3";"0";"4";"N";"0.69";"3.32";"8.13";"-3.26";"-3.32";"1";"MOL";"0";"21";"7";"4";"0";"291.1219";"-0.78";"ACID";"C14H17N3O4";"NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O";"BIZKIHUJGMSVFD-MNOVXSKESA-N"
"CHEMBL1200387";"AMPHETAMINE ADIPATE";"AMPHETAMINE ADIPATE|Amphetamine adipate";"Small molecule";"4.0";"281.35";"";"";"1.58";"26.02";"1";"1";"0";"2";"Y";"0.65";"None";"10.01";"1.80";"-0.67";"1";"MOL";"0";"10";"1";"2";"0";"135.1048";"-0.02";"BASE";"C15H23NO4";"CC(N)Cc1ccccc1.O=C(O)CCCCC(=O)O";"OFCJKOOVFDGTLY-UHFFFAOYSA-N"
"CHEMBL3187723";"BINIMETINIB";"ARRY 438162|ARRY-162|ARRY-438162|BINIMETINIB|Binimetinib|MEK-162|MEK162|MEKTOVI|NVP-MEK162";"Small molecule";"4.0";"441.23";"301";"317";"3.01";"88.41";"6";"3";"0";"6";"N";"0.40";"10.26";"5.06";"3.81";"3.81";"3";"MOL";"0";"27";"7";"3";"0";"440.0296";"-1.16";"NEUTRAL";"C17H15BrF2N4O3";"Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(C(=O)NOCCO)cc21";"ACWZRVQXLIRSDF-UHFFFAOYSA-N"
"CHEMBL4303228";"PERETINOIN";"NIK-333|PERETINOIN|Peretinoin";"Small molecule";"3.0";"302.46";"2";"4";"5.99";"37.30";"1";"1";"1";"9";"N";"0.32";"4.81";"None";"5.78";"3.24";"0";"MOL";"0";"22";"2";"1";"1";"302.2246";"2.24";"ACID";"C20H30O2";"CC(C)=CCC/C(C)=C/CC/C(C)=C/C=C/C(C)=C/C(=O)O";"UUBHZHZSIKRVIV-KCXSXWJSSA-N"
"CHEMBL2219420";"BRILACIDIN TETRAHYDROCHLORIDE";"BRILACIDIN TETRAHYDROCHLORIDE|PMX 30063|PMX-30063|PMX30063";"Small molecule";"2.0";"1082.76";"";"";"3.68";"308.50";"12";"12";"3";"20";"N";"0.03";"11.91";"12.25";"0.69";"-8.70";"3";"MOL";"0";"66";"20";"14";"3";"936.3942";"-0.39";"BASE";"C40H54Cl4F6N14O6";"Cl.Cl.Cl.Cl.N=C(N)NCCCCC(=O)Nc1cc(C(F)(F)F)cc(NC(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCNC(=N)N)c3O[C@@H]3CCNC3)ncn2)c1O[C@@H]1CCNC1";"QTHBCQCKYVOFDR-PIJQHSLXSA-N"
"CHEMBL3301610";"ABEMACICLIB";"ABEMACICLIB|Abemaciclib|LY-2835219|LY2835219|VERZENIO|VERZENIOS";"Small molecule";"4.0";"506.61";"455";"790";"4.94";"75.00";"8";"1";"1";"7";"N";"0.38";"10.27";"7.94";"4.42";"3.76";"4";"MOL";"0";"37";"8";"1";"1";"506.2718";"-1.56";"NEUTRAL";"C27H32F2N8";"CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1";"UZWDCWONPYILKI-UHFFFAOYSA-N"
"CHEMBL3301607";"FILGOTINIB";"FILGOTINIB|Filgotinib|G-146034|G146034|GLPG-0634|GLPG0634|GS-6034 FREE BASE";"Small molecule";"4.0";"425.51";"330";"542";"1.98";"96.67";"7";"1";"0";"5";"N";"0.67";"10.96";"3.32";"2.03";"2.03";"3";"MOL";"0";"30";"8";"1";"0";"425.1522";"-2.00";"NEUTRAL";"C21H23N5O3S";"O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1";"RIJLVEAXPNLDTC-UHFFFAOYSA-N"
"CHEMBL1628502";"GABAPENTIN ENACARBIL";"ASP-8825|ASP8825|GABAPENTIN ENACARBIL|GABAPENTIN ENCARBIL|GSK-1838262|GSK1838262|HORIZANT|XP 13512|XP-13512|XP13512";"Small molecule";"4.0";"329.39";"3";"6";"2.68";"101.93";"5";"2";"0";"7";"N";"0.55";"4.35";"None";"2.76";"-0.16";"0";"MOL";"0";"23";"7";"2";"0";"329.1838";"0.38";"ACID";"C16H27NO6";"CC(OC(=O)NCC1(CC(=O)O)CCCCC1)OC(=O)C(C)C";"TZDUHAJSIBHXDL-UHFFFAOYSA-N"
"CHEMBL3526802";"RRX-001";"ABDNAZ|RADIOSENSITIZER RRX-001|RRX 001|RRX-001";"Small molecule";"2.0";"268.02";"23";"83";"-0.53";"106.59";"5";"0";"0";"3";"N";"0.30";"None";"None";"0.24";"0.24";"0";"MOL";"0";"14";"8";"0";"0";"266.9491";"-0.45";"NEUTRAL";"C5H6BrN3O5";"O=C(CBr)N1CC([N+](=O)[O-])([N+](=O)[O-])C1";"JODKFOVZURLVTG-UHFFFAOYSA-N"
"CHEMBL119";"TRIMETREXATE";"CI-898|NSC-249008|Neutrexin|TRIMETREXATE|Trimetrexate";"Small molecule";"4.0";"369.43";"71";"389";"2.74";"117.54";"8";"3";"0";"6";"N";"0.61";"None";"7.54";"2.28";"1.91";"3";"MOL";"0";"27";"8";"5";"0";"369.1801";"-0.57";"NEUTRAL";"C19H23N5O3";"COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC";"NOYPYLRCIDNJJB-UHFFFAOYSA-N"
"CHEMBL3989825";"CYCLOGUANIL PAMOATE";"CHLOROGUANIDE TRIAZINE PAMOATE|CI-501|CN-14,329-23A|CN-14329-23A|CYCLOGUANIL EMBONATE|CYCLOGUANIL PAMOATE|NSC-77830|PAM-MR-807-23A";"Small molecule";"4.0";"891.82";"";"";"1.53";"80.00";"5";"2";"0";"1";"N";"0.79";"None";"8.18";"1.70";"0.86";"1";"MOL";"0";"17";"5";"4";"0";"251.0938";"-0.61";"NEUTRAL";"C45H44Cl2N10O6";"CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1.CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O";"LUNRMKZYOGNOTR-UHFFFAOYSA-N"
"CHEMBL3545213";"BENTAMAPIMOD";"AS-602801|AS602801|BENTAMAPIMOD|Bentamapimod|PGL-5001|PGL5001";"Small molecule";"2.0";"457.56";"6";"8";"4.15";"84.16";"8";"0";"0";"7";"N";"0.41";"9.39";"6.91";"4.29";"4.17";"4";"MOL";"0";"33";"7";"0";"0";"457.1572";"-1.55";"NEUTRAL";"C25H23N5O2S";"N#CC(c1ccnc(OCc2ccc(CN3CCOCC3)cc2)n1)c1nc2ccccc2s1";"XCPPIJCBCWUBNT-UHFFFAOYSA-N"
"CHEMBL1183040";"ALBITIAZOLIUM";"ALBITIAZOLIUM CATION|ALBITIAZOLIUM ION|SAR-97276|SAR97276";"Small molecule";"2.0";"454.75";"";"";"4.67";"48.22";"4";"2";"0";"17";"N";"0.27";"None";"None";"-2.20";"-2.20";"2";"MOL";"0";"30";"4";"2";"0";"454.2677";"0.11";"NEUTRAL";"C24H42N2O2S2+2";"Cc1c(CCO)sc[n+]1CCCCCCCCCCCC[n+]1csc(CCO)c1C";"UZPXHZIQHWKNPF-UHFFFAOYSA-N"
"CHEMBL2443262";"OLICERIDINE";"OLICERIDINE|OLINVYK|Olynvik|TRV-130|TRV130";"Small molecule";"4.0";"386.56";"17";"66";"4.69";"43.38";"5";"1";"0";"7";"N";"0.70";"None";"9.12";"3.96";"2.24";"2";"MOL";"0";"27";"4";"1";"0";"386.2028";"-0.57";"BASE";"C22H30N2O2S";"COc1ccsc1CNCC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1";"DMNOVGJWPASQDL-OAQYLSRUSA-N"
"CHEMBL3786098";"PF-06459988";"PF-06459988";"Small molecule";"2.0";"431.88";"10";"29";"2.13";"110.19";"8";"2";"0";"7";"N";"0.55";"10.26";"3.63";"2.00";"2.00";"3";"MOL";"0";"30";"10";"2";"0";"431.1473";"-0.79";"NEUTRAL";"C19H22ClN7O3";"C=CC(=O)N1C[C@H](COc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)[C@@H](OC)C1";"ODMXWZROLKITMS-RISCZKNCSA-N"
"CHEMBL4101807";"VOXELOTOR";"GBT-440|GBT440|GTX-011|OXBRYTA|VOXELOTOR";"Small molecule";"4.0";"337.38";"19";"50";"3.62";"77.24";"6";"1";"0";"6";"N";"0.70";"8.46";"3.41";"3.54";"3.50";"3";"MOL";"0";"25";"6";"1";"0";"337.1426";"-0.81";"NEUTRAL";"C19H19N3O3";"CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O";"FWCVZAQENIZVMY-UHFFFAOYSA-N"
"CHEMBL2106227";"ETIFOXINE";"36-801|ETIFOXINE|HOE 36801|HOE-36801";"Small molecule";"3.0";"300.79";"7";"30";"4.23";"33.62";"3";"1";"0";"2";"N";"0.90";"None";"5.18";"4.59";"4.59";"2";"MOL";"0";"21";"3";"1";"0";"300.1029";"-0.16";"NEUTRAL";"C17H17ClN2O";"CCNC1=Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1";"IBYCYJFUEJQSMK-UHFFFAOYSA-N"
"CHEMBL1200353";"MEGLUMINE METRIZOATE";"MEGLUMINE METRIZOATE|METRIZOATE MEGLUMINE|Meglumine metrizoate";"Small molecule";"4.0";"823.16";"";"";"3.14";"86.71";"3";"2";"1";"3";"N";"0.50";"2.16";"None";"2.76";"-0.76";"1";"MOL";"0";"21";"6";"2";"1";"627.7853";"-0.58";"ACID";"C19H28I3N3O9";"CC(=O)Nc1c(I)c(C(=O)O)c(I)c(N(C)C(C)=O)c1I.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO";"TXKOGNLDVKUFSI-WZTVWXICSA-N"
"CHEMBL2010872";"CEP-11981";"BOL-303213X|CEP 11981|CEP-11981|CEP11981";"Small molecule";"2.0";"477.57";"55";"144";"4.73";"89.66";"7";"2";"0";"4";"N";"0.39";"12.70";"2.63";"4.09";"4.09";"5";"MOL";"0";"36";"8";"2";"0";"477.2277";"-0.79";"NEUTRAL";"C28H27N7O";"CC(C)Cn1c2ccc(Nc3ncccn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3";"AEULIVPVIDOLIN-UHFFFAOYSA-N"
"CHEMBL4297397";"QUERCETIN-3'-O-PHOSPHATE";"3'-QUERCETIN PHOSPHATE|LIM-0705|QUERCETIN 3'-PHOSPHATE|QUERCETIN-3'-O-PHOSPHATE";"Small molecule";"2.0";"382.22";"";"";"1.75";"177.89";"8";"6";"1";"3";"N";"0.37";"1.87";"None";"2.15";"-2.01";"3";"MOL";"0";"26";"10";"6";"1";"382.0090";"1.63";"ACID";"C15H11O10P";"O=c1c(O)c(-c2ccc(O)c(OP(=O)(O)O)c2)oc2cc(O)cc(O)c12";"UWJBYNLLMAPJMM-UHFFFAOYSA-N"
"CHEMBL4297253";"4-DEMETHYL-4-CHOLESTERYLOXYCARBONYLPENCLOMEDINE";"4-DEMETHYL-4-CHOLESTERYLOXYCARBONYLPENCLOMEDINE|DM-CHOC-PEN|MIPICOLEDINE";"Small molecule";"2.0";"724.04";"";"";"12.15";"57.65";"5";"0";"2";"8";"N";"0.15";"None";"None";"12.14";"12.14";"1";"MOL";"0";"45";"5";"0";"2";"721.2026";"1.41";"NEUTRAL";"C35H48Cl5NO4";"COc1nc(C(Cl)(Cl)Cl)c(Cl)c(OC(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)c1Cl";"ZJUUIXYKTPSIOH-LEZJFEBPSA-N"
"CHEMBL4650365";"CAMIZESTRANT";"AZ-14066724|AZ14066724|AZD-9833|AZD9833|CAMIZESTRANT";"Small molecule";"3.0";"476.52";"12";"84";"4.31";"60.08";"5";"2";"0";"7";"N";"0.50";"12.81";"7.24";"3.09";"2.86";"3";"MOL";"0";"34";"6";"2";"0";"476.2312";"-1.27";"NEUTRAL";"C24H28F4N6";"C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)(F)F";"WDHOIABIERMLGY-CMJOXMDJSA-N"
"CHEMBL3785197";"OBICETRAPIB";"AMG-899|DEZ-001|OBICETRAPIB|TA-8995";"Small molecule";"3.0";"722.60";"1";"2";"8.67";"105.09";"7";"1";"2";"11";"N";"0.15";"3.45";"2.26";"7.42";"4.31";"3";"MOL";"0";"50";"9";"1";"2";"722.2151";"-0.72";"ACID";"C32H31F9N4O5";"CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)C[C@H]1CC";"NRWORBQAOQVYBJ-GJZUVCINSA-N"
"CHEMBL1301";"HYDROXYSTILBAMIDINE";"HYDROXYSTILBAMIDINE|Hydroxystilbamidine";"Small molecule";"4.0";"280.33";"16";"72";"2.13";"119.97";"3";"5";"0";"4";"N";"0.33";"8.22";"12.14";"1.24";"-1.72";"2";"MOL";"0";"21";"5";"7";"1";"280.1324";"0.45";"BASE";"C16H16N4O";"N=C(N)c1ccc(/C=C/c2ccc(C(=N)N)cc2O)cc1";"TUESWZZJYCLFNL-DAFODLJHSA-N"
"CHEMBL1914489";"AZD1981";"AZD 1981|AZD-1981|AZD1981";"Small molecule";"2.0";"388.88";"42";"1003";"4.80";"71.33";"4";"2";"0";"5";"N";"0.66";"3.85";"None";"4.00";"0.76";"3";"MOL";"0";"26";"5";"2";"0";"388.0648";"-1.31";"ACID";"C19H17ClN2O3S";"CC(=O)Nc1cccc2c1c(Sc1ccc(Cl)cc1)c(C)n2CC(=O)O";"JWYIGNODXSRKGP-UHFFFAOYSA-N"
"CHEMBL4650346";"MIRAMISTIN";"DT 2 (SURFACTANT)|MIRAMISTIN|MYRAMISTIN";"Small molecule";"2.0";"439.13";"25";"67";"6.47";"29.10";"1";"1";"1";"18";"N";"0.22";"None";"None";"2.42";"2.42";"1";"MOL";"0";"29";"3";"1";"1";"403.3683";"-0.13";"NEUTRAL";"C26H47ClN2O";"CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)Cc1ccccc1.[Cl-]";"JQQZCIIDNVIQKO-UHFFFAOYSA-N"
"CHEMBL579205";"FLUTEMETAMOL";"FLUTEMETAMOL|[3H]-Flutemetamol";"Small molecule";"4.0";"274.32";"2";"4";"3.85";"45.15";"4";"2";"0";"2";"N";"0.75";"9.23";"2.89";"3.45";"3.44";"3";"MOL";"0";"19";"3";"2";"0";"274.0576";"-1.78";"NEUTRAL";"C14H11FN2OS";"CNc1ccc(-c2nc3ccc(O)cc3s2)cc1F";"VVECGOCJFKTUAX-UHFFFAOYSA-N"
"CHEMBL2106370";"ILAPRAZOLE";"ILAPRAZOLE|NOLTEC";"Small molecule";"3.0";"366.45";"2";"4";"3.37";"78.79";"5";"1";"0";"5";"N";"0.55";"10.10";"4.27";"3.04";"3.04";"4";"MOL";"0";"26";"6";"1";"0";"366.1150";"-1.00";"NEUTRAL";"C19H18N4O2S";"COc1ccnc(C[S+]([O-])c2nc3cc(-n4cccc4)ccc3[nH]2)c1C";"HRRXCXABAPSOCP-UHFFFAOYSA-N"
"CHEMBL389621";"HYDROCORTISONE";"ACETASOL HC|ACTICORT|AEROSEB-HC|ALA-CORT|ALA-SCALP|ALKINDI SPRINKLE|ALPHADERM|ANFLAM|ANUGESIC HC|ANUSOL HC|ANUSOL PLUS HC|ANUSOL SOOTHING RELIEF|Anucort-HC|Anusol-HC|BALNEOL-HC|BETA-HC|CALMURID HC|CANESTEN HC|CETACORT|CIPRO HC|COBADEX|COLOCORT|CORLAN|CORT-DOME|CORTENEM|CORTENEMA|CORTISOL|Cor-Oticin|Cortef|Cortifoam|Cortril|DAKTACORT|DAKTACORT HYDROCORT|DERMA CARE HYDROCORT|DERMACORT|DERMASPRAY DEMANG|DIODERM|DOME-CORT|ECONACORT|EFCORTELAN P|ELDECORT|EPICORT|EURAX-HC|EURAX-HYDROCORT|EVACORT|EXE-CORT|FLEXICORT|GERMOLOIDS HC|GLYCORT|GREGODERM|H-CORT|HC #1|HC #4|HC (HYDROCORTISONE)|HI-COR|HYDRO-RX|HYDROCORT IN CALAMINE OILY|HYDROCORT IN CETOMACROGOL FOR A|HYDROCORT IN WTE SOFT PARAF|HYDROCORTISONE|HYDROCORTISONE IN ABSORBASE|HYDRODERM|HYDRODERM HC|Hydrocortisone|Hydrocortone|Hytone|JUNGLE FOR|Locoid|MEDICORT|MILDISON LIPOCREAM|Micort-HC|NOGENIC HC|NSC-10483|NUTRACORT|NYBADEX|NYSTAFORM-HC|Neo-Cortef|OTOSEPTIL|OTOSPORIN|Ophthocort|PENECORT|PERINAL|PLENADREN|PROCTOCORT|PROCTOCREAM HC|PROCTOFOAM HC|PROCTOSEDYL|QUINOCORT|SENTIAL HC|STIE-CORT|SYNACORT|TERRA-CORTRIL NYSTATIN|TEXACORT|TIMOCORT|TIMODINE|TOPISONE|TRI-CICATRIN|Terra-Cortril|U-Cort|UNIROID|UNIROID HC|XYLOPROCT|ZENOXONE";"Small molecule";"4.0";"362.47";"245";"1396";"1.78";"94.83";"5";"3";"0";"2";"N";"0.70";"12.59";"None";"1.28";"1.28";"0";"MOL";"0";"26";"5";"3";"0";"362.2093";"2.41";"NEUTRAL";"C21H30O5";"C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO";"JYGXADMDTFJGBT-VWUMJDOOSA-N"
"CHEMBL513922";"EMAPUNIL";"AC-5216|EMAPUNIL|XBD-173|XBD173";"Small molecule";"2.0";"401.47";"8";"23";"2.85";"73.02";"6";"0";"0";"6";"N";"0.50";"None";"1.42";"4.08";"4.08";"4";"MOL";"0";"30";"7";"0";"0";"401.1852";"-1.72";"NEUTRAL";"C23H23N5O2";"CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(C)c2cnc(-c3ccccc3)nc21";"NBMBIEOUVBHEBM-UHFFFAOYSA-N"
"CHEMBL1197";"HEXYLCAINE";"Cyclaine|HEXYLCAINE|Hexylcaine|OSMOCAINE";"Small molecule";"4.0";"261.36";"4";"8";"3.15";"38.33";"3";"1";"0";"5";"N";"0.83";"None";"9.87";"3.83";"1.43";"1";"MOL";"0";"19";"3";"1";"0";"261.1729";"-0.24";"BASE";"C16H23NO2";"CC(CNC1CCCCC1)OC(=O)c1ccccc1";"DKLKMKYDWHYZTD-UHFFFAOYSA-N"
"CHEMBL4297380";"VALNIVUDINE HYDROCHLORIDE";"FV-100|VALNIVUDINE HYDROCHLORIDE";"Small molecule";"3.0";"534.05";"";"";"3.56";"129.81";"9";"2";"0";"10";"N";"0.32";"13.99";"7.48";"3.60";"3.26";"3";"MOL";"0";"36";"9";"3";"0";"497.2526";"0.64";"NEUTRAL";"C27H36ClN3O6";"CCCCCc1ccc(-c2cc3cn([C@H]4C[C@H](O)[C@@H](COC(=O)[C@@H](N)C(C)C)O4)c(=O)nc3o2)cc1.Cl";"CAHTYTZOAVUCIU-ZMQZINMSSA-N"
"CHEMBL4091374";"LANIFIBRANOR";"IVA-337|IVA337|LANIFIBRANOR";"Small molecule";"3.0";"434.93";"10";"83";"4.55";"89.26";"6";"1";"0";"6";"N";"0.48";"3.72";"1.64";"4.04";"0.74";"4";"MOL";"0";"28";"6";"1";"0";"434.0162";"-1.37";"ACID";"C19H15ClN2O4S2";"O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2ncsc2c1";"OQDQIFQRNZIEEJ-UHFFFAOYSA-N"
"CHEMBL3989690";"TESOFENSINE";"NS 2330|NS-2330|TESOFENSINE";"Small molecule";"2.0";"328.28";"";"";"4.60";"12.47";"2";"0";"0";"4";"N";"0.80";"None";"9.67";"4.16";"1.92";"1";"MOL";"0";"21";"2";"0";"0";"327.1157";"-0.05";"BASE";"C17H23Cl2NO";"CCOC[C@@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@H]1N2C";"VCVWXKKWDOJNIT-ZOMKSWQUSA-N"
"CHEMBL3360203";"PILARALISIB";"PILARALISIB|Pilaralisib|SAR-245408|SAR245408|XL-147|XL147";"Small molecule";"2.0";"541.03";"13";"76";"4.51";"148.33";"8";"4";"1";"8";"N";"0.25";"5.99";"8.48";"3.27";"3.29";"4";"MOL";"0";"37";"10";"5";"1";"540.1347";"-1.58";"ACID";"C25H25ClN6O4S";"COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c1";"QINPEPAQOBZPOF-UHFFFAOYSA-N"
"CHEMBL3707374";"AMISELIMOD HYDROCHLORIDE";"AMISELIMOD HYDROCHLORIDE|MT-1303";"Small molecule";"2.0";"413.91";"";"";"3.67";"75.71";"4";"3";"0";"12";"N";"0.49";"None";"9.38";"3.81";"1.87";"1";"MOL";"0";"26";"4";"4";"0";"377.2178";"0.07";"BASE";"C19H31ClF3NO3";"CCCCCCCOc1ccc(CCC(N)(CO)CO)cc1C(F)(F)F.Cl";"GEDVJGOVRLHFQG-UHFFFAOYSA-N"
"CHEMBL4297318";"PG-530742";"PG-116800|PG-530742|PGE-7113313|PGE7113313";"Small molecule";"2.0";"501.56";"";"";"1.40";"134.27";"7";"3";"1";"9";"N";"0.44";"3.17";"6.18";"-0.59";"-1.37";"2";"MOL";"0";"35";"10";"3";"1";"501.1570";"-1.29";"ACID";"C24H27N3O7S";"COc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC(CC#CCN3CCOCC3)C(=O)O)cc2)cc1";"JAYVKNDQKXUNOJ-UHFFFAOYSA-N"
"CHEMBL3544911";"PREXASERTIB";"LY2606368|PREXASERTIB";"Small molecule";"2.0";"365.40";"23";"34";"2.22";"134.76";"8";"3";"0";"8";"N";"0.52";"10.02";"9.85";"0.73";"-1.19";"3";"MOL";"0";"27";"9";"4";"0";"365.1600";"-0.73";"BASE";"C18H19N7O2";"COc1cccc(OCCCN)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1";"DOTGPNHGTYJDEP-UHFFFAOYSA-N"
"CHEMBL4594402";"ORP-101";"BUPRENORPHINE DIMER|ORP-101";"Small molecule";"2.0";"961.34";"";"";"9.19";"102.32";"10";"2";"2";"13";"N";"0.19";"14.00";"10.16";"8.18";"3.34";"2";"MOL";"0";"70";"10";"2";"2";"960.6228";"0.61";"BASE";"C60H84N2O8";"CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(OCCOc5ccc6c7c5O[C@H]5[C@@]8(OC)CC[C@@]9(C[C@@H]8[C@](C)(O)C(C)(C)C)[C@@H](C6)N(CC6CC6)CC[C@]759)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5";"LEQOVFCHMOTJKU-WJVXOHEGSA-N"
"CHEMBL1255943";"GLUTAMIC ACID HYDROCHLORIDE";"GLUTAMIC ACID HCL|GLUTAMIC ACID HYDROCHLORIDE|L-GLUTAMIC ACID HYDROCHLORIDE|L-Glutamic Acid Hydrochloride|MURIPSIN|NSC-9239";"Small molecule";"4.0";"183.59";"8";"11";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"183.0298";"None";"None";"C5H10ClNO4";"Cl.N[C@@H](CCC(=O)O)C(=O)O";"RPAJSBKBKSSMLJ-DFWYDOINSA-N"
"CHEMBL4594275";"GUSACITINIB";"ASN-002|ASN002|EN-3351|EN3351|GUSACITINIB";"Small molecule";"2.0";"460.54";"2";"3";"2.55";"134.06";"9";"3";"0";"5";"N";"0.52";"9.32";"5.94";"3.61";"3.59";"3";"MOL";"0";"34";"10";"3";"0";"460.2335";"-1.25";"NEUTRAL";"C24H28N8O2";"N#CCC1CCN(c2nc(Nc3ccc(N4CCC(O)CC4)cc3)c3c(=O)[nH]ncc3n2)CC1";"NLFLXLJXEIUQDL-UHFFFAOYSA-N"
"CHEMBL333950";"MAXACALCITOL";"1ALPHA,25-DIHYDROXY-22-OXAVITAMIN D3|22-OXACALCITRIOL|MAXACALCITOL|OCT|OXAROL|Prezios|SCH 209579|SCH-209579";"Small molecule";"3.0";"418.62";"17";"28";"4.69";"69.92";"4";"3";"0";"6";"N";"0.59";"None";"None";"2.79";"2.79";"0";"MOL";"0";"30";"4";"3";"0";"418.3083";"2.29";"NEUTRAL";"C26H42O4";"C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)OCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O";"DTXXSJZBSTYZKE-ZDQKKZTESA-N"
"CHEMBL4117187";"MASUPIRDINE";"MASUPIRDINE|SUVN-502";"Small molecule";"3.0";"478.41";"";"";"3.40";"54.78";"6";"0";"0";"5";"N";"0.56";"None";"7.79";"3.40";"2.86";"3";"MOL";"0";"29";"6";"0";"0";"477.0722";"-1.33";"NEUTRAL";"C21H24BrN3O3S";"COc1ccc2c(c1)c(CN1CCN(C)CC1)cn2S(=O)(=O)c1ccccc1Br";"GWCYPEHWIZXYFZ-UHFFFAOYSA-N"
"CHEMBL1184";"ACETYLCHOLINE CHLORIDE";"ACETYLCHOLINE CHLORIDE|ACETYLCHOLINE CHLORIDE FOR INJECTION|Acetylcholine|Acetylcholine Chloride|CHOLINE ACETATE (ESTER) CHLORIDE|MIOCHOL-E|MIPHTEL|Miochol|Miochol-E|NSC-755845";"Small molecule";"4.0";"181.66";"23";"40";"0.26";"26.30";"2";"0";"0";"3";"Y";"0.42";"None";"None";"-4.22";"-4.22";"0";"MOL";"0";"10";"3";"0";"0";"146.1176";"1.19";"NEUTRAL";"C7H16ClNO2";"CC(=O)OCC[N+](C)(C)C.[Cl-]";"JUGOREOARAHOCO-UHFFFAOYSA-M"
"CHEMBL259223";"MENATETRENONE";"KAYTWO|KAYTWO N|MENAQUINONE 4|MENAQUINONE-4|MENATETRANONE|MENATETRENONE|VITAMIN K2(20)";"Small molecule";"3.0";"444.66";"36";"79";"8.92";"34.14";"2";"0";"1";"11";"N";"0.32";"None";"None";"8.48";"8.48";"1";"MOL";"0";"33";"2";"0";"1";"444.3028";"1.36";"NEUTRAL";"C31H40O2";"CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O";"DKHGMERMDICWDU-GHDNBGIDSA-N"
"CHEMBL707";"DOXAZOSIN";"C02CA04|Cardura|DOXAZOSIN|Doxazosin|UK-33274";"Small molecule";"4.0";"451.48";"154";"978";"1.72";"112.27";"9";"1";"0";"4";"N";"0.63";"12.67";"7.24";"2.14";"1.91";"3";"MOL";"0";"33";"10";"2";"0";"451.1856";"-0.79";"NEUTRAL";"C23H25N5O5";"COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC";"RUZYUOTYCVRMRZ-UHFFFAOYSA-N"
"CHEMBL1909072";"PIPAMAZINE";"PIPAMAZINE";"Small molecule";"4.0";"401.96";"108";"270";"4.53";"49.57";"4";"1";"0";"5";"N";"0.80";"None";"8.73";"3.80";"2.45";"2";"MOL";"0";"27";"4";"2";"0";"401.1329";"-1.62";"BASE";"C21H24ClN3OS";"NC(=O)C1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1";"OSJJYEUEJRVVOD-UHFFFAOYSA-N"
"CHEMBL4297651";"ACLIMOSTAT";"ACLIMOSTAT|ZGN-1061";"Small molecule";"2.0";"478.63";"";"";"2.85";"76.30";"7";"0";"0";"8";"N";"0.39";"None";"7.57";"2.03";"1.64";"0";"MOL";"0";"34";"8";"0";"0";"478.3043";"1.45";"NEUTRAL";"C26H42N2O6";"CO[C@@H]1[C@H](OC(=O)N2CC(CCN3CCOCC3)C2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C";"QJWJPMLDQYEPPW-AUKZVGPFSA-N"
"CHEMBL1808388";"BEXAGLIFLOZIN";"BEXAGLIFLOZIN|EGT-0001442|EGT-1442|EGT0001442|EGT1442|THR-1442|THR1442";"Small molecule";"3.0";"464.94";"5";"5";"2.00";"108.61";"7";"4";"0";"9";"N";"0.42";"12.57";"None";"2.17";"2.17";"2";"MOL";"0";"32";"7";"4";"0";"464.1602";"0.60";"NEUTRAL";"C24H29ClO7";"OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O";"BTCRKOKVYTVOLU-SJSRKZJXSA-N"
"CHEMBL931";"HALOTHANE";"FREON 123B1|Fluothane|HALOTHANE|HALOTHANUM|Halothane|NSC-143490|Rhidialothan";"Small molecule";"4.0";"197.38";"19";"85";"2.51";"0.00";"0";"0";"0";"0";"Y";"0.52";"None";"None";"2.12";"2.12";"0";"MOL";"0";"7";"0";"0";"0";"195.8902";"-0.60";"NEUTRAL";"C2HBrClF3";"FC(F)(F)C(Cl)Br";"BCQZXOMGPXTTIC-UHFFFAOYSA-N"
"CHEMBL52939";"SARPOGRELATE";"SARPOGRELATE|SARPOGRELATE HYDROCHLORIDE";"Small molecule";"3.0";"429.51";"9";"29";"3.20";"85.30";"6";"1";"0";"13";"N";"0.49";"3.78";"8.15";"1.12";"1.07";"2";"MOL";"0";"31";"7";"1";"0";"429.2151";"-0.14";"ACID";"C24H31NO6";"COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1";"FFYNAVGJSYHHFO-UHFFFAOYSA-N"
"CHEMBL2104594";"CALCIUM GLUBIONATE";"CALC-SANDOZ|CALCIUM GLUBIONATE|CALCIUM GLUCONOGALACTOGLUCONATE|GLUBIONATE CALCIUM|Neo-Calglucon";"Small molecule";"4.0";"610.53";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"592.1164";"None";"None";"C18H34CaO20";"O.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO.[Ca+2]";"OKRXSXDSNLJCRS-NLOQLBMISA-L"
"CHEMBL1201045";"ACETRIZOATE SODIUM";"ACETRIZOATE SODIUM|ACETRIZOATE SODIUM SALT|ACETRIZOIC ACID SODIUM SALT|SODIUM ACETRIZOATE|Salpix";"Small molecule";"4.0";"596.86";"1";"3";"3.16";"66.40";"2";"2";"1";"2";"N";"0.55";"2.33";"None";"3.66";"0.14";"1";"MOL";"0";"16";"4";"2";"1";"556.7482";"-0.18";"ACID";"C9H7I3NNaO4";"CC(=O)Nc1c(I)cc(I)c(C(=O)[O-])c1I.O.[Na+]";"XFFKZMNPQFASBU-UHFFFAOYSA-M"
"CHEMBL2110618";"MINOPAFANT";"E-5880|MINOPAFANT";"Small molecule";"2.0";"826.11";"";"";"9.39";"136.82";"9";"1";"2";"28";"N";"0.05";"None";"None";"5.11";"5.11";"2";"MOL";"0";"59";"13";"1";"3";"825.5372";"-0.27";"NEUTRAL";"C46H73N4O9+";"CCCCCCCCCCCCCCCCCCNC(=O)OC1CCN(C(=O)OC[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(=O)c2ccccc2OC)OC)CC1";"HGOAIWZFTWACBD-RRHRGVEJSA-O"
"CHEMBL498847";"SECNIDAZOLE";"Deprozol|Flagentyl|NSC-759812|ORNIDAZOLE METABOLITE M4|PM-185184|RP 14539|RP-14539|SECNIDAL|SECNIDAZOLE|SECNIDAZOLE ANHYDROUS|SOLOSEC|SYM-1219|Sabima|Secnol";"Small molecule";"4.0";"185.18";"134";"340";"0.48";"81.19";"5";"1";"0";"3";"N";"0.55";"None";"3.02";"-0.04";"-0.04";"1";"MOL";"0";"13";"6";"1";"0";"185.0800";"-1.45";"NEUTRAL";"C7H11N3O3";"Cc1ncc([N+](=O)[O-])n1CC(C)O";"KPQZUUQMTUIKBP-UHFFFAOYSA-N"
"CHEMBL1068";"OXCARBAZEPINE";"GP-47680|KIN-493|NSC-758693|OXCARBAMAZEPINE|OXCARBAZEPINE|OXTELLAR XR|SPN-804|Trileptal";"Small molecule";"4.0";"252.27";"153";"789";"2.64";"63.40";"2";"1";"0";"0";"N";"0.78";"13.18";"None";"1.82";"1.82";"2";"MOL";"0";"19";"4";"2";"0";"252.0899";"-0.12";"NEUTRAL";"C15H12N2O2";"NC(=O)N1c2ccccc2CC(=O)c2ccccc21";"CTRLABGOLIVAIY-UHFFFAOYSA-N"
"CHEMBL1421";"DASATINIB";"BMS-354825|BMS-354825 HYDRATE|BMS-354825-03|DASATINIB|DASATINIB ANHYDROUS|DASATINIB HYDRATE|DASATINIB MONOHYDRATE|NSC-759877|Sprycel";"Small molecule";"4.0";"488.02";"1000";"2910";"3.31";"106.51";"9";"3";"0";"7";"N";"0.47";"8.52";"7.19";"3.83";"3.74";"3";"MOL";"0";"33";"9";"3";"0";"487.1557";"-2.33";"NEUTRAL";"C22H26ClN7O2S";"Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1";"ZBNZXTGUTAYRHI-UHFFFAOYSA-N"
"CHEMBL1200969";"DUTASTERIDE";"AVOLVE|Avodart|DUASTRIDE|DUTASTERIDE|GG-745|GI 198745|GI-198745|NSC-740477|NSC-759880";"Small molecule";"4.0";"528.54";"16";"60";"6.58";"58.20";"2";"2";"2";"2";"N";"0.43";"12.56";"None";"5.79";"5.79";"1";"MOL";"0";"37";"4";"2";"2";"528.2211";"0.74";"NEUTRAL";"C27H30F6N2O2";"C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12";"JWJOTENAMICLJG-QWBYCMEYSA-N"
"CHEMBL1256400";"XYLOMETAZOLINE HYDROCHLORIDE";"NAZO-MIST|NSC-757378|Neo-Synephrine II|OTRADROPS|OTRASPRAY|OTRIVINE|OTRIVINE HAY FEVER FOR|Otrivin Hydrochloride|XYLOMET HCL|XYLOMETAZOLINE HCL|XYLOMETAZOLINE HYDROCHLORIDE";"Small molecule";"4.0";"280.84";"26";"68";"3.15";"24.39";"2";"1";"0";"2";"N";"0.85";"None";"10.29";"3.78";"1.49";"1";"MOL";"0";"18";"2";"1";"0";"244.1939";"-0.34";"BASE";"C16H25ClN2";"Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1.Cl";"YGWFCQYETHJKNX-UHFFFAOYSA-N"
"CHEMBL1200359";"SULFAMETER";"AHR-857|BAY-5400|Bayrena|NSC-683528|NSC-757874|SH-613|SULFAMETER|SULFAMETHOXYDIAZINE|SULFAMETHOXYPYRIMIDINE|SULFAMETIN|SULFAMETOXYDIAZINE|SULPHAMETHOXYDIAZINE|Sulfametin|Sulfametoxydiazine|Sulla|Sulphamethoxydiazine|ULTRAX|Ultrax";"Small molecule";"4.0";"280.31";"18";"51";"0.87";"107.20";"6";"2";"0";"4";"N";"0.80";"7.06";"1.98";"0.23";"-0.18";"2";"MOL";"0";"19";"7";"3";"0";"280.0630";"-1.33";"NEUTRAL";"C11H12N4O3S";"COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1";"GPTONYMQFTZPKC-UHFFFAOYSA-N"
"CHEMBL506569";"LANATOSIDE C";"ALLOCOR|CEDILANID|CELADIGAL|CETOSANOL|DIGILANOGEN C|ISOLANID|ISOLANIDE|LANATIGEN C|LANATOSIDE C|LANATOSIDE C JP 17|LANIMERCK|NSC-119991|NSC-7533";"Small molecule";"4.0";"985.13";"80";"122";"0.61";"288.28";"20";"8";"3";"11";"N";"0.10";"7.15";"None";"1.04";"0.59";"0";"MOL";"0";"69";"20";"8";"3";"984.4930";"2.34";"NEUTRAL";"C49H76O20";"CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O";"JAYAGJDXJIDEKI-PTGWOZRBSA-N"
"CHEMBL1200843";"METHYLERGONOVINE MALEATE";"METHYLERGOMETRINE MALEATE|METHYLERGONOVINE MALEATE|METHYLERGONOVINIUM BIMALEATE|Methergine|NSC-757104";"Small molecule";"4.0";"455.51";"14";"26";"1.92";"68.36";"3";"3";"0";"4";"N";"0.80";"None";"7.93";"1.59";"0.95";"2";"MOL";"0";"25";"5";"3";"0";"339.1947";"0.91";"NEUTRAL";"C24H29N3O6";"CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.O=C(O)/C=C\C(=O)O";"NOFOWWRHEPHDCY-DAUURJMHSA-N"
"CHEMBL270190";"ALVIMOPAN";"ADL 8-2698|ADL-8-2698|ALVIMOPAN|ALVIMOPAN ANHYDROUS|ALVIMOPAN DIHYDRATE|ANHYDROUS ALVIMOPAN|ENTEREG|LY-246736|LY-246736 DIHYDRATE|LY246736";"Small molecule";"4.0";"424.54";"48";"108";"3.05";"89.87";"4";"3";"0";"8";"N";"0.61";"3.71";"10.66";"0.82";"0.82";"2";"MOL";"0";"31";"6";"3";"0";"424.2362";"0.32";"ZWITTERION";"C25H32N2O4";"C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1";"UPNUIXSCZBYVBB-JVFUWBCBSA-N"
"CHEMBL1172";"DESLORATADINE";"AERIUS|ALLEX|AZOMYR|Clarinex|DASSELTA|DENOSIN|DESCARBOETHOXYLORATADINE|DESLORATADINE|DESLORATADINE ACTAVIS|DESLORATADINE TEVA|LORATADINE RELATED COMPOUND A|LORATADINE RELATED COMPOUND A RS|MIDETORIN|NEOCLARITYN|NSC-759824|OPULIS|SCH 34117|SCH-34117";"Small molecule";"4.0";"310.83";"149";"412";"4.02";"24.92";"2";"1";"0";"0";"N";"0.79";"None";"9.73";"3.97";"1.69";"2";"MOL";"0";"22";"2";"1";"0";"310.1237";"-0.25";"BASE";"C19H19ClN2";"Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1";"JAUOIFJMECXRGI-UHFFFAOYSA-N"
"CHEMBL1909324";"PINAVERIUM";"PINAVERIUM|PINAVERIUM CATION|PINAVERIUM ION";"Small molecule";"4.0";"511.52";"2";"2";"5.29";"36.92";"4";"0";"2";"10";"N";"0.32";"None";"None";"0.67";"0.67";"1";"MOL";"0";"32";"5";"0";"2";"510.2213";"0.72";"NEUTRAL";"C26H41BrNO4+";"COc1cc(Br)c(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)cc1OC";"DDHUTBKXLWCZCO-UHFFFAOYSA-N"
"CHEMBL14021";"PROPIONIC ACID";"ANTISCHIM B|E-280|E280|Ethanecarboxylic acid|FEMA NO. 2924|INS NO.280|INS-280|LUPROSIL|METACETONIC ACID|PROPANOIC ACID|PROPIONATE|PROPIONIC ACID";"Small molecule";"2.0";"74.08";"20";"78";"0.48";"37.30";"1";"1";"0";"1";"Y";"0.49";"4.75";"None";"0.48";"-2.12";"0";"MOL";"0";"5";"2";"1";"0";"74.0368";"0.28";"ACID";"C3H6O2";"CCC(=O)O";"XBDQKXXYIPTUBI-UHFFFAOYSA-N"
"CHEMBL1423";"PIMOZIDE";"MCN-JR-6238|NSC-170984|Orap|PIMOZIDE|R 623|R 6238|R-623|R-6238";"Small molecule";"4.0";"461.56";"196";"578";"5.86";"41.03";"3";"1";"1";"7";"N";"0.37";"12.90";"8.38";"5.83";"4.80";"4";"MOL";"0";"34";"4";"1";"1";"461.2279";"-1.03";"NEUTRAL";"C28H29F2N3O";"O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1";"YVUQSNJEYSNKRX-UHFFFAOYSA-N"
"CHEMBL488093";"PYRITINOL";"NSC-759229|PYRITHIOXIN|PYRITHIOXINE|PYRITHIOXINE HYDROCHLORIDE|PYRITINOL";"Small molecule";"3.0";"368.48";"7";"29";"2.57";"106.70";"8";"4";"0";"7";"N";"0.44";"9.14";"6.02";"0.43";"0.40";"2";"MOL";"0";"24";"6";"4";"0";"368.0864";"0.30";"NEUTRAL";"C16H20N2O4S2";"Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O";"SIXLXDIJGIWWFU-UHFFFAOYSA-N"
"CHEMBL135626";"ETHANE";"ETHANE|Venoterpine";"Small molecule";"2.0";"30.07";"3";"10";"1.03";"0.00";"0";"0";"0";"0";"Y";"0.37";"None";"None";"1.35";"1.35";"0";"MOL";"0";"2";"0";"0";"0";"30.0470";"0.03";"None";"C2H6";"CC";"OTMSDBZUPAUEDD-UHFFFAOYSA-N"
"CHEMBL497";"CLIOQUINOL";"4-STEARYLAMINO-PHENYL-TRIMETHYLAM. METILSULF.|CLIOQUINOL|Clioquinol|Domeform-HC|IODOCHLORHYDROXYQUIN|IODOCHLORHYDROXYQUINOLONE|NSC-3531|NSC-74938|ORALCER|Quin-O-Creme|Vioform";"Small molecule";"4.0";"305.50";"154";"469";"3.20";"33.12";"2";"1";"0";"0";"N";"0.76";"7.34";"3.28";"3.36";"3.03";"2";"MOL";"0";"13";"2";"1";"0";"304.9104";"-0.96";"NEUTRAL";"C9H5ClINO";"Oc1c(I)cc(Cl)c2cccnc12";"QCDFBFJGMNKBDO-UHFFFAOYSA-N"
"CHEMBL372764";"PERIFOSINE";"KRX-0401|NSC-639966|PERIFOSINE";"Small molecule";"3.0";"461.67";"351";"427";"6.99";"58.59";"4";"0";"1";"20";"N";"0.11";"1.90";"None";"3.15";"5.17";"0";"MOL";"0";"31";"5";"0";"1";"461.3634";"0.35";"ACID";"C25H52NO4P";"CCCCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](C)(C)CC1";"SZFPYBIJACMNJV-UHFFFAOYSA-N"
"CHEMBL307697";"SIVIFENE";"A-007|SIVIFENE";"Small molecule";"2.0";"394.34";"14";"31";"3.78";"151.13";"8";"3";"0";"6";"N";"0.33";"8.77";"3.94";"5.47";"5.45";"3";"MOL";"0";"29";"10";"3";"0";"394.0913";"-0.89";"NEUTRAL";"C19H14N4O6";"O=[N+]([O-])c1ccc(NN=C(c2ccc(O)cc2)c2ccc(O)cc2)c([N+](=O)[O-])c1";"YOQPCWIXYUNEET-UHFFFAOYSA-N"
"CHEMBL457299";"MACROGOL";"1,2-Ethanediol|Ethylene Glycol|MACROGOL|POLYETHYLENE OXIDE";"Small molecule";"4.0";"62.07";"115";"680";"-1.03";"40.46";"2";"2";"0";"1";"Y";"0.41";"None";"None";"-1.21";"-1.21";"0";"MOL";"0";"4";"2";"2";"0";"62.0368";"0.66";"NEUTRAL";"C2H6O2";"OCCO";"LYCAIKOWRPUZTN-UHFFFAOYSA-N"
"CHEMBL1200691";"MAGNESIUM ACETATE";"ACETIC ACID, MAGNESIUM SALT|MAGNESIUM ACETATE|MAGNESIUM ACETATE ANHYDROUS|MAGNESIUM ACETATE, MG(OAC)2|NSC-75798";"Small molecule";"4.0";"142.39";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"142.0117";"None";"None";"C4H6MgO4";"CC(=O)[O-].CC(=O)[O-].[Mg+2]";"UEGPKNKPLBYCNK-UHFFFAOYSA-L"
"CHEMBL1201110";"VALACYCLOVIR HYDROCHLORIDE";"256-U-87 HYDROCHLORIDE|256U87 HYDROCHLORIDE|BW-256|BW-256U87|NSC-759101|VALACICLOVIR (AS HYDROCHLORIDE)|VALACICLOVIR HYDROCHLORIDE|VALACYCLOVIR HCL|VALACYCLOVIR HYDROCHLORIDE|Valtrex";"Small molecule";"4.0";"360.80";"32";"67";"-0.80";"151.14";"9";"3";"0";"7";"N";"0.44";"11.99";"7.48";"-0.06";"-0.40";"2";"MOL";"0";"23";"10";"5";"0";"324.1546";"-0.28";"NEUTRAL";"C13H21ClN6O4";"CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21.Cl";"ZCDDBUOENGJMLV-QRPNPIFTSA-N"
"CHEMBL226345";"ADENINE";"ADENINE|NSC-14666";"Small molecule";"3.0";"135.13";"133";"166";"-0.11";"80.48";"4";"2";"0";"0";"N";"0.53";"6.23";"1.05";"-0.72";"-1.52";"0";"MOL";"0";"10";"5";"3";"0";"135.0545";"-0.71";"ACID";"C5H5N5";"Nc1[nH]cnc2ncnc1-2";"GFFGJBXGBJISGV-UHFFFAOYSA-N"
"CHEMBL870";"ALENDRONIC ACID";"ALENDRONATE|ALENDRONIC ACID|Alendronate|Alendronic Acid|BINOSTO|FOSAMAX|Fosamax";"Small molecule";"4.0";"249.10";"138";"667";"-1.27";"161.31";"4";"6";"1";"5";"N";"0.33";"0.69";"9.91";"-4.19";"-6.55";"0";"MOL";"0";"14";"8";"7";"1";"249.0167";"0.71";"ZWITTERION";"C4H13NO7P2";"NCCCC(O)(P(=O)(O)O)P(=O)(O)O";"OGSPWJRAVKPPFI-UHFFFAOYSA-N"
"CHEMBL2103870";"LUMACAFTOR";"LUMACAFTOR|Lumacaftor|VRT 826809|VRT-826809|VX 809|VX-809";"Small molecule";"4.0";"452.41";"8";"44";"4.75";"97.75";"5";"2";"0";"5";"N";"0.58";"4.17";"3.50";"5.77";"3.09";"3";"MOL";"0";"33";"7";"2";"0";"452.1184";"-0.99";"ACID";"C24H18F2N2O5";"Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)O)c1";"UFSKUSARDNFIRC-UHFFFAOYSA-N"
"CHEMBL2107333";"DIMETHYL FUMARATE";"AZL 0 211089|AZL O 211089|AZL-0211089|AZL-O-211089|BG 00012|BG 12|BG-00012|BG-12|BG00012|DIMETHYL FUMAR|DIMETHYL FUMARATE|FAG-201|FP-187|FP187|FUMARIC ACID DIMETHYL ESTER|LAS-41008|LAS41008|NSC-167432|NSC-25942|PANACLAR|TECFIDERA";"Small molecule";"4.0";"144.13";"22";"93";"-0.11";"52.60";"4";"0";"0";"2";"N";"0.40";"None";"None";"0.72";"0.72";"0";"MOL";"0";"10";"4";"0";"0";"144.0423";"0.49";"None";"C6H8O4";"COC(=O)/C=C/C(=O)OC";"LDCRTTXIJACKKU-ONEGZZNKSA-N"
"CHEMBL435298";"ESFLURBIPROFEN";"BTS 24332|BTS-24332|ESFLURBIPROFEN|FLURBIPROFEN, (S)-";"Small molecule";"3.0";"244.26";"12";"15";"3.68";"37.30";"1";"1";"0";"3";"N";"0.89";"4.42";"None";"3.94";"1.07";"2";"MOL";"0";"18";"2";"1";"0";"244.0900";"-0.43";"ACID";"C15H13FO2";"C[C@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1";"SYTBZMRGLBWNTM-JTQLQIEISA-N"
"CHEMBL430";"GEMIFLOXACIN";"FACTIV|GEMIFLOXACIN|Gemifloxacin";"Small molecule";"4.0";"389.39";"66";"748";"0.97";"123.04";"8";"2";"0";"5";"N";"0.73";"5.35";"9.23";"-0.91";"-0.91";"2";"MOL";"0";"28";"9";"3";"0";"389.1499";"-0.47";"ZWITTERION";"C18H20FN5O4";"CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN";"ZRCVYEYHRGVLOC-HYARGMPZSA-N"
"CHEMBL1201112";"NELARABINE";"506U|506U78|ATRIANCE|ATTRIANCE|Arranon|GW-506U78|MAY|NELARABINE|NELZARABINE|NSC-686673|NSC-755985|NSC-759876|Nelzarabine";"Small molecule";"4.0";"297.27";"15";"55";"-1.97";"148.77";"10";"4";"0";"3";"N";"0.51";"12.45";"4.47";"-1.57";"-1.57";"2";"MOL";"0";"21";"10";"5";"0";"297.1073";"0.87";"NEUTRAL";"C11H15N5O5";"COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O";"IXOXBSCIXZEQEQ-UHTZMRCNSA-N"
"CHEMBL1341";"METHOXYFLURANE";"ANALGIZER|ANECOTAN|DA-759|INHALAN|METHOXIFLURANE|METHOXY FLURANE|METHOXYFLURANE|Methoxyflurane|Metofane|NSC-110432|PENTHROX|Penthrane|Pentrane";"Small molecule";"4.0";"164.97";"25";"51";"2.03";"9.23";"1";"0";"0";"2";"Y";"0.57";"None";"None";"2.31";"2.31";"0";"MOL";"0";"8";"1";"0";"0";"163.9607";"0.13";"NEUTRAL";"C3H4Cl2F2O";"COC(F)(F)C(Cl)Cl";"RFKMCNOHBTXSMU-UHFFFAOYSA-N"
"CHEMBL2062263";"CYSTEAMINE BITARTRATE";"CYSTAGON|CYSTEAMINE BITARTRATE|MERCAMINE BITARTRATE|MERCAPTAMINE BITARTRATE|PROCYSBI|RP-103";"Small molecule";"4.0";"227.24";"1";"1";"-0.13";"26.02";"2";"2";"0";"1";"Y";"0.42";"9.42";"10.40";"-0.42";"-2.20";"0";"MOL";"0";"4";"1";"2";"0";"77.0299";"0.18";"BASE";"C6H13NO6S";"NCCS.O=C(O)C(O)C(O)C(=O)O";"NSKJTUFFDRENDM-UHFFFAOYSA-N"
"CHEMBL454";"BUTALBITAL";"ALISOBUMAL|ALLYLBARBITURIC ACID|BUTALBITAL|BUTALBITAL CIII|ITOBARBITAL|Sandoptal|TETRALLOBARBITAL";"Small molecule";"4.0";"224.26";"9";"40";"0.96";"75.27";"3";"2";"0";"4";"N";"0.55";"7.48";"None";"1.59";"1.33";"0";"MOL";"0";"16";"5";"2";"0";"224.1161";"0.53";"NEUTRAL";"C11H16N2O3";"C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O";"UZVHFVZFNXBMQJ-UHFFFAOYSA-N"
"CHEMBL1200728";"GUANIDINE HYDROCHLORIDE";"GUANIDINE HYDROCHLORIDE|Guanidine hydrochloride";"Small molecule";"4.0";"95.53";"7";"35";"-1.16";"75.89";"1";"3";"0";"0";"N";"0.24";"None";"12.55";"-1.24";"-3.65";"0";"MOL";"0";"4";"3";"5";"0";"59.0483";"0.32";"BASE";"CH6ClN3";"Cl.N=C(N)N";"PJJJBBJSCAKJQF-UHFFFAOYSA-N"
"CHEMBL1200814";"ACETAZOLAMIDE SODIUM";"ACETAZOLAMIDE SODIUM|ACETAZOLAMIDE SODIUM SALT|Acetazolamide Sodium|Diamox|SODIUM ACETAZOLAMIDE|VETAMOX";"Small molecule";"4.0";"244.23";"";"";"-0.86";"115.04";"6";"2";"0";"2";"N";"0.63";"6.55";"None";"-1.04";"-2.08";"1";"MOL";"0";"13";"7";"3";"0";"221.9881";"-2.49";"NEUTRAL";"C4H5N4NaO3S2";"CC(=O)Nc1nnc(S([NH-])(=O)=O)s1.[Na+]";"MRSXAJAOWWFZJJ-UHFFFAOYSA-M"
"CHEMBL425";"OLSALAZINE";"C. I. MORDANT YELLOW 5|Dipentum|OLSALAZINE|Olsalazine";"Small molecule";"4.0";"302.24";"18";"100";"2.91";"139.78";"6";"4";"0";"4";"N";"0.64";"2.93";"None";"4.39";"-2.49";"2";"MOL";"0";"22";"8";"4";"0";"302.0539";"-0.10";"ACID";"C14H10N2O6";"O=C(O)c1cc(/N=N/c2ccc(O)c(C(=O)O)c2)ccc1O";"QQBDLJCYGRGAKP-FOCLMDBBSA-N"
"CHEMBL2010412";"ACRIFLAVINE";"";"Small molecule";"4.0";"433.54";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"433.2135";"None";"None";"C27H25N6+";"C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.Nc1ccc2cc3ccc(N)cc3nc2c1";"BCBIBQWDFMQRSJ-UHFFFAOYSA-O"
"CHEMBL1315867";"TERBUTALINE SULFATE";"BRICANYL|BRICANYL SA|Brethaire|Brethine|KWD 2019|KWD-2019|MONOVENT|MONOVENT SA|NSC-757336|TERBASMIN|TERBUTALINE SULFATE|TERBUTALINE SULPHATE";"Small molecule";"4.0";"548.66";"9";"24";"1.52";"72.72";"4";"4";"0";"3";"N";"0.63";"8.86";"9.76";"0.44";"-0.73";"1";"MOL";"0";"16";"4";"4";"0";"225.1365";"0.52";"BASE";"C24H40N2O10S";"CC(C)(C)NCC(O)c1cc(O)cc(O)c1.CC(C)(C)NCC(O)c1cc(O)cc(O)c1.O=S(=O)(O)O";"KFVSLSTULZVNPG-UHFFFAOYSA-N"
"CHEMBL1200530";"CEFOXITIN SODIUM";"CEFOXITIN|CEFOXITIN SODIUM|CEFOXITIN SODIUM SALT|Mefoxin";"Small molecule";"4.0";"449.44";"38";"51";"0.10";"148.26";"8";"3";"0";"7";"N";"0.41";"3.39";"None";"0.29";"-3.12";"1";"MOL";"0";"28";"10";"4";"0";"427.0508";"-0.15";"ACID";"C16H16N3NaO7S2";"CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@@H]21.[Na+]";"GNWUOVJNSFPWDD-XMZRARIVSA-M"
"CHEMBL1200735";"MOXIFLOXACIN HYDROCHLORIDE";"AL-15469A|Avelox|BAY 12-8039|BAY-12-8039|MINIMS|MOXEZA|MOXIFLOXACIN (AS HYDROCHLORIDE)|MOXIFLOXACIN HCL|MOXIFLOXACIN HYDROCHLORIDE|MOXIVIG|NSC-758875|Vigamox";"Small molecule";"4.0";"437.90";"26";"88";"2.37";"83.80";"6";"2";"0";"4";"N";"0.82";"5.49";"9.42";"-0.50";"-0.50";"2";"MOL";"0";"29";"7";"2";"0";"401.1751";"0.08";"ZWITTERION";"C21H25ClFN3O4";"COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.Cl";"IDIIJJHBXUESQI-DFIJPDEKSA-N"
"CHEMBL124660";"TANDUTINIB";"CT 53518|CT-53518|CT53518|MLN-0518|MLN-518|NSC-759851|TANDUTINIB|Tandutinib";"Small molecule";"2.0";"562.72";"503";"2235";"5.03";"92.29";"8";"1";"2";"10";"N";"0.34";"None";"9.03";"4.34";"2.71";"3";"MOL";"0";"41";"10";"1";"2";"562.3268";"-1.53";"BASE";"C31H42N6O4";"COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1";"UXXQOJXBIDBUAC-UHFFFAOYSA-N"
"CHEMBL1201061";"LEVALBUTEROL HYDROCHLORIDE";"ALBUTEROL (R)-FORM HYDROCHLORIDE|ALBUTEROL HYDROCHLORIDE, R-|LEVALBUTEROL HCL|LEVALBUTEROL HYDROCHLORIDE|LEVOSALBUTAMOL HYDROCHLORIDE|NSC-759255|Xopenex";"Small molecule";"4.0";"275.78";"4";"8";"1.31";"72.72";"4";"4";"0";"4";"N";"0.64";"10.12";"9.40";"0.34";"-1.32";"1";"MOL";"0";"17";"4";"4";"0";"239.1521";"0.56";"BASE";"C13H22ClNO3";"CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1.Cl";"OWNWYCOLFIFTLK-YDALLXLXSA-N"
"CHEMBL1219";"RABEPRAZOLE";"Aciphex|E-3810 (PPI)|E3810|ERALOC|LY-307640|LY307640|PARIPRAZOLE|RABEPRAZOLE|Rabeprazole";"Small molecule";"4.0";"359.45";"149";"675";"2.99";"83.09";"5";"1";"0";"8";"N";"0.49";"9.35";"4.24";"2.09";"2.09";"3";"MOL";"0";"25";"6";"1";"0";"359.1304";"-0.57";"NEUTRAL";"C18H21N3O3S";"COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C";"YREYEVIYCVEVJK-UHFFFAOYSA-N"
"CHEMBL130";"CHLORAMPHENICOL";"9-HYDROXY-9-PHENYLXANTHENE|9-PHENYL-9H-XANTHEN-9-OL|AMPHICOL|BROCHLOR|BROLENE ANTIBIOTIC|CHLORAMPHENICOL|CHLOROFAIR|CHLOROPTIC|CHLOROPTIC S.O.P.|Chloramex|Chloramphenicol|Chlorbiotic|Chloromycetin|ECONOCHLOR|GOLDEN EYE ANTIBIOTIC|KEMICETINE|KLORAFECT|Kernispray|MYCHEL|Mychel-S|NSC-16331|NSC-3069|OPHTHOCHLOR|OPTOMYCIN|SNO PHENICOL|TUBILUX INFECTED EYES|Tevcocin|XANTHEN-9-OL, 9-PHENYL-";"Small molecule";"4.0";"323.13";"431";"6055";"0.91";"112.70";"5";"3";"0";"6";"N";"0.41";"8.69";"None";"0.88";"0.86";"1";"MOL";"0";"20";"7";"3";"0";"322.0123";"-0.11";"NEUTRAL";"C11H12Cl2N2O5";"O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl";"WIIZWVCIJKGZOK-RKDXNWHRSA-N"
"CHEMBL681";"ETOMIDATE";"Amidate|ETOMIDATE|HYPNOMIDATE|NSC-759160";"Small molecule";"4.0";"244.29";"36";"149";"2.67";"44.12";"4";"0";"0";"4";"N";"0.78";"None";"4.25";"2.50";"2.50";"2";"MOL";"0";"18";"4";"0";"0";"244.1212";"-0.96";"NEUTRAL";"C14H16N2O2";"CCOC(=O)c1cncn1[C@H](C)c1ccccc1";"NPUKDXXFDDZOKR-LLVKDONJSA-N"
"CHEMBL1200805";"DILTIAZEM MALATE";"DILTIAZEM MALATE|MK-793|Tiamate";"Small molecule";"4.0";"548.61";"";"";"3.37";"59.08";"6";"0";"0";"6";"N";"0.68";"12.86";"8.18";"2.73";"1.89";"2";"MOL";"0";"29";"6";"0";"0";"414.1613";"-0.13";"NEUTRAL";"C26H32N2O9S";"COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1.O=C(O)CC(O)C(=O)O";"IUSFTUWHKCSCDY-BHDTVMLSSA-N"
"CHEMBL268164";"CYCLOBARBITAL";"CYCLOBARBITAL|CYCLOBARBITONE|HEXEMAL|Phanodorn";"Small molecule";"4.0";"236.27";"9";"15";"1.25";"75.27";"3";"2";"0";"2";"N";"0.56";"7.14";"None";"1.47";"1.03";"0";"MOL";"0";"17";"5";"2";"0";"236.1161";"0.47";"NEUTRAL";"C12H16N2O3";"CCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O";"WTYGAUXICFETTC-UHFFFAOYSA-N"
"CHEMBL2387541";"TETRAHYDROCANNABIVARIN";".DELTA.9-TETRAHYDROCANNABIVARIN|GWP-42004|GWP42004|O-4394|TETRAHYDROCANNABIVARIN|THC-V|THCV";"Small molecule";"2.0";"286.42";"27";"69";"4.96";"29.46";"2";"1";"0";"2";"N";"0.78";"9.34";"None";"5.06";"5.05";"1";"MOL";"0";"21";"2";"1";"0";"286.1933";"2.36";"NEUTRAL";"C19H26O2";"CCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21";"ZROLHBHDLIHEMS-HUUCEWRRSA-N"
"CHEMBL3989856";"SODIUM SULFATE";"GLAUBER'S SALT|GLAUBERS SALT (DECAHYDRATE FROM)|Glaubers Salt|GoLYTELY|MANG XIAO|MANGXIAO|NATRII SULFAS|NATRUM SULPHURICUM|SODIUM SULFATE|SODIUM SULFATE ANHYDROUS|SODIUM SULFATE HYDRATE|SODIUM SULFATE, DRIED";"Small molecule";"4.0";"322.19";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"141.9313";"None";"None";"H20Na2O14S";"O.O.O.O.O.O.O.O.O.O.O=S(=O)([O-])[O-].[Na+].[Na+]";"RSIJVJUOQBWMIM-UHFFFAOYSA-L"
"CHEMBL1364";"PYRIDOXINE";"ADERMINE|HEXABIONE|Hexa-Betalin|M.V.I.-12|NSC-759148|PYRIDOXINE|PYRIDOXINE (VIT B6)|PYRIDOXOL|VITAMIN B-6|VITAMIN V6|Vitamin B6";"Small molecule";"4.0";"169.18";"21";"71";"0.08";"73.58";"4";"3";"0";"2";"N";"0.59";"9.40";"5.58";"-0.95";"-0.96";"1";"MOL";"0";"12";"4";"3";"0";"169.0739";"0.64";"NEUTRAL";"C8H11NO3";"Cc1ncc(CO)c(CO)c1O";"LXNHXLLTXMVWPM-UHFFFAOYSA-N"
"CHEMBL170988";"PHENFORMIN";"PHENFORMIN";"Small molecule";"4.0";"205.26";"44";"142";"0.24";"97.78";"2";"5";"0";"3";"N";"0.36";"None";"11.97";"0.83";"-3.73";"1";"MOL";"0";"15";"5";"6";"1";"205.1327";"-0.14";"BASE";"C10H15N5";"N=C(N)NC(=N)NCCc1ccccc1";"ICFJFFQQTFMIBG-UHFFFAOYSA-N"
"CHEMBL572878";"TOZASERTIB";"MK-045|MK-0457|TOZASERTIB|Tozasertib|VX-68|VX-680";"Small molecule";"2.0";"464.60";"1132";"2721";"3.50";"102.07";"8";"3";"0";"7";"N";"0.46";"12.79";"7.28";"4.62";"4.37";"3";"MOL";"0";"33";"9";"3";"0";"464.2107";"-2.01";"NEUTRAL";"C23H28N8OS";"Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1";"GCIKSSRWRFVXBI-UHFFFAOYSA-N"
"CHEMBL459";"METHYLDOPA";"(-)-.ALPHA.-METHYLDOPA|(S)-(-)-.ALPHA.-METHYLDOPA|.ALPHA.-METHYL-L-DOPA|ALPHA-METHYLDOPA|ANHYDROUS METHYLDOPA|Aldomet|BAYER-1440L|DOPAMET|J9.247I|L-.ALPHA.-METHYLDOPA|LEDERDOPA|MEDOMET|METALPHA 250|METALPHA 500|METHYLDOPA|METHYLDOPA (LEVOROTATORY)|METHYLDOPA ANHYDROUS|METHYLDOPA HYDRATE|METHYLDOPA SESQUIHYDRATE|METHYLDOPA, ANHYDROUS|MK-351|NSC-169916|NSC-760080";"Small molecule";"4.0";"211.22";"198";"2457";"0.44";"103.78";"4";"4";"0";"3";"N";"0.54";"1.73";"9.85";"-1.36";"-1.37";"1";"MOL";"0";"15";"5";"5";"0";"211.0845";"1.09";"ZWITTERION";"C10H13NO4";"C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O";"CJCSPKMFHVPWAR-JTQLQIEISA-N"
"CHEMBL452";"CLONAZEPAM";"CLONAZEPAM|CLONAZEPAM CIV|KLONOPIN RAPIDLY DISINTEGRATING|Klonopin|NSC-179913|RAVOTRIL|RIVATRIL|RIVOTRIL|RO 5-4023|RO-5-4023|RO-54023";"Small molecule";"4.0";"315.72";"131";"935";"3.04";"84.60";"4";"1";"0";"2";"N";"0.68";"11.65";"1.89";"3.15";"3.15";"2";"MOL";"0";"22";"6";"1";"0";"315.0411";"-0.87";"NEUTRAL";"C15H10ClN3O3";"O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1";"DGBIGWXXNGSACT-UHFFFAOYSA-N"
"CHEMBL64391";"ITRACONAZOLE";"CANDISTAT|CANDITRAL|CLADOSAL 100|FUNGITRAXX|ITRAC|ITRACONAZOLE|ITRALEK|ITRAZOLE|ITRIZOLE|NSC-759239|ONMEL|ORUNGAL|R 51,211|R-51211|SEMPERA|SPHERAZOLE CR|SPHERAZOLE IR|SPORAMELT|SPORANOX I.V.|SPORANOX-PULSE|SPORONOX|Sporanos|Sporanox|TOLSURA|TRACONAL|TRIASPORIN";"Small molecule";"4.0";"705.65";"317";"3414";"5.58";"104.70";"12";"0";"3";"11";"N";"0.17";"None";"3.91";"7.31";"7.31";"5";"MOL";"0";"49";"12";"0";"3";"704.2393";"-0.54";"NEUTRAL";"C35H38Cl2N8O4";"CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O";"VHVPQPYKVGDNFY-UHFFFAOYSA-N"
"CHEMBL1334078";"SODIUM HYPOCHLORITE";"ACTICHLOR|ANTIFORMIN, DENTAL|CHLORASOL|CLOROX|DAKIN'S SOLUTION|DENTAL ANTIFORMIN|HOUSEHOLD BLEACH|HYPOCHLOROUS ACID, SODIUM SALT|MILTON IN EMULS WAX|MILTON IN LIQ PARAF|MILTON NO.2|NATRUM HYPOCHLOROSUM|SODIUM HYPOCHLORITE|SODIUM HYPOCHLORITE [SOLUTION, DILUTED]";"Small molecule";"4.0";"74.44";"14";"86";"0.13";"20.23";"1";"1";"0";"0";"Y";"0.42";"7.93";"None";"0.32";"0.21";"0";"MOL";"0";"2";"1";"1";"0";"51.9716";"-0.04";"NEUTRAL";"ClNaO";"[Na+].[O-]Cl";"SUKJFIGYRHOWBL-UHFFFAOYSA-N"
"CHEMBL2106439";"PIPOTIAZINE PALMITATE";"19552 RP|IL-19552|PIPORTIL|PIPORTIL DEPOT|PIPOTHIAZINE|PIPOTIAZINE|PIPOTIAZINE PALMITATE|PIPOTIAZINE PALMITIC ESTER|RP 19552|RP-19552";"Small molecule";"4.0";"714.09";"3";"10";"10.06";"70.16";"7";"0";"2";"23";"N";"0.08";"None";"8.86";"10.05";"8.58";"2";"MOL";"0";"49";"7";"0";"2";"713.4260";"-0.92";"BASE";"C40H63N3O4S2";"CCCCCCCCCCCCCCCC(=O)OCCC1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1";"KTOYYUONFQWSMW-UHFFFAOYSA-N"
"CHEMBL1201323";"BETAZOLE";"BETAZOLE|Betazole";"Small molecule";"4.0";"111.15";"9";"11";"-0.09";"54.70";"2";"2";"0";"2";"Y";"0.56";"None";"9.56";"-0.28";"-2.38";"1";"MOL";"0";"8";"3";"3";"0";"111.0796";"-1.42";"BASE";"C5H9N3";"NCCc1cc[nH]n1";"JXDFEQONERDKSS-UHFFFAOYSA-N"
"CHEMBL1442422";"DIBENZEPIN";"DIBENZEPIN";"Small molecule";"4.0";"295.39";"17";"19";"2.98";"26.79";"3";"0";"0";"3";"Y";"0.87";"None";"8.23";"2.64";"1.75";"2";"MOL";"0";"22";"4";"0";"0";"295.1685";"-0.89";"NEUTRAL";"C18H21N3O";"CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21";"QPGGEKPRGVJKQB-UHFFFAOYSA-N"
"CHEMBL13280";"FLUNITRAZEPAM";"FLUNITRAZEPAM|N05CD03|RO 5-4200|RO-5-4200|RO-54200|Rohypnol";"Small molecule";"4.0";"313.29";"28";"94";"2.55";"75.81";"4";"0";"0";"2";"N";"0.63";"None";"1.72";"2.55";"2.55";"2";"MOL";"0";"23";"6";"0";"0";"313.0863";"-0.97";"NEUTRAL";"C16H12FN3O3";"CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21";"PPTYJKAXVCCBDU-UHFFFAOYSA-N"
"CHEMBL223228";"EFAVIRENZ";"(-)-EFAVIRENZ|DMP-266|EFAVIRENZ|EFAVIRENZ TEVA|EFAVIRENZUM|Efavirenz|L-743726|NSC-742403|STOCRIN|SUSTIVA 600|Sustiva|VIRADAY";"Small molecule";"4.0";"315.68";"85";"2831";"4.07";"38.33";"2";"1";"0";"0";"N";"0.73";"12.52";"None";"4.46";"4.46";"1";"MOL";"0";"21";"3";"1";"0";"315.0274";"0.07";"NEUTRAL";"C14H9ClF3NO2";"O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1";"XPOQHMRABVBWPR-ZDUSSCGKSA-N"
"CHEMBL1233058";"GALACTOSE";"GALACTOSE";"Small molecule";"3.0";"180.16";"8";"27";"-3.22";"110.38";"6";"5";"0";"1";"N";"0.29";"11.30";"None";"-2.93";"-2.93";"0";"MOL";"0";"12";"6";"5";"0";"180.0634";"2.63";"NEUTRAL";"C6H12O6";"OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O";"WQZGKKKJIJFFOK-PHYPRBDBSA-N"
"CHEMBL810";"TEMOZOLOMIDE";"CCRG-81045|M&B 39831|M&B-39831|M-39831|METHAZOLASTONE|MK-7365|NSC-362856|SCH 52365|SCH-52365|TEMODAL|TEMOMEDAC|TEMOZOLOMIDE|Temodar";"Small molecule";"4.0";"194.15";"148";"607";"-2.08";"108.17";"7";"1";"0";"1";"N";"0.56";"10.46";"None";"-0.28";"-0.28";"2";"MOL";"0";"14";"8";"2";"0";"194.0552";"-1.63";"NEUTRAL";"C6H6N6O2";"Cn1nnc2c(C(N)=O)ncn2c1=O";"BPEGJWRSRHCHSN-UHFFFAOYSA-N"
"CHEMBL84158";"TIAPRIDE";"NSC-758225|TIAPRIDE";"Small molecule";"3.0";"328.43";"122";"592";"1.17";"75.71";"5";"1";"0";"8";"N";"0.78";"13.23";"7.64";"0.46";"0.02";"1";"MOL";"0";"22";"6";"1";"0";"328.1457";"-1.85";"NEUTRAL";"C15H24N2O4S";"CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC";"JTVPZMFULRWINT-UHFFFAOYSA-N"
"CHEMBL1516474";"TEGASEROD MALEATE";"HTF 919|HTF-919|NSC-760425|TEGASEROD MALEATE|ZELMAC|Zelnorm";"Small molecule";"4.0";"417.47";"64";"1143";"2.81";"85.29";"3";"4";"0";"7";"N";"0.27";"None";"8.50";"2.95";"1.84";"2";"MOL";"0";"22";"6";"4";"0";"301.1903";"-0.54";"BASE";"C20H27N5O5";"CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12.O=C(O)/C=C\C(=O)O";"CPDDZSSEAVLMRY-FEQFWAPWSA-N"
"CHEMBL296913";"PARECOXIB SODIUM";"DYNASTAT|PARECOXIB SODIUM|PARECOXIB SODIUM SALT|SC-69124A";"Small molecule";"4.0";"392.41";"18";"38";"3.53";"89.27";"5";"1";"0";"5";"N";"0.74";"4.24";"0.42";"3.51";"2.57";"3";"MOL";"0";"26";"6";"1";"0";"370.0987";"-1.18";"ACID";"C19H17N2NaO4S";"CCC(=O)[N-]S(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1.[Na+]";"HQPVVKXJNZEAFW-UHFFFAOYSA-M"
"CHEMBL1479848";"ACETOMENAPHTHONE";"ACETOMENAPHTHONE|ACETOMENAPHTONE|MENADIOL DIACETATE|NSC-403062|VITAMIN K4";"Small molecule";"4.0";"258.27";"10";"17";"3.00";"52.60";"4";"0";"0";"2";"N";"0.61";"None";"None";"2.69";"2.69";"2";"MOL";"0";"19";"4";"0";"0";"258.0892";"0.30";"NEUTRAL";"C15H14O4";"CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12";"RYWSYCQQUDFMAU-UHFFFAOYSA-N"
"CHEMBL3833332";"ALUMINUM SULFATE";"ALUMINII SULFAS|ALUMINII SULFAS, HYDRATE|ALUMINIUM SULFATE|ALUMINIUM SULFATE (2:3) HYDRATE|ALUMINIUM SULFATE HYDRATE|ALUMINIUM SULFATE, HYDRATE|ALUMINIUM SULPHATE|ALUMINUM SULFATE|ALUMINUM SULFATE (2:3) HYDRATE|ALUMINUM SULFATE HYDRATE|ALUMINUM SULPHATE|ALUMINUM SULPHATE (2:3) HYDRATE|ALUMINUM SULPHATE HYDRATE|ALUMINUM TRISULFATE HYDRATE|DIALUMINUM TRISULFATE HYDRATE|STINGOSE";"Small molecule";"4.0";"360.17";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"341.8183";"None";"None";"H2Al2O13S3";"O.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[Al+3]";"BUACSMWVFUNQET-UHFFFAOYSA-H"
"CHEMBL1103";"FURAZOLIDONE";"FURAZOLIDONE|Furall|Furazolidone|Furoxone|NIFURAZOLIDONE|NSC-6469";"Small molecule";"4.0";"225.16";"145";"369";"0.97";"98.18";"6";"0";"0";"3";"N";"0.43";"None";"None";"0.87";"0.87";"1";"MOL";"0";"16";"8";"0";"0";"225.0386";"-1.64";"NEUTRAL";"C8H7N3O5";"O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1";"PLHJDBGFXBMTGZ-WEVVVXLNSA-N"
"CHEMBL14249";"ADENOSINE TRIPHOSPHATE";"ADENOSINE 5'-TRIPHOSPHORIC ACID|ADENOSINE TRIPHOSPHATE";"Small molecule";"2.0";"507.18";"107";"316";"-1.63";"279.13";"14";"7";"3";"8";"N";"0.20";"0.90";"4.92";"-5.36";"-10.47";"2";"MOL";"0";"31";"18";"8";"3";"506.9957";"1.34";"ACID";"C10H16N5O13P3";"Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O";"ZKHQWZAMYRWXGA-KQYNXXCUSA-N"
"CHEMBL541";"BENZOIC ACID";"ACIDUM BENZOICUM|BENZOIC ACID|BENZOIC ACID (E 210)|BENZOICUM ACIDUM|Benzoate|Benzoic Acid|DRACYLIC ACID|E-210|E210|FEMA NO. 2131|INS NO.210|INS-210|MENNO-FLORADES|NSC-149|VEVOVITALL|WHITFIELD'S";"Small molecule";"4.0";"122.12";"163";"763";"1.38";"37.30";"1";"1";"0";"1";"Y";"0.61";"4.08";"None";"1.63";"-1.48";"1";"MOL";"0";"9";"2";"1";"0";"122.0368";"-0.15";"ACID";"C7H6O2";"O=C(O)c1ccccc1";"WPYMKLBDIGXBTP-UHFFFAOYSA-N"
"CHEMBL365795";"TIAPROFENIC ACID";"RU 15060|RU-15060|SURGAM|SURGAM 200|SURGAM 300|SURGAM SA|TIAPROFEN|TIAPROFENATE|TIAPROFENIC ACID|Tiaprofenic acid";"Small molecule";"4.0";"260.31";"20";"51";"3.17";"54.37";"3";"1";"0";"4";"N";"0.86";"4.03";"None";"3.66";"0.52";"2";"MOL";"0";"18";"3";"1";"0";"260.0507";"-0.37";"ACID";"C14H12O3S";"CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1";"GUHPRPJDBZHYCJ-UHFFFAOYSA-N"
"CHEMBL1589";"ACETOHEXAMIDE";"33006|ACETOHEXAMIDE|DIMELOR|Dymelor|NSC-759128";"Small molecule";"4.0";"324.40";"35";"81";"2.21";"92.34";"4";"2";"0";"4";"N";"0.83";"4.31";"None";"1.81";"0.87";"1";"MOL";"0";"22";"6";"2";"0";"324.1144";"-1.04";"ACID";"C15H20N2O4S";"CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1";"VGZSUPCWNCWDAN-UHFFFAOYSA-N"
"CHEMBL1200977";"MILRINONE LACTATE";"MILRINONE LACTATE|Milrinone lactate|PRIMACOR";"Small molecule";"4.0";"301.30";"";"";"1.62";"69.54";"3";"1";"0";"1";"N";"0.78";"7.54";"4.82";"0.33";"0.12";"2";"MOL";"0";"16";"4";"1";"0";"211.0746";"-1.17";"NEUTRAL";"C15H15N3O4";"CC(O)C(=O)O.Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1";"VWUPWEAFIOQCGF-UHFFFAOYSA-N"
"CHEMBL2106615";"BAZEDOXIFENE ACETATE";"BAZEDOXIFEN ACETATE|BAZEDOXIFENE ACETATE|CONBRIZA|DUAVIVE|WAY-140424";"Small molecule";"4.0";"530.67";"5";"42";"6.33";"57.86";"5";"2";"1";"7";"N";"0.33";"9.62";"9.08";"6.00";"4.72";"4";"MOL";"0";"35";"5";"2";"1";"470.2569";"-0.65";"BASE";"C32H38N2O5";"CC(=O)O.Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12";"OMZAMQFQZMUNTP-UHFFFAOYSA-N"
"CHEMBL3544919";"CIRAPARANTAG";"CIRAPARANTAG|PER-977|PER977";"Small molecule";"2.0";"512.71";"1";"2";"-3.20";"240.52";"8";"10";"2";"18";"N";"0.05";"None";"12.50";"-4.33";"-11.31";"0";"MOL";"0";"36";"14";"14";"3";"512.4023";"-0.16";"BASE";"C22H48N12O2";"N=C(N)NCCC[C@H](N)C(=O)NCCCN1CCN(CCCNC(=O)[C@@H](N)CCCNC(=N)N)CC1";"HRDUUSCYRPOMSO-ROUUACIJSA-N"
"CHEMBL2036958";"SCH-900271";"SCH 900271|SCH-900271";"Small molecule";"2.0";"276.29";"19";"42";"1.29";"95.93";"4";"2";"0";"4";"N";"0.88";"7.51";"None";"1.52";"1.27";"2";"MOL";"0";"20";"6";"2";"0";"276.1110";"0.59";"NEUTRAL";"C14H16N2O4";"CC1(CCCc2cc(=O)oc3[nH]c(=O)[nH]c(=O)c23)CC1";"ARJKMWXLIHZLQZ-UHFFFAOYSA-N"
"CHEMBL1229093";"MITOQUINONE CATION";"MITOQUINONE|MITOQUINONE CATION|MITOQUINONE ION";"Small molecule";"2.0";"583.73";"1";"1";"7.46";"52.60";"4";"0";"2";"16";"N";"0.10";"None";"None";"8.71";"8.71";"3";"MOL";"0";"42";"4";"0";"2";"583.2972";"0.71";"None";"C37H44O4P+";"COC1=C(OC)C(=O)C(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=C(C)C1=O";"OIIMUKXVVLRCAF-UHFFFAOYSA-N"
"CHEMBL4650326";"TEREVALEFIM";"ANG-3777|BB3|REFANALIN|SNV-003|TEREVALEFIM";"Small molecule";"3.0";"176.24";"";"";"2.64";"28.68";"2";"1";"0";"2";"Y";"0.75";"None";"2.74";"2.76";"2.76";"2";"MOL";"0";"12";"2";"1";"0";"176.0408";"-2.40";"NEUTRAL";"C9H8N2S";"C(=C/c1cccs1)\c1cc[nH]n1";"FOHWAQGURRYJFK-ONEGZZNKSA-N"
"CHEMBL3912251";"ONO-8539";"ONO-8539";"Small molecule";"2.0";"500.64";"1";"1";"5.07";"96.80";"6";"1";"2";"9";"N";"0.44";"4.07";"None";"6.02";"2.90";"3";"MOL";"0";"34";"7";"1";"2";"500.1440";"-1.10";"ACID";"C25H28N2O5S2";"Cc1cc(C(=O)O)ccc1COc1cc2c(cc1N(CC(C)C)S(=O)(=O)c1nccs1)CCC2";"ALLLQQUASFFEKP-UHFFFAOYSA-N"
"CHEMBL2104406";"BIRICODAR DICITRATE";"BIRICODAR DICITRATE|INCEL|VX-710|VX-710-3|VX-71O-3";"Small molecule";"2.0";"987.96";"";"";"5.02";"117.15";"9";"0";"2";"15";"N";"0.13";"None";"5.86";"4.77";"4.76";"3";"MOL";"0";"44";"10";"0";"2";"603.2945";"-0.02";"NEUTRAL";"C46H57N3O21";"COc1cc(C(=O)C(=O)N2CCCC[C@H]2C(=O)OC(CCCc2cccnc2)CCCc2cccnc2)cc(OC)c1OC.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O";"VDMKJSJJXQDICL-ZXVJYWQYSA-N"
"CHEMBL4298169";"TROPIFEXOR";"LJN-452|LJN452|NVP-LJN452-NXA|TROPIFEXOR";"Small molecule";"2.0";"603.59";"5";"13";"7.28";"97.92";"8";"1";"2";"8";"N";"0.21";"3.58";"0.77";"7.37";"4.02";"4";"MOL";"0";"42";"8";"1";"2";"603.1451";"-0.91";"ACID";"C29H25F4N3O5S";"O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3C[C@@H](OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)sc2c1";"VYLOOGHLKSNNEK-PIIMJCKOSA-N"
"CHEMBL3989917";"FOSNETUPITANT";"07-PNET|FOSNETUPITANT";"Small molecule";"4.0";"688.61";"";"";"5.74";"106.03";"6";"1";"2";"8";"N";"0.18";"0.89";"5.48";"0.80";"2.94";"3";"MOL";"0";"47";"9";"1";"2";"688.2249";"-0.73";"ACID";"C31H35F6N4O5P";"Cc1ccccc1-c1cc(N2CC[N+](C)(COP(=O)([O-])O)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1";"HZIYEEMJNBKMJH-UHFFFAOYSA-N"
"CHEMBL185073";"PANCURONIUM";"PANCURONIUM|Pancuronium|Pavulon";"Small molecule";"4.0";"572.88";"16";"47";"6.11";"52.60";"4";"0";"2";"4";"N";"0.30";"None";"None";"-3.27";"-3.27";"0";"MOL";"0";"41";"6";"0";"2";"572.4542";"1.46";"NEUTRAL";"C35H60N2O4+2";"CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1";"GVEAYVLWDAFXET-XGHATYIMSA-N"
"CHEMBL1200721";"ESTRAMUSTINE PHOSPHATE SODIUM";"ESTRAMUSTINE 17-(DIHYDROGENPHOSPHATE) DISODIUM SALT ANHYDROUS|ESTRAMUSTINE 17-(DIHYDROGENPHOSPHATE) DISODIUM SALT MONOHYDRATE|ESTRAMUSTINE PHOSPHATE SODIUM|ESTRAMUSTINE PHOSPHATE SODIUM HYDRATE|ESTRAMUSTINE PHOSPHATE SODIUM MONOHYDRATE|ESTRAMUSTINE SODIUM PHOSPHATE|Emcyt|RO 21-8837/001|RO-218837-001";"Small molecule";"4.0";"564.35";"3";"8";"5.30";"96.30";"4";"2";"2";"7";"N";"0.37";"1.86";"None";"4.98";"1.97";"1";"MOL";"0";"33";"7";"2";"2";"519.1344";"1.07";"ACID";"C23H30Cl2NNa2O6P";"C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)([O-])[O-].[Na+].[Na+]";"IIUMCNJTGSMNRO-VVSKJQCTSA-L"
"CHEMBL350719";"ESMETHADONE";"(S)-Methadone|D-METHADONE|DEXTROMETHADONE|ESMETHADONE|REL-1017|S-METHADONE";"Small molecule";"3.0";"309.45";"7";"16";"4.29";"20.31";"2";"0";"0";"7";"N";"0.76";"None";"9.12";"5.01";"3.29";"2";"MOL";"0";"23";"2";"0";"0";"309.2093";"-0.20";"BASE";"C21H27NO";"CCC(=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1";"USSIQXCVUWKGNF-KRWDZBQOSA-N"
"CHEMBL3545060";"ERYTHROMYCIN GLUCEPTATE";"ERYTHROMYCIN GLUCEPTATE|ERYTHROMYCIN GLUCOHEPTONATE|ILOTYCIN GLUCEPTATE|Ilotycin";"Small molecule";"4.0";"960.12";"";"";"1.79";"193.91";"14";"5";"2";"7";"N";"0.24";"12.45";"8.38";"2.60";"1.57";"0";"MOL";"0";"51";"14";"5";"2";"733.4612";"1.89";"NEUTRAL";"C44H81NO21";"CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO";"ZXBDZLHAHGPXIG-VTXLJDRKSA-N"
"CHEMBL4297063";"DOVITINIB LACTATE";"CHIR-258|CHIR-258 (HYDRATE)|DOVITINIB LACTATE|DOVITINIB LACTATE HYDRATE|TKI258 (HYDRATE)";"Small molecule";"2.0";"500.53";"";"";"2.54";"94.04";"5";"3";"0";"2";"N";"0.49";"8.56";"7.87";"1.35";"1.04";"4";"MOL";"0";"29";"7";"4";"0";"392.1761";"-1.30";"NEUTRAL";"C24H29FN6O5";"CC(O)C(=O)O.CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1.O";"QDPVYZNVVQQULH-UHFFFAOYSA-N"
"CHEMBL4756476";"NEMTABRUTINIB";"ARQ-531|NEMTABRUTINIB";"Small molecule";"2.0";"478.94";"1";"4";"4.59";"109.36";"7";"3";"0";"7";"N";"0.33";"10.70";"5.82";"3.94";"3.92";"4";"MOL";"0";"34";"8";"3";"0";"478.1408";"-0.52";"NEUTRAL";"C25H23ClN4O4";"O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12";"JSFCZQSJQXFJDS-QAPCUYQASA-N"
"CHEMBL1570";"SULFOXONE";"ALDESULFONE|ALDESULPHONE|Sulfoxone";"Small molecule";"4.0";"404.49";"2";"2";"1.70";"132.80";"6";"4";"0";"8";"N";"0.49";"1.70";"None";"1.27";"-3.26";"2";"MOL";"0";"25";"8";"4";"0";"404.0170";"-0.74";"ACID";"C14H16N2O6S3";"O=S(O)CNc1ccc(S(=O)(=O)c2ccc(NCS(=O)O)cc2)cc1";"NEDPPCHNEOMTJV-UHFFFAOYSA-N"
"CHEMBL304902";"CLOTHIAPINE";"CLOTHIAPINE|CLOTIAPINE|Clothiapine|ENTUMIN|HF-2159";"Small molecule";"4.0";"343.88";"25";"55";"4.13";"18.84";"4";"0";"0";"0";"N";"0.72";"None";"7.23";"4.15";"3.92";"2";"MOL";"0";"23";"3";"0";"0";"343.0910";"-1.17";"NEUTRAL";"C18H18ClN3S";"CN1CCN(C2=Nc3ccccc3Sc3ccc(Cl)cc32)CC1";"KAAZGXDPUNNEFN-UHFFFAOYSA-N"
"CHEMBL186";"CEFEPIME";"BMY-28142|CEFEPIME|J01DE01|Maxipime|RENAPIME|VNRX-5022";"Small molecule";"4.0";"480.57";"132";"3311";"-1.28";"150.04";"10";"2";"0";"7";"N";"0.21";"2.82";"3.62";"-4.22";"-3.45";"1";"MOL";"0";"32";"11";"3";"1";"480.1250";"-0.11";"ACID";"C19H24N6O5S2";"CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1";"HVFLCNVBZFFHBT-ZKDACBOMSA-N"
"CHEMBL459505";"TALAROZOLE";"R-115866|R115866|Rambazole|TALAROZOLE";"Small molecule";"2.0";"377.52";"4";"11";"5.66";"55.63";"6";"1";"1";"7";"N";"0.45";"13.10";"2.70";"5.90";"5.90";"4";"MOL";"0";"27";"5";"1";"1";"377.1674";"-1.76";"NEUTRAL";"C21H23N5S";"CCC(CC)C(c1ccc(Nc2nc3ccccc3s2)cc1)n1cncn1";"SNFYYXUGUBUECJ-UHFFFAOYSA-N"
"CHEMBL1623";"MECLIZINE";"MECLIZINE|MECLOZINE|Meclizine|NSC-169189";"Small molecule";"4.0";"390.96";"19";"46";"5.56";"6.48";"2";"0";"1";"5";"N";"0.56";"None";"7.71";"6.39";"5.91";"3";"MOL";"0";"28";"2";"0";"1";"390.1863";"-1.46";"NEUTRAL";"C25H27ClN2";"Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1";"OCJYIGYOJCODJL-UHFFFAOYSA-N"
"CHEMBL1107";"HALOFANTRINE";"DL-WR-171669|HALOFANTRINE|Halofantrine";"Small molecule";"4.0";"500.43";"19";"101";"8.64";"23.47";"2";"1";"2";"10";"N";"0.28";"None";"10.05";"8.06";"5.46";"3";"MOL";"0";"33";"2";"1";"2";"499.1657";"-0.73";"BASE";"C26H30Cl2F3NO";"CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12";"FOHHNHSLJDZUGQ-UHFFFAOYSA-N"
"CHEMBL760";"ANAGRELIDE";"ANAGRELIDE|Agrylin|Anagrelide|Xagrid";"Small molecule";"4.0";"256.09";"16";"102";"1.93";"44.70";"3";"1";"0";"0";"Y";"0.77";"11.25";"3.62";"1.94";"1.94";"1";"MOL";"0";"16";"4";"1";"0";"254.9966";"-0.85";"NEUTRAL";"C10H7Cl2N3O";"O=C1CN2Cc3c(ccc(Cl)c3Cl)N=C2N1";"OTBXOEAOVRKTNQ-UHFFFAOYSA-N"
"CHEMBL1229846";"PHENOXYETHANOL";"FEMA NO. 4620|NSC-1864|PHENOXETHOL|PHENOXYETHANOL|PHENYL CELLOSOLVE";"Small molecule";"4.0";"138.17";"13";"24";"1.06";"29.46";"2";"1";"0";"3";"Y";"0.68";"None";"None";"1.13";"1.13";"1";"MOL";"0";"10";"2";"1";"0";"138.0681";"-0.31";"NEUTRAL";"C8H10O2";"OCCOc1ccccc1";"QCDWFXQBSFUVSP-UHFFFAOYSA-N"
"CHEMBL408";"TROGLITAZONE";"CI-991|CS-045|GR-92132X|GR92132X|Prelay|ROMOZIN|Rezulin|TROGLITAZONE";"Small molecule";"4.0";"441.55";"203";"914";"4.37";"84.86";"6";"2";"0";"5";"N";"0.72";"6.61";"None";"5.50";"4.67";"2";"MOL";"0";"31";"6";"2";"0";"441.1610";"1.04";"NEUTRAL";"C24H27NO5S";"Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2";"GXPHKUHSUJUWKP-UHFFFAOYSA-N"
"CHEMBL2105345";"PROPANIDID";"BAYER 1420|BAYER-1420|Epontol|FBA 1420|FBA-1420|PROPANIDID|TH-2180|WH 5668|WH-5668";"Small molecule";"4.0";"337.42";"10";"39";"2.44";"65.07";"5";"0";"0";"10";"N";"0.61";"None";"None";"2.15";"2.15";"1";"MOL";"0";"24";"6";"0";"0";"337.1889";"-0.96";"NEUTRAL";"C18H27NO5";"CCCOC(=O)Cc1ccc(OCC(=O)N(CC)CC)c(OC)c1";"KEJXLQUPYHWCNM-UHFFFAOYSA-N"
"CHEMBL360861";"NIFEKALANT";"NIFEKALANT|NIFEKALANT HYDROCHLORIDE";"Small molecule";"3.0";"405.46";"14";"25";"0.33";"122.64";"9";"2";"0";"11";"N";"0.41";"None";"8.31";"1.25";"0.29";"2";"MOL";"0";"29";"10";"2";"0";"405.2012";"-1.28";"NEUTRAL";"C19H27N5O5";"Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O";"OEBPANQZQGQPHF-UHFFFAOYSA-N"
"CHEMBL222645";"FLOXACILLIN";"ABBOFLOX|BRL 2039|BRL-2039|CULPEN|FLOXACILLIN|FLOXACILLIN SODIUM|FLOXACILLIN SODIUM ANHYDROUS|FLUCLOMIX-250|FLUCLOMIX-500|FLUCLOXACILLIN|FLUCLOXACILLIN SODIUM|FLUCLOXACILLIN SODIUM ANHYDROUS|FLUCLOXACILLIN SODIUM MONOHYDRATE|FLUCLOXIN|Floxapen|GALFLOXIN|LADROPEN|NSC-277175|RIMAFLOX|STAFOXIL|STAPHLIPEN|STAPHYLEX|ZOXIN 250|ZOXIN 500";"Small molecule";"4.0";"453.88";"18";"79";"2.69";"112.74";"6";"2";"0";"4";"N";"0.68";"3.75";"None";"2.44";"-0.84";"2";"MOL";"0";"30";"8";"2";"0";"453.0561";"-0.62";"ACID";"C19H17ClFN3O5S";"Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O";"UIOFUWFRIANQPC-JKIFEVAISA-N"
"CHEMBL11";"IMIPRAMINE";"ANTIDEPRIN|BERKOMINE|CRISTALIA|IMIPRAMINE|Imipramine|Janimine|MELIPRAMINE|NSC-169866|ORG-2463|Pramine|Presamine|SERMONIL|TRIMIPRAMINE MALEATE IMPURITY, IMIPRAMINE-|Tofranil|Tofranil-PM";"Small molecule";"4.0";"280.42";"151";"2373";"3.88";"6.48";"2";"0";"0";"4";"N";"0.84";"None";"9.20";"4.28";"2.48";"2";"MOL";"0";"21";"2";"0";"0";"280.1939";"-0.77";"BASE";"C19H24N2";"CN(C)CCCN1c2ccccc2CCc2ccccc21";"BCGWQEUPMDMJNV-UHFFFAOYSA-N"
"CHEMBL592868";"ESTROGEN";"ESTROGEN";"Small molecule";"3.0";"310.44";"6";"22";"4.00";"40.46";"2";"2";"0";"0";"N";"0.71";"10.33";"None";"4.73";"4.73";"1";"MOL";"0";"23";"2";"2";"0";"310.1933";"1.83";"NEUTRAL";"C21H26O2";"CC#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C";"GJUHUIXJLZINMA-MJCUULBUSA-N"
"CHEMBL159226";"MOXISYLYTE";"ACETOXYTHYMOXAMINE|CARLYTENE|ERECNOS|MOXISYLYTE|MOXISYLYTE HCL|MOXISYLYTE HYDROCHLORIDE|MOXIVIG|NSC-170448|THYMOXAMINE|THYMOXAMINE HCL|THYMOXAMINE HYDROCHLORIDE";"Small molecule";"4.0";"279.38";"23";"1440";"2.98";"38.77";"4";"0";"0";"6";"N";"0.59";"None";"8.79";"3.20";"1.79";"1";"MOL";"0";"20";"4";"0";"0";"279.1834";"-0.30";"BASE";"C16H25NO3";"CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C";"VRYMTAVOXVTQEF-UHFFFAOYSA-N"
"CHEMBL1200405";"BITOLTEROL MESYLATE";"BITOLTEROL MESILATE|BITOLTEROL MESYLATE|BITOLTEROL METHANESULFONATE|TORNALATE|Tomalate|WIN 32,784|WIN-32784";"Small molecule";"4.0";"557.67";"";"";"5.16";"84.86";"6";"2";"1";"7";"N";"0.37";"14.00";"9.59";"6.30";"4.15";"3";"MOL";"0";"34";"6";"2";"1";"461.2202";"-0.19";"BASE";"C29H35NO8S";"CS(=O)(=O)O.Cc1ccc(C(=O)Oc2ccc(C(O)CNC(C)(C)C)cc2OC(=O)c2ccc(C)cc2)cc1";"HODFCFXCOMKRCG-UHFFFAOYSA-N"
"CHEMBL2104262";"FADOLMIDINE";"FADOLMIDINE|RADOLMIDINE";"Small molecule";"2.0";"214.27";"";"";"2.39";"48.91";"2";"2";"0";"2";"Y";"0.81";"10.35";"6.73";"2.30";"2.22";"2";"MOL";"0";"16";"3";"2";"0";"214.1106";"0.83";"NEUTRAL";"C13H14N2O";"Oc1ccc2c(c1)C(Cc1c[nH]cn1)CC2";"VTZPAJGVRWKMAG-UHFFFAOYSA-N"
"CHEMBL1199080";"BRETYLIUM";"BRETYLIUM CATION|BRETYLIUM ION|Bretylium";"Small molecule";"4.0";"243.17";"20";"35";"3.05";"0.00";"0";"0";"0";"3";"N";"0.72";"None";"None";"-1.12";"-1.12";"1";"MOL";"0";"13";"1";"0";"0";"242.0539";"-0.45";"NEUTRAL";"C11H17BrN+";"CC[N+](C)(C)Cc1ccccc1Br";"AAQOQKQBGPPFNS-UHFFFAOYSA-N"
"CHEMBL2104345";"LETEPRINIM";"LETEPRINIM";"Small molecule";"2.0";"327.30";"2";"4";"0.85";"129.97";"6";"3";"0";"5";"N";"0.64";"4.16";"0.83";"0.11";"-2.96";"3";"MOL";"0";"24";"9";"3";"0";"327.0968";"-1.33";"ACID";"C15H13N5O4";"O=C(CCn1cnc2c(=O)[nH]cnc21)Nc1ccc(C(=O)O)cc1";"JMPOIZCOJJMTHI-UHFFFAOYSA-N"
"CHEMBL3989740";"DOXYCYCLINE HYCLATE";"ACTICLATE|ACTICLATE CAP|AZUDOXAT|Alodox|Atridox|CLINOFUG|CYCLODOX|DEMIX 100|DEMIX 50|DIOCIMEX|DORYX MPC|DOXATET|DOXICRISOL|DOXY 100|DOXY 200|DOXY-LEMMON|DOXYCHEL HYCLATE|DOXYCYCLINE HYCLATE|DOXYCYCLINE HYDROCHLORIDE HEMIETHANOLATE HEMIHYDRATE|DOXYCYCLINE HYDROCHLORIDE HYDRATE|DOXYCYCLINI HYCLAS|DOXYLAR|DOXYPREX|DURADOXAL|Doryx|Doxy|Doxy-Caps|GRANUDOXY|LYMEPAK|MESPAFIN|MONODOKS|NORDOX|NSC-741421|Periostat|RAMYSIS|RETENS|RONAXAN|SPANOR|TETRACLEAN|TETRADOX|UNACIL|VIBRA-TABS|VIBRAMYCIN 50|VIBRAMYCIN ACNE PACK|VIBRAMYCIN-D|VIBRAVEINEUSE|VIBRAVENOS|VIBROX|Vibramycin|Vibramycin Hyclate|ZADORIN";"Small molecule";"4.0";"1025.89";"1";"1";"-0.35";"181.62";"9";"6";"1";"2";"N";"0.33";"2.92";"7.46";"-3.29";"-3.57";"1";"MOL";"0";"32";"10";"7";"1";"444.1533";"1.81";"ACID";"C46H58Cl2N4O18";"CCO.C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.Cl.Cl.O";"HALQELOKLVRWRI-VDBOFHIQSA-N"
"CHEMBL3833340";"AZTREONAM LYSINE";"AZTREONAM L-LYSINE SALT|AZTREONAM LYSINATE|AZTREONAM LYSINE|CAYSTON|CORUS-1020|CORUS1020|Corus 1020";"Small molecule";"2.0";"581.63";"";"";"-1.17";"201.58";"10";"4";"0";"7";"N";"0.17";"-1.52";"3.91";"-3.08";"-6.12";"1";"MOL";"0";"28";"13";"5";"1";"435.0519";"0.09";"ACID";"C19H31N7O10S2";"C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O.NCCCC[C@H](N)C(=O)O";"KPPBAEVZLDHCOK-JHBYREIPSA-N"
"CHEMBL1214185";"ROXITHROMYCIN";"NSC-758443|ROXITHROMYCIN|RU 28965|RU 965|RU-28965|RU-965|RULID|Rulide";"Small molecule";"4.0";"837.06";"143";"672";"2.21";"216.89";"17";"5";"2";"13";"N";"0.08";"12.45";"9.08";"3.00";"1.32";"0";"MOL";"0";"58";"17";"5";"2";"836.5246";"1.44";"BASE";"C41H76N2O15";"CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O";"RXZBMPWDPOLZGW-XMRMVWPWSA-N"
"CHEMBL4802214";"LUFOTRELVIR";"LUFOTRELVIR|PF-07304814|PF07304814";"Small molecule";"3.0";"552.52";"1";"1";"1.01";"196.15";"7";"6";"2";"13";"N";"0.20";"1.21";"None";"0.19";"-3.35";"2";"MOL";"0";"38";"13";"6";"3";"552.1985";"0.26";"ACID";"C24H33N4O9P";"COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COP(=O)(O)O)cc12";"FQKALOFOWPDTED-WBAXXEDZSA-N"
"CHEMBL2105758";"AVATROMBOPAG MALEATE";"AVATROMBOPAG MALEATE|DOPTELET|E-5501 MALEATE|E5501 MALEATE";"Small molecule";"4.0";"765.74";"";"";"6.58";"101.90";"9";"2";"2";"7";"N";"0.30";"3.50";"8.40";"4.17";"4.14";"3";"MOL";"0";"42";"9";"2";"2";"648.1511";"-1.55";"ACID";"C33H38Cl2N6O7S2";"O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1.O=C(O)/C=C\C(=O)O";"MISPBGHDNZYFNM-BTJKTKAUSA-N"
"CHEMBL564829";"MILCICLIB";"MILCICLIB|Milciclib|PHA 848125|PHA-848125";"Small molecule";"2.0";"460.59";"337";"2219";"2.57";"91.21";"8";"2";"0";"4";"N";"0.62";"13.96";"7.96";"3.11";"2.45";"3";"MOL";"0";"34";"9";"2";"0";"460.2699";"-1.15";"NEUTRAL";"C25H32N8O";"CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2";"RXZMYLDMFYNEIM-UHFFFAOYSA-N"
"CHEMBL426559";"LAROPIPRANT";"CORDAPTIVE|LAROPIPRANT|Laropiprant|MK-0524";"Small molecule";"4.0";"435.90";"40";"94";"4.39";"76.37";"4";"1";"0";"5";"N";"0.64";"3.97";"None";"3.87";"0.69";"3";"MOL";"0";"29";"5";"1";"0";"435.0707";"-0.81";"ACID";"C21H19ClFNO4S";"CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3";"NXFFJDQHYLNEJK-CYBMUJFWSA-N"
"CHEMBL3989972";"BALIPODECT";"BALIPODECT|TAK-063";"Small molecule";"2.0";"428.43";"2";"4";"3.42";"79.76";"8";"0";"0";"5";"N";"0.43";"None";"1.67";"4.15";"4.15";"5";"MOL";"0";"32";"8";"0";"0";"428.1397";"-1.94";"NEUTRAL";"C23H17FN6O2";"COc1cn(-c2ccc(-n3cccn3)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O";"KVHRYLNQDWXAGI-UHFFFAOYSA-N"
"CHEMBL4594439";"UDONITRECTAG";"REC-0559|UDONITRECTAG";"Small molecule";"2.0";"353.37";"";"";"1.83";"76.07";"4";"1";"0";"5";"N";"0.89";"3.70";"None";"2.88";"-0.43";"2";"MOL";"0";"26";"6";"1";"0";"353.1263";"0.28";"ACID";"C20H19NO5";"O=C(O)[C@H]1O[C@H]2O[C@@H]1C(=O)N(Cc1ccccc1)[C@@H]2Cc1ccccc1";"SEKGLVUAECPQQM-NHAYFPRASA-N"
"CHEMBL1230191";"TRIPHOSPHATE";"TRIPHOSPHATE";"Small molecule";"3.0";"257.95";"";"";"-0.69";"170.82";"5";"5";"0";"4";"N";"0.41";"0.89";"None";"-1.86";"-9.56";"0";"MOL";"0";"13";"10";"5";"0";"257.9096";"1.04";"ACID";"H5O10P3";"O=P(O)(O)OP(=O)(O)OP(=O)(O)O";"UNXRWKVEANCORM-UHFFFAOYSA-N"
"CHEMBL1829433";"AZD-4877";"AZD 4877|AZD-4877|AZD4877";"Small molecule";"2.0";"503.67";"21";"49";"4.71";"94.11";"7";"1";"1";"9";"N";"0.36";"None";"9.77";"4.19";"1.91";"4";"MOL";"0";"36";"7";"2";"1";"503.2355";"-1.25";"BASE";"C28H33N5O2S";"Cc1ccc(C(=O)N(CCCN)C(c2nc3snc(C)c3c(=O)n2Cc2ccccc2)C(C)C)cc1";"SMFXSYMLJDHGIE-UHFFFAOYSA-N"
"CHEMBL2355839";"ISOMETHEPTENE MUCATE";"ISOMETHEPTENE MUCATE|MIDRID|OCTIN MUCATE";"Small molecule";"4.0";"492.65";"3";"6";"2.34";"12.03";"1";"1";"0";"4";"N";"0.59";"None";"10.67";"2.32";"-0.63";"0";"MOL";"0";"10";"1";"1";"0";"141.1517";"1.66";"BASE";"C24H48N2O8";"CNC(C)CCC=C(C)C.CNC(C)CCC=C(C)C.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O";"WSXKZIDINJKWPM-IBGZLQDMSA-N"
"CHEMBL38434";"BREQUINAR";"BREQUINAR";"Small molecule";"2.0";"375.37";"92";"263";"5.85";"50.19";"2";"1";"1";"3";"N";"0.49";"3.38";"0.75";"6.27";"2.86";"4";"MOL";"0";"28";"3";"1";"1";"375.1071";"-0.90";"ACID";"C23H15F2NO2";"Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O";"PHEZJEYUWHETKO-UHFFFAOYSA-N"
"CHEMBL240597";"CHENODIOL";"ANTHROPODEOXYCHOLIC ACID|ANTHROPODESOXYCHOLIC ACID|ANTHROPODODESOXYCHOLIC ACID|CHENDOL|CHENDOL 125|CHENDOL 250|CHENIC ACID|CHENOCEDON|CHENOCOL|CHENODEOXYCHOLATE|CHENODEOXYCHOLIC ACID|CHENODESOXYCHOLIC ACID|CHENODIOL|CHENOFALK|CHENOSSIL|CHOLANORM|COMBIDOL|Chenix|FLUIBIL|GALLODESOXYCHOLIC ACID|LITHOFALK|NSC-657949|NSC-757798|XENBILOX";"Small molecule";"4.0";"392.58";"116";"448";"4.48";"77.76";"3";"3";"0";"4";"N";"0.66";"4.60";"None";"3.71";"0.98";"0";"MOL";"0";"28";"4";"3";"0";"392.2927";"2.43";"ACID";"C24H40O4";"C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C";"RUDATBOHQWOJDD-BSWAIDMHSA-N"
"CHEMBL1887147";"ISOXAFLUTOLE";"264-EUP-99|BALANCE|ISOXAFLUTOLE|MERLIN|RPA-201772";"Small molecule";"2.0";"359.33";"4";"23";"3.21";"77.24";"5";"0";"0";"4";"N";"0.78";"None";"None";"2.14";"2.14";"2";"MOL";"0";"24";"5";"0";"0";"359.0439";"-1.20";"NEUTRAL";"C15H12F3NO4S";"CS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)c1cnoc1C1CC1";"OYIKARCXOQLFHF-UHFFFAOYSA-N"
"CHEMBL149972";"PHENOBARBITAL SODIUM";"GARDENAL SOD|GARDENAL SODIUM|Luminal Sodium|PHENOBARBITAL SOD|PHENOBARBITAL SODIUM|PHENOBARBITAL SODIUM SALT|PHENOBARBITALUM NATRICUM|Phenobarbital sodium|SODIUM PHENOBARBITAL|Sodium Phenobarbital";"Small molecule";"4.0";"254.22";"3";"27";"0.70";"75.27";"3";"2";"0";"2";"N";"0.74";"7.14";"None";"1.41";"0.96";"1";"MOL";"0";"17";"5";"2";"0";"232.0848";"0.07";"NEUTRAL";"C12H11N2NaO3";"CCC1(c2ccccc2)C(=O)N=C([O-])NC1=O.[Na+]";"WRLGYAWRGXKSKG-UHFFFAOYSA-M"
"CHEMBL1496";"ROSUVASTATIN";"CRESTON|ROSUVASTATIN|Rosuvastatin|X-PLENDED|ZD-4522|ZD4522";"Small molecule";"4.0";"481.55";"34";"217";"2.40";"140.92";"7";"3";"0";"10";"N";"0.47";"4.00";"None";"1.92";"-1.24";"2";"MOL";"0";"33";"9";"3";"0";"481.1683";"-0.17";"ACID";"C22H28FN3O6S";"CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O";"BPRHUIZQVSMCRT-VEUZHWNKSA-N"
"CHEMBL1201233";"METHYLDOPATE";"METHYLDOPATE|Methyldopate";"Small molecule";"4.0";"239.27";"1";"2";"0.92";"92.78";"5";"3";"0";"4";"N";"0.54";"9.29";"7.22";"1.41";"1.18";"1";"MOL";"0";"17";"5";"4";"0";"239.1158";"0.63";"NEUTRAL";"C12H17NO4";"CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1";"SVEBYYWCXTVYCR-LBPRGKRZSA-N"
"CHEMBL1950651";"EVODENOSON";"ATL-313|ATL313|ATL313, DE-112|DE-112|EVODENOSON|Evodenoson";"Small molecule";"2.0";"499.53";"1";"2";"-0.47";"177.95";"11";"4";"1";"4";"N";"0.40";"12.39";"3.96";"-0.01";"-0.01";"2";"MOL";"0";"36";"13";"5";"1";"499.2179";"0.07";"NEUTRAL";"C23H29N7O6";"COC(=O)N1CCC(CC#Cc2nc(N)c3ncn([C@@H]4O[C@H](C(=O)NC5CC5)[C@@H](O)[C@H]4O)c3n2)CC1";"SQJXTUJMBYVDBB-RQXXJAGISA-N"
"CHEMBL1201747";"ALCAFTADINE";"ALCAFTADINE|LASTACAFT|R 89674|R-89674";"Small molecule";"4.0";"307.40";"3";"17";"2.78";"38.13";"4";"0";"0";"1";"N";"0.76";"None";"7.15";"2.17";"1.98";"2";"MOL";"0";"23";"4";"0";"0";"307.1685";"-0.15";"NEUTRAL";"C19H21N3O";"CN1CCC(=C2c3ccccc3CCn3c(C=O)cnc32)CC1";"MWTBKTRZPHJQLH-UHFFFAOYSA-N"
"CHEMBL522302";"VOFOPITANT";"GR-205171|GR205171|VOFOPITANT|Vofopitant";"Small molecule";"2.0";"432.45";"3";"5";"3.27";"76.89";"7";"2";"0";"6";"N";"0.62";"None";"8.82";"3.55";"2.11";"3";"MOL";"0";"31";"7";"2";"0";"432.1885";"-1.28";"BASE";"C21H23F3N6O";"COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1";"XILNRORTJVDYRH-HKUYNNGSSA-N"
"CHEMBL3989961";"TEPILAMIDE FUMARATE";"PPC-06|TEPILAMIDE FUMARATE|XP-23829|XP23829";"Small molecule";"2.0";"243.26";"";"";"0.13";"72.91";"5";"0";"0";"6";"N";"0.49";"None";"None";"0.55";"0.55";"0";"MOL";"0";"17";"6";"0";"0";"243.1107";"-0.61";"NEUTRAL";"C11H17NO5";"CCN(CC)C(=O)COC(=O)/C=C/C(=O)OC";"AKUGRXRLHCCENI-VOTSOKGWSA-N"
"CHEMBL4297538";"MK-0812";"MK-0812|MK0812";"Small molecule";"2.0";"455.57";"";"";"4.05";"46.62";"5";"1";"0";"6";"N";"0.70";"None";"10.16";"3.28";"0.12";"1";"MOL";"0";"32";"5";"1";"0";"455.2760";"-0.25";"BASE";"C24H36F3N3O2";"CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](CN2CCc3ncc(C(F)(F)F)cc3C2)(C(C)C)C1";"UNVWTBOGMHPKJM-CWKRKGSWSA-N"
"CHEMBL1922673";"FIBOFLAPON SODIUM";"AM-803 SODIUM|AM803 SODIUM|FIBOFLAPON SODIUM|GSK-2190915A|GSK2190915A|SODIUM SALT";"Small molecule";"3.0";"659.83";"3";"10";"8.98";"86.47";"7";"1";"2";"12";"N";"0.14";"4.66";"4.05";"7.92";"5.63";"5";"MOL";"0";"46";"7";"1";"2";"637.2974";"-0.80";"ACID";"C38H42N3NaO4S";"CCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)[O-])c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1.[Na+]";"NOJNFULGOQGBKB-UHFFFAOYSA-M"
"CHEMBL808";"ECONAZOLE";"ECONAZOLE|Econazole|NSC-187789|Spectazole";"Small molecule";"4.0";"381.69";"221";"1134";"5.80";"27.05";"3";"0";"1";"6";"N";"0.54";"None";"6.48";"5.35";"5.32";"3";"MOL";"0";"24";"3";"0";"1";"380.0250";"-0.92";"NEUTRAL";"C18H15Cl3N2O";"Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1";"LEZWWPYKPKIXLL-UHFFFAOYSA-N"
"CHEMBL1200950";"CLIDINIUM BROMIDE";"CLIDINIUM BROMIDE|NSC-756686|Quarzan|RO 2-3773|RO-2-3773|RO-23773";"Small molecule";"4.0";"432.36";"10";"20";"2.70";"46.53";"3";"1";"0";"4";"N";"0.68";"11.05";"None";"-1.08";"-1.08";"2";"MOL";"0";"26";"4";"1";"0";"352.1907";"0.40";"NEUTRAL";"C22H26BrNO3";"C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2.[Br-]";"GKEGFOKQMZHVOW-UHFFFAOYSA-M"
"CHEMBL436774";"AR9281";"AR9281";"Small molecule";"2.0";"319.45";"21";"70";"2.27";"61.44";"2";"2";"0";"2";"N";"0.82";"None";"0.33";"0.43";"0.43";"0";"MOL";"0";"23";"5";"2";"0";"319.2260";"-1.19";"NEUTRAL";"C18H29N3O2";"CC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1";"HUDQLWBKJOMXSZ-UHFFFAOYSA-N"
"CHEMBL1201210";"PROPIOMAZINE";"CB 1678|CB-1678|Dorevan|Dorevane|Indorm|Largon|PROPIOMAZINE|Propavan|WY-1359";"Small molecule";"4.0";"340.49";"1";"1";"4.83";"23.55";"4";"0";"0";"5";"N";"0.73";"None";"8.32";"4.55";"3.58";"2";"MOL";"0";"24";"3";"0";"0";"340.1609";"-1.05";"NEUTRAL";"C20H24N2OS";"CCC(=O)c1ccc2c(c1)N(CC(C)N(C)C)c1ccccc1S2";"UVOIBTBFPOZKGP-UHFFFAOYSA-N"
"CHEMBL2107357";"MOTESANIB DIPHOSPHATE";"AMG 706|MOTESANIB DIPHOSPHATE|MOTESANIB PHOSPHATE";"Small molecule";"3.0";"569.45";"13";"40";"4.04";"78.94";"5";"3";"0";"5";"N";"0.63";"None";"5.43";"3.33";"3.32";"3";"MOL";"0";"28";"6";"3";"0";"373.1903";"-0.95";"NEUTRAL";"C22H29N5O9P2";"CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21.O=P(O)(O)O.O=P(O)(O)O";"ONDPWWDPQDCQNJ-UHFFFAOYSA-N"
"CHEMBL571209";"INDOXIMOD";"1-METHYLTRYPTOPHAN, D-|D-1-METHYLTRYPTOPHAN|D-1MT|INDOXIMOD|NLG-8189";"Small molecule";"2.0";"218.26";"66";"221";"1.13";"68.25";"3";"2";"0";"3";"N";"0.81";"2.56";"9.39";"-0.86";"-0.87";"2";"MOL";"0";"16";"4";"3";"0";"218.1055";"0.05";"ZWITTERION";"C12H14N2O2";"Cn1cc(C[C@@H](N)C(=O)O)c2ccccc21";"ZADWXFSZEAPBJS-SNVBAGLBSA-N"
"CHEMBL2153191";"AZD-4017";"AZD 4017|AZD-4017|AZD4017";"Small molecule";"2.0";"419.59";"34";"124";"4.34";"82.53";"5";"2";"0";"8";"N";"0.61";"3.16";"4.23";"3.99";"1.40";"1";"MOL";"0";"29";"6";"2";"0";"419.2243";"-1.30";"ACID";"C22H33N3O3S";"CCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1";"NCDZABJPWMBMIQ-INIZCTEOSA-N"
"CHEMBL3109802";"TBA-7371";"AZ-7371|TBA-7371";"Small molecule";"2.0";"355.40";"17";"66";"1.22";"102.16";"7";"2";"0";"6";"N";"0.69";"None";"3.94";"1.19";"1.19";"3";"MOL";"0";"26";"8";"2";"0";"355.1644";"-1.08";"NEUTRAL";"C18H21N5O3";"COc1ncnc(Cn2cc(C(=O)NCCO)c3ncc(C)cc32)c1C";"VDRYGTNDKXIPSK-UHFFFAOYSA-N"
"CHEMBL189676";"SURINABANT";"SR-147778|SR147778|SURINABANT|Surinabant";"Small molecule";"2.0";"522.27";"2";"2";"6.30";"50.16";"4";"1";"2";"5";"N";"0.43";"10.77";"1.60";"6.52";"6.52";"3";"MOL";"0";"31";"5";"1";"2";"520.0432";"-1.39";"NEUTRAL";"C23H23BrCl2N4O";"CCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1";"HMXDWDSNPRNUKI-UHFFFAOYSA-N"
"CHEMBL3113974";"TRANIMILAST";"CHF-6001|CHF6001|J3.309.618F|TANIMILAST|TRANIMILAST";"Small molecule";"2.0";"687.54";"15";"36";"6.32";"127.10";"8";"1";"2";"15";"N";"0.11";"7.06";"0.10";"4.89";"4.48";"3";"MOL";"0";"45";"10";"1";"2";"686.1068";"-0.91";"NEUTRAL";"C30H30Cl2F2N2O8S";"CS(=O)(=O)Nc1ccc(C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1OCC1CC1";"VCFBPAOSTLMYIV-SANMLTNESA-N"
"CHEMBL1109";"SULFAPHENAZOLE";"NSC-757859|ORISULF|SULFAFENAZOL|SULFAPHENAZOLE|SULPHAPHENAZOLE|Sulfabid|Sulfafenazol|Sulfaphenazole";"Small molecule";"4.0";"314.37";"148";"860";"2.26";"90.01";"5";"2";"0";"4";"N";"0.72";"6.82";"2.44";"1.81";"1.28";"3";"MOL";"0";"22";"6";"3";"0";"314.0837";"-1.89";"NEUTRAL";"C15H14N4O2S";"Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1";"QWCJHSGMANYXCW-UHFFFAOYSA-N"
"CHEMBL1435";"CEFAZOLIN";"CEFAZOLIN|CEPHAZOLIN|Cefazolin|J01DB04|SK&F-41558";"Small molecule";"4.0";"454.52";"81";"644";"-0.64";"156.09";"12";"2";"1";"7";"N";"0.41";"2.84";"0.26";"-1.52";"-5.01";"2";"MOL";"0";"29";"12";"2";"1";"454.0300";"-1.85";"ACID";"C14H14N8O4S3";"Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1";"MLYYVTUWGNIJIB-BXKDBHETSA-N"
"CHEMBL1201304";"INDOCYANINE GREEN";"IC-Green|INDOCYANINE GREEN|Indocyanine Green";"Small molecule";"4.0";"753.00";"31";"42";"8.71";"117.82";"6";"1";"2";"14";"N";"0.06";"-0.94";"2.66";"6.05";"4.91";"4";"MOL";"0";"53";"8";"1";"2";"752.2954";"0.11";"ACID";"C43H48N2O6S2";"CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21";"BDBMLMBYCXNVMC-UHFFFAOYSA-N"
"CHEMBL1200439";"IODOHIPPURATE SODIUM I 123";"IODOHIPPURATE I123 SODIUM|IODOHIPPURATE SODIUM I 123|IODOHIPPURATE SODIUM I-123|IODOHIPPURATE SODIUM, I-123|IODOHIPPURATE SODIUM,I-123|Nephroflow|SODIUM IODOHIPPURATE (123 I)|SODIUM IODOHIPPURATE (123-I)|SODIUM IODOHIPPURATE (123I)|SODIUM O-IODO-123I-HIPPURATE|Sodium Iodohippurate (123I)";"Small molecule";"4.0";"323.05";"";"";"1.11";"66.40";"2";"2";"0";"3";"N";"0.82";"2.65";"None";"1.45";"-2.05";"1";"MOL";"0";"14";"4";"2";"0";"304.9549";"-1.16";"ACID";"C9H7INNaO3";"O=C([O-])CNC(=O)c1ccccc1[123I].[Na+]";"XYITYKDGJLHYPW-TWDNZPFZSA-M"
"CHEMBL1179047";"CHLOROPROCAINE";"2-CHLOROPROCAINE|CHLOROPROCAINE";"Small molecule";"4.0";"270.76";"5";"20";"2.42";"55.56";"4";"1";"0";"6";"N";"0.64";"None";"8.96";"2.48";"0.92";"1";"MOL";"0";"18";"4";"2";"0";"270.1135";"-1.31";"BASE";"C13H19ClN2O2";"CCN(CC)CCOC(=O)c1ccc(N)cc1Cl";"VDANGULDQQJODZ-UHFFFAOYSA-N"
"CHEMBL1200705";"HYDROXYAMPHETAMINE HYDROBROMIDE";"HYDROXYAMFETAMINE HBR|HYDROXYAMFETAMINE HYDROBROMIDE|HYDROXYAMPHETAMINE HBR|HYDROXYAMPHETAMINE HYDROBROMIDE|HYROXYAMFETAMINE HYDROBROMIDE|NSC-61065|OXAMPHETAMINE HYDROBROMIDE|PHENOL, 4-(2-AMINOPROPYL)-, HBR|Paredrine";"Small molecule";"4.0";"232.12";"8";"14";"1.28";"46.25";"2";"2";"0";"2";"Y";"0.67";"10.48";"9.80";"1.00";"-0.97";"1";"MOL";"0";"11";"2";"3";"0";"151.0997";"0.58";"BASE";"C9H14BrNO";"Br.CC(N)Cc1ccc(O)cc1";"RZCJLMTXBMNRAD-UHFFFAOYSA-N"
"CHEMBL1171754";"JNJ-39220675";"JNJ 39220675|JNJ-39220675";"Small molecule";"2.0";"369.44";"16";"42";"3.71";"45.67";"4";"0";"0";"4";"N";"0.82";"None";"8.27";"3.11";"2.18";"2";"MOL";"0";"27";"5";"0";"0";"369.1853";"-1.88";"NEUTRAL";"C21H24FN3O2";"O=C(c1ccc(Oc2ccc(F)cc2)nc1)N1CCCN(C2CCC2)CC1";"IQOWHZHNGJXGHG-UHFFFAOYSA-N"
"CHEMBL1086997";"LUCERASTAT";"ACT-434964|LUCERASTAT|N-N-Butyl Deoxygalactonojirimycin";"Small molecule";"3.0";"219.28";"10";"17";"-1.45";"84.16";"5";"4";"0";"4";"N";"0.46";"12.90";"8.49";"-1.18";"-2.30";"0";"MOL";"0";"15";"5";"4";"0";"219.1471";"1.24";"NEUTRAL";"C10H21NO4";"CCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO";"UQRORFVVSGFNRO-XFWSIPNHSA-N"
"CHEMBL782";"TOLBUTAMIDE";"1-BUTYL-3-(P-TOLYLSULFONYL)UREA|ARKOZAL|BUTAMIDE|DIABETAMID|GLYCONON|IPOGLICONE|NSC-23813|NSC-87833|Orinase|PRAMIDEX|RASTINON|TOLBUTAMIDE|TOLBUTAMIDUM|Tolbutamide|WILLBUTAMIDE";"Small molecule";"4.0";"270.35";"78";"1667";"1.78";"75.27";"3";"2";"0";"5";"N";"0.80";"4.33";"None";"2.30";"1.36";"1";"MOL";"0";"18";"5";"2";"0";"270.1038";"-1.38";"ACID";"C12H18N2O3S";"CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1";"JLRGJRBPOGGCBT-UHFFFAOYSA-N"
"CHEMBL1928262";"GISADENAFIL";"GISADENAFIL|UK-369,003|UK-369003";"Small molecule";"2.0";"519.63";"9";"25";"1.12";"135.54";"10";"1";"1";"10";"N";"0.42";"7.43";"6.09";"0.77";"0.68";"3";"MOL";"0";"36";"12";"1";"2";"519.2264";"-1.71";"NEUTRAL";"C23H33N7O5S";"CCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(CC)n(CCOC)nc2c(=O)[nH]1";"YPFZMBHKIVDSNR-UHFFFAOYSA-N"
"CHEMBL1342";"OXYBATE";".GAMMA.-HYDROXYBUTYRATE|GAMMA HYDROXYBUTYRATE|GAMMA-HYDROXYBUTYRATE|OXYBATE|Oxybate|Xyrem";"Small molecule";"4.0";"104.11";"14";"34";"-0.16";"57.53";"2";"2";"0";"3";"Y";"0.52";"4.44";"None";"-0.51";"-3.37";"0";"MOL";"0";"7";"3";"2";"0";"104.0473";"1.11";"ACID";"C4H8O3";"O=C(O)CCCO";"SJZRECIVHVDYJC-UHFFFAOYSA-N"
"CHEMBL1231391";"N-ACETYLMANNOSAMINE";"DEX-M74|MANNAC|N-ACETYLMANNOSAMINE";"Small molecule";"2.0";"221.21";"5";"7";"-3.08";"119.25";"6";"5";"0";"2";"N";"0.34";"11.60";"None";"-3.22";"-3.22";"0";"MOL";"0";"15";"7";"5";"0";"221.0899";"2.02";"NEUTRAL";"C8H15NO6";"CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O";"OVRNDRQMDRJTHS-UOLFYFMNSA-N"
"CHEMBL1200423";"METRIZOATE SODIUM";"METRIZOATE SODIUM|METRIZOIC ACID|METRIZOIC ACID SODIUM SALT|NSC-107431|SODIUM METRIZOATE";"Small molecule";"4.0";"649.92";"";"";"3.14";"86.71";"3";"2";"1";"3";"N";"0.50";"2.16";"None";"2.76";"-0.76";"1";"MOL";"0";"21";"6";"2";"1";"627.7853";"-0.58";"ACID";"C12H10I3N2NaO4";"CC(=O)Nc1c(I)c(C(=O)[O-])c(I)c(N(C)C(C)=O)c1I.[Na+]";"UKIYDXCFKFLIMU-UHFFFAOYSA-M"
"CHEMBL189";"MILRINONE";"MILRILA|MILRINONE|Milrinone|NSC-760072|Primacor|WIN 47,203-2|WIN-47203-2";"Small molecule";"4.0";"211.22";"174";"715";"1.62";"69.54";"3";"1";"0";"1";"N";"0.78";"7.54";"4.82";"0.33";"0.12";"2";"MOL";"0";"16";"4";"1";"0";"211.0746";"-1.17";"NEUTRAL";"C12H9N3O";"Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1";"PZRHRDRVRGEVNW-UHFFFAOYSA-N"
"CHEMBL2107366";"REZATOMIDINE";"AGN 203818|AGN 203818 FREE BASE|AGN-203818|REZATOMIDINE";"Small molecule";"2.0";"232.35";"3";"11";"3.84";"31.58";"1";"2";"0";"2";"N";"0.76";"9.98";"None";"3.77";"3.77";"2";"MOL";"0";"16";"2";"2";"0";"232.1034";"-0.55";"NEUTRAL";"C13H16N2S";"Cc1cccc([C@H](C)c2c[nH]c(=S)[nH]2)c1C";"WQXVKEDUCPMRRI-JTQLQIEISA-N"
"CHEMBL1201187";"MARAVIROC";"CELSENTRI|MARAVIROC|Maraviroc|Rel-Maraviroc|SELZENTRY|UK-427,857|UK-427857";"Small molecule";"4.0";"513.68";"44";"229";"5.95";"63.05";"5";"1";"2";"8";"N";"0.47";"13.98";"9.35";"3.63";"1.68";"2";"MOL";"0";"37";"6";"1";"2";"513.3279";"-0.85";"BASE";"C29H41F2N5O";"Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1";"GSNHKUDZZFZSJB-QYOOZWMWSA-N"
"CHEMBL1201356";"METHYLERGONOVINE";"ERGOTYL|METHYLERGOMETRINE|METHYLERGONOVINE";"Small molecule";"4.0";"339.44";"138";"355";"1.92";"68.36";"3";"3";"0";"4";"N";"0.80";"None";"7.93";"1.59";"0.95";"2";"MOL";"0";"25";"5";"3";"0";"339.1947";"0.91";"NEUTRAL";"C20H25N3O2";"CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1";"UNBRKDKAWYKMIV-QWQRMKEZSA-N"
"CHEMBL2360841";"RO-24-7429";"RO 24-7429|RO-24-7429";"Small molecule";"2.0";"272.74";"1";"2";"2.77";"52.54";"3";"2";"0";"1";"Y";"0.82";"None";"6.86";"2.37";"2.26";"2";"MOL";"0";"19";"4";"2";"0";"272.0829";"-0.59";"NEUTRAL";"C14H13ClN4";"CNC1=Nc2ccc(Cl)cc2C(c2ccc[nH]2)=NC1";"LEAKQIXYSHIHCW-UHFFFAOYSA-N"
"CHEMBL1200790";"METHYPRYLON";"METHYPRYLON|NSC-30442|Noludar";"Small molecule";"4.0";"183.25";"6";"29";"1.13";"46.17";"2";"1";"0";"2";"Y";"0.65";"None";"None";"1.88";"1.88";"0";"MOL";"0";"13";"3";"1";"0";"183.1259";"1.02";"NEUTRAL";"C10H17NO2";"CCC1(CC)C(=O)NCC(C)C1=O";"SIDLZWOQUZRBRU-UHFFFAOYSA-N"
"CHEMBL467084";"LANICEMINE";"AR-R15896AR|AZD-6765|AZD6765|LANICEMINE|Lanicemine";"Small molecule";"2.0";"198.27";"5";"9";"2.32";"38.91";"2";"1";"0";"3";"Y";"0.82";"None";"9.31";"1.98";"0.10";"2";"MOL";"0";"15";"2";"2";"0";"198.1157";"-0.97";"BASE";"C13H14N2";"N[C@@H](Cc1ccccn1)c1ccccc1";"FWUQWDCOOWEXRY-ZDUSSCGKSA-N"
"CHEMBL1923502";"ULIMORELIN HYDROCHLORIDE";"TZP-101|ULIMORELIN HYDROCHLORIDE|ULIMORELIN HYDROCHLORIDE MONOHYDRATE|Ulimorelin hydrochloride";"Small molecule";"3.0";"593.14";"15";"29";"2.60";"99.77";"5";"3";"1";"3";"N";"0.56";"11.14";"6.27";"3.19";"3.16";"2";"MOL";"0";"39";"8";"3";"1";"538.2955";"0.46";"NEUTRAL";"C30H42ClFN4O5";"C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2O1.Cl.O";"ZWIXEQBDJMFCMN-DHHNQDMHSA-N"
"CHEMBL2107829";"EMIXUSTAT HYDROCHLORIDE";"ACU-4429 HCL|ACU-4429 HYDROCHLORIDE|EMIXUSTAT HYDROCHLORIDE";"Small molecule";"2.0";"299.84";"";"";"3.03";"55.48";"3";"2";"0";"6";"N";"0.83";"None";"9.67";"2.49";"0.28";"1";"MOL";"0";"19";"3";"3";"0";"263.1885";"-0.18";"BASE";"C16H26ClNO2";"Cl.NCC[C@@H](O)c1cccc(OCC2CCCCC2)c1";"BPZWRYOUJMDQSY-PKLMIRHRSA-N"
"CHEMBL2111084";"BELOTECAN";"BELOTECAN";"Small molecule";"3.0";"433.51";"1";"3";"2.62";"93.45";"7";"2";"0";"5";"N";"0.47";"11.73";"10.24";"1.69";"-0.87";"3";"MOL";"0";"32";"7";"2";"0";"433.2002";"0.74";"BASE";"C25H27N3O4";"CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCNC(C)C";"LNHWXBUNXOXMRL-VWLOTQADSA-N"
"CHEMBL34124";"OLODANRIGAN";"EMA-401|EMA401|OLODANRIGAN|PD-126055";"Small molecule";"2.0";"507.59";"32";"994";"5.44";"76.07";"4";"1";"2";"8";"N";"0.34";"3.70";"None";"5.79";"2.49";"4";"MOL";"0";"38";"6";"1";"2";"507.2046";"-0.17";"ACID";"C32H29NO5";"COc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2";"GHBCIXGRCZIPNQ-MHZLTWQESA-N"
"CHEMBL260046";"EVOFOSFAMIDE";"EVOFOSFAMIDE|HAP-302|TH-302";"Small molecule";"3.0";"449.04";"15";"57";"1.92";"111.32";"6";"2";"0";"10";"N";"0.24";"13.89";"None";"0.73";"0.73";"1";"MOL";"0";"21";"9";"2";"0";"446.9307";"-0.46";"NEUTRAL";"C9H16Br2N5O4P";"Cn1c(COP(=O)(NCCBr)NCCBr)cnc1[N+](=O)[O-]";"UGJWRPJDTDGERK-UHFFFAOYSA-N"
"CHEMBL1908919";"FLORBETAPIR";"AV-45|FLORBETAPIR";"Small molecule";"4.0";"360.43";"2";"5";"3.68";"52.61";"5";"1";"0";"12";"N";"0.59";"None";"4.62";"3.11";"3.11";"2";"MOL";"0";"26";"5";"1";"0";"360.1849";"-0.94";"NEUTRAL";"C20H25FN2O3";"CNc1ccc(/C=C/c2ccc(OCCOCCOCCF)nc2)cc1";"YNDIAUKFXKEXSV-NSCUHMNNSA-N"
"CHEMBL68055";"ACOLBIFENE";"ACOLBIFENE|Acolbifene|EM-652|SCH-57068|SCH57068";"Small molecule";"3.0";"457.57";"4";"16";"6.03";"62.16";"5";"2";"1";"6";"N";"0.47";"8.39";"8.87";"4.91";"4.43";"3";"MOL";"0";"34";"5";"2";"1";"457.2253";"0.05";"BASE";"C29H31NO4";"CC1=C(c2ccc(O)cc2)[C@H](c2ccc(OCCN3CCCCC3)cc2)Oc2cc(O)ccc21";"DUYNJNWVGIWJRI-LJAQVGFWSA-N"
"CHEMBL99946";"LEVOMILNACIPRAN";"(1S,2R)-MILNACIPRAN|F 2695|F-2695|F2695|FETZIMA|LEVOMILNACIPRAN|MILNACIPRAN, (1S,2R)-";"Small molecule";"4.0";"246.35";"17";"37";"1.77";"46.33";"2";"1";"0";"5";"N";"0.86";"None";"9.83";"1.42";"-0.91";"1";"MOL";"0";"18";"3";"2";"0";"246.1732";"-0.10";"BASE";"C15H22N2O";"CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN";"GJJFMKBJSRMPLA-DZGCQCFKSA-N"
"CHEMBL1201080";"TRIMETHOPRIM HYDROCHLORIDE";"PRIMSOL|TRIMETHOPRIM HCL|TRIMETHOPRIM HYDROCHLORIDE";"Small molecule";"4.0";"326.78";"";"";"1.26";"105.51";"7";"2";"0";"5";"N";"0.85";"None";"7.16";"1.28";"1.10";"2";"MOL";"0";"21";"7";"4";"0";"290.1379";"0.07";"NEUTRAL";"C14H19ClN4O3";"COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC.Cl";"YLCCEQZHUHUYPA-UHFFFAOYSA-N"
"CHEMBL3334824";"BMS-817399";"BMS-817399";"Small molecule";"2.0";"454.01";"21";"37";"2.88";"101.90";"4";"4";"0";"6";"N";"0.53";"13.57";"None";"2.21";"2.21";"1";"MOL";"0";"31";"7";"4";"0";"453.2394";"-0.28";"NEUTRAL";"C23H36ClN3O4";"CC(C)[C@@H](NC(=O)NCC(C)(C)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1";"GTDPZONCGOCXOD-JPYJTQIMSA-N"
"CHEMBL4206119";"UPAMOSTAT";"MESUPRON|UPAMOSTAT|WX-671";"Small molecule";"2.0";"629.82";"4";"6";"4.34";"154.63";"7";"3";"1";"11";"N";"0.14";"8.24";"4.96";"4.85";"4.78";"2";"MOL";"0";"44";"11";"4";"2";"629.3247";"-0.89";"NEUTRAL";"C32H47N5O6S";"CCOC(=O)N1CCN(C(=O)[C@H](Cc2cccc(/C(N)=N\O)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1";"HUASEDVYRABWCV-NDEPHWFRSA-N"
"CHEMBL4650230";"SIMUFILAM";"C-0105|C0105|C0105M|Filora|PTI-125|PTI-910|SIMUFILAM";"Small molecule";"3.0";"259.35";"";"";"1.04";"35.58";"3";"1";"0";"2";"Y";"0.86";"None";"8.28";"1.43";"0.49";"1";"MOL";"0";"19";"4";"1";"0";"259.1685";"-0.38";"NEUTRAL";"C15H21N3O";"CN1CCC2(CC1)NCC(=O)N2Cc1ccccc1";"BSQPTZYKCAULBH-UHFFFAOYSA-N"
"CHEMBL501849";"SIMEPREVIR";"OLYSIO|SIMEPREVIR|TMC 435|TMC 435350|TMC-435|TMC-435350|TMC435|TMC435350";"Small molecule";"4.0";"749.96";"26";"270";"5.25";"156.89";"10";"2";"2";"8";"N";"0.29";"3.77";"1.60";"4.56";"3.61";"3";"MOL";"0";"52";"12";"2";"3";"749.2917";"-0.12";"ACID";"C38H47N5O7S2";"COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C";"JTZZSQYMACOLNN-VDWJNHBNSA-N"
"CHEMBL281764";"TABIMORELIN";"NN-703|NN703|NNC-26-0703|Tabimorelin";"Small molecule";"2.0";"528.70";"9";"16";"3.71";"95.74";"4";"2";"1";"11";"N";"0.37";"None";"10.33";"3.61";"0.93";"3";"MOL";"0";"39";"7";"3";"1";"528.3100";"0.27";"BASE";"C32H40N4O3";"CNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N";"WURGZWOTGMLDJP-ZCYANPAGSA-N"
"CHEMBL1201067";"BIPERIDEN LACTATE";"Akineton|BIPERIDEN LACTATE";"Small molecule";"4.0";"401.55";"";"";"3.96";"23.47";"2";"1";"0";"5";"N";"0.83";"13.82";"9.30";"3.54";"1.64";"1";"MOL";"0";"23";"2";"1";"0";"311.2249";"-0.28";"BASE";"C24H35NO4";"CC(O)C(=O)O.OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2";"GLPUBCPQWZZFNJ-UHFFFAOYSA-N"
"CHEMBL2103739";"EMEDASTINE DIFUMARATE";"AL-3432A|EMEDASTINE DIFUMARATE|EMEDASTINE FUMARATE|Emadine|KB-2413|LY-188695|LY188695|RAPIMINE";"Small molecule";"4.0";"534.57";"3";"11";"2.21";"33.53";"5";"0";"0";"5";"N";"0.79";"None";"8.66";"2.49";"1.21";"2";"MOL";"0";"22";"5";"0";"0";"302.2107";"-1.93";"BASE";"C25H34N4O9";"CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O";"FWLKKPKZQYVAFR-LVEZLNDCSA-N"
"CHEMBL4594353";"UNESBULIN";"BMI1 INHIBITOR PTC596|PTC 596|PTC-596|PTC596|UNESBULIN";"Small molecule";"2.0";"420.35";"";"";"4.75";"81.65";"6";"2";"0";"3";"N";"0.47";"None";"5.13";"4.98";"4.98";"4";"MOL";"0";"30";"6";"3";"0";"420.1122";"-1.54";"NEUTRAL";"C19H13F5N6";"Cc1nc2ccc(F)cc2n1-c1nc(N)c(F)c(Nc2ccc(C(F)(F)F)cc2)n1";"TWLWOOPCEXYVBE-UHFFFAOYSA-N"
"CHEMBL77517";"INDISULAM";"E-7070|E7070|INDISULAM";"Small molecule";"2.0";"385.85";"41";"331";"2.27";"122.12";"4";"3";"0";"4";"N";"0.64";"6.85";"None";"1.77";"1.26";"3";"MOL";"0";"24";"7";"4";"0";"384.9958";"-1.30";"NEUTRAL";"C14H12ClN3O4S2";"NS(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc3c(Cl)c[nH]c23)cc1";"SETFNECMODOHTO-UHFFFAOYSA-N"
"CHEMBL4297437";"ST-101";"ST-101|ST101|ZSET-1446";"Small molecule";"2.0";"236.27";"";"";"1.85";"32.67";"2";"0";"0";"0";"Y";"0.69";"None";"None";"1.84";"1.84";"1";"MOL";"0";"18";"3";"0";"0";"236.0950";"-0.01";"NEUTRAL";"C15H12N2O";"O=C1N=C2C=CC=CN2C12Cc1ccccc1C2";"QZWYXEBIQWJXAR-UHFFFAOYSA-N"
"CHEMBL2105967";"ADELMIDROL";"ADELMIDROL|NSC-27132";"Small molecule";"2.0";"274.36";"2";"4";"-0.07";"98.66";"4";"4";"0";"12";"N";"0.37";"None";"None";"-0.72";"-0.72";"0";"MOL";"0";"19";"6";"4";"0";"274.1893";"-0.16";"NEUTRAL";"C13H26N2O4";"O=C(CCCCCCCC(=O)NCCO)NCCO";"PAHZPHDAJQIETD-UHFFFAOYSA-N"
"CHEMBL189475";"LADARIXIN";"DF2156A|LADARIXIN|Ladarixin";"Small molecule";"3.0";"375.35";"19";"48";"1.09";"106.61";"6";"1";"0";"5";"N";"0.61";"4.00";"None";"2.04";"1.10";"1";"MOL";"0";"23";"7";"1";"0";"375.0058";"-0.67";"ACID";"C11H12F3NO6S2";"C[C@@H](C(=O)NS(C)(=O)=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1";"DDLPYOCJHQSVSZ-SSDOTTSWSA-N"
"CHEMBL3916243";"ATABECESTAT";"ATABECESTAT|JNJ-54861911|JNJ-54861911-AAA|RSC- 385896|RSC-385896";"Small molecule";"2.0";"367.41";"17";"124";"3.14";"104.16";"6";"2";"0";"3";"N";"0.87";"13.92";"7.13";"2.70";"2.52";"2";"MOL";"0";"26";"6";"3";"0";"367.0903";"-1.61";"NEUTRAL";"C18H14FN5OS";"C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C=CSC(N)=N1";"VLLFGVHGKLDDLW-SFHVURJKSA-N"
"CHEMBL3681419";"BASMISANIL";"BASMISANIL|RG-1662|RG1662|RO-5186582|RO5186582";"Small molecule";"2.0";"445.47";"9";"18";"2.63";"102.60";"7";"0";"0";"5";"N";"0.59";"None";"2.28";"1.62";"1.62";"3";"MOL";"0";"31";"8";"0";"0";"445.1108";"-2.13";"NEUTRAL";"C21H20FN3O5S";"Cc1onc(-c2ccc(F)cc2)c1COc1ccc(C(=O)N2CCS(=O)(=O)CC2)cn1";"VCGRFBXVSFAGGA-UHFFFAOYSA-N"
"CHEMBL1200597";"ETIDOCAINE HYDROCHLORIDE";"DURANEST|DURANEST HYDROCHLORIDE|ETIDOCAINE HCL|ETIDOCAINE HYDROCHLORIDE|W-19053";"Small molecule";"4.0";"312.89";"";"";"3.75";"32.34";"2";"1";"0";"7";"N";"0.82";"13.62";"8.59";"4.46";"3.25";"1";"MOL";"0";"20";"3";"1";"0";"276.2202";"-1.39";"BASE";"C17H29ClN2O";"CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C.Cl";"LMWQQUMMGGIGJQ-UHFFFAOYSA-N"
"CHEMBL31634";"BRIVUDINE";"BRIVUDIN|BRIVUDINE|BVDU|Bromovinyldeoxyuridine|NSC-633770|RP-101|RP101|ZOSTEX";"Small molecule";"2.0";"333.14";"81";"1401";"-0.46";"104.55";"6";"3";"0";"3";"N";"0.69";"9.74";"None";"-0.50";"-0.50";"1";"MOL";"0";"19";"7";"3";"0";"332.0008";"1.14";"NEUTRAL";"C11H13BrN2O5";"O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br";"ODZBBRURCPAEIQ-PIXDULNESA-N"
"CHEMBL1200899";"TYROPANOATE SODIUM";"Bilopaque|NSC-107434|SODIUM TYROPANOATE|TYROPANOATE SODIUM|WIN 8851-2|WIN-8851-2";"Small molecule";"4.0";"663.01";"";"";"4.89";"66.40";"2";"2";"1";"7";"N";"0.42";"2.52";"None";"6.21";"2.70";"1";"MOL";"0";"22";"4";"2";"1";"640.8421";"-0.11";"ACID";"C15H17I3NNaO3";"CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)[O-])c1I.[Na+]";"KTVKGXZZBQCBGD-UHFFFAOYSA-M"
"CHEMBL2105648";"PALOVAROTENE";"CLM-001|IPN-60120|IPN60120|PALOVAROTENE|Palovarotene|R-667|RG-667|RO-3300074|RO3300074|Sohonos";"Small molecule";"3.0";"414.55";"2";"4";"6.15";"55.12";"3";"1";"1";"5";"N";"0.51";"4.13";"2.07";"6.75";"3.66";"3";"MOL";"0";"31";"4";"1";"1";"414.2307";"-0.39";"ACID";"C27H30N2O2";"CC1(C)CCC(C)(C)c2cc(Cn3cccn3)c(/C=C/c3ccc(C(=O)O)cc3)cc21";"YTFHCXIPDIHOIA-DHZHZOJOSA-N"
"CHEMBL77622";"DOPEXAMINE";"DOPEXAMINE|FPL 60278|FPL-60278";"Small molecule";"4.0";"356.51";"6";"20";"3.62";"64.52";"4";"4";"0";"13";"N";"0.33";"10.71";"10.14";"2.98";"-0.96";"2";"MOL";"0";"26";"4";"4";"0";"356.2464";"0.23";"BASE";"C22H32N2O2";"Oc1ccc(CCNCCCCCCNCCc2ccccc2)cc1O";"RYBJORHCUPVNMB-UHFFFAOYSA-N"
"CHEMBL85398";"THIAZOLIDINEDIONE";"THIAZOLIDINEDIONE|Thiazolidine-2,4-Dione";"Small molecule";"3.0";"117.13";"14";"17";"-0.03";"46.17";"3";"1";"0";"0";"Y";"0.48";"6.36";"None";"-0.28";"-1.30";"0";"MOL";"0";"7";"3";"1";"0";"116.9884";"-0.25";"ACID";"C3H3NO2S";"O=C1CSC(=O)N1";"ZOBPZXTWZATXDG-UHFFFAOYSA-N"
"CHEMBL222460";"BMS-223131";"BMS-223131";"Small molecule";"2.0";"383.75";"10";"18";"4.11";"73.32";"3";"3";"0";"3";"N";"0.64";"8.46";"None";"3.61";"3.58";"3";"MOL";"0";"26";"4";"3";"0";"383.0536";"-0.34";"NEUTRAL";"C18H13ClF3NO3";"O=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2O)c1CCO";"QESHSZWKJULSAR-UHFFFAOYSA-N"
"CHEMBL488280";"PROPATYL NITRATE";"ETT-N|ETTN|Etrynit|PROPATYL NITRATE|PROPATYLNITRATE|WIN 9317|WIN-9317";"Small molecule";"3.0";"269.17";"3";"5";"0.01";"157.11";"9";"0";"0";"10";"N";"0.39";"None";"None";"1.08";"1.08";"0";"MOL";"0";"18";"12";"0";"1";"269.0495";"-0.32";"None";"C6H11N3O9";"CCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-]";"YZZCJYJBCUJISI-UHFFFAOYSA-N"
"CHEMBL1200991";"CARBENICILLIN INDANYL SODIUM";"CARBENICILLIN INDANYL SODIUM|CARINDACILLIN SODIUM|CARINDACILLIN SODIUM SALT|CP-15,464-2|CP-15464-2|Geocillin";"Small molecule";"4.0";"516.55";"1";"14";"2.50";"113.01";"6";"2";"0";"6";"N";"0.27";"3.29";"None";"3.63";"0.20";"2";"MOL";"0";"35";"8";"2";"0";"494.1512";"0.25";"ACID";"C26H25N2NaO6S";"CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+]";"QFWPXOXWAUAYAB-XZVIDJSISA-M"
"CHEMBL4650276";"SHR3680";"REZVILUTAMIDE|SHR3680";"Small molecule";"3.0";"479.48";"";"";"3.23";"97.03";"6";"2";"0";"6";"N";"0.61";"13.62";"None";"3.46";"3.46";"2";"MOL";"0";"33";"7";"2";"0";"479.1127";"-0.83";"NEUTRAL";"C22H20F3N3O4S";"CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(OC[C@@H](O)CO)cc1";"KRBMOYIWQCZVHA-INIZCTEOSA-N"
"CHEMBL112797";"SGS-742";"CGP-36742|LU-AE-58479|SGS 742|SGS-742|SGS742";"Small molecule";"2.0";"179.20";"21";"27";"1.41";"63.32";"2";"2";"0";"6";"N";"0.61";"1.92";"10.21";"-1.34";"-1.34";"0";"MOL";"0";"11";"3";"3";"0";"179.1075";"0.64";"ZWITTERION";"C7H18NO2P";"CCCCP(=O)(O)CCCN";"ONNMDRQRSGKZCN-UHFFFAOYSA-N"
"CHEMBL2105002";"ISOAMINILE";"2C-B-AN|DIMYRIL|ISOAMINILE|ISOAMINILE CITRATE|PEROCAN";"Small molecule";"4.0";"244.38";"2";"5";"3.44";"27.03";"2";"0";"0";"5";"N";"0.79";"None";"8.73";"3.63";"2.29";"1";"MOL";"0";"18";"2";"0";"0";"244.1939";"-0.37";"BASE";"C16H24N2";"CC(CC(C#N)(c1ccccc1)C(C)C)N(C)C";"WFLSCFISQHLEED-UHFFFAOYSA-N"
"CHEMBL1593906";"LEVOPROPOXYPHENE NAPSYLATE";"29866|LEVOPROPOXYPHENE NAPSILATE|LEVOPROPOXYPHENE NAPSYLATE|LEVOPROPOXYPHENE NAPSYLATE ANHYDROUS|LILLY 29866|LILLY-29866|LY-29866|Novrad";"Small molecule";"4.0";"547.72";"10";"14";"4.28";"29.54";"3";"0";"0";"8";"N";"0.67";"None";"9.52";"4.90";"2.80";"2";"MOL";"0";"25";"3";"0";"0";"339.2198";"-0.24";"BASE";"C32H37NO5S";"CCC(=O)O[C@@](Cc1ccccc1)(c1ccccc1)[C@@H](C)CN(C)C.O=S(=O)(O)c1ccc2ccccc2c1";"VZPXFHVJUUSVLH-VNJAQMQMSA-N"
"CHEMBL2105756";"TIVOZANIB HYDROCHLORIDE";"AV-951|FOTIVDA|TIVOZANIB HYDROCHLORIDE|TIVOZANIB HYDROCHLORIDE MONOHYDRATE";"Small molecule";"4.0";"509.35";"";"";"5.64";"107.74";"7";"2";"1";"6";"N";"0.39";"8.27";"5.89";"4.22";"4.16";"4";"MOL";"0";"32";"9";"2";"1";"454.1044";"-1.57";"NEUTRAL";"C22H22Cl2N4O6";"COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC.Cl.O";"RQXMKRRBJITKRN-UHFFFAOYSA-N"
"CHEMBL3707266";"RIBOCICLIB SUCCINATE";"BIROCICLIB|KISQALI|LEE-011-BBA|LEE011-BBA|RIBOCICLIB SUCCINATE";"Small molecule";"4.0";"552.64";"";"";"2.80";"91.21";"8";"2";"0";"5";"N";"0.64";"11.57";"8.86";"2.38";"0.91";"3";"MOL";"0";"32";"9";"2";"0";"434.2543";"-1.43";"BASE";"C27H36N8O5";"CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1.O=C(O)CCC(=O)O";"NHANOMFABJQAAH-UHFFFAOYSA-N"
"CHEMBL430488";"TALVIRALINE";"HBY 097|HBY-097|TALVIRALINE";"Small molecule";"2.0";"340.47";"1";"1";"3.53";"50.80";"5";"1";"0";"4";"N";"0.85";"8.31";"None";"3.14";"3.10";"1";"MOL";"0";"22";"5";"1";"0";"340.0915";"-0.58";"NEUTRAL";"C15H20N2O3S2";"COc1ccc2c(c1)N(C(=O)OC(C)C)[C@@H](CSC)C(=S)N2";"GWKIPRVERALPRD-ZDUSSCGKSA-N"
"CHEMBL1255840";"NEBOGLAMINE";"CR2249|NEBOSTINEL|Neboglamine|XY-2401";"Small molecule";"2.0";"256.35";"6";"8";"1.26";"92.42";"3";"3";"0";"5";"N";"0.69";"4.22";"8.45";"-1.39";"-1.42";"0";"MOL";"0";"18";"5";"4";"0";"256.1787";"0.67";"ACID";"C13H24N2O3";"CC1(C)CCC(NC(=O)[C@@H](N)CCC(=O)O)CC1";"VCRGLZYPNNAVRP-JTQLQIEISA-N"
"CHEMBL1756";"ESTRAMUSTINE PHOSPHATE";"ESTRACYT|ESTRAMUSTINE 17-(DIHYDROGEN PHOSPHATE)|ESTRAMUSTINE PHOSPHATE|Estramustine phosphate|LS 299|LS-299|NSC-89199";"Small molecule";"4.0";"520.39";"10";"31";"5.30";"96.30";"4";"2";"2";"7";"N";"0.37";"1.86";"None";"4.98";"1.97";"1";"MOL";"0";"33";"7";"2";"2";"519.1344";"1.07";"ACID";"C23H32Cl2NO6P";"C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O";"ADFOJJHRTBFFOF-RBRWEJTLSA-N"
"CHEMBL3916717";"SELONSERTIB";"GS-4997|SELONSERTIB";"Small molecule";"3.0";"445.50";"114";"210";"4.68";"90.52";"7";"1";"0";"6";"N";"0.47";"13.86";"5.75";"4.10";"4.09";"4";"MOL";"0";"33";"8";"1";"0";"445.2026";"-1.79";"NEUTRAL";"C24H24FN7O";"Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1";"YIDDLAAKOYYGJG-UHFFFAOYSA-N"
"CHEMBL3305985";"ALCURONIUM";"ALCURONIUM|ALCURONIUM CATION|ALCURONIUM ION|DIALLYLNORTOXIFERINE|N,N'-DIALLYLNORTOXIFERINIUM";"Small molecule";"4.0";"666.91";"2";"2";"5.48";"46.94";"4";"2";"2";"6";"N";"0.32";"None";"1.52";"-4.27";"-4.27";"2";"MOL";"0";"50";"6";"2";"2";"666.3923";"1.20";"NEUTRAL";"C44H50N4O2+2";"C=CC[N@@+]12CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(CC=C)C/C7=C/CO)c7ccccc7N(/C=C(/[C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69";"MUQUYTSLDVKIOF-CHJKCJHBSA-N"
"CHEMBL218227";"S-1360";"GSK-S-1360|GW-810781|GW810781|S 1360|S-1360";"Small molecule";"2.0";"313.29";"7";"24";"2.91";"92.01";"5";"2";"0";"5";"N";"0.43";"4.13";"0.90";"2.22";"0.06";"3";"MOL";"0";"23";"6";"2";"0";"313.0863";"-0.86";"ACID";"C16H12FN3O3";"O=C(/C=C(\O)c1nc[nH]n1)c1ccc(Cc2ccc(F)cc2)o1";"HFHDGHOGHWXXDT-ZSOIEALJSA-N"
"CHEMBL2107359";"PAFURAMIDINE MALEATE";"DB-289|DB289|PAFURAMIDINE MALEATE";"Small molecule";"3.0";"480.48";"";"";"3.57";"103.36";"5";"4";"0";"6";"N";"0.30";"None";"8.83";"2.97";"0.68";"3";"MOL";"0";"27";"7";"4";"0";"364.1535";"-0.23";"BASE";"C24H24N4O7";"CONC(=N)c1ccc(-c2ccc(-c3ccc(C(=N)NOC)cc3)o2)cc1.O=C(O)/C=C\C(=O)O";"SWMNGXODFOCPKQ-BTJKTKAUSA-N"
"CHEMBL2105872";"IBUTAMOREN MESYLATE";"IBUTAMOREN MESILATE|IBUTAMOREN MESYLATE|MK-0677|MK-677";"Small molecule";"2.0";"624.78";"28";"70";"1.77";"122.04";"6";"2";"1";"8";"N";"0.54";"11.89";"8.34";"0.68";"-0.30";"2";"MOL";"0";"37";"9";"3";"1";"528.2406";"-0.75";"NEUTRAL";"C28H40N4O8S2";"CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12.CS(=O)(=O)O";"DUGMCDWNXXFHDE-VZYDHVRKSA-N"
"CHEMBL1909288";"TRIACETYLDIPHENOLISATIN";"PHENISATIN|TRIACETYLDIPHENOLISATIN|TRISATIN";"Small molecule";"4.0";"443.46";"2";"4";"3.76";"89.98";"6";"0";"0";"4";"N";"0.45";"None";"None";"3.28";"3.28";"3";"MOL";"0";"33";"7";"0";"0";"443.1369";"-0.04";"NEUTRAL";"C26H21NO6";"CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)N(C(C)=O)c3ccccc32)cc1";"JPGUEMQIAGJQSJ-UHFFFAOYSA-N"
"CHEMBL2364605";"CEBRANOPADOL";"CEBRANOPADOL|Cebranopadol|GRT-6005|GRT6005";"Small molecule";"3.0";"378.49";"4";"11";"5.11";"28.26";"2";"1";"1";"2";"N";"0.67";"None";"9.92";"4.74";"2.27";"3";"MOL";"0";"28";"3";"1";"1";"378.2107";"-0.05";"BASE";"C24H27FN2O";"CN(C)[C@]1(c2ccccc2)CC[C@]2(CC1)OCCc1c3cc(F)ccc3[nH]c12";"CSMVOZKEWSOFER-RQNOJGIXSA-N"
"CHEMBL4297534";"GLASDEGIB MALEATE";"DAURISMO|GLASDEGIB MALEATE|PF-04449913 MALEATE";"Small molecule";"4.0";"490.52";"";"";"3.39";"96.84";"4";"3";"0";"3";"N";"0.65";"11.39";"6.67";"2.28";"2.21";"3";"MOL";"0";"28";"7";"3";"0";"374.1855";"-1.66";"NEUTRAL";"C25H26N6O5";"CN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1.O=C(O)/C=C\C(=O)O";"VJCVKWFBWAVYOC-UIXXXISESA-N"
"CHEMBL1571863";"ISOCONAZOLE";"ISOCONAZOLE|ISOCONAZOLE NITRATE|MICONAZOLE 2,6-ISOMER|R 15,454|R-15,454|R-15,454 [AS NITRATE SALT]|R-15454|TRAVOGYN";"Small molecule";"4.0";"416.13";"31";"69";"6.45";"27.05";"3";"0";"1";"6";"N";"0.46";"None";"6.48";"5.96";"5.92";"3";"MOL";"0";"25";"3";"0";"1";"413.9860";"-0.98";"NEUTRAL";"C18H14Cl4N2O";"Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1";"MPIPASJGOJYODL-UHFFFAOYSA-N"
"CHEMBL4297653";"BARIUM";"BARIUM";"Small molecule";"3.0";"137.33";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"137.9052";"None";"None";"Ba";"[Ba]";"DSAJWYNOEDNPEQ-UHFFFAOYSA-N"
"CHEMBL778";"DEXMEDETOMIDINE";"DEXMEDETOMIDINE|Dexmedetomidine|MEDETOMIDINE, (S)-|MPV-1440|Precedex";"Small molecule";"4.0";"200.28";"27";"74";"3.18";"28.68";"1";"1";"0";"2";"N";"0.79";"None";"6.54";"3.39";"3.34";"2";"MOL";"0";"15";"2";"1";"0";"200.1313";"-0.44";"NEUTRAL";"C13H16N2";"Cc1cccc([C@H](C)c2c[nH]cn2)c1C";"CUHVIMMYOGQXCV-NSHDSACASA-N"
"CHEMBL1477036";"DOCUSATE";"DIOCTO|DOCUSATE|DOCUSATES|SPOLION 8";"Small molecule";"4.0";"422.58";"11";"41";"4.15";"106.97";"6";"1";"0";"16";"N";"0.29";"-0.75";"None";"5.24";"2.86";"0";"MOL";"0";"28";"7";"1";"0";"422.2338";"0.50";"ACID";"C20H38O7S";"CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O";"HNSDLXPSAYFUHK-UHFFFAOYSA-N"
"CHEMBL403989";"TG100-801";"TG100-801";"Small molecule";"2.0";"580.09";"286";"318";"7.09";"89.47";"8";"1";"2";"9";"N";"0.15";"13.33";"9.03";"7.64";"6.01";"5";"MOL";"0";"42";"8";"1";"2";"579.2037";"-1.17";"BASE";"C33H30ClN5O3";"Cc1cc(-c2cc(OC(=O)c3ccccc3)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12";"JMGXJHWTVBGOKG-UHFFFAOYSA-N"
"CHEMBL615";"PENICILLIN V";"DISTAQUAINE V|PENICILLIN PHENOXYMETHYL|PENICILLIN V|PHENOMYCILLINE|PHENOXYMETHYLPENICILLIN|PHENOXYMETHYLPENICILLINUM|Penapar-VK|Penicillin-VK|V-Cillin|VEBECILLIN|Veetids";"Small molecule";"4.0";"350.40";"46";"239";"0.70";"95.94";"5";"2";"0";"5";"N";"0.76";"3.39";"None";"0.76";"-2.64";"1";"MOL";"0";"24";"7";"2";"0";"350.0936";"0.07";"ACID";"C16H18N2O5S";"CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O";"BPLBGHOLXOTWMN-MBNYWOFBSA-N"
"CHEMBL4594272";"BEROTRALSTAT HYDROCHLORIDE";"BCX7353.2HCl|BEROTRALSTAT DIHYDROCHLORIDE|BEROTRALSTAT HYDROCHLORIDE|ORLADEYO";"Small molecule";"4.0";"635.49";"";"";"5.70";"108.76";"6";"3";"2";"9";"N";"0.23";"13.35";"9.29";"5.58";"2.83";"4";"MOL";"0";"41";"7";"4";"2";"562.2104";"-1.71";"BASE";"C30H28Cl2F4N6O";"Cl.Cl.N#Cc1cccc(C(NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1";"XFZLBLTUANGZBD-UHFFFAOYSA-N"
"CHEMBL3301601";"VERUBECESTAT";"MK-8931|SCH 900931|SCH-900931|SCH900931|VERUBECESTAT";"Small molecule";"3.0";"409.42";"14";"53";"1.42";"117.75";"6";"2";"0";"3";"N";"0.79";"13.85";"5.68";"1.23";"1.22";"2";"MOL";"0";"28";"8";"3";"0";"409.1020";"-1.48";"NEUTRAL";"C17H17F2N5O3S";"CN1C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CS1(=O)=O";"YHYKUSGACIYRML-KRWDZBQOSA-N"
"CHEMBL4303060";"MELPHALAN FLUFENAMIDE";"J 1 (PRODRUG)|J-1 (PRODRUG)|J1|MELPHALAN FLUFENAMIDE|Melflufen|PRODRUG J 1|PRODRUG J-1";"Small molecule";"4.0";"498.43";"1";"2";"3.27";"84.66";"5";"2";"0";"13";"N";"0.33";"12.11";"8.07";"4.28";"3.52";"2";"MOL";"0";"33";"6";"3";"0";"497.1648";"-0.55";"NEUTRAL";"C24H30Cl2FN3O3";"CCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](N)Cc1ccc(N(CCCl)CCCl)cc1";"YQZNKYXGZSVEHI-VXKWHMMOSA-N"
"CHEMBL3989927";"IBERDOMIDE";"CC-220|IBERDOMIDE";"Small molecule";"3.0";"449.51";"13";"46";"1.86";"88.18";"6";"1";"0";"6";"N";"0.68";"11.61";"6.91";"1.41";"1.29";"2";"MOL";"0";"33";"8";"1";"0";"449.1951";"-0.54";"NEUTRAL";"C25H27N3O5";"O=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCOCC5)cc4)cccc3C2=O)C(=O)N1";"IXZOHGPZAQLIBH-NRFANRHFSA-N"
"CHEMBL2105675";"TAFAMIDIS MEGLUMINE";"FX-1006A|TAFAMIDIS MEGLUMINE|VYNDAQEL";"Small molecule";"4.0";"503.34";"2";"2";"4.50";"63.33";"3";"1";"0";"2";"N";"0.76";"3.60";"None";"4.21";"0.87";"3";"MOL";"0";"20";"4";"1";"0";"306.9803";"-1.27";"ACID";"C21H24Cl2N2O8";"CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1";"DQJDBUPLRMRBAB-WZTVWXICSA-N"
"CHEMBL2107062";"PHENETURIDE";"ACETYLPHENETURIDE|BENURIDE|DL-PHENETURIDE|ETHYLPHENACEMIDE|LABURIDE|LIRCAPYL|M-551|PHENETURIDE|PHENURIDE";"Small molecule";"4.0";"206.25";"3";"21";"1.38";"72.19";"2";"2";"0";"3";"N";"0.78";"11.71";"None";"1.45";"1.45";"1";"MOL";"0";"15";"4";"3";"0";"206.1055";"-0.99";"NEUTRAL";"C11H14N2O2";"CCC(C(=O)NC(N)=O)c1ccccc1";"AJOQSQHYDOFIOX-UHFFFAOYSA-N"
"CHEMBL1908376";"SEOCALCITOL";"CB-1089|EB-1089|SEOCALCITOL|seocalcitol";"Small molecule";"3.0";"454.70";"19";"53";"6.43";"60.69";"3";"3";"1";"7";"N";"0.39";"None";"None";"5.27";"5.27";"0";"MOL";"0";"33";"3";"3";"1";"454.3447";"2.57";"NEUTRAL";"C30H46O3";"C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/C=C/C(O)(CC)CC)CC[C@@H]23)C[C@@H](O)C[C@@H]1O";"LVLLALCJVJNGQQ-SEODYNFXSA-N"
"CHEMBL996";"CEFOXITIN";"CEFOXITIN|Cefoxitin|Cenomycin|J01DC01|Mefoxin|Mefoxitin";"Small molecule";"4.0";"427.46";"155";"1936";"0.10";"148.26";"8";"3";"0";"7";"N";"0.41";"3.39";"None";"0.29";"-3.12";"1";"MOL";"0";"28";"10";"4";"0";"427.0508";"-0.15";"ACID";"C16H17N3O7S2";"CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21";"WZOZEZRFJCJXNZ-ZBFHGGJFSA-N"
"CHEMBL191413";"REPARIXIN";"DF 1681Y|DF-1681Y|DF1681Y|REPARIXIN|REPERTAXIN|Reparixin";"Small molecule";"3.0";"283.39";"37";"132";"2.06";"63.24";"3";"1";"0";"5";"N";"0.90";"4.00";"None";"2.52";"1.58";"1";"MOL";"0";"19";"4";"1";"0";"283.1242";"-0.58";"ACID";"C14H21NO3S";"CC(C)Cc1ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc1";"KQDRVXQXKZXMHP-LLVKDONJSA-N"
"CHEMBL483465";"ELRAGLUSIB";"9 ING 41|9-ING-41|ELRAGLUSIB";"Small molecule";"2.0";"404.35";"4";"7";"3.36";"82.70";"6";"1";"0";"2";"N";"0.52";"9.86";"None";"2.95";"2.95";"4";"MOL";"0";"30";"7";"1";"0";"404.0808";"-0.19";"NEUTRAL";"C22H13FN2O5";"Cn1cc(C2=C(c3coc4ccc(F)cc34)C(=O)NC2=O)c2cc3c(cc21)OCO3";"FARXPFGGGGLENU-UHFFFAOYSA-N"
"CHEMBL15413";"FLOMOXEF";"FLOMOXEF|FLOMOXEF SODIUM";"Small molecule";"3.0";"496.47";"16";"82";"-1.29";"169.00";"12";"3";"1";"11";"N";"0.19";"3.08";"None";"-0.11";"-3.57";"1";"MOL";"0";"32";"13";"3";"1";"496.0646";"-1.06";"ACID";"C15H18F2N6O7S2";"CO[C@@]1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)CO[C@@H]21";"UHRBTBZOWWGKMK-DOMZBBRYSA-N"
"CHEMBL4105630";"ZURANOLONE";"S-812217|SAGE-217|SGE-797|ZURANOLONE";"Small molecule";"3.0";"409.57";"31";"48";"4.34";"78.91";"5";"1";"0";"3";"N";"0.81";"None";"1.36";"3.93";"3.93";"1";"MOL";"0";"30";"5";"1";"0";"409.2729";"0.80";"NEUTRAL";"C25H35N3O2";"C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cc(C#N)cn4)CC[C@@H]32)C1";"HARRKNSQXBRBGZ-GVKWWOCJSA-N"
"CHEMBL4594383";"PAFOLACIANINE SODIUM";"CYTALUX|OTL 0038 SODIUM|OTL 38 SODIUM|OTL-0038 SODIUM|OTL-38 SODIUM|OTL0038 SODIUM|OTL38 SODIUM|PAFOLACIANINE SODIUM|PAFOLACIANINE TETRASODIUM";"Small molecule";"4.0";"1414.45";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1325.3538";"None";"None";"C61H63N9Na4O17S4";"CC1(C)C(/C=C/C2=C(Oc3ccc(C[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)[O-])cc3)/C(=C/C=C3\N(CCCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+].[Na+].[Na+]";"LRVBSDMJFVZFHH-NFVAJSDSSA-J"
"CHEMBL3707260";"SODIUM FOLINATE";"DISODIUM FOLINATE|FOLINIC ACID DISODIUM|LEUCOVORIN SODIUM|ONCOFOLIC|SODIUM FOLINATE";"Small molecule";"3.0";"517.41";"";"";"-0.73";"219.84";"9";"7";"1";"10";"N";"0.21";"2.55";"4.67";"-3.76";"-8.79";"2";"MOL";"0";"34";"14";"8";"2";"473.1659";"0.20";"ACID";"C20H21N7Na2O7";"Nc1nc(O)c2c(n1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O.[Na+].[Na+]";"FSDMNNPYPVJNAT-RIWFDJIXSA-L"
"CHEMBL2110848";"LACHESINE";"LACHESINE CATION|LACHESINE ION";"Small molecule";"4.0";"328.43";"";"";"2.56";"46.53";"3";"1";"0";"7";"N";"0.63";"11.05";"None";"-1.08";"-1.08";"2";"MOL";"0";"24";"4";"1";"0";"328.1907";"-0.11";"NEUTRAL";"C20H26NO3+";"CC[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1";"XRJIGJFEKPXBTD-UHFFFAOYSA-N"
"CHEMBL4297483";"NAVAFENTEROL";"AZD 8871|AZD-8871|AZD8871|LAS-191351|LAS191351|NAVAFENTEROL";"Small molecule";"2.0";"742.92";"2";"2";"5.04";"165.83";"13";"5";"3";"14";"N";"0.10";"8.63";"10.82";"3.38";"1.08";"6";"MOL";"0";"52";"12";"5";"3";"742.2607";"-0.87";"BASE";"C38H42N6O6S2";"CN(CCCn1nnc2cc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)ccc21)[C@H]1CC[C@H](OC(=O)C(O)(c2cccs2)c2cccs2)CC1";"ZNKWRAKPQQZLNX-ZDQHWEPJSA-N"
"CHEMBL1201290";"POTASSIUM";"POTASSIUM";"Small molecule";"3.0";"39.10";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"38.9637";"None";"None";"K";"[K]";"ZLMJMSJWJFRBEC-UHFFFAOYSA-N"
"CHEMBL1908305";"SULOPENEM";"CP-70,429|CP-70429|SULOPENEM";"Small molecule";"3.0";"349.46";"43";"167";"0.41";"100.90";"6";"2";"0";"4";"N";"0.56";"3.65";"None";"-1.32";"-4.65";"0";"MOL";"0";"21";"6";"2";"0";"349.0112";"0.35";"ACID";"C12H15NO5S3";"C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3CC[S@@+]([O-])C3)S[C@H]12";"FLSUCZWOEMTFAQ-PRBGKLEPSA-N"
"CHEMBL2364617";"MACIMORELIN ACETATE";"ARD 07|D-87575|EP 1572|MACIMORELIN ACETATE|Macrilen";"Small molecule";"4.0";"534.62";"";"";"1.84";"144.90";"4";"6";"1";"10";"N";"0.15";"12.40";"8.34";"1.67";"0.69";"4";"MOL";"0";"35";"9";"7";"1";"474.2379";"-0.04";"NEUTRAL";"C28H34N6O5";"CC(=O)O.CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC=O";"WVDSKQXKCDZXLH-OHIDFYLOSA-N"
"CHEMBL119625";"ZONAMPANEL";"YM 872|YM 872 ANHYDROUS|YM-872|YM-872 ANHYDROUS|YM872|YM872 ANHYDROUS|ZONAMPANEL|ZONAMPANEL ANHYDROUS|ZONAMPANEL MONOHYDRATE";"Small molecule";"2.0";"331.24";"10";"22";"-0.13";"153.12";"8";"2";"0";"4";"N";"0.38";"3.03";"5.95";"-1.12";"-2.58";"3";"MOL";"0";"24";"11";"2";"1";"331.0553";"-1.59";"ACID";"C13H9N5O6";"O=C(O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccnc3)cc21";"SPXYHZRWPRQLNS-UHFFFAOYSA-N"
"CHEMBL1201341";"ECHOTHIOPHATE";"ECHOTHIOPHATE CATION|ECHOTHIOPHATE ION|ECOTHIOPATE|ECOTHIOPATE CATION|Echothiophate";"Small molecule";"4.0";"256.33";"1";"14";"2.61";"35.53";"4";"0";"0";"8";"N";"0.49";"None";"None";"-3.05";"-3.05";"0";"MOL";"0";"15";"4";"0";"0";"256.1131";"0.29";"None";"C9H23NO3PS+";"CCOP(=O)(OCC)SCC[N+](C)(C)C";"BJOLKYGKSZKIGU-UHFFFAOYSA-N"
"CHEMBL4297400";"MB-07803";"MB 07803|MB-07803|MB07803";"Small molecule";"2.0";"556.62";"";"";"3.90";"162.85";"10";"3";"1";"11";"N";"0.21";"None";"1.91";"2.71";"2.71";"2";"MOL";"0";"37";"11";"4";"2";"556.2121";"-0.50";"NEUTRAL";"C24H37N4O7PS";"CCOC(=O)C(C)(C)NP(=O)(NC(C)(C)C(=O)OCC)c1ccc(-c2nc(N)sc2C(=O)C(C)(C)C)o1";"CTKZZUXRWBCFEI-UHFFFAOYSA-N"
"CHEMBL1767164";"GSK-1004723";"GSK-1004723|GSK1004723";"Small molecule";"2.0";"641.30";"23";"53";"7.77";"50.60";"6";"0";"2";"14";"N";"0.13";"None";"9.79";"8.10";"4.42";"4";"MOL";"0";"46";"6";"0";"2";"640.3544";"-1.04";"BASE";"C39H49ClN4O2";"O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C[C@H]1CCCN1CCCCc1ccc(OCCCN2CCCCCC2)cc1";"YANGEESWIGIKOP-UUWRZZSWSA-N"
"CHEMBL1366933";"ESMIRTAZAPINE";"(S)-6-AZAMIANSERIN|(S)-MIRTAZAPINE|(S)-ORG 3770|ESMIRTAZAPINE|MIRTAZAPINE, (S)-|ORG-44-20";"Small molecule";"3.0";"265.36";"";"";"2.48";"19.37";"3";"0";"0";"0";"Y";"0.73";"None";"6.67";"3.21";"3.13";"2";"MOL";"0";"20";"3";"0";"0";"265.1579";"-0.78";"NEUTRAL";"C17H19N3";"CN1CCN2c3ncccc3Cc3ccccc3[C@H]2C1";"RONZAEMNMFQXRA-MRXNPFEDSA-N"
"CHEMBL4066936";"VERICIGUAT";"BAY 1021189|BAY-1021189|MK-1242|VERICIGUAT|VERQUVO";"Small molecule";"4.0";"426.39";"17";"50";"2.56";"146.86";"9";"3";"0";"4";"N";"0.45";"11.84";"3.53";"2.99";"2.99";"4";"MOL";"0";"31";"10";"5";"0";"426.1364";"-1.66";"NEUTRAL";"C19H16F2N8O2";"COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N";"QZFHIXARHDBPBY-UHFFFAOYSA-N"
"CHEMBL3545369";"EPACADOSTAT";"EPACADOSTAT|INCB-024360|INCB024360";"Small molecule";"3.0";"438.24";"41";"318";"0.42";"167.76";"8";"5";"0";"7";"N";"0.14";"5.60";"None";"0.09";"-1.61";"2";"MOL";"0";"25";"11";"6";"2";"436.9917";"-2.04";"ACID";"C11H13BrFN7O4S";"NS(=O)(=O)NCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1";"FBKMWOJEPMPVTQ-UHFFFAOYSA-N"
"CHEMBL3092995";"JNJ-26489112";"JNJ-26489112";"Small molecule";"2.0";"278.72";"20";"75";"0.27";"90.65";"4";"2";"0";"3";"N";"0.83";"10.21";"None";"0.21";"0.21";"1";"MOL";"0";"17";"6";"3";"0";"278.0128";"-1.03";"NEUTRAL";"C9H11ClN2O4S";"NS(=O)(=O)NC[C@H]1COc2cc(Cl)ccc2O1";"KXSAIQPPGSSNKX-ZETCQYMHSA-N"
"CHEMBL3900409";"BRENSOCATIB";"AZD 7986|AZD-7986|AZD7986|BRENSOCATIB|INS-1007|INS1007";"Small molecule";"3.0";"420.47";"21";"80";"1.73";"109.29";"7";"2";"0";"5";"N";"0.65";"11.64";"8.97";"1.39";"-0.19";"3";"MOL";"0";"31";"8";"2";"0";"420.1798";"-0.72";"BASE";"C23H24N4O4";"Cn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCCCO4)cc3)cc21";"AEXFXNFMSAAELR-RXVVDRJESA-N"
"CHEMBL1201317";"TRICLOFOS";"NEGUVON|TRI-BETA-CHLOROETHYLPHOSPHATE|TRICLOFOS|Triclofos";"Small molecule";"4.0";"229.38";"";"";"1.47";"66.76";"2";"2";"0";"2";"N";"0.56";"1.17";"None";"0.93";"-2.65";"0";"MOL";"0";"10";"4";"2";"0";"227.8913";"0.78";"ACID";"C2H4Cl3O4P";"O=P(O)(O)OCC(Cl)(Cl)Cl";"YYQRGCZGSFRBAM-UHFFFAOYSA-N"
"CHEMBL4297209";"DEFERITAZOLE MAGNESIUM";"DEFERITAZOLE MAGNESIUM|FBS-0701 MAGNESIUM|FBS0701 MAGNESIUM|FBS0701, SPD602|SPD-602 MAGNESIUM|SSP-004184AQ";"Small molecule";"2.0";"439.77";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"439.1151";"None";"None";"C18H25MgNO8S";"COCCOCCOCCOc1cccc(C2=N[C@@](C)(C(=O)[O-])CS2)c1O.O[Mg+]";"MVAWDZLMOYASSX-JPKZNVRTSA-L"
"CHEMBL2105845";"VALOMACICLOVIR STEARATE";"A-174606.0|ABT-606|MIV 606|MIV-606|VALOMACICLOVIR STEARATE";"Small molecule";"2.0";"618.86";"";"";"6.04";"168.21";"10";"3";"2";"25";"N";"0.09";"10.17";"7.48";"6.72";"6.38";"2";"MOL";"0";"44";"11";"5";"3";"618.4469";"0.21";"NEUTRAL";"C33H58N6O5";"CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CCOC(=O)[C@@H](N)C(C)C)Cn1cnc2c(=O)[nH]c(N)nc21";"ACBSZTQIFTYFGH-IAPPQJPRSA-N"
"CHEMBL3659477";"VAROGLUTAMSTAT";"PQ-912|PQ912|VAROGLUTAMSTAT";"Small molecule";"2.0";"336.39";"1";"2";"3.62";"70.25";"3";"2";"0";"5";"N";"0.75";"12.19";"5.65";"2.59";"2.58";"3";"MOL";"0";"25";"6";"2";"0";"336.1586";"-0.97";"NEUTRAL";"C19H20N4O2";"CCCOc1ccc([C@H]2CNC(=O)N2c2ccc3[nH]cnc3c2)cc1";"XHIKZWOEFZENIX-GOSISDBHSA-N"
"CHEMBL4567446";"CLESACOSTAT";"CLESACOSTAT|PF-05221304|PF05221304";"Small molecule";"2.0";"502.57";"32";"89";"4.28";"114.62";"7";"1";"1";"5";"N";"0.55";"3.93";"1.66";"3.22";"0.02";"3";"MOL";"0";"37";"9";"1";"1";"502.2216";"-0.95";"ACID";"C28H30N4O5";"COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(cnn2C(C)C)C3)cc(-c2ccc(C(=O)O)cc2)n1";"LXZMHBHEXAELHH-UHFFFAOYSA-N"
"CHEMBL2103858";"NARONAPRIDE";"ATI-7505|NARONAPRIDE|Naronapride";"Small molecule";"2.0";"537.10";"";"";"2.95";"106.36";"8";"2";"1";"11";"N";"0.25";"None";"9.26";"2.06";"-1.07";"1";"MOL";"0";"37";"9";"3";"1";"536.2765";"-0.23";"BASE";"C27H41ClN4O5";"COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCCCC(=O)O[C@H]2CN3CCC2CC3)C[C@@H]1OC";"VGDDOIZXGFJDRC-VJTSUQJLSA-N"
"CHEMBL1200424";"PENTETATE ZINC TRISODIUM";"KELAZIN|PENTETATE ZINC TRISODIUM|Pentetate Zinc Trisodium|TRISODIUM ZINC DTPA|ZINC TRISODIUM PENTETATE|ZINC-DTPA";"Small molecule";"4.0";"522.67";"";"";"-2.68";"196.22";"8";"5";"0";"16";"N";"0.18";"0.54";"10.62";"-6.27";"-17.92";"0";"MOL";"0";"27";"13";"5";"1";"393.1383";"-0.31";"ZWITTERION";"C14H18N3Na3O10Zn";"O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Zn+2]";"HVASDHJNLYRZEA-UHFFFAOYSA-I"
"CHEMBL4297329";"TAS-117";"PIFUSERTIB|TAS 117|TAS-117";"Small molecule";"2.0";"424.50";"";"";"4.33";"86.19";"6";"2";"0";"3";"N";"0.51";"None";"9.06";"2.97";"1.32";"4";"MOL";"0";"32";"6";"3";"0";"424.1899";"-0.24";"BASE";"C26H24N4O2";"C[C@]1(O)C[C@@](N)(c2ccc(-c3nc4n(c3-c3ccccc3)COc3ccncc3-4)cc2)C1";"AIFGVDXMHWGOGJ-DIVCQZSQSA-N"
"CHEMBL2107792";"VALATEGRAST";"R-411 FREE BASE|R411 FREE BASE|RO-0272441|RO0272441|VALATEGRAST";"Small molecule";"2.0";"604.96";"";"";"6.43";"87.74";"5";"2";"2";"12";"N";"0.23";"13.87";"8.96";"7.05";"5.48";"3";"MOL";"0";"40";"7";"2";"2";"603.1458";"-1.00";"BASE";"C30H32Cl3N3O4";"CCN(CC)CCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)c1c(C)cccc1Cl";"VZVNFRFMDNFPOM-VWLOTQADSA-N"
"CHEMBL3989689";"SQUALAMINE LACTATE";"MSI-1256F|SQUALAMINE LACTATE|SQUALAMINE LACTATE HYDRATE";"Small molecule";"3.0";"736.07";"";"";"5.55";"133.91";"7";"5";"2";"16";"N";"0.11";"-1.26";"10.89";"3.24";"-0.17";"0";"MOL";"0";"43";"8";"6";"3";"627.4645";"1.92";"ZWITTERION";"C37H73N3O9S";"CC(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@@H](NCCCNCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O.C[C@H](O)C(=O)O.O";"ZPYIELFRIYUVQP-BHBJEIPNSA-N"
"CHEMBL3833409";"HYDROTALCITE";"HYDROTALCITE";"Small molecule";"4.0";"531.91";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"529.9019";"None";"None";"CH16Al2Mg6O19";"O=C([O-])[O-].[Al+3].[Al+3].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-]";"GDVKFRBCXAPAQJ-UHFFFAOYSA-A"
"CHEMBL1713";"CHLORPROMAZINE HYDROCHLORIDE";"CHLORACTIL|CHLORAZINE|CHLORPROMAZINE HCL|CHLORPROMAZINE HYDROCHLORIDE|CHLORPROMAZINE HYDROCHLORIDE INTENSOL|CHLORPROMAZINI HYDROCHLORIDUM|Chlorpromazine Hydrochloride|KLORPROMAN|LARGACTIL|LARGACTIL FTE|MARAZINE|NCI-C05210|NORCOZINE|NSC-17479|PROMAPAR|RIMAZINE|Sonazine|Thorazine";"Small molecule";"4.0";"355.33";"74";"177";"4.89";"6.48";"3";"0";"0";"4";"N";"0.79";"None";"9.20";"4.54";"2.74";"2";"MOL";"0";"21";"2";"0";"0";"318.0957";"-1.54";"BASE";"C17H20Cl2N2S";"CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21.Cl";"FBSMERQALIEGJT-UHFFFAOYSA-N"
"CHEMBL553204";"ICARIIN";"EPIMEDII HERBA ICARIIN|ICARIIN";"Small molecule";"3.0";"676.67";"19";"26";"0.07";"238.20";"15";"8";"3";"9";"N";"0.14";"7.07";"None";"0.81";"0.32";"3";"MOL";"0";"48";"15";"8";"3";"676.2367";"1.96";"NEUTRAL";"C33H40O15";"COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1";"TZJALUIVHRYQQB-XLRXWWTNSA-N"
"CHEMBL36";"PYRIMETHAMINE";"CHLORIDINE|Chloridin|Daraprim|GNF-PF-5586|Malacide|NSC-3061|PYRIMETHAMINE|PYRIMETHAMINUM|Pyrimethamine|RP-4753|TCMDC-123831|TCMDC-125860|WR-2978";"Small molecule";"4.0";"248.72";"533";"1566";"2.52";"77.82";"4";"2";"0";"2";"N";"0.86";"None";"7.77";"2.75";"2.23";"2";"MOL";"0";"17";"4";"4";"0";"248.0829";"-0.93";"NEUTRAL";"C12H13ClN4";"CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1";"WKSAUQYGYAYLPV-UHFFFAOYSA-N"
"CHEMBL469449";"L-FUCOSE";"(-)-FUCOSE|DEOXYGALACTOSE-CERECOR|FUCOSE|FUCOSE, L-|FUCOSE-CERECOR|L-(-)-FUCOSE|L-FUCOSE|L-Fucose|L-GALACTOMETHYLOSE|NSC-1219";"Small molecule";"3.0";"164.16";"9";"24";"-2.19";"90.15";"5";"4";"0";"0";"N";"0.33";"11.30";"None";"-1.89";"-1.89";"0";"MOL";"0";"11";"5";"4";"0";"164.0685";"2.62";"NEUTRAL";"C6H12O5";"C[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O";"SHZGCJCMOBCMKK-DHVFOXMCSA-N"
"CHEMBL24828";"VANDETANIB";"CAPRELSA|GNF-PF-2188|NSC-744325|NSC-760766|VANDETANIB|ZD-64|ZD-6474|ZD6474|Zactima";"Small molecule";"4.0";"475.36";"525";"1577";"4.43";"62.74";"5";"1";"0";"5";"N";"0.59";"None";"9.15";"3.90";"2.14";"3";"MOL";"0";"30";"6";"1";"0";"474.1067";"-0.87";"BASE";"C22H24BrFN4O2";"COc1cc2/c(=N/c3ccc(Br)cc3F)nc[nH]c2cc1OCC1CCN(C)CC1";"UHTHHESEBZOYNR-UHFFFAOYSA-N"
"CHEMBL4297677";"TEBIPENEM PIVOXIL HYDROBROMIDE";"SPR-994|SPR994|TBPM-PI-HBr|TEBIPENEM PIVOXIL HYDROBROMIDE";"Small molecule";"3.0";"578.55";"";"";"1.67";"108.74";"10";"1";"0";"6";"N";"0.33";"None";"6.27";"1.59";"1.56";"0";"MOL";"0";"33";"9";"1";"0";"497.1654";"0.35";"NEUTRAL";"C22H32BrN3O6S2";"Br.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(SC3CN(C4=NCCS4)C3)[C@H](C)[C@H]12";"MMWWBQNLJKFAIN-HXLQFWNVSA-N"
"CHEMBL2110670";"VABICASERIN";"VABICASERIN";"Small molecule";"2.0";"228.34";"2";"7";"2.49";"15.27";"2";"1";"0";"0";"Y";"0.73";"None";"8.90";"2.59";"1.08";"1";"MOL";"0";"17";"2";"1";"0";"228.1626";"0.08";"BASE";"C15H20N2";"c1cc2c3c(c1)[C@H]1CCC[C@H]1CN3CCNC2";"NPTIPEQJIDTVKR-STQMWFEESA-N"
"CHEMBL1201746";"PRALATREXATE";"FOLOTYN|NSC-754230|PDX|PRALATREXATE";"Small molecule";"4.0";"477.48";"15";"41";"0.98";"207.30";"9";"5";"0";"10";"N";"0.26";"3.26";"2.85";"0.62";"-5.71";"3";"MOL";"0";"35";"12";"7";"2";"477.1761";"-0.20";"ACID";"C23H23N7O5";"C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1";"OGSBUKJUDHAQEA-WMCAAGNKSA-N"
"CHEMBL2347655";"FILANESIB";"ARRY-520|FILANESIB";"Small molecule";"2.0";"420.49";"5";"15";"3.88";"71.16";"5";"1";"0";"6";"N";"0.72";"None";"9.90";"4.08";"1.69";"2";"MOL";"0";"29";"6";"2";"0";"420.1432";"-0.83";"BASE";"C20H22F2N4O2S";"CON(C)C(=O)N1N=C(c2cc(F)ccc2F)S[C@@]1(CCCN)c1ccccc1";"LLXISKGBWFTGEI-FQEVSTJZSA-N"
"CHEMBL550961";"DIAZEPINOMICIN";"AMO-01|BU-4664L|DIAZEPINOMICIN|ECO-4601|TLN-4601";"Small molecule";"2.0";"462.59";"11";"19";"6.93";"93.03";"5";"4";"1";"8";"N";"0.19";"8.88";"0.73";"7.47";"7.45";"2";"MOL";"0";"34";"6";"4";"1";"462.2519";"1.36";"NEUTRAL";"C28H34N2O4";"CC(C)=CCC/C(C)=C/CC/C(C)=C/CN1C(=O)c2cccc(O)c2Nc2c(O)cc(O)cc21";"SALVHVNECODMJP-GNUCVDFRSA-N"
"CHEMBL3087515";"MAVOGLURANT";"AFQ-056|AFQ056|MAVOGLURANT|Mavoglurant";"Small molecule";"2.0";"313.40";"7";"14";"2.72";"49.77";"3";"1";"0";"0";"N";"0.75";"12.87";"None";"3.02";"3.02";"1";"MOL";"0";"23";"4";"1";"0";"313.1678";"0.18";"NEUTRAL";"C19H23NO3";"COC(=O)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#Cc1cccc(C)c1";"ZFPZEYHRWGMJCV-ZHALLVOQSA-N"
"CHEMBL4650354";"M-(18F)-FLUOROBENZYLGUANIDINE";"18F-MFBG|M-(18F)-FLUOROBENZYLGUANIDINE|MFBG F-18";"Small molecule";"3.0";"166.19";"";"";"0.81";"61.90";"1";"3";"0";"2";"N";"0.45";"None";"12.11";"0.91";"-1.51";"1";"MOL";"0";"12";"3";"4";"0";"167.0859";"-1.47";"BASE";"C8H10FN3";"N=C(N)NCc1cccc([18F])c1";"HNPHEZIYSZIWHH-RVRFMXCPSA-N"
"CHEMBL345237";"PICLOZOTAN";"PICLOZOTAN|Piclozotan|SUN-N-4057|SUN-N4057";"Small molecule";"2.0";"409.92";"3";"4";"4.52";"45.67";"4";"0";"0";"6";"N";"0.52";"None";"8.48";"3.75";"2.64";"2";"MOL";"0";"29";"5";"0";"0";"409.1557";"-0.55";"NEUTRAL";"C23H24ClN3O2";"O=C1c2ccccc2OC=C(Cl)N1CCCCN1CC=C(c2ccccn2)CC1";"URMTUEWUIGOJBW-UHFFFAOYSA-N"
"CHEMBL4301492";"ALTROPANE";"ALTROPANE|IACFT";"Small molecule";"3.0";"429.27";"";"";"3.88";"29.54";"3";"0";"0";"4";"N";"0.54";"None";"7.59";"3.95";"3.54";"1";"MOL";"0";"23";"3";"0";"0";"429.0601";"0.19";"NEUTRAL";"C18H21FINO2";"COC(=O)[C@H]1[C@@H](c2ccc(F)cc2)C[C@@H]2CC[C@H]1N2C/C=C/I";"GTQLIPQFXVKRKJ-UNSMHXHVSA-N"
"CHEMBL435381";"CIMICOXIB";"CIMALGEX|CIMICOXIB|CIMICOXIB (EMA EPAR: VETERINARY)";"Small molecule";"2.0";"381.82";"5";"20";"2.99";"87.21";"5";"1";"0";"4";"N";"0.75";"10.69";"3.32";"2.72";"2.72";"3";"MOL";"0";"25";"6";"2";"0";"381.0350";"-1.58";"NEUTRAL";"C16H13ClFN3O3S";"COc1ccc(-c2c(Cl)ncn2-c2ccc(S(N)(=O)=O)cc2)cc1F";"KYXDNECMRLFQMZ-UHFFFAOYSA-N"
"CHEMBL4297101";"CEFTOBIPROLE MEDOCARIL";"BAL5788|BAL5788-001|CEFTOBIPROLE MEDOCARIL|RO 65-5788";"Small molecule";"3.0";"712.65";"";"";"-0.54";"264.30";"16";"4";"2";"8";"N";"0.09";"3.19";"0.17";"-0.97";"-5.96";"2";"MOL";"0";"47";"19";"5";"2";"690.1162";"-0.36";"ACID";"C26H25N8NaO11S2";"Cc1oc(=O)oc1COC(=O)N1CC[C@@H](N2CC/C(=C\C3=C(C(=O)[O-])N4C(=O)[C@@H](NC(=O)/C(=N/O)c5nsc(N)n5)[C@H]4SC3)C2=O)C1.[Na+]";"MFAWUGGPPMTWPU-INRVRKGJSA-M"
"CHEMBL1359";"ERTAPENEM";"ERTAPENEM|Ertapenem|Invanz";"Small molecule";"4.0";"475.52";"128";"1751";"0.94";"156.27";"7";"5";"0";"7";"N";"0.36";"3.22";"9.03";"-3.23";"-6.07";"1";"MOL";"0";"33";"10";"5";"0";"475.1413";"0.16";"ZWITTERION";"C22H25N3O7S";"C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12";"JUZNIMUFDBIJCM-ANEDZVCMSA-N"
"CHEMBL3707348";"ACALABRUTINIB";"ACALABRUTINIB|ACP-196|CALQUENCE";"Small molecule";"4.0";"465.52";"44";"169";"3.31";"118.51";"7";"2";"0";"4";"N";"0.45";"None";"4.63";"2.56";"2.56";"4";"MOL";"0";"35";"9";"3";"0";"465.1913";"-0.95";"NEUTRAL";"C26H23N7O2";"CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12";"WDENQIQQYWYTPO-IBGZPJMESA-N"
"CHEMBL1746";"SODIUM PHENYLBUTYRATE";"4-PHENYLBUTYRIC ACID, SODIUM SALT|ACER-001|AMBUTYRATE|AMMONAPS|AMX-0035 COMPONENT SODIUM PHENYLBUTYRATE|AMX0035 COMPONENT SODIUM PHENYLBUTYRATE|BENZENEBUTANOIC ACID, SODIUM SALT|Buphenyl|NSC-657802|PHEBURANE|SODIUM PHENYLBUTYRATE";"Small molecule";"4.0";"186.19";"64";"94";"2.09";"37.30";"1";"1";"0";"4";"N";"0.74";"4.81";"None";"2.50";"-0.04";"1";"MOL";"0";"12";"2";"1";"0";"164.0837";"0.10";"ACID";"C10H11NaO2";"O=C([O-])CCCc1ccccc1.[Na+]";"VPZRWNZGLKXFOE-UHFFFAOYSA-M"
"CHEMBL1663";"PERFLUTREN";"DEFINITY RT|DMP 115|DMP-115|Definity|FS-069|FS069|MRX-115|PERFLUOROPROPANE|PERFLUTREN";"Small molecule";"4.0";"188.02";"2";"3";"2.75";"0.00";"0";"0";"0";"0";"Y";"0.51";"None";"None";"2.78";"2.78";"0";"MOL";"0";"11";"0";"0";"0";"187.9872";"-0.60";"None";"C3F8";"FC(F)(F)C(F)(F)C(F)(F)F";"QYSGYZVSCZSLHT-UHFFFAOYSA-N"
"CHEMBL983";"SUCCINYLCHOLINE CHLORIDE";"Anectine|CHOLINE CHLORIDE SUCCINATE (2:1)|NSC-49132|QUELICIN PRESERVATIVE FREE|Quelicin|SCOLINE|SUCCINYLCHOLINE CHLORIDE|SUCOSTRIN|SUXAMETHONE|SUXAMETHONII CHLORIDUM|SUXAMETHONIUM CHLORIDE|SUXAMETHONIUM CHLORIDE DIHYDRATE|SUXAMETHONIUM CHLORIDE HYDRATE|Suxamethonium Chloride";"Small molecule";"4.0";"361.31";"113";"755";"0.27";"52.60";"4";"0";"0";"9";"N";"0.45";"None";"None";"-8.39";"-8.39";"0";"MOL";"0";"20";"6";"0";"0";"290.2195";"0.34";"NEUTRAL";"C14H30Cl2N2O4";"C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C.[Cl-].[Cl-]";"YOEWQQVKRJEPAE-UHFFFAOYSA-L"
"CHEMBL1200710";"CLOMIPRAMINE HYDROCHLORIDE";"ANAFRANIL SR|Anafranil|CLOMIPRAMINE HCL|CLOMIPRAMINE HYDROCHLORIDE|Chlorimipramine|G 34586|G-34586|NSC-759323|TRANQUAX";"Small molecule";"4.0";"351.32";"48";"103";"4.53";"6.48";"2";"0";"0";"4";"N";"0.82";"None";"9.20";"4.88";"3.09";"2";"MOL";"0";"22";"2";"0";"0";"314.1550";"-1.09";"BASE";"C19H24Cl2N2";"CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21.Cl";"WIMWMKZEIBHDTH-UHFFFAOYSA-N"
"CHEMBL1231";"OXYBUTYNIN";"ANTUROL|CONTIMIN 2.5|CONTIMIN 5|CYSTRIN|DITROPAN|DITROPAN XL|Ditropan|KENTERA|LYRINEL XL|OXYBUTYNIN|OXYTROL FOR WOMEN|Oxytrol|PROMICTULINE|URIMIN";"Small molecule";"4.0";"357.49";"142";"851";"3.34";"49.77";"4";"1";"0";"7";"N";"0.60";"11.53";"8.77";"4.44";"3.06";"1";"MOL";"0";"26";"4";"1";"0";"357.2304";"-0.42";"BASE";"C22H31NO3";"CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1";"XIQVNETUBQGFHX-UHFFFAOYSA-N"
"CHEMBL1200493";"NAFTIFINE HYDROCHLORIDE";"AW 105-843|AW-105-843|Exoderil|NAFT-900|NAFT900|NAFTIFINE HCL|NAFTIFINE HYDROCHLORIDE|NSC-760068|Naftin";"Small molecule";"4.0";"323.87";"20";"46";"4.99";"3.24";"1";"0";"0";"5";"N";"0.64";"None";"8.99";"5.24";"3.64";"3";"MOL";"0";"22";"1";"0";"0";"287.1674";"-0.56";"BASE";"C21H22ClN";"CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12.Cl";"OLUNPKFOFGZHRT-YGCVIUNWSA-N"
"CHEMBL1200380";"ACYCLOVIR SODIUM";"ACICLOVIR SODIUM|ACYCLOVIR|ACYCLOVIR SODIUM|ACYCLOVIR SODIUM SALT|Acyclovir|BW 248U|BW 248U SODIUM|BW-248U SODIUM|BW-248U-SODIUM|SODIUM ACYCLOVIR|Zovirax";"Small molecule";"4.0";"247.19";"";"";"-1.33";"119.05";"7";"3";"0";"4";"N";"0.55";"10.16";"0.60";"-1.55";"-1.55";"2";"MOL";"0";"16";"8";"4";"0";"225.0862";"-0.10";"NEUTRAL";"C8H10N5NaO3";"Nc1nc([O-])c2ncn(COCCO)c2n1.[Na+]";"RMLUKZWYIKEASN-UHFFFAOYSA-M"
"CHEMBL3990694";"PIPERAZINE CITRATE";"Antepar|Bryrel|MULTIFUGE|PIPERAZINE CITRATE|VERMIDOL";"Small molecule";"4.0";"642.66";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"642.3072";"None";"None";"C24H46N6O14";"C1CNCCN1.C1CNCCN1.C1CNCCN1.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O";"JDDHUROHDHPVIO-UHFFFAOYSA-N"
"CHEMBL1887891";"DEXFENFLURAMINE HYDROCHLORIDE";"ADIFAX|ADIPOMIN|D-FENFLURAMINE HYDROCHLORIDE|DEXFENFLURAMINE HCL|DEXFENFLURAMINE HYDROCHLORIDE|FENFLURAMINE D-FORM HYDROCHLORIDE|GLYPOLIX|ISOMERIDE|Redux|S 5614 HCL|S-5614 HCL";"Small molecule";"4.0";"267.72";"5";"13";"3.25";"12.03";"1";"1";"0";"4";"N";"0.84";"None";"10.22";"3.47";"0.79";"1";"MOL";"0";"16";"1";"1";"0";"231.1235";"-0.98";"BASE";"C12H17ClF3N";"CCN[C@@H](C)Cc1cccc(C(F)(F)F)c1.Cl";"ZXKXJHAOUFHNAS-FVGYRXGTSA-N"
"CHEMBL517199";"XIPAMIDE";"BE-1293|DIUREXAN|MJF 10,938|MJF-10938|XIPAMIDE";"Small molecule";"4.0";"354.81";"21";"28";"2.56";"109.49";"4";"3";"0";"3";"N";"0.79";"6.17";"None";"3.00";"1.81";"2";"MOL";"0";"23";"6";"4";"0";"354.0441";"-1.52";"ACID";"C15H15ClN2O4S";"Cc1cccc(C)c1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1O";"MTZBBNMLMNBNJL-UHFFFAOYSA-N"
"CHEMBL1699";"MEMANTINE HYDROCHLORIDE";"ACRESCENT|AKATINOL|AUXURA|BALAXUR|EBIXA|FP-01|MARIXINO|MEMANTINE|MEMANTINE ACCORD|MEMANTINE HCL|MEMANTINE HYDROCHLORIDE|MEMANTINE LEK|MEMANTINE MERZ|MEMANTINE MYLAN|MEMANTINE RATIOPHARM|MEMARY|NAMENDA XR|NEMDATINE|NSC-102290|Namenda|SUN-Y7017|VALIOS";"Small molecule";"4.0";"215.77";"31";"56";"2.69";"26.02";"1";"1";"0";"0";"Y";"0.61";"None";"10.70";"2.07";"-0.78";"0";"MOL";"0";"13";"1";"2";"0";"179.1674";"0.53";"BASE";"C12H22ClN";"CC12CC3CC(C)(C1)CC(N)(C3)C2.Cl";"LDDHMLJTFXJGPI-UHFFFAOYSA-N"
"CHEMBL696";"ETHOSUXIMIDE";"CI-366|CN-10,395|CN-10395|EMESIDE|ETHOSUXIMIDE|ETHOSUXIMIDUM|NSC-64013|PM-671|PYKNOLEPSINUM|SUXINUTIN|Zarontin";"Small molecule";"4.0";"141.17";"147";"1194";"0.45";"46.17";"2";"1";"0";"1";"Y";"0.54";"10.73";"None";"0.55";"0.55";"0";"MOL";"0";"10";"3";"1";"0";"141.0790";"0.55";"NEUTRAL";"C7H11NO2";"CCC1(C)CC(=O)NC1=O";"HAPOVYFOVVWLRS-UHFFFAOYSA-N"
"CHEMBL1201734";"BENDAMUSTINE HYDROCHLORIDE";"BELRAPZO|BENDAMUSTINE HCL|BENDAMUSTINE HYDROCHLORIDE|BENDEKA|NSC-138783|RIBOMUSTIN|Ribomustine|SDX-105|SYB L-0501|SYBL-0501|TREANDA|VIVIMUSTA";"Small molecule";"4.0";"394.73";"";"";"3.26";"58.36";"4";"1";"0";"9";"N";"0.70";"4.36";"6.41";"1.80";"0.81";"2";"MOL";"0";"23";"5";"1";"0";"357.1011";"-1.09";"ACID";"C16H22Cl3N3O2";"Cl.Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21";"ZHSKUOZOLHMKEA-UHFFFAOYSA-N"
"CHEMBL415";"CLOMIPRAMINE";"3-CHLORO-IMINODIBENZYL|ANAPRAMINE|Anafranil|CHLORIMIPRAMINE|CLOMICALM|CLOMIPRAMINE|Clomipramine|NSC-169865";"Small molecule";"4.0";"314.86";"196";"2329";"4.53";"6.48";"2";"0";"0";"4";"N";"0.82";"None";"9.20";"4.88";"3.09";"2";"MOL";"0";"22";"2";"0";"0";"314.1550";"-1.09";"BASE";"C19H23ClN2";"CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21";"GDLIGKIOYRNHDA-UHFFFAOYSA-N"
"CHEMBL783";"NATEGLINIDE";"A-4166|AY-4166|AY4166|D-NATEGLINIDE|DJN 608|DJN-608|NATEGLINIDE|NSC-758695|SDZ DJN 608|SDZ-DJN-608|SENAGLINIDE|Starlix|Starsis";"Small molecule";"4.0";"317.43";"142";"870";"3.26";"66.40";"2";"2";"0";"6";"N";"0.85";"4.00";"None";"4.03";"0.87";"1";"MOL";"0";"23";"4";"2";"0";"317.1991";"-0.23";"ACID";"C19H27NO3";"CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1";"OELFLUMRDSZNSF-BRWVUGGUSA-N"
"CHEMBL1562610";"MECLOFENAMATE SODIUM";"CL-583.NA SALT|MECLODIUM|MECLOFENAMATE SODIUM|MECLOFENAMATE SODIUM ANHYDROUS|MECLOFENAMATE SODIUM HYDRATE|MECLOFENAMIC ACID SODIUM|Meclomen|NSC-757088|SODIUM MECLOFENAMATE|SODIUM MECLOFENAMATE MONOHYDRATE";"Small molecule";"4.0";"336.15";"16";"35";"4.74";"49.33";"2";"2";"0";"3";"N";"0.86";"3.79";"None";"6.09";"2.82";"2";"MOL";"0";"19";"3";"2";"0";"295.0167";"-0.98";"ACID";"C14H12Cl2NNaO3";"Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl.O.[Na+]";"QHJLLDJTVQAFAN-UHFFFAOYSA-M"
"CHEMBL236687";"PERILLYL ALCOHOL";"(-)-PERILLA ALCOHOL|(S)-(-)-PERILLYL ALCOHOL|(S)-PERILLYL ALCOHOL|DIHYDROCUMINIC ALCOHOL|DL-PERILLYL ALCOHOL|FEMA NO. 2664|HYDROCUMIN ALCOHOL|ISO-CARVEOL|NEO-100|NEO100|NSC-641066|PERILLA ALCOHOL|PERILLOL|PERILLYL ALCOHOL|PERYCOROLLE";"Small molecule";"2.0";"152.24";"83";"108";"2.28";"20.23";"1";"1";"0";"2";"Y";"0.60";"None";"None";"1.94";"1.94";"0";"MOL";"0";"11";"1";"1";"0";"152.1201";"2.53";"NEUTRAL";"C10H16O";"C=C(C)[C@@H]1CC=C(CO)CC1";"NDTYTMIUWGWIMO-SNVBAGLBSA-N"
"CHEMBL75435";"DEXKETOPROFEN";"(S)-KETOPROFEN|ARVELES|DEXKETOPROFEN|KERAL|KETOPROFEN, (S)-";"Small molecule";"4.0";"254.29";"127";"302";"3.11";"54.37";"2";"1";"0";"4";"N";"0.85";"3.88";"None";"3.61";"0.39";"2";"MOL";"0";"19";"3";"1";"0";"254.0943";"-0.08";"ACID";"C16H14O3";"C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1";"DKYWVDODHFEZIM-NSHDSACASA-N"
"CHEMBL119443";"ERGONOVINE";"ERGOBASINE|ERGOMETRINE|ERGOSTETRINE|ERGOTOCINE";"Small molecule";"4.0";"325.41";"125";"297";"1.53";"68.36";"3";"3";"0";"3";"N";"0.80";"None";"7.93";"1.07";"0.43";"2";"MOL";"0";"24";"5";"3";"0";"325.1790";"0.86";"NEUTRAL";"C19H23N3O2";"C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1";"WVVSZNPYNCNODU-XTQGRXLLSA-N"
"CHEMBL1628698";"BGC-20-1531 FREE BASE";"BGC-201531";"Small molecule";"2.0";"492.55";"2";"2";"4.66";"107.73";"7";"1";"0";"8";"N";"0.38";"3.61";"4.24";"3.79";"3.48";"4";"MOL";"0";"35";"8";"1";"0";"492.1355";"-1.27";"ACID";"C26H24N2O6S";"COc1ccc(-c2ccc(OCc3cc(C(=O)NS(=O)(=O)c4ccccc4C)oc3C)cc2)nc1";"IXDVRRPNWPOPGV-UHFFFAOYSA-N"
"CHEMBL2105671";"AFEGOSTAT TARTRATE";"AFEGOSTAT TARTRATE|AT-2101|AT2101|HGT-3410|ISOFAGOMINE TARTRATE|PLICERA";"Small molecule";"2.0";"297.26";"1";"5";"-2.08";"72.72";"4";"4";"0";"1";"N";"0.34";"13.52";"8.80";"-2.26";"-3.67";"0";"MOL";"0";"10";"4";"4";"0";"147.0895";"1.60";"BASE";"C10H19NO9";"O=C(O)C(O)C(O)C(=O)O.OC[C@H]1CNC[C@@H](O)[C@@H]1O";"ULBPPCHRAVUQMC-RWOHWRPJSA-N"
"CHEMBL146972";"PHOSPHORYLETHANOLAMINE";"NSC-254167|PHOSPHORYLCOLAMINE|Phosphorylethanolamine";"Small molecule";"2.0";"141.06";"2";"16";"-0.95";"92.78";"3";"3";"0";"3";"N";"0.44";"1.54";"10.02";"-2.45";"-3.33";"0";"MOL";"0";"8";"5";"4";"0";"141.0191";"1.43";"ZWITTERION";"C2H8NO4P";"NCCOP(=O)(O)O";"SUHOOTKUPISOBE-UHFFFAOYSA-N"
"CHEMBL1098319";"MESNA";"D 7093|MESNA|Mesnex";"Small molecule";"4.0";"142.20";"1";"2";"-0.20";"54.37";"3";"2";"0";"2";"Y";"0.41";"-1.16";"None";"-0.40";"-2.78";"0";"MOL";"0";"7";"3";"1";"0";"141.9758";"0.01";"ACID";"C2H6O3S2";"O=S(=O)(O)CCS";"ZNEWHQLOPFWXOF-UHFFFAOYSA-N"
"CHEMBL1237";"LISINOPRIL";"LISINOPRIL|MK-521|NSC-751176|NSC-758151|Prinivil|Zestril";"Small molecule";"4.0";"405.50";"131";"743";"1.24";"132.96";"5";"4";"0";"12";"N";"0.38";"3.17";"10.21";"-3.10";"-3.18";"1";"MOL";"0";"29";"8";"5";"0";"405.2264";"0.20";"ZWITTERION";"C21H31N3O5";"NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O";"RLAWWYSOJDYHDC-BZSNNMDCSA-N"
"CHEMBL1769";"PROPOXYCAINE HYDROCHLORIDE";"Blockain Hydrochloride|NSC-760044|PROPOXYCAINE HCL|PROPOXYCAINE HYDROCHLORIDE|Propoxycaine Hydrochloride|Ravocaine Hydrochloride";"Small molecule";"4.0";"330.86";"7";"10";"2.56";"64.79";"5";"1";"0";"9";"N";"0.56";"None";"8.96";"2.60";"1.03";"1";"MOL";"0";"21";"5";"2";"0";"294.1943";"-1.01";"BASE";"C16H27ClN2O3";"CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC.Cl";"GITPCGSPKUQZTE-UHFFFAOYSA-N"
"CHEMBL315985";"ESLICARBAZEPINE";"(S)-LICARBAZEPINE|BIA 2-194|BIA-2-194|CGP-13751|ESLICARBAZEPINE|Erelib|LICARBAZEPINE, (S)-|Pazzul|Stedesa";"Small molecule";"4.0";"254.29";"6";"28";"2.49";"66.56";"2";"2";"0";"0";"N";"0.76";"None";"None";"1.73";"1.73";"2";"MOL";"0";"19";"4";"3";"0";"254.1055";"0.06";"NEUTRAL";"C15H14N2O2";"NC(=O)N1c2ccccc2C[C@H](O)c2ccccc21";"BMPDWHIDQYTSHX-AWEZNQCLSA-N"
"CHEMBL1232801";"FOLINIC ACID";"FOLINIC ACID";"Small molecule";"4.0";"473.45";"2";"4";"-0.73";"219.84";"9";"7";"1";"10";"N";"0.21";"2.55";"4.67";"-3.76";"-8.79";"2";"MOL";"0";"34";"14";"8";"2";"473.1659";"0.20";"ACID";"C20H23N7O7";"Nc1nc(=O)c2c([nH]1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O";"VVIAGPKUTFNRDU-OLZOCXBDSA-N"
"CHEMBL1371937";"PANTHENOL";"NSC-759899|PANTHENOL|PANTHENOL, RACEMIC";"Small molecule";"3.0";"205.25";"109";"269";"-1.14";"89.79";"4";"4";"0";"6";"N";"0.41";"12.69";"None";"-1.70";"-1.70";"0";"MOL";"0";"14";"5";"4";"0";"205.1314";"0.54";"NEUTRAL";"C9H19NO4";"CC(C)(CO)C(O)C(=O)NCCCO";"SNPLKNRPJHDVJA-UHFFFAOYSA-N"
"CHEMBL1239";"BENZYL BENZOATE";"ASCABIOL|BENZOIC ACID, BENZYL ESTER|BENZYL BENZOATE|BENZYLIS BENZOAS|Benzyl Benzoate|FEMA NO. 2138|Mange Treatment|NSC-8081|SCABIOZON|Scabanca|VENZONATE|Vanzoate";"Small molecule";"4.0";"212.25";"34";"73";"3.04";"26.30";"2";"0";"0";"3";"N";"0.73";"None";"None";"3.70";"3.70";"2";"MOL";"0";"16";"2";"0";"0";"212.0837";"-0.35";"None";"C14H12O2";"O=C(OCc1ccccc1)c1ccccc1";"SESFRYSPDFLNCH-UHFFFAOYSA-N"
"CHEMBL2151591";"GAMMA-TOCOPHEROL";"(R,R,R)-.GAMMA.-TOCOPHEROL|.GAMMA.-TOCOPHEROL|7,8-DIMETHYLTOCOL|GAMMA TOCOPHEROL|J213.540J|O-XYLOTOCOPHEROL|RRR-.GAMMA.-TOCOPHEROL|gamma-Tocopherol";"Small molecule";"2.0";"416.69";"7";"9";"8.53";"29.46";"2";"1";"1";"12";"N";"0.37";"10.47";"None";"9.99";"9.99";"1";"MOL";"0";"30";"2";"1";"1";"416.3654";"1.57";"NEUTRAL";"C28H48O2";"Cc1c(O)cc2c(c1C)O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2";"QUEDXNHFTDJVIY-DQCZWYHMSA-N"
"CHEMBL717";"MEDROXYPROGESTERONE ACETATE";"ADGYN MEDRO|AMEN|Amen|CLIMANOR|CURRETAB|CYCRIN|DEPO-PROGEVERA|DEPO-PROVERA|DEPO-PROVERA ONCOLOGY|DEPO-SUBQ PROVERA 104|DEPOT-MEDROXYPROGESTERONE ACETATE|FARLUTAL|FARLUTAL 100|FARLUTAL 200|FARLUTAL 250|FARLUTAL 500|FARLUTAL INYECTABLE|G03AC06|Lunelle|MEDROXIPROGESTERONE ACETATE|MEDROXYPROGESTERONE|MEDROXYPROGESTERONE 17-ACETATE|MEDROXYPROGESTERONE ACETATE|MEDROXYPROGESTERONI ACETAS|Medroxyprogesterone Acetate|NSC-21171|NSC-26386|NSC-27408|Prempro|Provera|SAYANA PRESS|TV-46046";"Small molecule";"4.0";"386.53";"171";"556";"4.66";"60.44";"4";"0";"0";"2";"N";"0.65";"None";"None";"4.13";"4.13";"0";"MOL";"0";"28";"4";"0";"0";"386.2457";"2.07";"NEUTRAL";"C24H34O4";"CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C";"PSGAAPLEWMOORI-PEINSRQWSA-N"
"CHEMBL1551724";"ACADESINE";"ACADESINE|GP-1-110|NSC-105823";"Small molecule";"3.0";"258.23";"30";"114";"-2.82";"156.85";"8";"5";"0";"3";"N";"0.39";"12.45";"4.82";"-2.56";"-2.56";"1";"MOL";"0";"18";"9";"7";"1";"258.0964";"0.83";"NEUTRAL";"C9H14N4O5";"NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N";"RTRQQBHATOEIAF-UUOKFMHZSA-N"
"CHEMBL1622";"FOLIC ACID";"ACIDUM FOLICUM|B03BB01|BIO SCIENCE|FOLACIN|FOLATE|FOLDINE|FOLETTES|FOLIAMIN|FOLIC ACID|FOLICARE|FOLIPAC|FOLSAN|Folic Acid|Folicet|Folvite|INCAFOLIC|LEXPEC|MILLAFOL|NATUR FLOW|NSC-3073|PRECONCEIVE|PTEROYLGLUTAMIC ACID|ROCHE|VITAMIN B9|VITAMIN BC|VITAMIN M|Vitamin Bc|Vitamin M";"Small molecule";"4.0";"441.40";"72";"153";"-0.04";"213.28";"9";"6";"1";"9";"N";"0.26";"3.32";"2.09";"-0.69";"-6.93";"3";"MOL";"0";"32";"13";"7";"2";"441.1397";"-0.40";"ACID";"C19H19N7O6";"Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1";"OVBPIULPVIDEAO-LBPRGKRZSA-N"
"CHEMBL3542265";"LY2452473";"LY-2452473|LY2452473|OPK-88004|TT-701";"Small molecule";"2.0";"374.44";"15";"48";"3.56";"79.94";"5";"1";"0";"4";"N";"0.76";"None";"4.94";"3.16";"3.16";"3";"MOL";"0";"28";"6";"1";"0";"374.1743";"-1.51";"NEUTRAL";"C22H22N4O2";"CC(C)OC(=O)N[C@H]1Cc2c(n(Cc3ccccn3)c3ccc(C#N)cc23)C1";"IHIWYQYVBNODSV-KRWDZBQOSA-N"
"CHEMBL296419";"ASTEMIZOLE";"ASTEMIZOLE|GNF-Pf-2461|Hismanal|NSC-329963|NSC-759570|POLLON-EZE|R 43,512";"Small molecule";"4.0";"458.58";"194";"730";"5.35";"42.32";"5";"1";"1";"8";"N";"0.39";"None";"8.73";"5.39";"4.01";"4";"MOL";"0";"34";"5";"1";"1";"458.2482";"-1.37";"BASE";"C28H31FN4O";"COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1";"GXDALQBWZGODGZ-UHFFFAOYSA-N"
"CHEMBL575";"METHICILLIN";"2,6-DIMETHOXYPHENYL PENICILLIN|METHICILLIN|METICILLIN|Methicillin|Staphcillin";"Small molecule";"4.0";"380.42";"36";"479";"0.95";"105.17";"6";"2";"0";"5";"N";"0.73";"2.96";"None";"0.79";"-2.69";"1";"MOL";"0";"26";"8";"2";"0";"380.1042";"0.43";"ACID";"C17H20N2O6S";"COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O";"RJQXTJLFIWVMTO-TYNCELHUSA-N"
"CHEMBL818";"IOBENGUANE";"IOBENGUANE|IOBENGUANE (127-I)|Iobenguane";"Small molecule";"4.0";"275.09";"26";"78";"1.27";"61.90";"1";"3";"0";"2";"N";"0.43";"None";"11.75";"1.69";"-0.72";"1";"MOL";"0";"12";"3";"4";"0";"274.9919";"-1.20";"BASE";"C8H10IN3";"N=C(N)NCc1cccc(I)c1";"PDWUPXJEEYOOTR-UHFFFAOYSA-N"
"CHEMBL267044";"LEVOSULPIRIDE";"(-)-SULPIRIDE|L-SULPIRIDE|LESURIDE|LEVOBREN|LEVOPRAID|LEVOPRIDE|LEVOSULPIRIDE|S-(-)-SULPIRIDE|SULPIRIDE L-FORM|SULPIRIDE, (-)-|SULPIRIDE, (S)-";"Small molecule";"2.0";"341.43";"140";"508";"0.56";"101.73";"5";"2";"0";"6";"N";"0.79";"10.24";"8.39";"0.22";"-0.70";"1";"MOL";"0";"23";"7";"3";"0";"341.1409";"-1.62";"NEUTRAL";"C15H23N3O4S";"CCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC";"BGRJTUBHPOOWDU-NSHDSACASA-N"
"CHEMBL44884";"ETHAMBUTOL";"ETHAMBUTOL";"Small molecule";"4.0";"204.31";"161";"2974";"-0.29";"64.52";"4";"4";"0";"9";"N";"0.39";"None";"9.55";"-0.06";"-2.25";"0";"MOL";"0";"14";"4";"4";"0";"204.1838";"0.06";"BASE";"C10H24N2O2";"CC[C@@H](CO)NCCN[C@@H](CC)CO";"AEUTYOVWOVBAKS-UWVGGRQHSA-N"
"CHEMBL463763";"TRIPTOLIDE";"NSC-163062|TRIPTOLIDE";"Small molecule";"3.0";"360.41";"119";"301";"1.10";"84.12";"6";"1";"0";"1";"N";"0.56";"12.54";"None";"1.33";"1.33";"0";"MOL";"0";"26";"6";"1";"0";"360.1573";"3.65";"NEUTRAL";"C20H24O6";"CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2O";"DFBIRQPKNDILPW-CIVMWXNOSA-N"
"CHEMBL483254";"PANOBINOSTAT";"FARYDAK|LBH-589|LBH589|PANOBINOSTAT|PANOBINOSTAT HYDRATE";"Small molecule";"4.0";"349.43";"91";"470";"3.33";"77.15";"3";"4";"0";"7";"N";"0.23";"9.31";"9.95";"2.48";"0.97";"3";"MOL";"0";"26";"5";"4";"0";"349.1790";"-0.44";"BASE";"C21H23N3O2";"Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1";"FPOHNWQLNRZRFC-ZHACJKMWSA-N"
"CHEMBL447629";"MITOBRONITOL";"DBM|DIBROMOMANNITOL|MITOBRONITOL|MYEBROL|MYELOBROMOL|NSC-94100";"Small molecule";"4.0";"307.97";"9";"10";"-0.78";"80.92";"4";"4";"0";"5";"N";"0.50";"12.63";"None";"-0.65";"-0.65";"0";"MOL";"0";"12";"4";"4";"0";"305.9102";"0.68";"NEUTRAL";"C6H12Br2O4";"O[C@@H]([C@H](O)[C@H](O)CBr)[C@H](O)CBr";"VFKZTMPDYBFSTM-KVTDHHQDSA-N"
"CHEMBL635";"PREDNISONE";"3EN3HG4WSW|CORTAN|CORTANCYL|DECORTIN|DECORTISYL|DEHYDROCORTISONE|Delta-dome|Deltasone|FERNISONE|LIQUID PRED|LODOTRA|METACORTANDRACIN|Meticorten|NSC-10023|Orasone|PARACORT|PREDNICEN-M|PREDNISONE|PREDNISONE ANHYDROUS|PREDNISONE INTENSOL|PREDNISONE TABLETS|Prednisone|RAYOS|SERVISONE|SUPERCORTIL|Sterapred";"Small molecule";"4.0";"358.43";"213";"855";"1.77";"91.67";"5";"2";"0";"2";"N";"0.78";"12.58";"None";"1.66";"1.66";"0";"MOL";"0";"26";"5";"2";"0";"358.1780";"2.27";"NEUTRAL";"C21H26O5";"C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO";"XOFYZVNMUHMLCC-ZPOLXVRWSA-N"
"CHEMBL1201041";"AZLOCILLIN SODIUM";"AZLOCILLIN SODIUM|AZLOCILLIN SODIUM SALT|Azlin|Azlocillin sodium|BAY-E 6905|BAY-E-6905|SECUROPEN";"Small molecule";"4.0";"483.48";"9";"14";"0.09";"148.15";"6";"4";"0";"5";"N";"0.45";"3.49";"None";"-0.33";"-3.70";"1";"MOL";"0";"32";"11";"4";"1";"461.1369";"-0.08";"ACID";"C20H22N5NaO6S";"CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+]";"UVOCNBWUHNCKJM-XFAPPKAWSA-M"
"CHEMBL4297288";"HYDRONIDONE";"F 351|F-351|HYDRONIDONE";"Small molecule";"3.0";"201.22";"2";"4";"1.85";"42.23";"3";"1";"0";"1";"Y";"0.76";"9.30";"None";"1.84";"1.83";"2";"MOL";"0";"15";"3";"1";"0";"201.0790";"-0.58";"NEUTRAL";"C12H11NO2";"Cc1ccc(=O)n(-c2ccc(O)cc2)c1";"NETTXQJYJRFTFS-UHFFFAOYSA-N"
"CHEMBL282468";"CHOLINE CHLORIDE";"CHOLINE CHLORIDE|FEMA NO. 4500|HORMOCLINE|LIPOTRIL|NSC-402838|PARESAN";"Small molecule";"4.0";"139.63";"112";"679";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"139.0764";"None";"None";"C5H14ClNO";"C[N+](C)(C)CCO.[Cl-]";"SGMZJAMFUVOLNK-UHFFFAOYSA-M"
"CHEMBL40";"PHENOBARBITAL";"Eskabarb|Luminal|NSC-128143|NSC-128143-|NSC-9848|Noptil|PHENEMAL|PHENOBARBITAL|PHENOBARBITAL CIV|PHENYLETHYLMALONYLUREA|Phenobarbital|Phenobarbitone|Solfoton|Talpheno";"Small molecule";"4.0";"232.24";"156";"3272";"0.70";"75.27";"3";"2";"0";"2";"N";"0.74";"7.14";"None";"1.41";"0.96";"1";"MOL";"0";"17";"5";"2";"0";"232.0848";"0.07";"NEUTRAL";"C12H12N2O3";"CCC1(c2ccccc2)C(=O)NC(=O)NC1=O";"DDBREPKUVSBGFI-UHFFFAOYSA-N"
"CHEMBL170";"QUININE";"(8S,9R)-6'-METHOXYCINCHONAN-9-OL|CHININUM PURUM|NSC-192949|QUININE|Quinine|REZQUIN|WR297608";"Small molecule";"4.0";"324.42";"90";"819";"3.17";"45.59";"4";"1";"0";"4";"N";"0.88";"13.89";"9.05";"2.51";"0.86";"2";"MOL";"0";"24";"4";"1";"0";"324.1838";"0.83";"BASE";"C20H24N2O2";"C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12";"LOUPRKONTZGTKE-WZBLMQSHSA-N"
"CHEMBL650";"METHYLPREDNISOLONE";"J3.872E|MEDRONE|METHYLPREDNISOLONE|Medrol|Methylprednisolone|NSC-19987|U-67,590A";"Small molecule";"4.0";"374.48";"215";"511";"1.80";"94.83";"5";"3";"0";"2";"N";"0.69";"12.59";"None";"1.56";"1.56";"0";"MOL";"0";"27";"5";"3";"0";"374.2093";"2.58";"NEUTRAL";"C22H30O5";"C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12";"VHRSUDSXCMQTMA-PJHHCJLFSA-N"
"CHEMBL1318287";"PENTOLINIUM TARTRATE";"Ansolysen|NSC-759890|PENTOLINIUM TARTRATE|PENTOLONIUM TARTRATE|PENTOLONUM BITARTRATE|Pentolinium tartrate";"Small molecule";"4.0";"538.59";"15";"21";"2.64";"0.00";"0";"0";"0";"6";"N";"0.49";"None";"None";"-6.28";"-6.28";"0";"MOL";"0";"17";"2";"0";"0";"240.2555";"0.21";"None";"C23H42N2O12";"C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1.O=C([O-])[C@H](O)[C@@H](O)C(=O)O.O=C([O-])[C@H](O)[C@@H](O)C(=O)O";"HSMKTIKKPMTUQH-WBPXWQEISA-L"
"CHEMBL378544";"VINBLASTINE SULFATE";"29060-LE|29060LE|ALKABAN-AQ|NSC-49842|VELBE|VINBLAST,LEDERLE|VINBLASTINE SULFATE|VINBLASTINE SULPHATE|VINBLASTINI SULFAS|VINCALEUKOBLASTINE SULFATE|VLB MONOSULFATE|Velban";"Small molecule";"4.0";"909.07";"66";"260";"3.99";"154.10";"12";"3";"2";"7";"N";"0.18";"10.87";"8.86";"4.18";"1.81";"3";"MOL";"0";"59";"13";"3";"2";"810.4204";"1.53";"BASE";"C46H60N4O13S";"CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=S(=O)(O)O";"KDQAABAKXDWYSZ-PNYVAJAMSA-N"
"CHEMBL595";"PIOGLITAZONE";"AD-4833|Actos|Duetact|GLUSTIN|PIOGLITAZONE|U-72107|ZACTOS";"Small molecule";"4.0";"356.45";"218";"1386";"3.16";"68.29";"5";"1";"0";"7";"N";"0.83";"6.66";"5.60";"3.33";"2.74";"2";"MOL";"0";"25";"5";"1";"0";"356.1195";"-0.47";"NEUTRAL";"C19H20N2O3S";"CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1";"HYAFETHFCAUJAY-UHFFFAOYSA-N"
"CHEMBL1130";"DOXIFLURIDINE";"5'-Deoxy-5-Fluorouridine (5'-Dfur)|CAPECITABINE RELATED COMPOUND B|DOXIFLURIDINE|FLUTRON|FULTURON|FURTULON|NSC-758890|RO 219738|RO-219738";"Small molecule";"3.0";"246.19";"134";"810";"-1.69";"104.55";"6";"3";"0";"1";"N";"0.55";"8.07";"None";"-1.17";"-1.25";"1";"MOL";"0";"17";"7";"3";"0";"246.0652";"0.79";"NEUTRAL";"C9H11FN2O5";"C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O";"ZWAOHEXOSAUJHY-ZIYNGMLESA-N"
"CHEMBL480853";"NEOANDROGRAPHOLIDE";"(-)-NEOANDROGRAPHOLIDE|NEOANDROGRAPHISIDE|NEOANDROGRAPHOLIDE";"Small molecule";"2.0";"480.60";"14";"23";"1.85";"125.68";"8";"4";"0";"7";"N";"0.32";"12.18";"None";"2.20";"2.20";"0";"MOL";"0";"34";"8";"4";"0";"480.2723";"3.27";"NEUTRAL";"C26H40O8";"C=C1CC[C@@H]2[C@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CCC[C@@]2(C)[C@@H]1CCC1=CCOC1=O";"YGCYRQKJYWQXHG-RDNQFMDVSA-N"
"CHEMBL1200825";"METHADONE HYDROCHLORIDE";"AN-148|BUTALGIN|DOLOFIN HYDROCHLORIDE|DOLOPHINE|Dolophine Hydrochloride|EPTADONE|FENADONE|HEPTADON|KETALGIN HYDROCHLORIDE|MARTINDALE|MECODIN|METHADONE HCL|METHADONE HYDROCHLORIDE|METHADONE HYDROCHLORIDE CII|METHADONE HYDROCHLORIDE INTENSOL|METHADONIUM CHLORIDE|METHAROSE|METHEX|Methadose|NSC-19600|PHENADONE HYDROCHLORIDE|PHYSEPTONE|PINADONE|SYNASTONE|WESTADONE";"Small molecule";"4.0";"345.91";"4";"24";"4.29";"20.31";"2";"0";"0";"7";"N";"0.76";"None";"9.12";"5.01";"3.29";"2";"MOL";"0";"23";"2";"0";"0";"309.2093";"-0.20";"BASE";"C21H28ClNO";"CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1.Cl";"FJQXCDYVZAHXNS-UHFFFAOYSA-N"
"CHEMBL26";"SULPIRIDE";"DOLMATIL|Dogmatyl|N05AL01|NSC-757850|RD-1403|SULPIRIDE";"Small molecule";"4.0";"341.43";"175";"2459";"0.56";"101.73";"5";"2";"0";"6";"N";"0.79";"10.24";"8.39";"0.22";"-0.70";"1";"MOL";"0";"23";"7";"3";"0";"341.1409";"-1.62";"NEUTRAL";"C15H23N3O4S";"CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC";"BGRJTUBHPOOWDU-UHFFFAOYSA-N"
"CHEMBL1018";"DIENESTROL";".ALPHA.-DIENESTROL DIACETATE|CYCLADIENE|DEHYDROSTILBESTROL|DIENESTROL|DIENESTROL DIACETATE, .ALPHA.-|DIENESTROL TRANS-FORM|DIENESTROL, .ALPHA.-|DIENOESTROL|DIENOL|DINOVEX|Dienestrol|ESTRAGARD|ESTRORAL|Estraguard|FOLLIDIENE|GYNEFOLLIN|HORMOFEMIN|NSC-59809|OESTRASID|OESTRODIENE|OESTRORAL|RESTROL|RETALON";"Small molecule";"4.0";"266.34";"46";"81";"4.60";"40.46";"2";"2";"0";"3";"N";"0.80";"9.10";"None";"4.83";"4.82";"2";"MOL";"0";"20";"2";"2";"0";"266.1307";"0.43";"NEUTRAL";"C18H18O2";"C/C=C(C(=C/C)/c1ccc(O)cc1)\c1ccc(O)cc1";"NFDFQCUYFHCNBW-SCGPFSFSSA-N"
"CHEMBL1200934";"NORGESTIMATE";"DEXNORGESTREL ACETIME|NORGESTIMATE|NSC-759159|ORF 10131|ORF-10131|RWJ 10131|RWJ-10131";"Small molecule";"4.0";"369.51";"11";"24";"4.71";"58.89";"4";"1";"0";"2";"N";"0.33";"11.47";"3.11";"4.11";"4.11";"0";"MOL";"0";"27";"4";"1";"0";"369.2304";"1.62";"NEUTRAL";"C23H31NO3";"C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC";"KIQQMECNKUGGKA-NMYWJIRASA-N"
"CHEMBL1329455";"MOLSIDOMINE";"CAS 276|CAS-276|CORVASAL|CORVATON MITE|CORVATON RET|Corvaton|MOLSIDOMINE|MORSYDOMINE|NSC-757398";"Small molecule";"4.0";"242.24";"37";"60";"0.09";"82.78";"6";"0";"0";"3";"N";"0.70";"7.99";"None";"-1.02";"-1.03";"1";"MOL";"0";"17";"8";"0";"0";"242.1015";"-0.64";"NEUTRAL";"C9H14N4O4";"CCOC(=O)[N-]c1c[n+](N2CCOCC2)no1";"XLFWDASMENKTKL-UHFFFAOYSA-N"
"CHEMBL1898387";"MEXENONE";"BENZOPHENONE-10|MEXENONE|NSC-760432";"Small molecule";"4.0";"242.27";"7";"13";"2.94";"46.53";"3";"1";"0";"3";"Y";"0.84";"7.08";"None";"4.13";"3.65";"2";"MOL";"0";"18";"3";"1";"0";"242.0943";"-0.25";"NEUTRAL";"C15H14O3";"COc1ccc(C(=O)c2ccc(C)cc2)c(O)c1";"MJVGBKJNTFCUJM-UHFFFAOYSA-N"
"CHEMBL2103830";"FOSTAMATINIB";"FOSTAMATINIB|Fostamatinib|R-788|R-788 FREE ACID|R-935788|R-935788 FREE ACID|R788 FREE ACID|R935788 FREE ACID";"Small molecule";"4.0";"580.47";"305";"318";"3.09";"186.72";"12";"4";"2";"10";"N";"0.26";"1.44";"2.71";"1.46";"-0.52";"3";"MOL";"0";"40";"15";"4";"2";"580.1483";"-0.53";"ACID";"C23H26FN6O9P";"COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)(O)O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC";"GKDRMWXFWHEQQT-UHFFFAOYSA-N"
"CHEMBL2110791";"CLAMOXYQUIN";"CLAMOXYQUINE";"Small molecule";"3.0";"321.85";"1";"1";"3.42";"48.39";"4";"2";"0";"8";"N";"0.73";"6.97";"10.30";"1.59";"0.88";"2";"MOL";"0";"22";"4";"2";"0";"321.1608";"-1.15";"BASE";"C17H24ClN3O";"CCN(CC)CCCNCc1cc(Cl)c2cccnc2c1O";"HOFHLRCDGWSLHX-UHFFFAOYSA-N"
"CHEMBL1730601";"GIMERACIL";"GIMERACIL|GIMESTAT";"Small molecule";"3.0";"145.54";"6";"12";"1.15";"53.35";"3";"2";"0";"0";"Y";"0.58";"8.62";"None";"1.35";"1.32";"1";"MOL";"0";"9";"3";"2";"0";"144.9931";"-0.79";"NEUTRAL";"C5H4ClNO2";"Oc1cc(O)c(Cl)cn1";"ZPLQIPFOCGIIHV-UHFFFAOYSA-N"
"CHEMBL23013";"PROPAMIDINE";"M&B 782 [AS ISETHIONATE]|PROPAMIDINE";"Small molecule";"3.0";"312.37";"16";"31";"2.10";"118.20";"4";"4";"0";"8";"N";"0.34";"None";"12.13";"1.36";"-3.46";"2";"MOL";"0";"23";"6";"6";"1";"312.1586";"-0.20";"BASE";"C17H20N4O2";"N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2)cc1";"WTFXJFJYEJZMFO-UHFFFAOYSA-N"
"CHEMBL1200836";"OXICONAZOLE NITRATE";"NSC-758958|OXICONAZOLE NITRATE|Oceral|Oxistat|RO 13-8996|RO-13-8996|SGD 301-76|SGD-301-76|ST-813";"Small molecule";"4.0";"492.15";"38";"59";"6.12";"39.41";"4";"0";"1";"6";"N";"0.35";"None";"6.74";"5.84";"5.78";"3";"MOL";"0";"26";"4";"0";"1";"426.9813";"-1.47";"NEUTRAL";"C18H14Cl4N4O4";"Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.O=[N+]([O-])O";"WVNOAGNOIPTWPT-NDUABGMUSA-N"
"CHEMBL1201193";"LEVOBUPIVACAINE";"(-)-BUPIVACAINE|(S)-BUPIVACAINE|BUPIVACAINE (-)-FORM|BUPIVACAINE, (-)-|BUPIVACAINE, (S)-|L-BUPIVACAINE|LEVOBUPIVACAINE|NOVABUPI";"Small molecule";"4.0";"288.44";"113";"504";"3.90";"32.34";"2";"1";"0";"5";"N";"0.89";"13.62";"8.00";"4.52";"3.82";"1";"MOL";"0";"21";"3";"1";"0";"288.2202";"-1.36";"NEUTRAL";"C18H28N2O";"CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C";"LEBVLXFERQHONN-INIZCTEOSA-N"
"CHEMBL1171837";"PONATINIB";"AP-24534|AP24534|ICLUSIG|PONATINIB";"Small molecule";"4.0";"532.57";"995";"1349";"4.46";"65.77";"6";"1";"1";"4";"N";"0.39";"None";"7.62";"4.97";"4.54";"4";"MOL";"0";"39";"7";"1";"1";"532.2198";"-1.80";"NEUTRAL";"C29H27F3N6O";"Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12";"PHXJVRSECIGDHY-UHFFFAOYSA-N"
"CHEMBL1256772";"TIAPRIDE HYDROCHLORIDE";"GRAMALIL|ITALPRID|LUXOBEN|SEREPRILE|TIAPRIDAL|TIAPRIDE HCL|TIAPRIDE HYDROCHLORIDE|TIAPRIDEX";"Small molecule";"3.0";"364.90";"16";"24";"1.17";"75.71";"5";"1";"0";"8";"N";"0.78";"13.23";"7.64";"0.46";"0.02";"1";"MOL";"0";"22";"6";"1";"0";"328.1457";"-1.85";"NEUTRAL";"C15H25ClN2O4S";"CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC.Cl";"OTFDPNXIVHBTKW-UHFFFAOYSA-N"
"CHEMBL2107823";"GANDOTINIB";"GANDOTINIB|Gandotinib|LY-2784544|LY2784544";"Small molecule";"2.0";"469.95";"8";"17";"4.03";"83.37";"7";"2";"0";"6";"N";"0.44";"12.55";"5.72";"4.24";"4.23";"4";"MOL";"0";"33";"8";"2";"0";"469.1793";"-1.82";"NEUTRAL";"C23H25ClFN7O";"Cc1cc(Nc2cc(CN3CCOCC3)c3nc(C)c(Cc4ccc(Cl)cc4F)n3n2)n[nH]1";"SQSZANZGUXWJEA-UHFFFAOYSA-N"
"CHEMBL1201728";"DESVENLAFAXINE SUCCINATE";"DESVENLAFAXINE SUCCINATE|DESVENLAFAXINE SUCCINATE ANHYDROUS|DESVENLAFAXINE SUCCINATE HYDRATE|DESVENLAFAXINE SUCCINATE MONOHYDRATE|DVS ANHYDROUS|DVS-233|O-DESMETHYL VENLAFAXINE SUCCINATE|O-DESMETHYLVENLAFAXINE SUCCINATE|PRISTIQ|WY-45233|WY45233";"Small molecule";"4.0";"381.47";"2";"4";"2.73";"43.70";"3";"2";"0";"4";"N";"0.88";"10.11";"8.87";"2.29";"1.07";"1";"MOL";"0";"19";"3";"2";"0";"263.1885";"0.44";"BASE";"C20H31NO6";"CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1.O=C(O)CCC(=O)O";"ORUUBRMVQCKYHB-UHFFFAOYSA-N"
"CHEMBL274323";"ASPARTIC ACID";"ASPARTATE|ASPARTIC ACID|ASPARTIC ACID, L-|ASPARTIC ACID,L|DEAMIDATED ASPARAGINE|FEMA NO. 3656|L-ASPARTIC ACID|NSC-3973";"Small molecule";"3.0";"133.10";"48";"85";"-1.13";"100.62";"3";"3";"0";"3";"N";"0.45";"1.70";"9.61";"-3.50";"-5.75";"0";"MOL";"0";"9";"5";"4";"0";"133.0375";"1.08";"ZWITTERION";"C4H7NO4";"N[C@@H](CC(=O)O)C(=O)O";"CKLJMWTZIZZHCS-REOHCLBHSA-N"
"CHEMBL408701";"TAUROLITHOCHOLIC ACID";"TAUROLITHOCHOLIC ACID|Taurolithocholate|Tauroursodeoxycholic acid";"Small molecule";"3.0";"483.72";"20";"36";"4.43";"103.70";"4";"3";"0";"7";"N";"0.46";"-0.63";"None";"2.48";"1.08";"0";"MOL";"0";"33";"6";"3";"0";"483.3018";"1.66";"ACID";"C26H45NO5S";"C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C";"QBYUNVOYXHFVKC-GBURMNQMSA-N"
"CHEMBL1200345";"SODIUM SUCCINATE";"ANHYDROUS SODIUM SUCCINATE|BUTANEDIOIC ACID DISODIUM SALT|DISODIUM SUCCINATE|FEMA NO. 3277|SODIUM SUCCINATE|SODIUM SUCCINATE ANHYDROUS|SODIUM SUCCINATE, ANHYDROUS|SUCCINIC ACID DISODIUM SALT";"Small molecule";"4.0";"140.07";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"140.0086";"None";"None";"C4H5NaO4";"O=C([O-])CCC(=O)O.[Na+]";"KZQSXALQTHVPDQ-UHFFFAOYSA-M"
"CHEMBL1200531";"ALFENTANIL HYDROCHLORIDE";"ALFENTANIL|ALFENTANIL HYDROCHLORIDE|ALFENTANIL HYDROCHLORIDE CII|ALFENTANIL HYDROCHLORIDE MONOHYDRATE|Alfenta|R 39,209|R 39209|R-39,209|R-39209|RAPIFEN|RAPIFEN CONC|RAPIFEN DILUTE|RAPIFEN INTENSIVE CARE";"Small molecule";"4.0";"452.99";"6";"9";"1.38";"85.49";"8";"0";"0";"9";"N";"0.61";"None";"7.50";"2.81";"2.45";"2";"MOL";"0";"30";"9";"0";"0";"416.2536";"-0.92";"NEUTRAL";"C21H33ClN6O3";"CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1.Cl";"AQORHZJDCHLLJN-UHFFFAOYSA-N"
"CHEMBL1201020";"DISOPYRAMIDE PHOSPHATE";"DIRYTHMIN|DIRYTHMIN SA|DIRYTHMIN-SA|DISO-DURILES|DISOPYRAMIDE PHOSPHATE|ISOMIDE CR|NORPACE CR|NSC-756744|Norpace|RYTHMODAN|RYTHMODAN RET|SC-13957|SC-7031 PHOSPHATE";"Small molecule";"4.0";"437.48";"22";"32";"3.36";"59.22";"3";"1";"0";"8";"N";"0.80";"None";"10.42";"3.47";"0.57";"2";"MOL";"0";"25";"4";"2";"0";"339.2311";"-0.74";"BASE";"C21H32N3O5P";"CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C.O=P(O)(O)O";"CGDDQFMPGMYYQP-UHFFFAOYSA-N"
"CHEMBL1200464";"PROPARACAINE HYDROCHLORIDE";"AK-TAINE|Alcaine|KAINAIR|NSC-759896|Ophthaine|Ophthetic|PROPARACAINE HCL|PROPARACAINE HYDROCHLORIDE|PROXYMETACAINE|PROXYMETACAINE HYDROCHLORIDE|Paracaine";"Small molecule";"4.0";"330.86";"18";"26";"2.56";"64.79";"5";"1";"0";"9";"N";"0.56";"None";"8.96";"2.60";"1.03";"1";"MOL";"0";"21";"5";"2";"0";"294.1943";"-0.94";"BASE";"C16H27ClN2O3";"CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N.Cl";"BFUUJUGQJUTPAF-UHFFFAOYSA-N"
"CHEMBL2355051";"CLOMIPHENE";"CLOMIFENE|CLOMIPHENE|Clomiphene";"Small molecule";"4.0";"405.97";"64";"168";"6.56";"12.47";"2";"0";"1";"9";"N";"0.37";"None";"9.31";"6.47";"4.57";"3";"MOL";"0";"29";"2";"0";"1";"405.1859";"-0.67";"BASE";"C26H28ClNO";"CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1";"GKIRPKYJQBWNGO-UHFFFAOYSA-N"
"CHEMBL548";"DINOPROSTONE";"CERVIDIL|DINOPROSTONE|DINOPROSTONE BETA-CYCLODEXTRIN CLATHRATE|ENZAPROST E|MINPROSTIN E2|NSC-165560|NSC-196514|PREPIDIL|PROPESS|PROSTAGLANDIN E2|Prostin E2|U-12,062|U-12062";"Small molecule";"4.0";"352.47";"67";"260";"3.25";"94.83";"4";"3";"0";"12";"N";"0.37";"4.30";"None";"3.23";"0.26";"0";"MOL";"0";"25";"5";"3";"0";"352.2250";"2.03";"ACID";"C20H32O5";"CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O";"XEYBRNLFEZDVAW-ARSRFYASSA-N"
"CHEMBL2107760";"NEBENTAN";"HE-11|NEBENTAN|NEBENTAN POTASSIUM|Nebentan|YM-598|YM598";"Small molecule";"2.0";"491.53";"1";"1";"4.16";"125.42";"9";"1";"0";"9";"N";"0.37";"6.44";"0.63";"4.45";"3.70";"4";"MOL";"0";"35";"10";"1";"0";"491.1263";"-0.80";"ACID";"C24H21N5O5S";"COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC";"LONWRQOYFPYMQD-DTQAZKPQSA-N"
"CHEMBL255863";"NILOTINIB";"AMN 107|AMN-107|AMN107|NILOTINIB|NSC-747599|TASIGNA";"Small molecule";"4.0";"529.53";"1108";"2779";"6.36";"97.62";"7";"2";"2";"6";"N";"0.27";"12.38";"5.92";"5.36";"5.35";"5";"MOL";"0";"39";"8";"2";"2";"529.1838";"-1.94";"NEUTRAL";"C28H22F3N7O";"Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1";"HHZIURLSWUIHRB-UHFFFAOYSA-N"
"CHEMBL1909298";"PINAVERIUM BROMIDE";"DICETEL|LAT-1717|PINAVERIUM BROMIDE";"Small molecule";"4.0";"591.43";"3";"25";"5.29";"36.92";"4";"0";"2";"10";"N";"0.32";"None";"None";"0.67";"0.67";"1";"MOL";"0";"32";"5";"0";"2";"510.2213";"0.72";"NEUTRAL";"C26H41Br2NO4";"COc1cc(Br)c(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)cc1OC.[Br-]";"IKGXLCMLVINENI-UHFFFAOYSA-M"
"CHEMBL1014";"CANDESARTAN CILEXETIL";"AMIAS|Atacand|CANDESARTAN|CANDESARTAN 1-(((CYCLOHEXYLOXY)CARBONYL)OXY)ETHYL ESTER|CANDESARTAN CILEXETIL|NSC-758697|RATACAND|TCV-116";"Small molecule";"4.0";"610.67";"59";"162";"6.32";"143.34";"11";"1";"3";"10";"N";"0.14";"5.85";"1.45";"8.17";"6.90";"5";"MOL";"0";"45";"12";"1";"3";"610.2540";"-0.61";"ACID";"C33H34N6O6";"CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1";"GHOSNRCGJFBJIB-UHFFFAOYSA-N"
"CHEMBL1581";"PERINDOPRIL";"MCN-A-2833|PERINDOPRIL|Perindopril|S-9490";"Small molecule";"4.0";"368.47";"13";"57";"1.94";"95.94";"5";"2";"0";"8";"N";"0.64";"3.79";"5.48";"0.63";"-0.85";"0";"MOL";"0";"26";"7";"2";"0";"368.2311";"0.08";"ACID";"C19H32N2O5";"CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC";"IPVQLZZIHOAWMC-QXKUPLGCSA-N"
"CHEMBL344159";"TOLVAPTAN";"JINARC|JYNARQUE|OPC-41061|OPC-41061(TOLVAPTAN)|SAMSCA|TOLVAPTAN";"Small molecule";"4.0";"448.95";"44";"183";"5.68";"69.64";"3";"2";"1";"3";"N";"0.54";"None";"None";"5.35";"5.35";"3";"MOL";"0";"32";"5";"2";"1";"448.1554";"-1.43";"NEUTRAL";"C26H25ClN2O3";"Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)c(C)c1";"GYHCTFXIZSNGJT-UHFFFAOYSA-N"
"CHEMBL1200813";"ACEBUTOLOL HYDROCHLORIDE";"ACEBUT HCL|ACEBUTOLOL HCL|ACEBUTOLOL HYDROCHLORIDE|ACETANOL|B 17803A|B-17803A|IL-17803A|M&B 17803A|M&B-17803A|NEPTAL|NSC-757412|PRENT|SECTRAL 200|SECTRAL 400|Sectral";"Small molecule";"4.0";"372.89";"17";"31";"2.37";"87.66";"5";"3";"0";"10";"N";"0.57";"13.91";"9.57";"1.53";"-0.60";"1";"MOL";"0";"24";"6";"3";"0";"336.2049";"-0.95";"BASE";"C18H29ClN2O4";"CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1.Cl";"KTUFKADDDORSSI-UHFFFAOYSA-N"
"CHEMBL688";"FENTANYL CITRATE";"ABSTRAL|Actiq|FENTANYL BUCCAL|FENTANYL CITRATE|FENTANYL CITRATE CII|FENTANYL CITRATE PRESERVATIVE FREE|Fentanyl|Fentora|INSTANYL|KW-2246|LAZANDA|LEPTANAL|MCN-JR-4263-49|ONSOLIS|R-4263|SUBLIMAZE PRESERVATIVE FREE|Sublimaze|THALAMONAL";"Small molecule";"4.0";"528.60";"5";"34";"4.14";"23.55";"2";"0";"0";"6";"N";"0.79";"None";"8.77";"3.82";"2.43";"2";"MOL";"0";"25";"3";"0";"0";"336.2202";"-1.26";"BASE";"C28H36N2O8";"CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O";"IVLVTNPOHDFFCJ-UHFFFAOYSA-N"
"CHEMBL107874";"TRIDECANOATE";"TRIDECANOATE|Tridecanoic Acid|Tridecanoic Acid Anion";"Small molecule";"2.0";"214.35";"5";"13";"4.38";"37.30";"1";"1";"0";"11";"N";"0.52";"4.95";"None";"4.92";"2.51";"0";"MOL";"0";"15";"2";"1";"0";"214.1933";"0.46";"ACID";"C13H26O2";"CCCCCCCCCCCCC(=O)O";"SZHOJFHSIKHZHA-UHFFFAOYSA-N"
"CHEMBL1650619";"PYRITHIONE";"NSC-179790|OMADINE";"Small molecule";"4.0";"127.17";"11";"14";"1.45";"25.16";"3";"1";"0";"0";"Y";"0.42";"8.24";"None";"0.90";"0.85";"1";"MOL";"0";"8";"2";"1";"0";"127.0092";"-0.57";"NEUTRAL";"C5H5NOS";"On1ccccc1=S";"YBBJKCMMCRQZMA-UHFFFAOYSA-N"
"CHEMBL278398";"PHENINDAMINE";"NU-1504|Nolahist|PHENINDAMINE|Thephorin";"Small molecule";"4.0";"261.37";"4";"10";"3.92";"3.24";"1";"0";"0";"1";"N";"0.75";"None";"9.00";"3.62";"2.01";"2";"MOL";"0";"20";"1";"0";"0";"261.1517";"0.14";"BASE";"C19H19N";"CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12";"ISFHAYSTHMVOJR-UHFFFAOYSA-N"
"CHEMBL2105734";"SEPANTRONIUM BROMIDE";"SEPANTRONIUM BROMIDE|YM 155|YM-155|YM155";"Small molecule";"2.0";"443.30";"13";"20";"1.34";"77.96";"6";"0";"0";"5";"N";"0.50";"None";"0.58";"-3.72";"-3.72";"3";"MOL";"0";"27";"7";"0";"0";"363.1452";"-0.55";"NEUTRAL";"C20H19BrN4O3";"COCC[n+]1c2c(n(Cc3cnccn3)c1C)C(=O)c1ccccc1C2=O.[Br-]";"QBIYUDDJPRGKNJ-UHFFFAOYSA-M"
"CHEMBL887";"RASAGILINE";"AGN-1135|Azilect|NSC-759639|RASAGILINE|TV-1030";"Small molecule";"4.0";"171.24";"25";"248";"1.90";"12.03";"1";"1";"0";"2";"Y";"0.67";"None";"8.40";"2.30";"1.27";"1";"MOL";"0";"13";"1";"1";"0";"171.1048";"-0.63";"NEUTRAL";"C12H13N";"C#CCN[C@@H]1CCc2ccccc21";"RUOKEQAAGRXIBM-GFCCVEGCSA-N"
"CHEMBL1200323";"LABETALOL HYDROCHLORIDE";"AH 5158A|AH-5158A|AH-5158A HYDROCHLORIDE|IBIDOMIDE HYDROCHLORIDE|LABETALOL HCL|LABETALOL HYDROCHLORIDE|LABETALOL HYDROCHLORIDE IN DEXTROSE|LABETALOL HYDROCHLORIDE IN SODIUM CHLORIDE|LABETALOL HYDROCLORIDE|LABROCOL|NSC-290312|Normodyne|SCH 15719W|SCH-15719W|SCH-15719W HYDROCHLORIDE|Trandate";"Small molecule";"4.0";"364.87";"34";"86";"2.14";"95.58";"4";"4";"0";"8";"N";"0.60";"8.05";"9.80";"1.89";"1.26";"2";"MOL";"0";"24";"5";"5";"0";"328.1787";"-0.21";"BASE";"C19H25ClN2O3";"CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1.Cl";"WQVZLXWQESQGIF-UHFFFAOYSA-N"
"CHEMBL448";"PENTOBARBITAL";"MEBUBARBITAL|MEBUMAL|NSC-28708|Nembutal|PENTOBARBITAL|PENTOBARBITAL CALCIUM|PENTOBARBITAL CII|PENTOBARBITONE|Pentobarbital";"Small molecule";"4.0";"226.28";"31";"499";"1.18";"75.27";"3";"2";"0";"4";"N";"0.71";"7.48";"None";"1.89";"1.64";"0";"MOL";"0";"16";"5";"2";"0";"226.1317";"0.29";"NEUTRAL";"C11H18N2O3";"CCCC(C)C1(CC)C(=O)NC(=O)NC1=O";"WEXRUCMBJFQVBZ-UHFFFAOYSA-N"
"CHEMBL521851";"PICTILISIB";"CDC-0941|GDC 0941|GDC-0941|PICTILISIB|PICTRELISIB|Pictilisib|RG-7321";"Small molecule";"2.0";"513.65";"1075";"2523";"2.15";"107.55";"9";"1";"1";"5";"N";"0.43";"11.60";"5.98";"2.46";"2.44";"4";"MOL";"0";"35";"10";"1";"1";"513.1617";"-2.11";"NEUTRAL";"C23H27N7O3S2";"CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1";"LHNIIDJUOCFXAP-UHFFFAOYSA-N"
"CHEMBL167731";"PIXANTRONE";"BBR 2778|BBR-2778|PIXANTRONE";"Small molecule";"4.0";"325.37";"3";"24";"0.60";"123.13";"7";"4";"0";"6";"N";"0.52";"None";"9.52";"0.35";"-3.24";"2";"MOL";"0";"24";"7";"6";"1";"325.1539";"-0.16";"BASE";"C17H19N5O2";"NCCNc1ccc(NCCN)c2c1C(=O)c1ccncc1C2=O";"PEZPMAYDXJQYRV-UHFFFAOYSA-N"
"CHEMBL4594292";"TEPOTINIB HYDROCHLORIDE";"MSC2156119J|TEPMETKO|TEPOTINIB HYDROCHLORIDE|TEPOTINIB HYDROCHLORIDE HYDRATE";"Small molecule";"4.0";"547.06";"";"";"4.01";"96.93";"8";"0";"0";"7";"N";"0.38";"None";"9.13";"4.00";"2.26";"4";"MOL";"0";"37";"8";"0";"0";"492.2274";"-1.73";"BASE";"C29H31ClN6O3";"CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1.Cl.O";"KZVOMLRKFJUTLK-UHFFFAOYSA-N"
"CHEMBL3989646";"PIRBUTEROL HYDROCHLORIDE";"BRONCOCOR|CP-24,314-1|CP-24314-1|EXIREL|NSC-355078|PIRBUTEROL DIHYDROCHLORIDE|PIRBUTEROL HYDROCHLORIDE|PYRBUTEROL HYDROCHLORIDE";"Small molecule";"4.0";"313.23";"";"";"0.70";"85.61";"5";"4";"0";"4";"N";"0.62";"8.79";"9.59";"-0.66";"-1.78";"1";"MOL";"0";"17";"5";"4";"0";"240.1474";"0.20";"BASE";"C12H22Cl2N2O3";"CC(C)(C)NCC(O)c1ccc(O)c(CO)n1.Cl.Cl";"XIDFCZTVVCWBGN-UHFFFAOYSA-N"
"CHEMBL1015";"EVANS BLUE";"";"Small molecule";"4.0";"872.89";"72";"82";"6.67";"359.42";"16";"8";"4";"9";"N";"0.04";"-3.48";"0.83";"-2.69";"-3.61";"6";"MOL";"0";"58";"20";"10";"4";"872.0546";"-0.18";"ACID";"C34H28N6O14S4";"Cc1cc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4c3O)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O";"COXVTLYNGOIATD-HVMBLDELSA-N"
"CHEMBL405821";"SENICAPOC";"ICA-17043|PF-05416266|SENICAPOC|Senicapoc";"Small molecule";"3.0";"323.34";"18";"35";"3.78";"43.09";"1";"1";"0";"4";"N";"0.73";"None";"None";"4.46";"4.46";"3";"MOL";"0";"24";"2";"2";"0";"323.1122";"-0.61";"NEUTRAL";"C20H15F2NO";"NC(=O)C(c1ccccc1)(c1ccc(F)cc1)c1ccc(F)cc1";"SCTZUZTYRMOMKT-UHFFFAOYSA-N"
"CHEMBL3304244";"LY-2940094";"BTRX-246040|J3.309.394B|LY-2940094";"Small molecule";"2.0";"480.97";"";"";"4.40";"63.41";"7";"1";"0";"4";"N";"0.60";"None";"7.97";"3.49";"2.81";"3";"MOL";"0";"32";"6";"1";"0";"480.1198";"-1.20";"NEUTRAL";"C22H23ClF2N4O2S";"Cc1nn(-c2ncccc2CO)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12";"NKQHBJNRBKHUQR-UHFFFAOYSA-N"
"CHEMBL1200649";"QUINUPRISTIN";"QUINUPRISTIN|RP 57669|RP-57669";"Small molecule";"4.0";"1022.24";"6";"34";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1021.4732";"None";"None";"C53H67N9O10S";"CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)[C@H](CS[C@@H]3CN4CCC3CC4)CN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O";"WTHRRGMBUAHGNI-LCYNINFDSA-N"
"CHEMBL593429";"ALLANTOIN";"ALLANTOIN|ALWEXTIN|CORDIANINE|DL-ALLANTOIN|IDELALISIB METABOLITE M1A|NSC-7606|PSORALON|SD 101|SEPTALAN";"Small molecule";"2.0";"158.12";"80";"89";"-2.18";"113.32";"3";"4";"0";"1";"N";"0.33";"7.95";"None";"-2.36";"-2.47";"0";"MOL";"0";"11";"7";"5";"0";"158.0440";"0.43";"NEUTRAL";"C4H6N4O3";"NC(=O)NC1NC(=O)NC1=O";"POJWUDADGALRAB-UHFFFAOYSA-N"
"CHEMBL562967";"MERICITABINE";"3',5'-DIISOBUTYRYL PSI 6130|MERICITABINE|PSI 6130 DIISOBUTYRATE|R 7128|R-7128|R7128|RG 7128|RO-5024048|RO5024048|RO5024048; R7128";"Small molecule";"2.0";"399.42";"7";"25";"1.22";"122.74";"9";"1";"0";"6";"N";"0.71";"None";"None";"1.74";"1.74";"1";"MOL";"0";"28";"9";"2";"0";"399.1806";"0.95";"NEUTRAL";"C18H26FN3O6";"CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(F)[C@@H]1OC(=O)C(C)C";"MLESJYFEMSJZLZ-MAAOGQSESA-N"
"CHEMBL210651";"APRICITABINE";"APRICITABINE|AVX-754|BCH-10618|BCH-10652, (-)-|SPD -754";"Small molecule";"3.0";"229.26";"6";"68";"-0.59";"90.37";"7";"2";"0";"2";"N";"0.70";"None";"None";"-0.99";"-0.99";"1";"MOL";"0";"15";"6";"3";"0";"229.0521";"0.67";"NEUTRAL";"C8H11N3O3S";"Nc1ccn([C@H]2CO[C@@H](CO)S2)c(=O)n1";"RYMCFYKJDVMSIR-RNFRBKRXSA-N"
"CHEMBL1200616";"CHLOROTHIAZIDE SODIUM";"CHLOROTHIAZIDE SODIUM|CHLOROTHIAZIDE SODIUM SALT|Diuril";"Small molecule";"4.0";"317.71";"";"";"-0.06";"118.69";"5";"2";"0";"1";"N";"0.75";"6.49";"None";"-0.31";"-1.00";"1";"MOL";"0";"17";"7";"3";"0";"294.9488";"-1.25";"ACID";"C7H5ClN3NaO4S2";"NS(=O)(=O)c1cc2c(cc1Cl)N=C[N-]S2(=O)=O.[Na+]";"CPIWHAFLBZQYLQ-UHFFFAOYSA-N"
"CHEMBL1269258";"CE-326597";"CE-326,597|CE-326597";"Small molecule";"2.0";"594.72";"12";"109";"6.53";"87.12";"5";"1";"2";"8";"N";"0.22";"None";"1.22";"5.98";"5.98";"6";"MOL";"0";"45";"8";"1";"2";"594.2743";"-1.07";"NEUTRAL";"C37H34N6O2";"CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21";"UBNMGTSDHSQBEL-PMERELPUSA-N"
"CHEMBL3140361";"ETHAMBUTOL HYDROCHLORIDE";"CL 40881|CL-40881|DADIBUTOL|DEXAMBUTOL|EBUTOL|ETAPIAM|ETHAMBUTOL DIHYDROCHLORIDE|ETHAMBUTOL HCL|ETHAMBUTOL HYDROCHLORIDE|ETHAMBUTOLI HYDROCHLORIDUM|ETIBI|MYCOBUTOL|MYNAH 200|MYNAH 250|MYNAH 300|MYNAH 365|Myambutol|NSC-757022|SERVAMBUTOL|TAMBUTOL|TIBUTOL";"Small molecule";"4.0";"277.24";"12";"27";"-0.29";"64.52";"4";"4";"0";"9";"N";"0.39";"None";"9.55";"-0.06";"-2.25";"0";"MOL";"0";"14";"4";"4";"0";"204.1838";"0.06";"BASE";"C10H26Cl2N2O2";"CC[C@@H](CO)NCCN[C@@H](CC)CO.Cl.Cl";"AUAHHJJRFHRVPV-BZDVOYDHSA-N"
"CHEMBL4080062";"BFH-772";"BFH-722|BFH-772|BFH722|BFH772";"Small molecule";"2.0";"439.39";"3";"3";"5.19";"84.34";"5";"2";"1";"5";"N";"0.45";"13.90";"2.04";"4.42";"4.42";"4";"MOL";"0";"32";"6";"2";"1";"439.1144";"-1.35";"NEUTRAL";"C23H16F3N3O3";"O=C(Nc1cccc(C(F)(F)F)c1)c1cccc2cc(Oc3cc(CO)ncn3)ccc12";"JNLSTLQFDDAULK-UHFFFAOYSA-N"
"CHEMBL3989920";"PITAVASTATIN SODIUM";"NIKITA|PITAVASTATIN SODIUM";"Small molecule";"4.0";"443.45";"";"";"4.52";"90.65";"4";"3";"0";"8";"N";"0.50";"4.13";"4.86";"2.92";"0.89";"3";"MOL";"0";"31";"5";"3";"0";"421.1689";"0.25";"ACID";"C25H23FNNaO4";"O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.[Na+]";"NBDQGOCGYHMDSJ-NRFPMOEYSA-M"
"CHEMBL926";"DOBUTAMINE";"COMPOUND 81929|COMPOUND-81929|DL-DOBUTAMINE|DOBUTAMINE|Dobutamine|Dobutrex|RACEMIC DOBUTAMINE";"Small molecule";"4.0";"301.39";"153";"1216";"2.96";"72.72";"4";"4";"0";"7";"N";"0.59";"10.14";"9.27";"2.62";"1.16";"2";"MOL";"0";"22";"4";"4";"0";"301.1678";"0.39";"BASE";"C18H23NO3";"CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1";"JRWZLRBJNMZMFE-UHFFFAOYSA-N"
"CHEMBL1232510";"SOLITHROMYCIN";"CEM 101|CEM-101|OP 1068|OP-1068|SOLITHROMYCIN";"Small molecule";"3.0";"845.02";"11";"42";"4.60";"197.87";"15";"2";"2";"11";"N";"0.14";"12.83";"7.68";"5.76";"5.30";"2";"MOL";"0";"60";"16";"3";"2";"844.4746";"0.53";"NEUTRAL";"C43H65FN6O10";"CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]12C";"IXXFZUPTQVDPPK-ZAWHAJPISA-N"
"CHEMBL4297274";"CT-2584";"CT 2584|CT-2584";"Small molecule";"2.0";"533.80";"";"";"5.43";"94.08";"8";"2";"2";"23";"N";"0.19";"None";"10.17";"6.58";"3.94";"2";"MOL";"0";"38";"8";"2";"2";"533.4305";"-0.35";"BASE";"C30H55N5O3";"CCCCCCCCCCCCNCC(O)CCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O";"MZNMZWZGUGFQJP-UHFFFAOYSA-N"
"CHEMBL1456";"MYCOPHENOLATE MOFETIL";"ARZIP|Cellcept|MYCLAUSEN|MYCOPHENOLATE MOFETIL|MYCOPHENOLIC ACID 2-(4-MORPHOLINYL)ETHYL ESTER|MYCOPHENYLATE MOFETIL|MYFENAX|NSC-724229|NSC-758905|RS-61443";"Small molecule";"4.0";"433.50";"128";"765";"2.52";"94.53";"8";"1";"0";"9";"N";"0.47";"9.76";"6.19";"3.47";"3.45";"1";"MOL";"0";"31";"8";"1";"0";"433.2101";"0.73";"NEUTRAL";"C23H31NO7";"COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2";"RTGDFNSFWBGLEC-SYZQJQIISA-N"
"CHEMBL3545308";"ROCILETINIB";"AVL-301|CNX-419|CO-1686|CS-1631|ROCILETINIB|Rociletinib";"Small molecule";"3.0";"555.56";"294";"440";"4.78";"111.72";"8";"3";"1";"8";"N";"0.34";"13.63";"4.34";"4.10";"4.10";"3";"MOL";"0";"40";"10";"3";"1";"555.2206";"-1.48";"NEUTRAL";"C27H28F3N7O3";"C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1";"HUFOZJXAKZVRNJ-UHFFFAOYSA-N"
"CHEMBL61780";"TEZOSENTAN";"ACT-050089|Ro 61-0612|Ro-610612|TEZOSENTAN|Tezosentan|Veletri";"Small molecule";"3.0";"605.64";"7";"14";"3.21";"200.11";"13";"3";"2";"12";"N";"0.19";"3.53";"3.08";"3.29";"1.13";"5";"MOL";"0";"43";"15";"3";"2";"605.1805";"-1.13";"ACID";"C27H27N9O6S";"COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2ccnc(-c3nnn[nH]3)c2)nc1OCCO";"TUYWTLTWNJOZNY-UHFFFAOYSA-N"
"CHEMBL492399";"VERUBULIN";"AZIXA|MPC-6827|MX-128495|VERUBULIN";"Small molecule";"2.0";"279.34";"37";"117";"3.71";"38.25";"4";"0";"0";"3";"N";"0.73";"None";"4.94";"3.91";"3.91";"3";"MOL";"0";"21";"4";"0";"0";"279.1372";"-1.10";"NEUTRAL";"C17H17N3O";"COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1";"SNHCRNMVYDHVDT-UHFFFAOYSA-N"
"CHEMBL1332032";"TRIFLUSAL";"TRIFLUSAL";"Small molecule";"3.0";"248.16";"14";"21";"2.33";"63.60";"3";"1";"0";"2";"N";"0.64";"3.39";"None";"2.12";"-1.29";"1";"MOL";"0";"17";"4";"1";"0";"248.0296";"-0.40";"ACID";"C10H7F3O4";"CC(=O)Oc1cc(C(F)(F)F)ccc1C(=O)O";"RMWVZGDJPAKBDE-UHFFFAOYSA-N"
"CHEMBL3753858";"RIDINILAZOLE";"RIDINILAZOLE|SMT-19969|SMT19969";"Small molecule";"3.0";"388.43";"5";"10";"5.23";"83.14";"4";"2";"1";"3";"N";"0.43";"11.07";"5.35";"3.81";"3.80";"6";"MOL";"0";"30";"6";"2";"1";"388.1436";"-0.62";"NEUTRAL";"C24H16N6";"c1cc(-c2nc3cc(-c4ccc5[nH]c(-c6ccncc6)nc5c4)ccc3[nH]2)ccn1";"UHQFBTAJFNVZIV-UHFFFAOYSA-N"
"CHEMBL2104864";"APLINDORE FUMARATE";"APLINDORE FUMARATE|DAB-452|PALINDORE|PALINDORE FUMARATE";"Small molecule";"2.0";"426.43";"";"";"2.11";"59.59";"4";"2";"0";"4";"N";"0.91";"12.39";"8.69";"2.01";"0.70";"2";"MOL";"0";"23";"5";"2";"0";"310.1317";"-0.24";"BASE";"C22H22N2O7";"O=C(O)/C=C/C(=O)O.O=C1Cc2c(ccc3c2O[C@@H](CNCc2ccccc2)CO3)N1";"GELJVTSEGKGLDF-QDSMGTAFSA-N"
"CHEMBL4446357";"EBVACICLIB";"EBVACICLIB|PF-06873600";"Small molecule";"2.0";"471.53";"5";"5";"2.04";"117.42";"8";"2";"0";"5";"N";"0.69";"None";"2.62";"-0.14";"-0.14";"2";"MOL";"0";"32";"9";"2";"0";"471.1752";"-0.85";"NEUTRAL";"C20H27F2N5O4S";"C[C@@]1(O)CCC[C@H]1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21";"QIEKHLDZKRQLLN-FOIQADDNSA-N"
"CHEMBL1672";"CEFPODOXIME";"CEFPODOXIME|Cefpodoxime|EPOXIM|ORELOX|ORELOX PAED";"Small molecule";"4.0";"427.46";"20";"182";"-0.54";"156.44";"10";"3";"0";"7";"N";"0.30";"2.75";"3.61";"-1.27";"-3.99";"1";"MOL";"0";"28";"11";"4";"1";"427.0620";"-0.13";"ACID";"C15H17N5O6S2";"COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1";"WYUSVOMTXWRGEK-HBWVYFAYSA-N"
"CHEMBL3317856";"GEPOTIDACIN";"GEPOTIDACIN|GSK-2140944|GSK2140944";"Small molecule";"3.0";"448.53";"22";"89";"1.09";"94.28";"9";"1";"0";"5";"N";"0.62";"None";"8.62";"0.16";"-1.09";"3";"MOL";"0";"33";"9";"1";"0";"448.2223";"-0.89";"BASE";"C24H28N6O3";"O=c1ccc2ncc(=O)n3c2n1C[C@H]3CN1CCC(NCc2cc3c(cn2)OCCC3)CC1";"PZFAZQUREQIODZ-LJQANCHMSA-N"
"CHEMBL319669";"PAFURAMIDINE";"PAFURAMIDINE";"Small molecule";"3.0";"364.41";"25";"142";"3.57";"103.36";"5";"4";"0";"6";"N";"0.30";"None";"8.83";"2.97";"0.68";"3";"MOL";"0";"27";"7";"4";"0";"364.1535";"-0.23";"BASE";"C20H20N4O3";"CONC(=N)c1ccc(-c2ccc(-c3ccc(C(=N)NOC)cc3)o2)cc1";"UKOQVLAXCBRRGH-UHFFFAOYSA-N"
"CHEMBL3989865";"MIPSAGARGIN";"G-202|MIPSAGARGIN";"Small molecule";"2.0";"1409.54";"3";"3";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1408.6636";"None";"None";"C66H100N6O27";"C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCCCCCCCCCCNC(=O)C[C@H](N)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O";"UPYNTAIBQVNPIH-ODMLWHIESA-N"
"CHEMBL1201782";"FOSAPREPITANT DIMEGLUMINE";"EMEND|FOSAPREPITANT (AS DIMEGLUMINE)|FOSAPREPITANT DIMEGLUMINE|FOSAPREPITANT MEGLUMINE|MK-0517";"Small molecule";"4.0";"1004.84";"2";"4";"4.37";"129.91";"7";"3";"1";"7";"N";"0.26";"0.36";"3.90";"2.71";"-0.48";"3";"MOL";"0";"41";"10";"3";"1";"614.1165";"-0.63";"ACID";"C37H56F7N6O16P";"CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.C[C@@H](O[C@H]1OCCN(Cc2nn(P(=O)(O)O)c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1";"VRQHBYGYXDWZDL-OOZCZQCLSA-N"
"CHEMBL2105741";"TRAMETINIB DIMETHYL SULFOXIDE";"GSK-1120212B|GSK1120212B|MEKINIST|TRAMETINIB DIMETHYL SULFOXIDE";"Small molecule";"4.0";"693.54";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"693.0918";"None";"None";"C28H29FIN5O5S";"CC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1.C[S+](C)[O-]";"OQUFJVRYDFIQBW-UHFFFAOYSA-N"
"CHEMBL1200831";"SPIRAPRIL HYDROCHLORIDE";"Renormax|SCH 33844|SCH-33844|SPIRAPRIL HCL|SPIRAPRIL HYDROCHLORIDE";"Small molecule";"4.0";"503.09";"1";"1";"2.39";"95.94";"7";"2";"0";"9";"N";"0.54";"3.62";"5.20";"1.60";"-0.03";"1";"MOL";"0";"31";"7";"2";"0";"466.1596";"-0.12";"ACID";"C22H31ClN2O5S2";"CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2.Cl";"CLDOLNORSLLQDI-OOAIBONUSA-N"
"CHEMBL4297507";"DELGOCITINIB";"DELGOCITINIB|JTE-052|JTE-052A|LEO 124249|LEO 124249A|LEO-124249|LEO-124249A";"Small molecule";"3.0";"310.36";"13";"54";"1.30";"88.91";"5";"1";"0";"2";"N";"0.90";"9.14";"6.43";"0.65";"0.60";"2";"MOL";"0";"23";"7";"1";"0";"310.1542";"-0.80";"NEUTRAL";"C16H18N6O";"C[C@H]1CN(C(=O)CC#N)[C@]12CCN(c1ncnc3[nH]ccc13)C2";"LOWWYYZBZNSPDT-ZBEGNZNMSA-N"
"CHEMBL1201203";"BENZTROPINE";"BENZATROPINE|BENZTROPINE|COBRENTIN|NK-02";"Small molecule";"4.0";"307.44";"129";"371";"4.42";"12.47";"2";"0";"0";"4";"N";"0.83";"None";"9.54";"4.19";"2.06";"2";"MOL";"0";"23";"2";"0";"0";"307.1936";"0.20";"BASE";"C21H25NO";"CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccccc1)C2";"GIJXKZJWITVLHI-PMOLBWCYSA-N"
"CHEMBL1200873";"PHENTOLAMINE MESYLATE";"MESYLATE PHENTOLAMINE|NV-101|ORAVERSE|PHENTOLAMINE MESILATE|PHENTOLAMINE MESYLATE|PHENTOLAMINE METHANESULFONATE|ROGITINE|Regitine";"Small molecule";"4.0";"377.47";"29";"49";"2.84";"47.86";"4";"2";"0";"4";"N";"0.91";"9.78";"9.02";"2.52";"1.30";"2";"MOL";"0";"21";"4";"2";"0";"281.1528";"-0.24";"BASE";"C18H23N3O4S";"CS(=O)(=O)O.Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1";"OGIYDFVHFQEFKQ-UHFFFAOYSA-N"
"CHEMBL7413";"METHOHEXITAL";"METHOHEXITAL|METHOHEXITAL CIV|METHOHEXITONE";"Small molecule";"4.0";"262.31";"8";"66";"1.31";"66.48";"3";"1";"0";"3";"N";"0.47";"7.73";"None";"2.29";"2.12";"0";"MOL";"0";"19";"5";"1";"0";"262.1317";"0.36";"NEUTRAL";"C14H18N2O3";"C=CCC1(C(C)C#CCC)C(=O)NC(=O)N(C)C1=O";"NZXKDOXHBHYTKP-UHFFFAOYSA-N"
"CHEMBL2104415";"MOXIDECTIN";"CL 301,423|CL-301,423|CL-301423|MOXIDECTIN|MOXIDECTIN FOR VETERINARY USE|NSC-760424";"Small molecule";"4.0";"639.83";"1";"1";"5.73";"116.04";"9";"2";"2";"3";"N";"0.23";"12.55";"2.81";"5.67";"5.67";"0";"MOL";"0";"46";"9";"2";"2";"639.3771";"2.41";"NEUTRAL";"C37H53NO8";"CO/N=C1\C[C@]2(C[C@@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)O[C@H](/C(C)=C/C(C)C)[C@H]1C";"YZBLFMPOMVTDJY-LSGXYNIPSA-N"
"CHEMBL258918";"MESTEROLONE";"ANDROVIRON|MESTEROLONE|NSC-75054|PRO-VIRON|PROVIRON|SH 723|SH-723|TESTIWOP";"Small molecule";"4.0";"304.47";"4";"21";"4.21";"37.30";"2";"1";"0";"0";"N";"0.73";"None";"None";"3.70";"3.70";"0";"MOL";"0";"22";"2";"1";"0";"304.2402";"2.54";"NEUTRAL";"C20H32O2";"C[C@H]1CC(=O)C[C@@H]2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@]21C";"UXYRZJKIQKRJCF-TZPFWLJSSA-N"
"CHEMBL1683";"HYDROCORTISONE BUTYRATE";"CORTISOL 17-BUTYRATE|HYDROCORTISONE 17-BUTYRATE|HYDROCORTISONE BUTYRATE|HYDROCORTISONE-17-BUTYRATE|LOCOID C|LOCOID CRELO|LOCOID LIPOCREAM|Locoid|NSC-758433";"Small molecule";"4.0";"432.56";"16";"29";"3.13";"100.90";"6";"2";"0";"5";"N";"0.65";"13.75";"None";"2.86";"2.86";"0";"MOL";"0";"31";"6";"2";"0";"432.2512";"2.14";"NEUTRAL";"C25H36O6";"CCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C";"BMCQMVFGOVHVNG-TUFAYURCSA-N"
"CHEMBL46516";"FLUSPIRILENE";"FLUSPIRILENE|Imap|MCN-JR-6218|R 6218|R-6218|REDEPTIN|Redeptin";"Small molecule";"4.0";"475.58";"82";"243";"5.31";"35.58";"3";"1";"1";"7";"N";"0.50";"11.99";"9.31";"5.78";"3.87";"3";"MOL";"0";"35";"4";"1";"1";"475.2435";"-0.58";"BASE";"C29H31F2N3O";"O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2";"QOYHHIBFXOOADH-UHFFFAOYSA-N"
"CHEMBL1422";"SITAGLIPTIN";"JANUVIA|LEZ-763|LEZ763|MK-0431|SITAGLIPTIN";"Small molecule";"4.0";"407.32";"48";"321";"2.02";"77.04";"5";"1";"0";"4";"N";"0.62";"None";"8.78";"1.26";"-0.14";"2";"MOL";"0";"28";"6";"2";"0";"407.1181";"-1.40";"BASE";"C16H15F6N5O";"N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F";"MFFMDFFZMYYVKS-SECBINFHSA-N"
"CHEMBL542";"AMINOBENZOIC ACID";"4-AMINOBENZOATE|4-Aminobenzoic Acid|AMINOBENZOIC ACID|Aminobenzoic Acid|BENZOIC ACID, 4-AMINO|NSC-7627|P-AMINOBENZOIC ACID|PABA|PARA-AMINOBENZOIC ACID|RVPaba Lipstick";"Small molecule";"4.0";"137.14";"88";"149";"0.97";"63.32";"2";"2";"0";"1";"N";"0.57";"4.77";"2.69";"0.80";"-1.80";"1";"MOL";"0";"10";"3";"3";"0";"137.0477";"-0.07";"ACID";"C7H7NO2";"Nc1ccc(C(=O)O)cc1";"ALYNCZNDIQEVRV-UHFFFAOYSA-N"
"CHEMBL231616";"TRIAPINE";"3-AP|NSC-663249|OCX 191|OCX-0191|OCX-191|PAN-811|TRIAPINE";"Small molecule";"3.0";"195.25";"103";"193";"-0.17";"89.32";"4";"3";"0";"2";"N";"0.35";"11.67";"3.57";"0.29";"0.29";"1";"MOL";"0";"13";"5";"5";"0";"195.0579";"-1.80";"NEUTRAL";"C7H9N5S";"NC(=S)N/N=C/c1ncccc1N";"XMYKNCNAZKMVQN-NYYWCZLTSA-N"
"CHEMBL3545042";"SELURAMPANEL";"BGG-492|BGG492|SELURAMPANEL|Selurampanel";"Small molecule";"2.0";"377.43";"";"";"0.72";"118.85";"7";"2";"0";"4";"N";"0.69";"8.30";"2.13";"1.54";"1.52";"3";"MOL";"0";"26";"9";"2";"0";"377.1158";"-0.93";"NEUTRAL";"C16H19N5O4S";"CC(C)c1cc2[nH]c(=O)n(NS(C)(=O)=O)c(=O)c2cc1-c1ccnn1C";"MCECSFFXUPEPDB-UHFFFAOYSA-N"
"CHEMBL4594421";"DEUTENZALUTAMIDE";"DEUTENZALUTAMIDE|ENZALUTAMIDE D3|HC 1119|HC-1119|HC1119";"Small molecule";"3.0";"467.46";"";"";"3.99";"76.44";"4";"1";"0";"3";"N";"0.55";"13.05";"None";"4.16";"4.16";"2";"MOL";"0";"32";"6";"1";"0";"464.0930";"-1.50";"NEUTRAL";"C21H16F4N4O2S";"[2H]C([2H])([2H])NC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F";"WXCXUHSOUPDCQV-HPRDVNIFSA-N"
"CHEMBL978";"METHACHOLINE";"METHACHOLINE|METHACHOLINE CATION|METHACHOLINE ION|Methacholine|Provocholine";"Small molecule";"4.0";"160.24";"17";"26";"0.64";"26.30";"2";"0";"0";"3";"Y";"0.45";"None";"None";"-3.80";"-3.80";"0";"MOL";"0";"11";"3";"0";"0";"160.1332";"1.13";"NEUTRAL";"C8H18NO2+";"CC(=O)OC(C)C[N+](C)(C)C";"NZWOPGCLSHLLPA-UHFFFAOYSA-N"
"CHEMBL2096895";"PRADEFOVIR";"PRADEFOVIR";"Small molecule";"3.0";"423.80";"2";"4";"3.41";"114.38";"9";"1";"0";"6";"N";"0.47";"None";"3.75";"1.81";"1.81";"3";"MOL";"0";"28";"9";"2";"0";"423.0863";"-0.70";"NEUTRAL";"C17H19ClN5O4P";"Nc1ncnc2c1ncn2CCOC[P@@]1(=O)OCC[C@@H](c2cccc(Cl)c2)O1";"GWNHAOBXDGOXRR-HJFSHJIFSA-N"
"CHEMBL257978";"DABUZALGRON";"Dabuzalgron|Ro 115-1240|Ro-115-1240";"Small molecule";"2.0";"317.80";"4";"5";"1.40";"79.79";"5";"2";"0";"5";"N";"0.86";"9.65";"9.03";"-0.06";"-1.27";"1";"MOL";"0";"20";"6";"2";"0";"317.0601";"-1.04";"BASE";"C12H16ClN3O3S";"Cc1c(OCC2=NCCN2)ccc(Cl)c1NS(C)(=O)=O";"FOYWMEJSRSBQGB-UHFFFAOYSA-N"
"CHEMBL3358920";"ETRASIMOD";"APD-334|APD-334(FREE ACID)|APD334|ETRASIMOD";"Small molecule";"3.0";"457.49";"55";"177";"6.93";"62.32";"2";"2";"1";"6";"N";"0.42";"4.26";"None";"6.45";"3.45";"3";"MOL";"0";"33";"4";"2";"1";"457.1865";"-0.07";"ACID";"C26H26F3NO3";"O=C(O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21";"MVGWUTBTXDYMND-QGZVFWFLSA-N"
"CHEMBL4297391";"DISACCHARIDE TRIPEPTIDE GLYCEROL DIPALMITOYL";"DISACCHARIDE TRIPEPTIDE GLYCEROL DIPALMITOYL|DTP-GDP|IMMTHER";"Small molecule";"2.0";"1317.66";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1316.8194";"None";"None";"C65H116N6O21";"CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)[C@H](C)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]([C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H](O)CO)[C@H](C=O)NC(C)=O)C(N)=O)OC(=O)CCCCCCCCCCCCCCC";"DNUXJWBKTMJNEP-JVSLBXKQSA-N"
"CHEMBL3644252";"ARRY-382";"ARRY-382";"Small molecule";"2.0";"564.69";"1";"1";"4.19";"92.82";"9";"1";"1";"9";"N";"0.29";"None";"7.83";"2.56";"1.99";"5";"MOL";"0";"42";"10";"1";"1";"564.2961";"-1.64";"NEUTRAL";"C32H36N8O2";"Cc1cccc(Cn2nc(C3CC3)c3c(NC(=O)c4cnc5cc(OCCN6CCN(C)CC6)ccn45)cccc32)n1";"JUPOTOIJLKDAPF-UHFFFAOYSA-N"
"CHEMBL2104988";"TIPELUKAST";"KCA-757|MN-001|TIPELUKAST";"Small molecule";"2.0";"530.68";"";"";"6.51";"110.13";"7";"2";"2";"17";"N";"0.14";"3.77";"None";"6.31";"3.04";"2";"MOL";"0";"37";"7";"2";"2";"530.2338";"-0.04";"ACID";"C29H38O7S";"CCCc1c(SCCCOc2ccc(C(C)=O)c(OCCCC(=O)O)c2CCC)ccc(C(C)=O)c1O";"KPWYNAGOBXLMSE-UHFFFAOYSA-N"
"CHEMBL4206492";"OSORESNONTRINE";"BI 409306|BI-409306|OSORESNONTRINE|SUB 166499";"Small molecule";"2.0";"311.35";"1";"2";"1.46";"85.69";"6";"1";"0";"3";"N";"0.79";"9.13";"3.38";"0.25";"0.25";"3";"MOL";"0";"23";"7";"1";"0";"311.1382";"-1.86";"NEUTRAL";"C16H17N5O2";"O=c1[nH]c(Cc2ccccn2)nc2c1cnn2C1CCOCC1";"BZTIJCSHNVZMES-UHFFFAOYSA-N"
"CHEMBL460287";"ETOGLUCID";"EPODYL|ETHOGLUCID|ETOGLUCID|ICI 32865|ICI-32865|NSC-80439";"Small molecule";"4.0";"262.30";"2";"4";"-0.15";"61.98";"6";"0";"0";"13";"N";"0.34";"None";"None";"-0.33";"-0.33";"0";"MOL";"0";"18";"6";"0";"0";"262.1416";"-0.09";"NEUTRAL";"C12H22O6";"C(COCCOCC1CO1)OCCOCC1CO1";"UMILHIMHKXVDGH-UHFFFAOYSA-N"
"CHEMBL1230866";"SILVER";"ARGENTUM METALLICUM|CI 77820|COLLOIDAL SILVER|E-174|E174|INS NO.174|INS-174|NANOSILVER|SILVER|SILVER (E 174)|SILVER COLLOIDAL|SILVER NANOPARTICLES|SILVER, COLLOIDAL|Silver";"Small molecule";"3.0";"107.87";"7";"9";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"106.9045";"None";"None";"Ag+";"[Ag+]";"FOIXSVOLVBLSDH-UHFFFAOYSA-N"
"CHEMBL4650318";"ICENTICAFTOR";"ICENTICAFTOR|QBW251";"Small molecule";"2.0";"361.24";"3";"41";"1.73";"97.47";"5";"3";"0";"4";"N";"0.71";"11.04";"0.24";"1.96";"1.96";"1";"MOL";"0";"24";"6";"4";"0";"361.0861";"-0.75";"NEUTRAL";"C12H13F6N3O3";"COc1nc(C(=O)NC[C@](C)(O)C(F)(F)F)c(N)cc1C(F)(F)F";"USHQRIKZLHNPQR-JTQLQIEISA-N"
"CHEMBL946";"AZATADINE";"AZATADINE|Azatadine|Optimine|Trinalin";"Small molecule";"4.0";"290.41";"7";"27";"3.71";"16.13";"2";"0";"0";"0";"N";"0.74";"None";"7.91";"3.75";"3.12";"2";"MOL";"0";"22";"2";"0";"0";"290.1783";"-0.22";"NEUTRAL";"C20H22N2";"CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1";"SEBMTIQKRHYNIT-UHFFFAOYSA-N"
"CHEMBL2103791";"ADIPIPLON";"ADIPIPLON|APIPLON|Adipiplon|NG2-73";"Small molecule";"2.0";"351.39";"1";"1";"2.83";"73.79";"7";"0";"0";"5";"N";"0.55";"None";"2.65";"3.24";"3.24";"4";"MOL";"0";"26";"7";"0";"0";"351.1608";"-1.49";"NEUTRAL";"C18H18FN7";"CCCc1c(Cn2ccnc2-c2ncccc2F)ncn2nc(C)nc12";"UAMAIHOEGLEXSV-UHFFFAOYSA-N"
"CHEMBL69308";"PELUBIPROFEN";"CS-670|PELUBIPROFEN|RS-2131";"Small molecule";"3.0";"258.32";"4";"14";"3.40";"54.37";"2";"1";"0";"3";"N";"0.85";"4.11";"None";"3.72";"0.63";"1";"MOL";"0";"19";"3";"1";"0";"258.1256";"0.06";"ACID";"C16H18O3";"CC(C(=O)O)c1ccc(/C=C2\CCCCC2=O)cc1";"AUZUGWXLBGZUPP-GXDHUFHOSA-N"
"CHEMBL571987";"LERSIVIRINE";"LERSIVIRINE|UK-453,061|UK-453061";"Small molecule";"2.0";"310.36";"40";"187";"2.54";"94.86";"6";"1";"0";"6";"N";"0.88";"None";"2.19";"2.48";"2.48";"2";"MOL";"0";"23";"6";"1";"0";"310.1430";"-1.07";"NEUTRAL";"C17H18N4O2";"CCc1nn(CCO)c(CC)c1Oc1cc(C#N)cc(C#N)c1";"MCPUZZJBAHRIPO-UHFFFAOYSA-N"
"CHEMBL3989697";"RIBOFLAVIN 5'-PHOSPHATE SODIUM";"E-101(II)|FLAVIN MONONUCLEOTIDE DIHYDRATE|INS NO.101(II)|INS-101(II)|NSC-759230|PHOSPHATED RIBOFLAVIN|PHOTREXA|PHOTREXA VISCOUS|RIBOFLAVIN 5'-PHOSPHATE SODIUM|RIBOFLAVIN PHOSPHATE SODIUM|RIBOFLAVIN SODIUM PHOSPHATE|SODIUM RIBOFLAVIN 5'-PHOSPHATE|SODIUM RIBOFLAVIN PHOSPHATE";"Small molecule";"4.0";"514.36";"7";"12";"-1.61";"208.09";"10";"6";"1";"7";"N";"0.18";"1.49";"None";"-1.04";"-5.67";"1";"MOL";"0";"31";"13";"6";"2";"456.1046";"0.25";"ACID";"C17H24N4NaO11P";"Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O)c2cc1C.O.O.[Na+]";"LQVGUKOCMOKKJU-QPVGXXQTSA-M"
"CHEMBL336296";"URIDINE TRIPHOSPHATE";"INS-316|INS316|URIDINE 5'-TRIPHOSPHATE|URIDINE TRIPHOSPHATE|UTP|Uridine-5'-triphosphate";"Small molecule";"3.0";"484.14";"26";"162";"-2.50";"264.37";"12";"7";"2";"8";"N";"0.19";"0.90";"None";"-3.38";"-10.79";"1";"MOL";"0";"29";"17";"7";"2";"483.9685";"1.45";"ACID";"C9H15N2O15P3";"O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1";"PGAVKCOVUIYSFO-XVFCMESISA-N"
"CHEMBL1940832";"MILVETEROL";"GSK-159797|GSK159797|MILVETEROL|Milveterol|TD3327";"Small molecule";"2.0";"435.52";"8";"24";"2.97";"113.85";"6";"6";"1";"12";"N";"0.15";"8.61";"9.80";"1.37";"0.35";"3";"MOL";"0";"32";"7";"6";"1";"435.2158";"-0.29";"BASE";"C25H29N3O4";"O=CNc1cc([C@@H](O)CNCCc2ccc(NC[C@H](O)c3ccccc3)cc2)ccc1O";"BMKINZUHKYLSKI-DQEYMECFSA-N"
"CHEMBL2105060";"MOXAVERINE";"MOXAVERINE";"Small molecule";"2.0";"307.39";"3";"10";"4.41";"31.35";"3";"0";"0";"5";"N";"0.70";"None";"6.49";"4.23";"4.18";"3";"MOL";"0";"23";"3";"0";"0";"307.1572";"-0.22";"NEUTRAL";"C20H21NO2";"CCc1cc2cc(OC)c(OC)cc2c(Cc2ccccc2)n1";"MYCMTMIGRXJNSO-UHFFFAOYSA-N"
"CHEMBL2105764";"PATIDEGIB HYDROCHLORIDE";"IPI-926|IPI-926 hydrochloride|PATIDEGIB HYDROCHLORIDE|SARIDEGIB HYDROCHLORIDE";"Small molecule";"2.0";"541.24";"";"";"5.03";"67.43";"4";"2";"2";"2";"N";"0.52";"11.58";"9.99";"3.57";"1.18";"0";"MOL";"0";"35";"5";"2";"2";"504.3386";"1.79";"BASE";"C29H49ClN2O3S";"CC1=C2C[C@H]3[C@@H](CC[C@@H]4C[C@H](NS(C)(=O)=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C.Cl";"LICVMCOINZNZNW-BATHLIJTSA-N"
"CHEMBL4650321";"ORELABRUTINIB";"ICP-022|INNOBRUKA|ORELABRUTINIB";"Small molecule";"3.0";"427.50";"";"";"4.53";"85.52";"4";"1";"0";"6";"N";"0.59";"None";"2.83";"3.74";"3.74";"3";"MOL";"0";"32";"6";"2";"0";"427.1896";"-0.64";"NEUTRAL";"C26H25N3O3";"C=CC(=O)N1CCC(c2ccc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)CC1";"MZPVEMOYADUARK-UHFFFAOYSA-N"
"CHEMBL4297506";"DAPACONAZOLE";"DAPACONAZOLE";"Small molecule";"3.0";"415.24";"";"";"6.17";"27.05";"3";"0";"1";"6";"N";"0.48";"None";"6.48";"5.63";"5.59";"3";"MOL";"0";"27";"3";"0";"1";"414.0514";"-1.14";"NEUTRAL";"C19H15Cl2F3N2O";"FC(F)(F)c1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1";"FUAHXHWSMYFWGE-UHFFFAOYSA-N"
"CHEMBL3989517";"IOFLUPANE I 123";"(123I)FP-CIT|DaTscan|FP-CIT I-123|IODINE IOFLUPANE (123I)|IOFLUPANE (123I)|IOFLUPANE (123L)|IOFLUPANE (SUP 123)I|IOFLUPANE I 123|IOFLUPANE I-123|IOFLUPANE, I-123|V-09AB03|V09AB03";"Small molecule";"4.0";"427.29";"";"";"3.76";"29.54";"3";"0";"0";"5";"N";"0.53";"None";"9.46";"3.70";"1.66";"1";"MOL";"0";"23";"3";"0";"0";"431.0758";"-0.26";"BASE";"C18H23FINO2";"COC(=O)[C@H]1[C@@H](c2ccc([123I])cc2)C[C@@H]2CC[C@H]1N2CCCF";"HXWLAJVUJSVENX-HFIFKADTSA-N"
"CHEMBL3989826";"OXYCODONE TEREPHTHALATE";"OXYCODONE TEREPHTHALATE";"Small molecule";"4.0";"796.87";"";"";"1.05";"59.00";"5";"1";"0";"1";"N";"0.84";"13.57";"8.21";"1.03";"0.16";"1";"MOL";"0";"23";"5";"1";"0";"315.1471";"1.91";"NEUTRAL";"C44H48N2O12";"COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.O=C(O)c1ccc(C(=O)O)cc1";"BTEYIHUKHHAVAN-KDKWOIFOSA-N"
"CHEMBL2105694";"TELAPRISTONE ACETATE";"CDB-4124|PROELLEXTM|Proellex|Progenta|RU 44675|RU-44675|TELAPRISTONE ACETATE|Telapristone Acetate|ZPV-200";"Small molecule";"3.0";"505.66";"";"";"5.17";"72.91";"6";"0";"2";"6";"N";"0.50";"None";"4.89";"4.45";"4.45";"1";"MOL";"0";"37";"6";"0";"2";"505.2828";"1.09";"NEUTRAL";"C31H39NO5";"COCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C";"JVBGZFRPTRKSBB-MJBQOYBXSA-N"
"CHEMBL1200622";"PARICALCITOL";"COMPOUND 49510|COMPOUND-49510|PARICALCITOL|Zemplar";"Small molecule";"4.0";"416.65";"10";"42";"5.56";"60.69";"3";"3";"1";"5";"N";"0.51";"None";"None";"4.26";"4.26";"0";"MOL";"0";"30";"3";"3";"1";"416.3290";"2.17";"NEUTRAL";"C27H44O3";"C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C";"BPKAHTKRCLCHEA-UBFJEZKGSA-N"
"CHEMBL1605";"CEFTIBUTEN";"7432-S|ACHN-383|ACHN383|CEFTIBUTEN|CEFTIBUTEN DIHYDRATE|CEFTIBUTEN HYDRATE|CEFTIBUTIN|Cedax|Ceftibuten|Ceftibuten dihydrate|NSC-758925|SCH 39720|SCH-39720|Seftem";"Small molecule";"4.0";"410.43";"19";"121";"-0.05";"162.92";"8";"4";"0";"6";"N";"0.37";"2.85";"4.68";"-1.48";"-6.83";"1";"MOL";"0";"27";"10";"5";"0";"410.0355";"0.09";"ACID";"C15H14N4O6S2";"Nc1nc(/C(=C/CC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1";"UNJFKXSSGBWRBZ-BJCIPQKHSA-N"
"CHEMBL3039523";"VELEDIMEX";"INXN-1001|RG-115932|VELEDIMEX";"Small molecule";"2.0";"438.61";"";"";"5.88";"58.64";"3";"1";"1";"7";"N";"0.55";"9.87";"None";"7.15";"7.14";"2";"MOL";"0";"32";"5";"1";"1";"438.2882";"-0.45";"NEUTRAL";"C27H38N2O3";"CCC[C@@H](N(NC(=O)c1cccc(OC)c1CC)C(=O)c1cc(C)cc(C)c1)C(C)(C)C";"LZWZPGLVHLSWQX-XMMPIXPASA-N"
"CHEMBL3183193";"CEFMENOXIME HYDROCHLORIDE";"ABBOTT-50192|ABBOTT-50192 (HCL)|CEFMENOXIME HCL|CEFMENOXIME HYDROCHLORIDE|Cefmax|NSC-760352|SCE-1365 (TAKEDA) (BASE)|Tacef";"Small molecule";"4.0";"1059.60";"";"";"-0.87";"190.81";"14";"3";"2";"8";"N";"0.17";"2.73";"3.42";"-0.93";"-3.58";"2";"MOL";"0";"33";"14";"4";"2";"511.0515";"-1.16";"ACID";"C32H35ClN18O10S6";"CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1.CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1.Cl";"MPTNDTIREFCQLK-UNVJPQNDSA-N"
"CHEMBL452861";"(-)-PROPANOLOL ";"(-)-PROPANOLOL |Propanolol";"Small molecule";"2.0";"259.35";"135";"346";"2.58";"41.49";"3";"2";"0";"6";"N";"0.84";"None";"9.67";"2.58";"0.36";"2";"MOL";"0";"19";"3";"2";"0";"259.1572";"-0.47";"BASE";"C16H21NO2";"CC(C)NC[C@H](O)COc1cccc2ccccc12";"AQHHHDLHHXJYJD-AWEZNQCLSA-N"
"CHEMBL3990047";"OZENOXACIN";"GF-001001-00|OZENOXACIN|T-3912|Xepi";"Small molecule";"4.0";"363.42";"";"";"3.76";"84.22";"5";"2";"0";"4";"N";"0.74";"5.96";"6.72";"2.47";"1.98";"3";"MOL";"0";"27";"6";"2";"0";"363.1583";"-0.36";"ACID";"C21H21N3O3";"CNc1ncc(-c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C)cc1C";"XPIJWUTXQAGSLK-UHFFFAOYSA-N"
"CHEMBL2104482";"TUCARESOL";"589-C|589C|TUCARESOL";"Small molecule";"2.0";"272.26";"2";"11";"2.48";"83.83";"4";"2";"0";"5";"N";"0.82";"4.06";"None";"3.26";"0.10";"2";"MOL";"0";"20";"5";"2";"0";"272.0685";"-0.01";"ACID";"C15H12O5";"O=Cc1c(O)cccc1OCc1ccc(C(=O)O)cc1";"XEDONBRPTABQFB-UHFFFAOYSA-N"
"CHEMBL3545057";"ACETYLDIGITOXIN";"ACETYLDIGITOXIN|ACETYLDIGITOXINS .ALPHA.-FORM|Acylanid";"Small molecule";"4.0";"806.99";"1";"4";"3.82";"188.90";"14";"4";"2";"8";"N";"0.20";"7.18";"0.24";"4.04";"3.62";"0";"MOL";"0";"57";"14";"4";"2";"806.4453";"2.28";"NEUTRAL";"C43H66O14";"CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O";"HPMZBILYSWLILX-UMDUKNJSSA-N"
"CHEMBL2064032";"VONOPRAZAN FUMARATE";"TAK 438|TAK-438|TAK-438 monofumarate|VONOPRAZAN FUMARATE|VONOPRAZAN MONOFUMARATE|Vonoprazan fumurate";"Small molecule";"4.0";"461.47";"6";"11";"2.65";"63.99";"5";"1";"0";"5";"N";"0.77";"None";"8.94";"2.03";"0.49";"3";"MOL";"0";"24";"5";"1";"0";"345.0947";"-1.34";"BASE";"C21H20FN3O6S";"CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1.O=C(O)/C=C/C(=O)O";"ROGSHYHKHPCCJW-WLHGVMLRSA-N"
"CHEMBL1201235";"METHYLHOMATROPINE";"METHYLHOMATROPINE CATION|METHYLHOMATROPINE ION";"Small molecule";"4.0";"290.38";"";"";"2.03";"46.53";"3";"1";"0";"3";"Y";"0.68";"11.99";"None";"-2.57";"-2.57";"1";"MOL";"0";"21";"4";"1";"0";"290.1751";"0.68";"NEUTRAL";"C17H24NO3+";"C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)c1ccccc1)C2";"WKWOJBUWWZTUQV-SPUOUPEWSA-N"
"CHEMBL4297645";"CEFILAVANCIN";"CEFILAVANCIN|TD-1792";"Unknown";"2.0";"1983.29";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1980.5009";"None";"None";"C87H95Cl3N16O28S2";"CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCCO/N=C(\C(=O)N[C@@H]4C(=O)N5C(C(=O)[O-])=C(C[n+]6ccccc6)CS[C@H]45)c4nc(N)sc4Cl)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O";"OGUAFUAJSPORAH-KHCCTVBNSA-N"
"CHEMBL1201060";"LOXAPINE HYDROCHLORIDE";"LOXAPINE HCL|LOXAPINE HYDROCHLORIDE|LOXITANE C|LOXITANE IM";"Small molecule";"4.0";"364.28";"";"";"3.77";"28.07";"4";"0";"0";"0";"N";"0.74";"None";"7.18";"3.46";"3.26";"2";"MOL";"0";"23";"4";"0";"0";"327.1138";"-0.75";"NEUTRAL";"C18H19Cl2N3O";"CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1.Cl";"JSXBVMKACNEMKY-UHFFFAOYSA-N"
"CHEMBL1200321";"SULFISOXAZOLE DIOLAMINE";"Gantrisin|NU-445|SULFAFURAZOLE DIETHANOLAMINE|SULFAFURAZOLE DIOLAMINE|SULFISOXAZOLE DIETHANOLAMINE SALT|SULFISOXAZOLE DIOLAMINE|SULPHAFURAZOLE DIOLAMINE";"Small molecule";"4.0";"372.45";"";"";"1.67";"98.22";"5";"2";"0";"3";"N";"0.82";"5.80";"2.17";"0.73";"-0.14";"2";"MOL";"0";"18";"6";"3";"0";"267.0678";"-1.82";"ACID";"C15H24N4O5S";"Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C.OCCNCCO";"FEPTXVIRMZIGFY-UHFFFAOYSA-N"
"CHEMBL204021";"DARAPLADIB";"DARAPLADIB|SB-480848";"Small molecule";"3.0";"666.79";"14";"98";"7.22";"58.44";"6";"0";"2";"13";"N";"0.09";"None";"8.31";"7.31";"6.34";"4";"MOL";"0";"47";"6";"0";"2";"666.2652";"-1.74";"NEUTRAL";"C36H38F4N4O2S";"CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2";"WDPFJWLDPVQCAJ-UHFFFAOYSA-N"
"CHEMBL997";"IBANDRONIC ACID";"BONDENZA|BONDRONAT|BONVIVA|Boniva|IASIBON|IBANDRONATE|IBANDRONIC ACID|IBANDRONIC ACID ACCORD|IBANDRONIC ACID SANDOZ|IBANDRONIC ACID TEVA|Ibandronate|Ibandronic Acid|NSC-722623|QUODIXOR";"Small molecule";"4.0";"319.23";"21";"110";"0.50";"138.53";"4";"5";"0";"9";"N";"0.31";"0.66";"9.94";"-2.48";"-4.86";"0";"MOL";"0";"19";"8";"5";"0";"319.0950";"0.01";"ZWITTERION";"C9H23NO7P2";"CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O";"MPBVHIBUJCELCL-UHFFFAOYSA-N"
"CHEMBL829";"METHYLPROMAZINE";"ALIMEMAZINE|BAYER-1219|DL-TRIMEPRAZINE|METHYLPROMAZINE|Methylpromazine|RP-6549|TRIMEPRAZINE|Temaril|Trimeprazine";"Small molecule";"4.0";"298.45";"9";"18";"4.49";"6.48";"3";"0";"0";"4";"N";"0.82";"None";"9.42";"4.41";"2.40";"2";"MOL";"0";"21";"2";"0";"0";"298.1504";"-0.93";"BASE";"C18H22N2S";"CC(CN(C)C)CN1c2ccccc2Sc2ccccc21";"ZZHLYYDVIOPZBE-UHFFFAOYSA-N"
"CHEMBL4164059";"PITOLISANT HYDROCHLORIDE";"CIPROXIDINE|PITOLISANT HYDROCHLORIDE|WAKIX";"Small molecule";"4.0";"332.31";"31";"73";"4.17";"12.47";"2";"0";"0";"8";"N";"0.67";"None";"9.67";"4.12";"1.87";"1";"MOL";"0";"20";"2";"0";"0";"295.1703";"-1.15";"BASE";"C17H27Cl2NO";"Cl.Clc1ccc(CCCOCCCN2CCCCC2)cc1";"XLFKECRRMPOAQS-UHFFFAOYSA-N"
"CHEMBL148674";"VARESPLADIB";"LY-315920|LY315920|VAREPLADIB|VARESPLADIB|VARESPLADIB SODIUM";"Small molecule";"2.0";"380.40";"25";"93";"2.38";"111.62";"5";"2";"0";"8";"N";"0.46";"3.62";"None";"2.77";"-0.56";"3";"MOL";"0";"28";"7";"3";"0";"380.1372";"-0.68";"ACID";"C21H20N2O5";"CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1";"BHLXTPHDSZUFHR-UHFFFAOYSA-N"
"CHEMBL252518";"ARTENIMOL";".BETA.-DIHYDROARTEMISININ|ALAXIN|ARTEMETHER RELATED COMPOUND A|ARTENIMOL|ARTENIMOLUM|COTECXIN|COTEXIN|DI-HYDROQINGHAOSU|DIHYDROARTEMISININ|DIHYDROARTEMISININ, .BETA.-|DIHYDROARTEMISININE|DIHYDROQINGHAOSU|DYNAMAX|GNF-PF-5634|SALAXIN|SANTECXIN";"Small molecule";"4.0";"284.35";"95";"542";"2.19";"57.15";"5";"1";"0";"0";"N";"0.69";"12.11";"None";"2.84";"2.84";"0";"MOL";"0";"20";"5";"1";"0";"284.1624";"3.88";"NEUTRAL";"C15H24O5";"C[C@H]1[C@@H](O)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3";"BJDCWCLMFKKGEE-CMDXXVQNSA-N"
"CHEMBL1200679";"ZINC CHLORIDE";"NSC-529648|ZINC CHLORIDE|ZINCUM MURIATICUM";"Small molecule";"4.0";"136.30";"110";"272";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"133.8668";"None";"None";"Cl2Zn";"[Cl-].[Cl-].[Zn+2]";"JIAARYAFYJHUJI-UHFFFAOYSA-L"
"CHEMBL1201151";"MESTRANOL";"33355|EE-3ME|EE3 ME|EE3-ME|EE3ME|EEI3ME|MESTRANOL|NSC-84032";"Small molecule";"4.0";"310.44";"127";"739";"3.92";"29.46";"2";"1";"0";"1";"N";"0.80";"None";"None";"4.04";"4.04";"1";"MOL";"0";"23";"2";"1";"0";"310.1933";"1.19";"NEUTRAL";"C21H26O2";"C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C";"IMSSROKUHAOUJS-MJCUULBUSA-N"
"CHEMBL1406148";"TRICAPRILIN";"AC-1202|AC-1204|AXONA|CAPRYLIC ACID TRIGLYCERIDE|CAPRYLIC TRIGLYCERIDE|CER-0001|GLYCERYL TRICAPRYLATE|MIGLYOL 808|NSC-4059|TRICAPRILIN|TRICAPRYLIC GLYCERIDE|TRICAPRYLIN";"Small molecule";"3.0";"470.69";"7";"22";"7.07";"78.90";"6";"0";"1";"23";"N";"0.09";"None";"None";"8.25";"8.25";"0";"MOL";"0";"33";"6";"0";"1";"470.3607";"0.40";"None";"C27H50O6";"CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC";"VLPFTAMPNXLGLX-UHFFFAOYSA-N"
"CHEMBL556";"DEFEROXAMINE";"DEFEROXAMINE|DESFEROXAMINE B|DESFERRIOXAMINE|DESFERRIOXAMINE B|DFO-B|Deferoxamine|Desferal|NSC-527604";"Small molecule";"4.0";"560.69";"74";"353";"0.92";"205.84";"9";"6";"2";"23";"N";"0.06";"7.92";"10.21";"-3.37";"-3.64";"0";"MOL";"0";"39";"14";"7";"3";"560.3534";"0.11";"BASE";"C25H48N6O8";"CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN";"UBQYURCVBFRUQT-UHFFFAOYSA-N"
"CHEMBL1201274";"LEVOBETAXOLOL";"BETAXOLOL, (S)-|LEVOBETAXOLOL";"Small molecule";"4.0";"307.43";"5";"10";"2.39";"50.72";"4";"2";"0";"11";"N";"0.62";"None";"9.67";"2.54";"0.31";"1";"MOL";"0";"22";"4";"2";"0";"307.2147";"-0.56";"BASE";"C18H29NO3";"CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1";"NWIUTZDMDHAVTP-KRWDZBQOSA-N"
"CHEMBL559288";"PIRITRAMIDE";"DIPIDOLOR|IDS-NP-013|PIRINITRAMIDE|PIRITRAMIDE|R 3365|R-3365";"Small molecule";"3.0";"430.60";"4";"9";"3.69";"73.36";"4";"1";"0";"7";"N";"0.73";"None";"8.87";"3.39";"1.86";"2";"MOL";"0";"32";"5";"2";"0";"430.2733";"-0.58";"BASE";"C27H34N4O";"N#CC(CCN1CCC(C(N)=O)(N2CCCCC2)CC1)(c1ccccc1)c1ccccc1";"IHEHEFLXQFOQJO-UHFFFAOYSA-N"
"CHEMBL1200845";"HALCINONIDE";"HALCINONIDE|HALOG-E|Halog|NSC-758413|SO 18566|SO-18566|SQ 18566|SQ-18566";"Small molecule";"4.0";"454.97";"117";"305";"3.89";"72.83";"5";"1";"0";"2";"N";"0.64";"13.60";"None";"3.30";"3.30";"0";"MOL";"0";"31";"5";"1";"0";"454.1922";"1.99";"NEUTRAL";"C24H32ClFO5";"CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1";"MUQNGPZZQDCDFT-JNQJZLCISA-N"
"CHEMBL689";"MANNITOL";"ARIDOL KIT|Alexitol sodium|BRONCHITOL|CORDYCEPIC ACID|CRYSTALLINE MANNITOL EXTRA-FINE|CRYSTALLINE MANNITOL FINE|CRYSTALLINE MANNITOL STANDARD|D-(-)-MANNITOL|D-MANNITOL|Diosmol|E-421|E421|INS NO.421|INS-421|ISOMALT IMPURITY, MANNITOL-|MANNA SUGAR|MANNITE|MANNITOL|MANNITOL 200|MANNITOL 2080|MANNITOL 25|MANNITOL 300|MANNITOL 35|MANNITOL 60|MANNITOL M300|MANNITOL, D-|MANNITOLUM|MANNOGEM 2080|Mannite|Mannitol|NSC-407017|Osmitrol|PEARLITOL 160 C|PEARLITOL 200 SD|PEARLITOL 25 C|PEARLITOL 300 DC|PEARLITOL 50 C|Resectisol";"Small molecule";"4.0";"182.17";"150";"665";"-3.59";"121.38";"6";"6";"1";"5";"N";"0.26";"12.59";"None";"-3.73";"-3.73";"0";"MOL";"0";"12";"6";"6";"1";"182.0790";"1.14";"NEUTRAL";"C6H14O6";"OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO";"FBPFZTCFMRRESA-KVTDHHQDSA-N"
"CHEMBL435966";"NIMORAZOLE";"K-1900|NAXOGIN|NAXOGIN 500|NIMORAZOLE|NSC-107524";"Small molecule";"4.0";"226.24";"21";"68";"0.12";"73.43";"6";"0";"0";"4";"N";"0.54";"None";"6.05";"-0.09";"-0.11";"1";"MOL";"0";"16";"7";"0";"0";"226.1066";"-1.87";"NEUTRAL";"C9H14N4O3";"O=[N+]([O-])c1cncn1CCN1CCOCC1";"MDJFHRLTPRPZLY-UHFFFAOYSA-N"
"CHEMBL224128";"20-HYDROXYECDYSONE";"20-HYDROXY-.ALPHA.-ECDYSONE|20-HYDROXYECDYSONE|20-Hydroxyecdyson|BIO 101|BIO-101|BIO101|Beta-Ecdysone|COMMISTERONE|CRUSTECDYSON|CRUSTECDYSONE|ECDYSTEN|ECDYSTERON|ECDYSTERONE|EKDISTEN|ISOINOKOSTERONE|NSC-629484|POLYPODIN A|POLYPODIN C|POLYPODINE A|POLYPODINE C|THE-7|VITICOSTERONE";"Small molecule";"2.0";"480.64";"30";"55";"1.85";"138.45";"7";"6";"1";"5";"N";"0.35";"13.26";"None";"0.61";"0.61";"0";"MOL";"0";"34";"7";"6";"1";"480.3087";"3.63";"NEUTRAL";"C27H44O7";"CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C";"NKDFYOWSKOHCCO-YPVLXUMRSA-N"
"CHEMBL607048";"18-METHOXYCORONARIDINE";"(-)-18-METHOXYCORONARIDINE|18-methoxycoronaridine|ZOLUNICANT, (-)-";"Small molecule";"2.0";"368.48";"5";"11";"2.88";"54.56";"4";"1";"0";"4";"N";"0.84";"None";"8.39";"2.73";"1.69";"2";"MOL";"0";"27";"5";"1";"0";"368.2100";"1.38";"NEUTRAL";"C22H28N2O3";"COCC[C@H]1CC2CN3CCc4c([nH]c5ccccc45)[C@](C(=O)OC)(C2)[C@H]13";"DTJQBBHYRQYDEG-JNBMDGLNSA-N"
"CHEMBL14376";"ILOPERIDONE";"FANAPT|HP 873|HP-873|ILOPERIDONE";"Small molecule";"4.0";"426.49";"22";"57";"4.83";"64.80";"6";"0";"0";"8";"N";"0.38";"None";"7.91";"3.22";"2.60";"3";"MOL";"0";"31";"6";"0";"0";"426.1955";"-1.21";"NEUTRAL";"C24H27FN2O4";"COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1";"XMXHEBAFVSFQEX-UHFFFAOYSA-N"
"CHEMBL1289601";"LENVATINIB";"E-7080|ER-203492-00|KISPLYX|LENVATINIB|LENVIMA";"Small molecule";"4.0";"426.86";"302";"345";"4.07";"115.57";"5";"3";"0";"6";"N";"0.55";"12.37";"5.40";"2.52";"2.52";"3";"MOL";"0";"30";"8";"4";"0";"426.1095";"-1.35";"NEUTRAL";"C21H19ClN4O4";"COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O";"WOSKHXYHFSIKNG-UHFFFAOYSA-N"
"CHEMBL1200737";"COLFOSCERIL PALMITATE";"129-Y-83|129Y83|COLFOSCERIL|COLFOSCERIL PALMITATE|DIPALMITOYL GLYCEROPHOSPHOCHOLINE|DIPALMITOYL LECITHIN, L-|DIPALMITOYLPHOSPHATIDYLCHOLINE|DPPC, L-|DPPC, R-";"Small molecule";"4.0";"734.05";"5";"7";"10.61";"111.19";"8";"0";"2";"38";"N";"0.03";"1.86";"None";"8.11";"10.14";"0";"MOL";"0";"50";"9";"0";"2";"733.5622";"0.45";"ACID";"C40H80NO8P";"CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC";"KILNVBDSWZSGLL-KXQOOQHDSA-N"
"CHEMBL601";"AMINOLEVULINIC ACID";".DELTA.-AMINOLEVULINIC ACID|AMINOLEVULINIC ACID|Aminolevulinic acid|Levulan";"Small molecule";"4.0";"131.13";"45";"179";"-0.62";"80.39";"3";"2";"0";"4";"N";"0.53";"4.05";"7.84";"-3.25";"-3.37";"0";"MOL";"0";"9";"4";"3";"0";"131.0582";"0.68";"ACID";"C5H9NO3";"NCC(=O)CCC(=O)O";"ZGXJTSGNIOSYLO-UHFFFAOYSA-N"
"CHEMBL1138";"EZETIMIBE";"EZETIMIBE|EZETROL|MK0653|NSC-758923|SCH-58235|SCH58235|Zetia";"Small molecule";"4.0";"409.43";"59";"272";"4.89";"60.77";"3";"2";"0";"6";"N";"0.57";"9.48";"None";"4.56";"4.56";"3";"MOL";"0";"30";"4";"2";"0";"409.1489";"0.03";"NEUTRAL";"C24H21F2NO3";"O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1";"OLNTVTPDXPETLC-XPWALMASSA-N"
"CHEMBL100014";"AN-9";"AN-9|Butyric Acid 2,2-Dimethyl-Propionyloxymethyl Ester|Butyric Acid 2,2-Dimethyl-Propionyloxymethyl Ester(An9)|PIVANEX";"Small molecule";"2.0";"202.25";"11";"25";"1.88";"52.60";"4";"0";"0";"4";"N";"0.52";"None";"None";"2.73";"2.73";"0";"MOL";"0";"14";"4";"0";"0";"202.1205";"0.39";"None";"C10H18O4";"CCCC(=O)OCOC(=O)C(C)(C)C";"GYKLFBYWXZYSOW-UHFFFAOYSA-N"
"CHEMBL628";"PENTOXIFYLLINE";"BL 191|BL-191|C04AD03|NEOTREN MR|NSC-637086|NSC-758481|OXPENTIFYLLINE|OXYPENTIFYLLINE|PENTOXIFYLLINE|PENTOXIPHYLLIN|Pentoxil|TRENTAL 100|TRENTAL 400|Trental";"Small molecule";"4.0";"278.31";"164";"811";"0.19";"78.89";"7";"0";"0";"5";"N";"0.73";"None";"None";"0.23";"0.23";"2";"MOL";"0";"20";"7";"0";"0";"278.1379";"-0.86";"NEUTRAL";"C13H18N4O3";"CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O";"BYPFEZZEUUWMEJ-UHFFFAOYSA-N"
"CHEMBL1201220";"DIATRIZOIC ACID";"ACIDUM AMIDOTRIZOICUM|ACIDUM AMIDOTRIZOICUM, ANHYDROUS|AMIDOTRIZOIC ACID|AMIDOTRIZOIC ACID, ANHYDROUS|DIATRIZOATE|DIATRIZOIC ACID|NSC-262168|ODISTON|UROGRAFIN ACID|UROGRANOIC ACID|UROTRAST";"Small molecule";"4.0";"613.91";"113";"297";"3.12";"95.50";"3";"3";"1";"3";"N";"0.46";"2.17";"None";"2.89";"-0.63";"1";"MOL";"0";"20";"6";"3";"1";"613.7697";"-0.22";"ACID";"C11H9I3N2O4";"CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I";"YVPYQUNUQOZFHG-UHFFFAOYSA-N"
"CHEMBL1373";"MODAFINIL";"CEP 1538|CEP-1538|CRC-40476|CRL 40476|CRL-40476|DEP-1538|MODAFINIL|MODAFINIL CIV|MODAPHONIL|MODIODAL|NSC-751178|NSC-759110|Provigil|THN-102 COMPONENT MODAFINIL|THN102 COMPONENT MODAFINIL";"Small molecule";"4.0";"273.36";"143";"849";"2.01";"66.15";"2";"1";"0";"5";"N";"0.85";"8.84";"None";"1.53";"1.52";"2";"MOL";"0";"19";"3";"2";"0";"273.0823";"-0.24";"NEUTRAL";"C15H15NO2S";"NC(=O)C[S+]([O-])C(c1ccccc1)c1ccccc1";"YFGHCGITMMYXAQ-UHFFFAOYSA-N"
"CHEMBL8659";"OLEIC ACID";"18:1(N-9)|9-OCTADECENOIC ACID, (Z)-|9Z-OCTADECENOIC ACID|FEMA NO. 2815|NSC-9856|OLEATE|OLEIC ACID|OSTEUM|PRIOLENE 6936|VOPCOLENE 27|WECOLINE OO";"Small molecule";"2.0";"282.47";"146";"302";"6.11";"37.30";"1";"1";"1";"15";"N";"0.29";"4.99";"None";"6.78";"4.40";"0";"MOL";"0";"20";"2";"1";"1";"282.2559";"0.87";"ACID";"C18H34O2";"CCCCCCCC/C=C\CCCCCCCC(=O)O";"ZQPPMHVWECSIRJ-KTKRTIGZSA-N"
"CHEMBL1201222";"LISDEXAMFETAMINE";"L-LYSINE-DEXTROAMPHETAMINE|LISDEXAMFETAMINE|LISDEXAMPHETAMINE";"Small molecule";"4.0";"263.38";"1";"2";"1.19";"81.14";"3";"3";"0";"8";"N";"0.62";"None";"10.21";"1.14";"-2.54";"1";"MOL";"0";"19";"4";"5";"0";"263.1998";"-0.02";"BASE";"C15H25N3O";"C[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN";"VOBHXZCDAVEXEY-JSGCOSHPSA-N"
"CHEMBL1200881";"MINOCYCLINE HYDROCHLORIDE";"ACNAMINO|AKNEMIN|AKNEMIN 50|AMZEEQ|ARESTIN|BLEMIX 100|BLEMIX 50|CYCLOMIN|DENTOMYCIN|Dynacin|MINOCIN 50|MINOCIN MR|MINOCYCLINE (AS HYDROCHLORIDE)|MINOCYCLINE HCL|MINOCYCLINE HYDROCHLORIDE|MINOGAL|MINOLIRA|Minocin|NSC-141993|SEBOMIN|SEBREN MR|Solodyn|XIMINO|ZILXI";"Small molecule";"4.0";"493.94";"14";"39";"0.19";"164.63";"9";"5";"0";"3";"N";"0.40";"2.90";"7.90";"-2.54";"-2.61";"1";"MOL";"0";"33";"10";"6";"1";"457.1849";"1.30";"ACID";"C23H28ClN3O7";"CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O.Cl";"GLMUAFMGXXHGLU-VQAITOIOSA-N"
"CHEMBL253896";"XANTHOHUMOL";"XANTHO-FLAV|XANTHOHUMOL";"Small molecule";"2.0";"354.40";"55";"169";"4.22";"86.99";"5";"3";"0";"6";"N";"0.41";"7.01";"None";"5.20";"4.65";"2";"MOL";"0";"26";"5";"3";"0";"354.1467";"1.63";"NEUTRAL";"C21H22O5";"COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1ccc(O)cc1";"ORXQGKIUCDPEAJ-YRNVUSSQSA-N"
"CHEMBL464982";"GAMOLENIC ACID";"(6Z,9Z,12Z-OCTADECATRIENOIC ACID|.GAMMA.-LINOLENIC ACID|18:3(N-6)|C18:3 (N-6)|DELTA-LINOLENIC ACID|EFAMAST 40|EFAMAST 80|EPOC|EPOGAM|EPOGAM 40|EPOGAM 80|EPOGAM PAED|GAM-O|GAMMA LINOLENIC ACID|GAMMA-LINOLENATE|GAMMALINOLENIC ACID|GAMMOLIN|GAMOLENIC ACID|GAMOLENIC-ACID|GAMOPHASE|KENTOGAM|LIN-GAM|NDI 609|SONOVA 400|UNIGAM";"Small molecule";"4.0";"278.44";"35";"56";"5.66";"37.30";"1";"1";"1";"13";"N";"0.35";"4.92";"None";"6.06";"3.62";"0";"MOL";"0";"20";"2";"1";"1";"278.2246";"1.13";"ACID";"C18H30O2";"CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O";"VZCCETWTMQHEPK-QNEBEIHSSA-N"
"CHEMBL625";"THIABENDAZOLE";"E233|Equizole|LOMBRISTOP|MINZOLUM|MK-360|Mintezol|NEMAPAN|NSC-525040|NSC-90507|OMNIZOLE|Omnizole|PITRIZET|THIABENDAZOLE|THIABENZOLE|TIABENDAZOLE|Tiabendazole";"Small molecule";"4.0";"201.25";"241";"1212";"2.69";"41.57";"3";"1";"0";"1";"Y";"0.66";"10.28";"4.08";"2.33";"2.33";"3";"MOL";"0";"14";"3";"1";"0";"201.0361";"-1.73";"NEUTRAL";"C10H7N3S";"c1ccc2[nH]c(-c3cscn3)nc2c1";"WJCNZQLZVWNLKY-UHFFFAOYSA-N"
"CHEMBL3545190";"ISUNAKINRA";"EBI-005|ISUNAKINRA";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"SEQ";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108555";"PETROLATUM";"PETROLATUM|PETROLEUM JELLY|YELLOW PETROLATUM";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL428676";"AMONAFIDE";"AMONAFIDE|AS-1413|NAFIDIMIDE|NSC-308847";"Small molecule";"3.0";"283.33";"114";"456";"1.58";"66.64";"4";"1";"0";"3";"N";"0.69";"None";"8.52";"1.10";"-0.05";"2";"MOL";"0";"21";"5";"2";"0";"283.1321";"-0.82";"BASE";"C16H17N3O2";"CN(C)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O";"UPALIKSFLSVKIS-UHFFFAOYSA-N"
"CHEMBL1200773";"TOCAINIDE HYDROCHLORIDE";"TOCAINIDE HCL|TOCAINIDE HYDROCHLORIDE|TOCAINIDE MONOHYDROCHLORIDE|Tonocard|XYLOTOCAN";"Small molecule";"4.0";"228.72";"6";"23";"1.59";"55.12";"2";"2";"0";"2";"Y";"0.75";"13.65";"8.23";"1.88";"1.00";"1";"MOL";"0";"14";"3";"3";"0";"192.1263";"-1.14";"NEUTRAL";"C11H17ClN2O";"Cc1cccc(C)c1NC(=O)C(C)N.Cl";"AMZACPWEJDQXGW-UHFFFAOYSA-N"
"CHEMBL539697";"DABIGATRAN ETEXILATE";"BIBR 1048|BIBR 1048 BS RS1|BIBR-1048|BIBR-1048-BS-RS1|DABIGATRAN ETEXILATE|DABIGATRAN ETEXILATE METHANESULFONATE|Pradaxa";"Small molecule";"4.0";"627.75";"13";"61";"5.81";"151.53";"10";"3";"2";"15";"N";"0.06";"10.17";"3.82";"4.99";"4.99";"4";"MOL";"0";"46";"12";"3";"3";"627.3169";"-1.35";"NEUTRAL";"C34H41N7O5";"CCCCCCOC(=O)NC(=N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1";"KSGXQBZTULBEEQ-UHFFFAOYSA-N"
"CHEMBL98";"VORINOSTAT";"MK-0683|MK0683|NSC-701852|NSC-748799|NSC-759852|SUBEROYLANILIDE HYDROXAMIC ACID|VORINOSTAT|Zolinza";"Small molecule";"4.0";"264.32";"886";"6753";"2.47";"78.43";"3";"3";"0";"8";"N";"0.38";"8.91";"None";"2.00";"1.99";"1";"MOL";"0";"19";"5";"3";"0";"264.1474";"-0.62";"NEUTRAL";"C14H20N2O3";"O=C(CCCCCCC(=O)Nc1ccccc1)NO";"WAEXFXRVDQXREF-UHFFFAOYSA-N"
"CHEMBL73234";"CARBETAPENTANE";"PENTOXYVERINE";"Small molecule";"4.0";"333.47";"43";"96";"3.40";"38.77";"4";"0";"0";"10";"N";"0.49";"None";"9.41";"3.97";"1.96";"1";"MOL";"0";"24";"4";"0";"0";"333.2304";"-0.85";"BASE";"C20H31NO3";"CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1";"CFJMRBQWBDQYMK-UHFFFAOYSA-N"
"CHEMBL5095033";"IBCASERTIB";"CHIAURANIB|CS-2164|CS2164|IBCASERTIB";"Small molecule";"3.0";"435.48";"";"";"6.02";"86.47";"5";"2";"1";"5";"N";"0.33";"None";"5.69";"4.73";"4.72";"5";"MOL";"0";"33";"6";"3";"1";"435.1583";"-0.78";"NEUTRAL";"C27H21N3O3";"COc1ccc2c(Oc3ccc4c(C(=O)Nc5ccccc5N)cccc4c3)ccnc2c1";"BRKWREZNORONDU-UHFFFAOYSA-N"
"CHEMBL2109225";"RUBELLA VIRUS VACCINE LIVE";"Meruvax|RUBELLA VIRUS VACCINE LIVE";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4298106";"MONTMORILLONITE";"DIOSMECTITE|GELWHITE GP|GELWHITE H|GELWHITE L|MONTMORILLONITE|MONTMORILLONITE CLAY|SMECDRAL|SMECTA";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1200981";"EPIRUBICIN HYDROCHLORIDE";"EPIRUBICIN HCL|EPIRUBICIN HYDROCHLORIDE|Ellence|FARMORUBICINA|Farmorubicin|IMI-28|NSC-759195|PHARMORUBICIN|WP-697";"Small molecule";"4.0";"579.99";"42";"202";"0.00";"206.07";"12";"6";"3";"5";"N";"0.24";"8.00";"9.03";"0.53";"0.10";"2";"MOL";"0";"39";"12";"7";"3";"543.1741";"1.81";"BASE";"C27H30ClNO11";"COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1.Cl";"MWWSFMDVAYGXBV-FGBSZODSSA-N"
"CHEMBL4594602";"RO-7121661";"LOMVASTOMIG|RO-7121661|RO7121661";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545217";"NS-018";"ILGINATINIB|NS-018";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108683";"ENTOLIMOD";"CBLB-502|CBLB502|ENTOLIMOD";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297924";"POWDERED CELLULOSE";"CELLULOSE|E-460(II)|INS NO.460(II)|INS-460(II)|POWDERED CELLULOSE";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545400";"SAR-103168";"SAR-103168";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545406";"LY2940094";"LY2940094";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1360";"ATRACURIUM";"ATRACURIUM|ATRACURIUM CATION|ATRACURIUM ION|Atracurium|Tracrium";"Small molecule";"4.0";"929.16";"11";"54";"8.07";"126.44";"12";"0";"3";"24";"N";"0.04";"None";"None";"-0.96";"-0.96";"4";"MOL";"0";"67";"14";"0";"3";"928.5074";"0.36";"NEUTRAL";"C53H72N2O12+2";"COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC";"YXSLJKQTIDHPOT-UHFFFAOYSA-N"
"CHEMBL4297572";"ABBV-3373";"ABBV-3373";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297960";"DAVANAT";"DAVANAT|GALACTOMANNAN C|GM-CT-01";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1366";"AURANOFIN";"AURANOFIN|NSC-321521|Ridaura|SK&F 39162|SK&F-39162|SK-39162";"Small molecule";"4.0";"678.49";"123";"507";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"678.1327";"None";"None";"C20H34AuO9PS";"";""
"CHEMBL4594510";"VRC07-523LS";"VRC07 523LS|VRC07-523LS|VRC07523LS";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201447";"CALFACTANT";"AEROFACT|CALFACTANT|INFASURF PRESERVATIVE FREE|Infasurf|SF-RI 1";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297472";"NOX-100";"NOX-100";"Small molecule";"2.0";"293.34";"";"";"-2.43";"104.39";"6";"6";"1";"6";"N";"0.24";"2.00";"None";"-1.92";"-3.06";"0";"MOL";"0";"16";"6";"5";"0";"271.0548";"0.34";"ACID";"C8H16NNaO5S2";"CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=S)[S-].[Na+]";"PLQRBFAACWRSKF-LJTMIZJLSA-M"
"CHEMBL315795";"CLOMETHIAZOLE";"CHLORMETHIAZOLE|CLOMETHIAZOLE|DISTRANEURINE|HEMINEVRIN|SCTZ [AS EDISYLATE]";"Small molecule";"4.0";"161.66";"24";"61";"2.23";"12.89";"2";"0";"0";"2";"Y";"0.61";"None";"3.18";"1.77";"1.77";"1";"MOL";"0";"9";"1";"0";"0";"161.0066";"-1.88";"NEUTRAL";"C6H8ClNS";"Cc1ncsc1CCCl";"PCLITLDOTJTVDJ-UHFFFAOYSA-N"
"CHEMBL4297791";"MVT-5873";"HUMAB-5B1|MVT-5873";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201574";"ONABOTULINUMTOXINA";"BONTOXILYSIN|BOTOX/BOTOX COSMETIC|BOTULIN|BOTULINUM NEUROTOXIN|BOTULINUM TOXIN|Botox|Botox Cosmetic|Botulinum toxin type a purified neurotoxin complex|ONABOTULINUMTOXINA|ONACLOSTOX|RTI-150|RTI150";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"SEQ";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297272";"COBALAMIN";"COBALAMIN";"Small molecule";"2.0";"1329.37";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"1328.5643";"None";"None";"C62H88CoN13O14P";"";""
"CHEMBL1386";"TRANSPLATIN";"Cisplatin|NSC-131558|Platinol|Platinol-AQ|TRANS-DDP|TRANS-DIAMINEDICHLOROPLATINUM|TRANS-DIAMMINEDICHLOROPLATINUM|TRANSPLATIN";"Small molecule";"3.0";"300.05";"141";"545";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"1";"None";"None";"None";"None";"298.9556";"None";"None";"H6Cl2N2Pt";"";""
"CHEMBL1201867";"FERUMOXYTOL";"CODE 7228|CODE-7228|FERAHEME|FERUMOXYTOL|Ferumoxytol|RIENSO";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297561";"EPI-589";"EPI-589";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3833369";"FISH OIL";"B1782|FISH OIL";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297709";"BMX-010";"AEOL-10113|BMX-010";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL15797";"PYRAZINE";"FEMA NO. 4015|NSC-400221|P-DIAZINE|PIAZINE|PYRAZINE";"Small molecule";"3.0";"80.09";"2";"4";"0.48";"25.78";"2";"0";"0";"0";"Y";"0.45";"None";"0.88";"-0.46";"-0.46";"1";"MOL";"0";"6";"2";"0";"0";"80.0374";"-0.87";"NEUTRAL";"C4H4N2";"c1cnccn1";"KYQCOXFCLRTKLS-UHFFFAOYSA-N"
"CHEMBL1200534";"MOEXIPRIL HYDROCHLORIDE";"CI 925|CI-925|MOEXIPRIL HCL|MOEXIPRIL HYDROCHLORIDE|PERDIX|RS-10085-197|SPM 925|SPM-925|Univasc";"Small molecule";"4.0";"535.04";"4";"18";"2.58";"114.40";"7";"2";"0";"11";"N";"0.45";"3.46";"5.20";"1.50";"-0.08";"2";"MOL";"0";"36";"9";"2";"0";"498.2366";"-0.15";"ACID";"C27H35ClN2O7";"CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O.Cl";"JXRAXHBVZQZSIC-JKVLGAQCSA-N"
"CHEMBL279516";"INDORAMIN";"BARATOL|DORALESE TILTAB|INDORAMIN|WY 21901|WY-21901";"Small molecule";"4.0";"347.46";"39";"132";"3.60";"48.13";"2";"2";"0";"5";"N";"0.74";"None";"9.00";"3.19";"1.58";"3";"MOL";"0";"26";"4";"2";"0";"347.1998";"-1.00";"BASE";"C22H25N3O";"O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1";"JXZZEXZZKAWDSP-UHFFFAOYSA-N"
"CHEMBL1201321";"DIFENOXIN";"ACSCN-9168|DIFENOXIN|DIPHENOXYLATE RELATED COMPOUND A|DIPHENOXYLIC ACID|IDS-ND-007|LYSPAFEN|MCN-JR 15403-11|MCN-JR-15,403-11|R 15,403 [AS HYDROCHLORIDE]|R-15403";"Small molecule";"4.0";"424.54";"1";"2";"5.00";"64.33";"3";"1";"1";"7";"N";"0.58";"3.38";"9.41";"2.65";"2.65";"3";"MOL";"0";"32";"4";"1";"1";"424.2151";"-0.41";"ZWITTERION";"C28H28N2O2";"N#CC(CCN1CCC(C(=O)O)(c2ccccc2)CC1)(c1ccccc1)c1ccccc1";"UFIVBRCCIRTJTN-UHFFFAOYSA-N"
"CHEMBL1016";"CANDESARTAN";"CANDESARTAN|CANDESARTAN CILEXETIL RELATED COMPOUND G|CV-11974|Candesartan|NSC-759858";"Small molecule";"3.0";"440.46";"158";"1082";"4.03";"118.81";"7";"2";"0";"7";"N";"0.39";"3.44";"1.50";"4.68";"-0.30";"5";"MOL";"0";"33";"9";"2";"0";"440.1597";"-1.13";"ACID";"C24H20N6O3";"CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1";"HTQMVQVXFRQIKW-UHFFFAOYSA-N"
"CHEMBL3184986";"ZINC ACETATE";"ACETIC ACID, ZINC SALT, DIHYDRATE|Galzin|WILZIN|ZINC ACETATE|ZINCI ACETAS";"Small molecule";"4.0";"219.51";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"181.9558";"None";"None";"C4H10O6Zn";"CC(=O)[O-].CC(=O)[O-].O.O.[Zn+2]";"BEAZKUGSCHFXIQ-UHFFFAOYSA-L"
"CHEMBL137";"METRONIDAZOLE";"ACEA|ANABACT|BAY-5360|BAYER 5360|BAYER-5360|DEFLAMON|DRAZIFON|ELYZOL|FLAGYL COMPAK|FLAGYL ER|FLAGYL-400|FLAGYL-S|Flagyl|Flagyl 375|Flagyl i.v. rtu in plastic container|GINEFLAVIR|METRO I.V.|METROCREAM|METROGEL-VAGINAL|METROLOTION|METROLYL|METROMIDOL|METRONIDAZOLE|METROSA|METROTOP|Metric 21|Metrogel|NEUTRATOP|NORZOL|NSC-50364|NSC-69587|NUVESSA|Noritate|ORVAGIL|PROTOSTAT|ROSICED|ROZEX|RP 8823|RP-8823|SATRIC|VAGINYL|Vandazole|ZADSTAT|ZIDOVAL|ZYOMET";"Small molecule";"4.0";"171.16";"310";"3467";"0.09";"81.19";"5";"1";"0";"3";"N";"0.52";"None";"3.03";"-0.46";"-0.46";"1";"MOL";"0";"12";"6";"1";"0";"171.0644";"-1.67";"NEUTRAL";"C6H9N3O3";"Cc1ncc([N+](=O)[O-])n1CCO";"VAOCPAMSLUNLGC-UHFFFAOYSA-N"
"CHEMBL54126";"NEOSTIGMINE BROMIDE";"KIRKSTIGMINE BROMIDE|NEO PROSERINE|NEOPROSERINE|NEOSTIGMINE BROMIDE|NEOSTIGMINI BROMIDUM|NSC-757233|Neostigmine|Neostigmine bromide|SYNTOSTIGMIN BROMIDE|VAGOSTIGMIN";"Small molecule";"4.0";"303.20";"134";"776";"1.94";"29.54";"2";"0";"0";"2";"Y";"0.72";"None";"None";"-2.25";"-2.25";"1";"MOL";"0";"16";"4";"0";"0";"223.1441";"-0.26";"None";"C12H19BrN2O2";"CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.[Br-]";"LULNWZDBKTWDGK-UHFFFAOYSA-M"
"CHEMBL1695";"TIAGABINE HYDROCHLORIDE";"ABBOTT-70569 HYDROCHLORIDE|ABBOTT-70569.1|ABBOTT-70569.HCL|ABBOTT-705691|ABT-569|Abbott-70569|Abbott-70569.1|Gabitril|NNC-05-0328|NNC-050328|NO-05-0328|NO-050328|TIAGABINE HCL|TIAGABINE HYDROCHLORIDE";"Small molecule";"4.0";"412.02";"18";"49";"5.04";"40.54";"4";"1";"1";"6";"N";"0.77";"4.14";"9.26";"2.60";"2.60";"2";"MOL";"0";"25";"3";"1";"1";"375.1327";"-0.62";"ZWITTERION";"C20H26ClNO2S2";"Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C.Cl";"YUKARLAABCGMCN-PKLMIRHRSA-N"
"CHEMBL1352";"NITRIC ACID";"NITRIC ACID|Nitrate (No3-)";"Small molecule";"3.0";"63.01";"73";"85";"-0.35";"63.37";"2";"1";"0";"0";"N";"0.31";"None";"None";"-0.20";"-2.57";"0";"MOL";"0";"4";"4";"1";"0";"62.9956";"-0.98";"None";"HNO3";"O=[N+]([O-])O";"GRYLNZFGIOXLOG-UHFFFAOYSA-N"
"CHEMBL445813";"AT-7519";"AT 7519|AT-7519|AT7519|CDKI AT7519";"Small molecule";"2.0";"382.25";"497";"860";"2.45";"98.91";"4";"4";"0";"4";"N";"0.65";"10.80";"9.99";"1.96";"-0.20";"2";"MOL";"0";"25";"7";"4";"0";"381.0759";"-1.47";"BASE";"C16H17Cl2N5O2";"O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl";"OVPNQJVDAFNBDN-UHFFFAOYSA-N"
"CHEMBL222559";"TIPRANAVIR";"Aptivus|TIPRANAVIR|Tipranavir|U-140690";"Small molecule";"4.0";"602.68";"30";"210";"7.33";"105.59";"6";"2";"2";"11";"N";"0.22";"4.43";"None";"7.14";"3.45";"3";"MOL";"0";"42";"7";"2";"2";"602.2062";"-0.52";"ACID";"C31H33F3N2O5S";"CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1";"SUJUHGSWHZTSEU-FYBSXPHGSA-N"
"CHEMBL922";"ADEFOVIR DIPIVOXIL";"ADEFOVIR DI(PIVALOYLOXYMETHYL) ESTER|ADEFOVIR DIPIVOXIL|ADEFOVIR PIVOXIL|Adefovir dipivoxil|GS-0840|Hepsera";"Small molecule";"4.0";"501.48";"50";"291";"2.70";"166.98";"13";"1";"2";"11";"N";"0.21";"None";"3.75";"3.06";"3.06";"2";"MOL";"0";"34";"13";"2";"2";"501.1988";"-0.33";"NEUTRAL";"C20H32N5O8P";"CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C";"WOZSCQDILHKSGG-UHFFFAOYSA-N"
"CHEMBL1201058";"POTASSIUM ACETATE";"ACETIC ACID, POTASSIUM SALT|ACETIC ACID, POTASSIUM SALT (1:1)|E-261|E261|FEMA NO. 2920|INS NO.261|INS-261|INS-261(I)|KALI ACETICUM|POTASSIUM ACETATE|POTASSIUM ACETATES";"Small molecule";"4.0";"98.14";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"97.9770";"None";"None";"C2H3KO2";"CC(=O)[O-].[K+]";"SCVFZCLFOSHCOH-UHFFFAOYSA-M"
"CHEMBL4297637";"ZURETINOL ACETATE";"9-CIS-RETINAL ACETATE|9-CIS-RETINYL ACETATE|9-CIS-VITAMIN A ACETATE|9-CIS-VITAMIN A1 ACETATE|QLT-091001|QLT091001|ZURETINOL ACETATE";"Small molecule";"2.0";"328.50";"";"";"6.08";"26.30";"2";"0";"1";"6";"N";"0.44";"None";"None";"5.14";"5.14";"0";"MOL";"0";"24";"2";"0";"1";"328.2402";"2.40";"NEUTRAL";"C22H32O2";"CC(=O)OC/C=C(C)/C=C/C=C(C)\C=C\C1=C(C)CCCC1(C)C";"QGNJRVVDBSJHIZ-AQDFTDIISA-N"
"CHEMBL1201063";"PROPAFENONE HYDROCHLORIDE";"ARYTHMOL|NSC-758640|PROPAFENONE HCL|PROPAFENONE HYDROCHLORIDE|RYTHMOL SR|RYTMONORM|Rythmol";"Small molecule";"4.0";"377.91";"21";"69";"3.24";"58.56";"4";"2";"0";"11";"N";"0.49";"None";"9.63";"3.54";"1.34";"2";"MOL";"0";"25";"4";"2";"0";"341.1991";"-0.36";"BASE";"C21H28ClNO3";"CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1.Cl";"XWIHRGFIPXWGEF-UHFFFAOYSA-N"
"CHEMBL493287";"GLUCOSAMINE";"CHITOSAMINE|GLUCOSAMINE|MEDIFLEX";"Small molecule";"4.0";"179.17";"20";"111";"-3.25";"116.17";"6";"5";"0";"1";"N";"0.29";"11.73";"8.23";"-3.04";"-3.93";"0";"MOL";"0";"12";"6";"6";"1";"179.0794";"2.14";"NEUTRAL";"C6H13NO5";"N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O";"MSWZFWKMSRAUBD-IVMDWMLBSA-N"
"CHEMBL1200562";"HYDROCORTISONE VALERATE";"CORTISOL 17-VALERATE|HYDROCORTISONE 17-VALERATE|HYDROCORTISONE VALERATE|NSC-759133|WESTCORT";"Small molecule";"4.0";"446.58";"13";"29";"3.52";"100.90";"6";"2";"0";"6";"N";"0.61";"13.75";"None";"3.31";"3.31";"0";"MOL";"0";"32";"6";"2";"0";"446.2668";"2.05";"NEUTRAL";"C26H38O6";"CCCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C";"FZCHYNWYXKICIO-FZNHGJLXSA-N"
"CHEMBL2364574";"DOXYCYCLINE CALCIUM";"DOXYCYCLINE CALCIUM|Vibramycin";"Small molecule";"4.0";"926.94";"";"";"-0.35";"181.62";"9";"6";"1";"2";"N";"0.33";"2.92";"7.46";"-3.29";"-3.57";"1";"MOL";"0";"32";"10";"7";"1";"444.1533";"1.81";"ACID";"C44H46CaN4O16";"C[C@H]1c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.C[C@H]1c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.[Ca+2]";"GJPGCACMCURAKH-YQCFNCLSSA-L"
"CHEMBL502";"DONEPEZIL";"Aricept|D-797|DONAZ|DONEPEZIL|Donepezil|E-2020";"Small molecule";"4.0";"379.50";"100";"1682";"4.36";"38.77";"4";"0";"0";"6";"N";"0.75";"None";"8.54";"4.21";"3.04";"2";"MOL";"0";"28";"4";"0";"0";"379.2147";"-0.06";"BASE";"C24H29NO3";"COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2";"ADEBPBSSDYVVLD-UHFFFAOYSA-N"
"CHEMBL2359966";"QUININE SULFATE";"ANHYDROUS QUININE SULFATE|CHININUM SULPHURICUM|FEMA NO. 2977|GLS 1200|GLS-1200|GLS1200|NSC-5362|NSC-757298|QUALAQUIN|QUINAMM|QUINATE|QUININE HEMISULFATE ANHYDROUS|QUININE SULFATE|QUININE SULFATE (2:1)|QUININE SULFATE ANHYDROUS|QUININE SULFATE DIHYDRATE|QUININE SULFATE HYDRATE|QUININE SULPHATE|QUININE, SULFATE (2:1) (SALT)|Quinine sulfate";"Small molecule";"4.0";"782.96";"13";"38";"3.17";"45.59";"4";"1";"0";"4";"N";"0.88";"13.89";"9.05";"2.51";"0.86";"2";"MOL";"0";"24";"4";"1";"0";"324.1838";"0.83";"BASE";"C40H54N4O10S";"C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.O.O.O=S(=O)(O)O";"ZHNFLHYOFXQIOW-LPYZJUEESA-N"
"CHEMBL487";"DROLOXIFENE";"3-HYDROXYTAMOXIFEN|DROLOXIFENE|Droloxifene|E-Droloxifene|FK-435|K-060|K-21060E|K060|K060E";"Small molecule";"3.0";"387.52";"10";"37";"5.70";"32.70";"3";"1";"1";"8";"N";"0.50";"9.43";"8.66";"5.69";"4.67";"3";"MOL";"0";"29";"3";"1";"1";"387.2198";"-0.23";"BASE";"C26H29NO2";"CC/C(=C(/c1ccc(OCCN(C)C)cc1)c1cccc(O)c1)c1ccccc1";"ZQZFYGIXNQKOAV-OCEACIFDSA-N"
"CHEMBL2107798";"LECITHIN";"E322|LECITHIN|PHOSPHOLIPIDS EGG";"Small molecule";"3.0";"313.24";"";"";"-1.09";"111.19";"8";"0";"0";"12";"N";"0.25";"1.86";"None";"-4.94";"-2.92";"0";"MOL";"0";"20";"9";"0";"0";"313.0927";"1.13";"ACID";"C10H20NO8P";"C[N+](C)(C)CCOP(=O)([O-])OCC(COC=O)OC=O";"RBAWEGYJSDPEHX-UHFFFAOYSA-N"
"CHEMBL12948";"SEMUSTINE";"ICIG 1110|ICIG-1110|METHYL LOMUSTINE|METHYL-CCNU|NSC-758471|SEMUSTINE";"Small molecule";"3.0";"247.73";"123";"292";"2.50";"61.77";"3";"1";"0";"4";"N";"0.47";"None";"None";"2.44";"2.44";"0";"MOL";"0";"16";"5";"1";"0";"247.1088";"-0.54";"NEUTRAL";"C10H18ClN3O2";"CC1CCC(NC(=O)N(CCCl)N=O)CC1";"FVLVBPDQNARYJU-UHFFFAOYSA-N"
"CHEMBL2364611";"GALUNISERTIB";"GALUNISERTIB|Galunisertib|LY-2157299|LY2157299";"Small molecule";"2.0";"369.43";"303";"367";"3.51";"86.69";"5";"1";"0";"3";"N";"0.60";"None";"3.36";"2.64";"2.64";"4";"MOL";"0";"28";"6";"2";"0";"369.1590";"-1.07";"NEUTRAL";"C22H19N5O";"Cc1cccc(-c2nn3c(c2-c2ccnc4ccc(C(N)=O)cc24)CCC3)n1";"IVRXNBXKWIJUQB-UHFFFAOYSA-N"
"CHEMBL1580";"PENTOSTATIN";"CI-825|DEOXYCOFORMYCIN|NSC-218321|Nipent|PD 81565|PD-81565|PENTOSTATIN|YK-176";"Small molecule";"4.0";"268.27";"18";"102";"-1.18";"112.13";"8";"4";"0";"2";"N";"0.54";"13.06";"8.33";"-2.02";"-2.93";"1";"MOL";"0";"19";"8";"4";"0";"268.1172";"1.00";"NEUTRAL";"C11H16N4O4";"OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)C[C@@H]1O";"FPVKHBSQESCIEP-JQCXWYLXSA-N"
"CHEMBL27759";"ENTINOSTAT";"ENTINOSTAT|MS-27-275|MS-275|MS-275-27|SNDX-275";"Small molecule";"3.0";"376.42";"489";"1332";"3.34";"106.34";"5";"3";"0";"6";"N";"0.57";"13.67";"4.74";"2.31";"2.31";"3";"MOL";"0";"28";"7";"4";"0";"376.1535";"-1.26";"NEUTRAL";"C21H20N4O3";"Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1";"INVTYAOGFAGBOE-UHFFFAOYSA-N"
"CHEMBL3833347";"DEANOL ACEGLUMATE";"DEANOL|DEANOL ACEGLUMATE|DEANOL ACEGLUTAMATE|DIMETHYL MEA|NSC-2652|ORISTAR DMAE";"Small molecule";"4.0";"278.30";"";"";"-0.56";"103.70";"3";"3";"0";"5";"N";"0.54";"3.43";"None";"-1.11";"-7.51";"0";"MOL";"0";"13";"6";"3";"0";"189.0637";"0.49";"ACID";"C11H22N2O6";"CC(=O)NC(CCC(=O)O)C(=O)O.CN(C)CCO";"WKAVKKUXZAWHDM-UHFFFAOYSA-N"
"CHEMBL1547";"THIAMINE";"Betaxin|Thiamine (Vit B1)|Vitamin B 1";"Small molecule";"4.0";"265.36";"20";"61";"0.61";"75.91";"5";"2";"0";"4";"N";"0.79";"None";"5.54";"-3.10";"-3.10";"2";"MOL";"0";"18";"5";"3";"0";"265.1118";"-0.10";"NEUTRAL";"C12H17N4OS+";"Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1";"JZRWCGZRTZMZEH-UHFFFAOYSA-N"
"CHEMBL2219738";"POTASSIUM SODIUM TARTRATE";"POTASSIUM SODIUM TARTRATE";"Small molecule";"4.0";"210.16";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"209.9543";"None";"None";"C4H4KNaO6";"O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-].[K+].[Na+]";"LJCNRYVRMXRIQR-OLXYHTOASA-L"
"CHEMBL473417";"VISMODEGIB";"ERIVEDGE|GDC-0449|NSC-747691|NSC-755986|VISMODEGIB";"Small molecule";"4.0";"421.31";"631";"992";"4.71";"76.13";"4";"1";"0";"4";"N";"0.66";"13.50";"3.70";"3.93";"3.93";"3";"MOL";"0";"27";"5";"1";"0";"420.0102";"-2.12";"NEUTRAL";"C19H14Cl2N2O3S";"CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1";"BPQMGSKTAYIVFO-UHFFFAOYSA-N"
"CHEMBL74355";"VOLINANSERIN";"M-100907|M100907|MDL-100.907|MDL-100907|MDL100.907|VOLINANSERIN|Volinanserin";"Small molecule";"3.0";"373.47";"45";"133";"3.83";"41.93";"4";"1";"0";"7";"N";"0.80";"13.95";"8.75";"3.59";"2.23";"2";"MOL";"0";"27";"4";"1";"0";"373.2053";"-0.73";"BASE";"C22H28FNO3";"COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC";"HXTGXYRHXAGCFP-OAQYLSRUSA-N"
"CHEMBL1405";"ESTRONE";"1,3,5-ESTRATRIEN-3-OL-17-ONE|ESTRADIOL METABOLITE E1|ESTROGENIC SUBSTANCE|ESTRONE|Estrone|FOLLICULAR HORMONE|FOLLICULAR-HORMONE|FOLLICULIN|FOLLICULINUM|KETOHYDROXYESTRIN|NATURAL ESTROGENIC SUBSTANCE-ESTRONE|NSC-9699|OESTRONE|Oestrone|THELYKININ|TOKOKIN|Theelin|WAY 164397";"Small molecule";"4.0";"270.37";"182";"589";"3.82";"37.30";"2";"1";"0";"0";"N";"0.78";"10.33";"None";"4.31";"4.31";"1";"MOL";"0";"20";"2";"1";"0";"270.1620";"2.10";"NEUTRAL";"C18H22O2";"C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O";"DNXHEGUUPJUMQT-CBZIJGRNSA-N"
"CHEMBL1516";"OLMESARTAN";"NSC-759810|OLMESARTAN|OLMESARTAN MEDOXOMIL IMPURITY, OLMESARTAN-|Olmesartan|RNH-6270";"Small molecule";"3.0";"446.51";"34";"71";"3.66";"129.81";"7";"3";"0";"8";"N";"0.38";"0.89";"5.33";"2.16";"-1.00";"4";"MOL";"0";"33";"9";"3";"0";"446.2066";"-1.06";"ACID";"C24H26N6O3";"CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1";"VTRAEEWXHOVJFV-UHFFFAOYSA-N"
"CHEMBL1200641";"CISATRACURIUM BESYLATE";"51 W89|51-W-89|51-W89|51W-89|51W89|CISATRACURIUM (AS BESILATE)|CISATRACURIUM BESILATE|CISATRACURIUM BESYLATE|CISATRACURIUM BESYLATE PRESERVATIVE FREE|NIMBEX PRESERVATIVE FREE|Nimbex";"Small molecule";"4.0";"1243.50";"10";"13";"8.07";"126.44";"12";"0";"3";"24";"N";"0.04";"None";"None";"-0.96";"-0.96";"4";"MOL";"0";"67";"14";"0";"3";"928.5074";"0.36";"NEUTRAL";"C65H82N2O18S2";"COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)cc1OC.O=S(=O)([O-])c1ccccc1.O=S(=O)([O-])c1ccccc1";"XXZSQOVSEBAPGS-DONVQRBFSA-L"
"CHEMBL1675";"VITAMIN A PALMITATE";"AFAXIN|ALL-(E)-RETINOL PALMITATE|ALPHALIN|AQUASOL A|DEL-VI-A|NSC-758478|RETINOL, HEXADECANOATE|RETINOL, PALMITATE, ALL-TRANS|RETINYL PALMITATE|VI-DOM-A|VITAMIN A|VITAMIN A PALMITATE|VITAMIN A PALMITATE (SOLUBILIZED)|VITAMIN A SOLUBILIZED";"Small molecule";"4.0";"524.87";"13";"17";"11.54";"26.30";"2";"0";"2";"20";"N";"0.09";"None";"None";"11.62";"11.62";"0";"MOL";"0";"38";"2";"0";"2";"524.4593";"1.49";"None";"C36H60O2";"CCCCCCCCCCCCCCCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C";"VYGQUTWHTHXGQB-FFHKNEKCSA-N"
"CHEMBL1148";"TORSEMIDE";"AC-4464|AC4464|BM-02.015|BM-02015|BM02.015|Demadex|LUPRAC|SOAANZ|TORASEMIDE|TORASEMIDE ANHYDROUS|TOREM 10|TOREM 2.5|TOREM 5|TORSEMIDE|UPCARD";"Small molecule";"4.0";"348.43";"137";"855";"2.53";"100.19";"5";"3";"0";"5";"N";"0.77";"5.92";"4.20";"1.86";"1.12";"2";"MOL";"0";"24";"7";"3";"0";"348.1256";"-1.58";"ACID";"C16H20N4O3S";"Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1";"NGBFQHCMQULJNZ-UHFFFAOYSA-N"
"CHEMBL1200667";"ENCLOMIPHENE CITRATE";"(E)-CLOMIPHENE CITRATE|Androxal|CLOMIPHENE B CITRATE|ENCLOMID|ENCLOMIPHENE CITRATE|TRANS-CLOMIPHENE CITRATE";"Small molecule";"3.0";"598.09";"2";"2";"6.56";"12.47";"2";"0";"1";"9";"N";"0.37";"None";"9.31";"6.47";"4.57";"3";"MOL";"0";"29";"2";"0";"1";"405.1859";"-0.67";"BASE";"C32H36ClNO8";"CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O";"PYTMYKVIJXPNBD-BTKVJIOYSA-N"
"CHEMBL1464";"WARFARIN";"NSC-59813|WARFARIN|Warfarin";"Small molecule";"4.0";"308.33";"168";"1105";"3.61";"67.51";"4";"1";"0";"4";"N";"0.75";"5.56";"None";"2.74";"0.94";"3";"MOL";"0";"23";"4";"1";"0";"308.1049";"0.39";"ACID";"C19H16O4";"CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O";"PJVWKTKQMONHTI-UHFFFAOYSA-N"
"CHEMBL1698";"BUPROPION HYDROCHLORIDE";"AMFEBUTAMONE HYDROCHLORIDE|BUPROPION HCL|BUPROPION HYDROCHLORIDE|BW 323|BW-323|BW323|Bupropion hydrochloride|FORFIVO XL|MYSIMBA|NSC-315851|WELLBUTRIN 100|WELLBUTRIN 75|WELLBUTRIN SR|WELLBUTRIN XL|Wellbutrin|Zyban";"Small molecule";"4.0";"276.21";"81";"103";"3.30";"29.10";"2";"1";"0";"3";"N";"0.82";"None";"8.22";"3.27";"2.39";"1";"MOL";"0";"16";"2";"1";"0";"239.1077";"-0.88";"NEUTRAL";"C13H19Cl2NO";"CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1.Cl";"HEYVINCGKDONRU-UHFFFAOYSA-N"
"CHEMBL109";"VALPROIC ACID";"44089|CONVULEX|DEPAKOTE|Depakene|NSC-93819|PENTANOIC ACID, 2-PROPYL|STAVZOR|VALPROATE|VALPROIC ACID|VALPROIC ACID EXTENDED RELEASE";"Small molecule";"4.0";"144.21";"290";"4688";"2.29";"37.30";"1";"1";"0";"5";"N";"0.64";"5.14";"None";"2.80";"0.56";"0";"MOL";"0";"10";"2";"1";"0";"144.1150";"0.38";"ACID";"C8H16O2";"CCCC(CCC)C(=O)O";"NIJJYAXOARWZEE-UHFFFAOYSA-N"
"CHEMBL374975";"FUSIDIC ACID";"ANHYDROUS FUSIDIC ACID|CEM-102|FUCIDIN CAVIJECT|FUCITHALMIC|FUSIDATE|FUSIDIC ACID|NSC-56192|RAMYCIN|SQ 16,603|SQ-16603|TAKSTA";"Small molecule";"4.0";"516.72";"56";"504";"5.67";"104.06";"5";"3";"2";"5";"N";"0.25";"4.46";"None";"4.42";"1.58";"0";"MOL";"0";"37";"6";"3";"2";"516.3451";"3.08";"ACID";"C31H48O6";"CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O";"IECPWNUMDGFDKC-MZJAQBGESA-N"
"CHEMBL3989798";"FORMOTEROL FUMARATE";"ATIMOS MODULITE|ATOCK|BD 40A|BD-40A|CGP 25827A|CGP-25827A|EFORMOTEROL|FOMOTEROL FUMARATE|FORADIL CERTIHALER|FORASEQ|FORMOTEROL FUMARATE|FORMOTEROL FUMARATE (SUPERCEDED)|FORMOTEROL FUMARATE ANHYDROUS|FORMOTEROL FUMARATE DIHYDRATE|FORMOTEROL FUMARATE HYDRATE|FORMOTEROL HEMIFUMARATE|Foradil|NSC-299587|OXEZE|OXIS 12|OXIS 6|PERFOROMIST|Performist|YM-08316";"Small molecule";"4.0";"840.92";"2";"4";"2.22";"90.82";"5";"4";"0";"9";"N";"0.41";"8.61";"9.81";"1.06";"0.04";"2";"MOL";"0";"25";"6";"4";"0";"344.1736";"-0.07";"BASE";"C42H56N4O14";"COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1.COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1.O.O.O=C(O)/C=C/C(=O)O";"RATSWNOMCHFQGJ-XODSYJLDSA-N"
"CHEMBL1256786";"FORMOTEROL";"FORMOTEROL|Foradil|Formoterol";"Small molecule";"4.0";"344.41";"26";"148";"2.22";"90.82";"5";"4";"0";"9";"N";"0.41";"8.61";"9.81";"1.06";"0.04";"2";"MOL";"0";"25";"6";"4";"0";"344.1736";"-0.07";"BASE";"C19H24N2O4";"COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1";"BPZSYCZIITTYBL-UHFFFAOYSA-N"
"CHEMBL1477274";"MEPTAZINOL HYDROCHLORIDE";"IL 22811 HCL|IL-22811 HCL|MEPTAZINOL HCL|MEPTAZINOL HYDROCHLORIDE|MEPTID|WY 22811 HCL|WY-22811|WY-22811 HCL";"Small molecule";"4.0";"269.82";"5";"11";"3.16";"23.47";"2";"1";"0";"2";"N";"0.85";"10.23";"9.16";"3.07";"1.55";"1";"MOL";"0";"17";"2";"1";"0";"233.1780";"0.45";"BASE";"C15H24ClNO";"CCC1(c2cccc(O)c2)CCCCN(C)C1.Cl";"MPJUSISYVXABBH-UHFFFAOYSA-N"
"CHEMBL449782";"CEPHARANTHINE";"(+)-Cepharanthine|CEPHARANTHINE|NSC-623442";"Small molecule";"2.0";"606.72";"62";"187";"6.87";"61.86";"8";"0";"2";"2";"N";"0.25";"None";"8.14";"6.42";"5.28";"4";"MOL";"0";"45";"8";"0";"2";"606.2730";"1.78";"NEUTRAL";"C37H38N2O6";"COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN(C)[C@@H]5C2)OCO4)CCN1C";"YVPXVXANRNDGTA-WDYNHAJCSA-N"
"CHEMBL1200606";"MEXILETINE HYDROCHLORIDE";"KATEN|KO 1173 CL|KO-1173|KO-1173 CL|KO-1173-CL|MEXILETINE HCL|MEXILETINE HYDROCHLORIDE|MEXITIL|MEXITIL P.L.|NSC-758639";"Small molecule";"4.0";"215.72";"30";"63";"2.03";"35.25";"2";"1";"0";"3";"Y";"0.77";"None";"9.52";"2.46";"0.39";"1";"MOL";"0";"13";"2";"2";"0";"179.1310";"-0.42";"BASE";"C11H18ClNO";"Cc1cccc(C)c1OCC(C)N.Cl";"NFEIBWMZVIVJLQ-UHFFFAOYSA-N"
"CHEMBL1200718";"MAGNESIA, [MILK OF]";"CREMAFFIN|CRM OF MAGNESIA|E-528|E528|Hydro-Magna|INS NO.528|INS-528|MAGNESIA MAGMA|MAGNESIA, [MILK OF]|MAGNESII HYDROXIDUM|MAGNESIUM (AS HYDROXIDE)|MAGNESIUM HYDROXIDE|MIL-PAR|MILK OF MAGNESIA|Magnalax|Mint-O-Mag|Oxaine M|PHILLIPS MILK OF MAGNESIA|Phillips Magnesia Tablets|Phillips Milk of Magnesia Liquid";"Small molecule";"4.0";"58.32";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"57.9905";"None";"None";"H2MgO2";"[Mg+2].[OH-].[OH-]";"VTHJTEIRLNZDEV-UHFFFAOYSA-L"
"CHEMBL1200645";"ETOPOSIDE PHOSPHATE";"BMY 40481|BMY-40481|ETOPOPHOS PRESERVATIVE FREE|ETOPOSIDE PHOSPHATE|Etopophos|VEPESIDE|VP-16|VP16";"Small molecule";"4.0";"668.54";"6";"9";"1.10";"207.36";"14";"4";"2";"7";"N";"0.24";"1.46";"None";"0.51";"-2.86";"2";"MOL";"0";"46";"16";"4";"2";"668.1506";"1.88";"ACID";"C29H33O16P";"COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OP(=O)(O)O";"LIQODXNTTZAGID-OCBXBXKTSA-N"
"CHEMBL1418176";"METHANDROSTENOLONE";"DIANABOL|METANDIENONE|METHANDIENONE|METHANDROSTENOLONE|NEROBOL|NSC-42722|PERBOLIN";"Small molecule";"4.0";"300.44";"8";"52";"4.05";"37.30";"2";"1";"0";"0";"N";"0.73";"None";"None";"3.64";"3.64";"0";"MOL";"0";"22";"2";"1";"0";"300.2089";"2.36";"NEUTRAL";"C20H28O2";"C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O";"XWALNWXLMVGSFR-HLXURNFRSA-N"
"CHEMBL11608";"TYRAMINE";"2-P-HYDROXYPHENYLETHYLAMINE|FEMA NO. 4215|NSC-249188|RACTOPAMINE HYDROCHLORIDE SUSPENSION IMPURITY, TYRAMINE-|SYSTOGENE|TOCOSINE|TYRAMINE|TYROSAMINE|UTERAMINE";"Small molecule";"3.0";"137.18";"52";"94";"0.89";"46.25";"2";"2";"0";"2";"Y";"0.64";"10.41";"9.66";"0.68";"-1.23";"1";"MOL";"0";"10";"2";"3";"0";"137.0841";"0.76";"BASE";"C8H11NO";"NCCc1ccc(O)cc1";"DZGWFCGJZKJUFP-UHFFFAOYSA-N"
"CHEMBL289480";"RILMENIDINE";"HYPERIUM|RILMENIDINE";"Small molecule";"3.0";"180.25";"91";"162";"1.15";"33.62";"3";"1";"0";"3";"Y";"0.71";"None";"7.11";"1.58";"1.40";"0";"MOL";"0";"13";"3";"1";"0";"180.1263";"-0.29";"NEUTRAL";"C10H16N2O";"C1COC(NC(C2CC2)C2CC2)=N1";"CQXADFVORZEARL-UHFFFAOYSA-N"
"CHEMBL1908360";"EVEROLIMUS";"40-O-(2-HYDROXYETHYL)-RAPAMYCIN|AFINITOR|AFINITOR DISPERZ|CERTICAN|EVEROLIMUS|RAD 666|RAD-001|RAD-666|RAD001|SDZ RAD|SDZ-RAD|VOTUBIA|ZORTRESS";"Small molecule";"4.0";"958.24";"323";"395";"6.20";"204.66";"14";"3";"3";"9";"N";"0.13";"9.96";"None";"7.40";"7.40";"0";"MOL";"0";"68";"15";"3";"3";"957.5814";"1.84";"NEUTRAL";"C53H83NO14";"CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C";"HKVAMNSJSFKALM-GKUWKFKPSA-N"
"CHEMBL2062257";"BRIMONIDINE TARTRATE";"AGN 190342-LF|AGN-190342-LF|AGN-190342LF|ALPHAGAN P|Alphagan|BRIMONIDINE D-TARTRATE|BRIMONIDINE TARTRATE|BROMOXIDINE TARTRATE|BRYMONT|CD-07805|LUMIFY|MIRVASO|OCU-300|OCU300|QOLIANA|UK-14304-18|UK-1430418";"Small molecule";"4.0";"442.23";"";"";"1.76";"62.20";"5";"2";"0";"1";"N";"0.84";"None";"8.32";"1.37";"0.42";"2";"MOL";"0";"17";"5";"2";"0";"291.0120";"-0.67";"NEUTRAL";"C15H16BrN5O6";"Brc1c(NC2=NCCN2)ccc2nccnc12.O=C(O)C(O)C(O)C(=O)O";"QZHBYNSSDLTCRG-UHFFFAOYSA-N"
"CHEMBL1200895";"PHENELZINE SULFATE";"NSC-170957|Nardil|PHENELZINE ACID SULFATE|PHENELZINE SULFATE|PHENELZINE SULPHATE";"Small molecule";"4.0";"234.28";"38";"79";"0.69";"38.05";"2";"2";"0";"3";"Y";"0.47";"None";"5.55";"1.20";"1.20";"1";"MOL";"0";"10";"2";"3";"0";"136.1000";"-0.43";"NEUTRAL";"C8H14N2O4S";"NNCCc1ccccc1.O=S(=O)(O)O";"RXBKMJIPNDOHFR-UHFFFAOYSA-N"
"CHEMBL923";"RISEDRONIC ACID";"Actonel|M05BA07|NE-58095|RIDRON|RISEDRONATE|RISEDRONIC ACID|Risedronate";"Small molecule";"4.0";"283.11";"155";"497";"-0.37";"148.18";"4";"5";"0";"4";"N";"0.47";"0.68";"4.91";"-3.32";"-6.73";"1";"MOL";"0";"17";"8";"5";"0";"283.0011";"-0.19";"ACID";"C7H11NO7P2";"O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O";"IIDJRNMFWXDHID-UHFFFAOYSA-N"
"CHEMBL1446650";"MEBEVERINE HYDROCHLORIDE";"COLOFAC|COLOFAC 100|COLOFAC IBS|COLOFAC MR|CSAG-144|FOMAC|MEBEVERINE HCL|MEBEVERINE HYDROCHLORIDE|NSC-169101";"Small molecule";"4.0";"466.02";"15";"44";"4.60";"57.23";"6";"0";"0";"13";"N";"0.34";"None";"10.31";"4.89";"2.08";"2";"MOL";"0";"31";"6";"0";"0";"429.2515";"-0.60";"BASE";"C25H36ClNO5";"CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc1ccc(OC)cc1.Cl";"PLGQWYOULXPJRE-UHFFFAOYSA-N"
"CHEMBL278315";"GELDANAMYCIN";"GELDANAMYCIN|NSC-122750";"Small molecule";"2.0";"560.64";"153";"450";"2.41";"163.48";"9";"3";"1";"4";"N";"0.35";"12.77";"None";"2.15";"2.15";"0";"MOL";"0";"40";"11";"4";"2";"560.2734";"2.76";"NEUTRAL";"C29H40N2O9";"COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O";"QTQAWLPCGQOSGP-KSRBKZBZSA-N"
"CHEMBL1200799";"TRAVOPROST";"AL-6221|IZBA|NSC-760366|OTX-TP|TRAVATAN Z|TRAVOPROST|Travatan";"Small molecule";"4.0";"500.55";"7";"20";"4.43";"96.22";"6";"3";"1";"12";"N";"0.22";"13.95";"None";"3.84";"3.84";"1";"MOL";"0";"35";"6";"3";"1";"500.2386";"0.45";"NEUTRAL";"C26H35F3O6";"CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O";"MKPLKVHSHYCHOC-AHTXBMBWSA-N"
"CHEMBL1417019";"MITOXANTRONE HYDROCHLORIDE";"CL 232,315|CL-232315|MITOXANTRONE DIHYDROCHLORIDE|MITOXANTRONE HCL|MITOXANTRONE HYDROCHLORIDE|MITOZANTRONE|Mitoxantrone Dihcl|Mitoxantrone Dihydrochloride|NSC-301739|Novantrone";"Small molecule";"4.0";"517.41";"154";"326";"-0.14";"163.18";"10";"8";"1";"12";"N";"0.14";"8.21";"9.22";"0.75";"-1.09";"2";"MOL";"0";"32";"10";"8";"1";"444.2009";"0.22";"BASE";"C22H30Cl2N4O6";"Cl.Cl.O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21";"ZAHQPTJLOCWVPG-UHFFFAOYSA-N"
"CHEMBL253582";"SUCROSE";"GNE-410|NSC-406942|S-67F|SUCROSE";"Small molecule";"4.0";"342.30";"32";"67";"-5.40";"189.53";"11";"8";"2";"5";"N";"0.24";"11.84";"None";"-4.53";"-4.53";"0";"MOL";"0";"23";"11";"8";"2";"342.1162";"2.14";"NEUTRAL";"C12H22O11";"OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O";"CZMRCDWAGMRECN-UGDNZRGBSA-N"
"CHEMBL1200906";"OXYPHENONIUM BROMIDE";"ANTRENIL|Antrenyl|BA-5473|C-5473|NSC-759248|OXIFENON|OXYFENON|OXYPHENON|OXYPHENONIUM BROMIDE|SPASMODIN|SPASMOPHEN";"Small molecule";"4.0";"428.41";"18";"27";"3.48";"46.53";"3";"1";"0";"8";"N";"0.58";"11.53";"None";"-0.20";"-0.20";"1";"MOL";"0";"25";"4";"1";"0";"348.2533";"0.09";"NEUTRAL";"C21H34BrNO3";"CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1.[Br-]";"UKLQXHUGTKWPSR-UHFFFAOYSA-M"
"CHEMBL1590946";"CEFSULODIN SODIUM";"ABBOTT-46811|CEFSULODIN SODIUM|CEFSULODIN SODIUM SALT|CGP-71741E|Cefomonil|MONASPOR|NSC-758163|TAKESULIN";"Small molecule";"4.0";"554.54";"21";"30";"-1.89";"190.88";"8";"3";"1";"8";"N";"0.20";"-1.37";"None";"-5.83";"-7.46";"2";"MOL";"0";"36";"12";"4";"2";"532.0723";"-0.12";"ACID";"C22H19N4NaO8S2";"NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@@H](c4ccccc4)S(=O)(=O)[O-])[C@H]3SC2)cc1.[Na+]";"REACMANCWHKJSM-DWBVFMGKSA-M"
"CHEMBL1200436";"OXANDROLONE";"ANAVAR|LONAVAR|NSC-67068|OXANDROLONE|OXANDROLONE CIII|Oxandrin|PROVITAR|SC 11585|SC-11585|VASOROME";"Small molecule";"4.0";"306.45";"9";"50";"3.54";"46.53";"3";"1";"0";"0";"N";"0.70";"None";"None";"2.95";"2.95";"0";"MOL";"0";"22";"3";"1";"0";"306.2195";"2.16";"NEUTRAL";"C19H30O3";"C[C@]12COC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O";"QSLJIVKCVHQPLV-PEMPUTJUSA-N"
"CHEMBL1235017";"OROTIC ACID";"ANIMAL GALACTOSE FACTOR|NSC-9791|OROPUR|OROTIC ACID|OROTYL|WHEY FACTOR";"Small molecule";"2.0";"156.10";"13";"33";"-1.24";"103.02";"3";"3";"0";"1";"N";"0.47";"2.64";"None";"-1.23";"-4.75";"1";"MOL";"0";"11";"6";"3";"0";"156.0171";"-0.21";"ACID";"C5H4N2O4";"O=C(O)c1cc(=O)[nH]c(=O)[nH]1";"PXQPEWDEAKTCGB-UHFFFAOYSA-N"
"CHEMBL298817";"ALBACONAZOLE";"ALBACONAZOLE|UR-9825|W-0027|W0027";"Small molecule";"2.0";"431.83";"26";"120";"3.07";"85.83";"7";"1";"0";"5";"N";"0.52";"12.60";"3.58";"2.82";"2.82";"4";"MOL";"0";"30";"7";"1";"0";"431.0961";"-1.30";"NEUTRAL";"C20H16ClF2N5O2";"C[C@@H](n1cnc2cc(Cl)ccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F";"UHIXWHUVLCAJQL-MPBGBICISA-N"
"CHEMBL2104957";"BISOCTRIZOLE";"BISOCTRIZOLE|FAT 75'634|FAT-75634|MBBT|NSC-759873|Tinosorb M";"Small molecule";"2.0";"658.89";"3";"13";"9.58";"101.88";"8";"2";"2";"8";"N";"0.17";"7.56";"None";"11.84";"11.61";"6";"MOL";"0";"49";"8";"2";"2";"658.3995";"-0.34";"NEUTRAL";"C41H50N6O2";"CC(C)(C)CC(C)(C)c1cc(Cc2cc(C(C)(C)CC(C)(C)C)cc(-n3nc4ccccc4n3)c2O)c(O)c(-n2nc3ccccc3n2)c1";"FQUNFJULCYSSOP-UHFFFAOYSA-N"
"CHEMBL2108463";"GARLIC";"AE-GARLIC|ALLII BULBUS|ALLII SATIVI BULBUS|ALLIUM ARENARIUM BULB|ALLIUM CONTROVERSUM BULB|ALLIUM LONGICUSPIS BULB|ALLIUM OPHIOSCORODON BULB|ALLIUM PEKINENSE BULB|ALLIUM SATIVUM|ALLIUM SATIVUM (GARLIC) BULB POWDER|ALLIUM SATIVUM BULB|ALLIUM SATIVUM BULB EXTRACT|ALLIUM SATIVUM BULB POWDER|ALLIUM SATIVUM EXTRACT|ALLIUM SATIVUM OPHIOSCORODON|ALLIUM SATIVUM POWDER|ALLIUM SATIVUM WHOLE|B1233|CULTIVATED GARLIC WHOLE|DASUAN|GARLIC|GARLIC BULB|GARLIC POWDER|GARLIC ROOT|GARLIC, RAW|GARLIC,RAW|PORRUM OPHIOSCORODON BULB|PORRUM SATIVUM BULB|SERPENT GARLIC|SPICES, GARLIC POWDER";"Unknown";"3.0";"";"1";"1";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4650416";"PLASMALYTE A";"PLASMA-LYTE A|PLASMALYTE A";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2109882";"TRISILICATE";"";"Small molecule";"4.0";"216.28";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"215.9214";"None";"None";"H4O8Si3";"O=[Si](O)O[Si](O)(O)O[Si](=O)O";"NPEYATQABYMBPM-UHFFFAOYSA-N"
"CHEMBL116438";"CURCUMIN";"C.I. 75300|C.I. NATURAL YELLOW 3|CI 75300|CI-75300|CURCUMIN|CURCUMIN E100|DIFERULOYLMETHANE|E 100|E-100|E100|HALDAR|INS NO. 100(I)|INS-100(I)|JIANGHUANGSU|KACHA HALDI|KURKUM|LIPOCURC|MERITA EARTH|NANOCURC|NSC-32982|NSC-687842|Natural Yellow 3|TURMERIC YELLOW";"Small molecule";"3.0";"368.39";"385";"1686";"3.85";"96.22";"6";"3";"0";"7";"N";"0.39";"8.79";"None";"3.76";"3.74";"2";"MOL";"0";"27";"6";"3";"0";"368.1260";"0.92";"NEUTRAL";"C21H20O6";"COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)c(OC)c2)ccc1O";"ZIUSSTSXXLLKKK-KOBPDPAPSA-N"
"CHEMBL1690";"HYDROXYCHLOROQUINE SULFATE";"ERCOQUIN|Ercoquin|HYDROXYCHLOROQUINE SULFATE|HYDROXYCHLOROQUINE SULPHATE|Hydroxychloroquine Sulfate|NSC-4375|OXICHLOROCHINE SULFATE|OXIKLORIN|Oxichlorochine|Plaquenil|QUENSYL|QUINORIC|Quensyl|TCMDC-123987";"Small molecule";"4.0";"433.96";"19";"72";"3.78";"48.39";"4";"2";"0";"9";"N";"0.73";"None";"9.76";"2.89";"0.33";"2";"MOL";"0";"23";"4";"2";"0";"335.1764";"-1.23";"BASE";"C18H28ClN3O5S";"CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=S(=O)(O)O";"JCBIVZZPXRZKTI-UHFFFAOYSA-N"
"CHEMBL437765";"RIFAMYCIN";"CB-01-11|M-14|RIFAMICINE SV|RIFAMYCIN|RIFOMYCIN|RIFOMYCIN SV|Rifamycin Sv";"Small molecule";"4.0";"697.78";"48";"139";"4.75";"201.31";"12";"6";"3";"2";"N";"0.14";"7.09";"None";"4.17";"3.68";"2";"MOL";"0";"50";"13";"6";"3";"697.3098";"2.39";"NEUTRAL";"C37H47NO12";"CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C";"HJYYPODYNSCCOU-ODRIEIDWSA-N"
"CHEMBL1201023";"ORPHENADRINE HYDROCHLORIDE";"BIORPHEN|DISIPAL|MEPHENAMIN|NSC-82357|ORPHENADRINE (CHLORIDE)|ORPHENADRINE HCL|ORPHENADRINE HYDROCHLORIDE|Orphenadrine (Chloride)";"Small molecule";"4.0";"305.85";"22";"40";"3.66";"12.47";"2";"0";"0";"6";"N";"0.79";"None";"8.87";"4.17";"2.69";"2";"MOL";"0";"20";"2";"0";"0";"269.1780";"-0.72";"BASE";"C18H24ClNO";"Cc1ccccc1C(OCCN(C)C)c1ccccc1.Cl";"UQZKYYIKWZOKKD-UHFFFAOYSA-N"
"CHEMBL96783";"XYLITOL";"C-XYLIDEX CR 16055|E-967|E967|EUTRIT|FLUORETTE|INS NO.967|INS-967|KANNIT|KLINIT|KYLIT|NSC-25283|XYLITAB 300|XYLITE|XYLITE (SUGAR)|XYLITOL|XYLITOL CM 90|XYLITOL, D-|XYLITON|XYLO-PENTANE-1,2,3,4,5-PENTOL|XYLO-PENTITOL";"Small molecule";"3.0";"152.15";"2";"3";"-2.95";"101.15";"5";"5";"0";"4";"N";"0.30";"12.76";"None";"-3.10";"-3.10";"0";"MOL";"0";"10";"5";"5";"0";"152.0685";"1.32";"NEUTRAL";"C5H12O5";"OC[C@@H](O)[C@H](O)[C@@H](O)CO";"HEBKCHPVOIAQTA-SCDXWVJYSA-N"
"CHEMBL144673";"HEXETIDINE";"HEXETIDINE|HEXOPYRIMIDINE|NSC-17764|ORALDENE|Sterisil";"Small molecule";"4.0";"339.61";"7";"20";"4.71";"32.50";"3";"1";"0";"12";"N";"0.56";"None";"9.08";"5.74";"4.06";"0";"MOL";"0";"24";"3";"2";"0";"339.3613";"0.35";"BASE";"C21H45N3";"CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1";"DTOUUUZOYKYHEP-UHFFFAOYSA-N"
"CHEMBL487182";"TETRAHYDROPALMATINE";"(-)-CORYDALIS B|(-)-ROTUNDINE|(-)-TETRAHYDROPALMATINE|CASEANINE|GINDARINE|HYNDARINE|L-Tetrahydropalmatine|LEVO-TETRAHYDROPALMATINE|ROTUNDINE|TETRAHYDROPALMATINE|TETRAHYDROPALMATINE L-FORM|TETRAHYDROPALMATINE, (-)-|TETRAHYDROPALMATINE, DL-|TETRAHYDROPALMATINE, L-";"Small molecule";"2.0";"355.43";"19";"36";"3.38";"40.16";"5";"0";"0";"4";"N";"0.84";"None";"5.34";"3.15";"3.14";"2";"MOL";"0";"26";"5";"0";"0";"355.1784";"0.87";"NEUTRAL";"C21H25NO4";"COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(OC)c3CN1CC2";"AEQDJSLRWYMAQI-KRWDZBQOSA-N"
"CHEMBL1200806";"NAPROXEN SODIUM";"ANAPROX|ANAPROX DS|Aleve|BAY-117031|BAY117031|BAYH6689|NAPRELAN|NAPROXEN SODIUM|NAPROXEN SODIUM ANHYDROUS|NAPROXEN SODIUM SALT|RS-3650|SYNFLEX";"Small molecule";"4.0";"252.25";"25";"39";"3.04";"46.53";"2";"1";"0";"3";"N";"0.88";"4.19";"None";"2.99";"-0.05";"2";"MOL";"0";"17";"3";"1";"0";"230.0943";"0.05";"ACID";"C14H13NaO3";"COc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1.[Na+]";"CDBRNDSHEYLDJV-FVGYRXGTSA-M"
"CHEMBL4288984";"WITHANOLIDE D";"NSC-179841|WITHANOLIDE D";"Small molecule";"2.0";"470.61";"5";"11";"3.50";"96.36";"6";"2";"0";"2";"N";"0.47";"13.29";"None";"3.78";"3.78";"0";"MOL";"0";"34";"6";"2";"0";"470.2668";"3.79";"NEUTRAL";"C28H38O6";"CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1";"SASUFNRGCZMRFD-JCUIILOWSA-N"
"CHEMBL1200469";"PROMAZINE HYDROCHLORIDE";"NSC-17468|PRAZINE|PROMAZINE HCL|PROMAZINE HYDROCHLORIDE|PROTACTYL|Promazine Granules|Promazine chloride|Sparine|Tranquazine|Verophene";"Small molecule";"4.0";"320.89";"32";"84";"4.24";"6.48";"3";"0";"0";"4";"N";"0.83";"None";"9.20";"3.93";"2.14";"2";"MOL";"0";"20";"2";"0";"0";"284.1347";"-1.13";"BASE";"C17H21ClN2S";"CN(C)CCCN1c2ccccc2Sc2ccccc21.Cl";"JIVSXRLRGOICGA-UHFFFAOYSA-N"
"CHEMBL160519";"PROCATEROL";"MEPTIN|PROCATEROL";"Small molecule";"3.0";"290.36";"13";"32";"2.04";"85.35";"4";"4";"0";"5";"N";"0.68";"8.52";"9.88";"0.88";"-0.08";"2";"MOL";"0";"21";"5";"4";"0";"290.1630";"0.50";"BASE";"C16H22N2O3";"CCC(NC(C)C)C(O)c1ccc(O)c2[nH]c(=O)ccc12";"FKNXQNWAXFXVNW-UHFFFAOYSA-N"
"CHEMBL271227";"ABIRATERONE ACETATE";"ABIRATERONE ACETATE|CB-7630|CB7630|NSC-748121|NSC-749227|YONSA|ZYTIGA";"Small molecule";"4.0";"391.56";"11";"39";"5.97";"39.19";"3";"0";"1";"2";"N";"0.46";"None";"4.81";"4.41";"4.41";"1";"MOL";"0";"29";"3";"0";"1";"391.2511";"1.71";"NEUTRAL";"C26H33NO2";"CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1";"UVIQSJCZCSLXRZ-UBUQANBQSA-N"
"CHEMBL1200681";"MONTELUKAST SODIUM";"MK-476|MONTELUKAST (AS SODIUM)|MONTELUKAST MONOSODIUM SALT|MONTELUKAST SODIUM|NSC-759107|Singulair";"Small molecule";"4.0";"608.18";"70";"224";"8.95";"70.42";"4";"2";"2";"12";"N";"0.17";"4.40";"3.12";"8.49";"5.80";"4";"MOL";"0";"41";"4";"2";"2";"585.2104";"-0.21";"ACID";"C35H35ClNNaO3S";"CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)[O-])CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.[Na+]";"LBFBRXGCXUHRJY-HKHDRNBDSA-M"
"CHEMBL1660";"RIFAPENTINE";"ANTIBIOTIC DL-473IT|DL-473|KTC-1|MDL 473|MDL-473|PRIFITIN|Priftin|R-77-3|R-773|RIFAPENTIN|RIFAPENTINE";"Small molecule";"4.0";"877.04";"119";"622";"5.65";"220.15";"15";"6";"4";"5";"N";"0.09";"7.00";"7.82";"3.70";"3.78";"2";"MOL";"0";"63";"16";"6";"4";"876.4521";"1.50";"NEUTRAL";"C47H64N4O12";"CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C";"WDZCUPBHRAEYDL-GZAUEHORSA-N"
"CHEMBL2179529";"AZD1446";"AZD 1446|AZD-1446|AZD1446|AZD1446 FREE BASE|AZD1446 HCL|TC-6683|TC6683|TC6683 HCL";"Small molecule";"2.0";"240.69";"16";"31";"1.22";"45.48";"3";"1";"0";"1";"Y";"0.80";"None";"11.17";"-0.16";"-3.29";"1";"MOL";"0";"16";"4";"1";"0";"240.0666";"-1.25";"BASE";"C11H13ClN2O2";"O=C(c1ccc(Cl)o1)N1CC2CNCC2C1";"GTUIQNHJSXQMKW-UHFFFAOYSA-N"
"CHEMBL119385";"NEFLAMAPIMOD";"745|NEFLAMAPIMOD|VD-31|VD-31,745|VD-31745|VRT-031745|VX-745";"Small molecule";"2.0";"436.27";"505";"1445";"5.49";"47.26";"5";"0";"1";"3";"N";"0.43";"None";"None";"4.89";"4.89";"4";"MOL";"0";"28";"4";"0";"1";"434.9811";"-1.54";"None";"C19H9Cl2F2N3OS";"O=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl";"VEPKQEUBKLEPRA-UHFFFAOYSA-N"
"CHEMBL1236802";"XENON";"XENON|Xenon";"Small molecule";"4.0";"131.29";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"131.9042";"None";"None";"Xe";"[Xe]";"FHNFHKCVQCLJFQ-UHFFFAOYSA-N"
"CHEMBL3989724";"FLURAZEPAM HYDROCHLORIDE";"Dalmane|FLURAZEPAM|FLURAZEPAM DIHYDROCHLORIDE|FLURAZEPAM HYDROCHLORIDE|FLURAZEPAM HYDROCHLORIDE CIV|NSC-78559|RO 5-6901|RO-5-6901";"Small molecule";"4.0";"460.81";"";"";"4.00";"35.91";"3";"0";"0";"6";"N";"0.75";"None";"8.71";"3.95";"2.62";"2";"MOL";"0";"27";"4";"0";"0";"387.1514";"-1.24";"BASE";"C21H25Cl3FN3O";"CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21.Cl.Cl";"ZIIJJOPLRSCQNX-UHFFFAOYSA-N"
"CHEMBL603";"ZAFIRLUKAST";"Accolate|ICI 204,219|ICI-204,219|ICI-204219|ZAFIRLUKAST";"Small molecule";"4.0";"575.69";"201";"647";"5.70";"115.73";"7";"2";"2";"8";"N";"0.28";"4.29";"None";"6.40";"5.46";"4";"MOL";"0";"41";"9";"2";"2";"575.2090";"-0.95";"ACID";"C31H33N3O6S";"COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12";"YEEZWCHGZNKEEK-UHFFFAOYSA-N"
"CHEMBL1879463";"DACTOLISIB";"BEZ-235|BEZ235|DACTOLISIB|Dactolisib|NSC-751249|NVP-BEZ-235|NVP-BEZ235|NVP-BEZ235-NX|RTB-101|RTB101";"Small molecule";"3.0";"469.55";"917";"1317";"5.89";"76.50";"6";"0";"1";"3";"N";"0.32";"None";"4.07";"5.65";"5.65";"6";"MOL";"0";"36";"6";"0";"1";"469.1903";"-0.90";"NEUTRAL";"C30H23N5O";"Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21";"JOGKUKXHTYWRGZ-UHFFFAOYSA-N"
"CHEMBL1489";"AZACITIDINE";"5-AZACITIDINE|AZACITIDINE|LADAKAMYCIN|NSC-102816|ONUREG|U-18,496|U-18496|Vidaza";"Small molecule";"4.0";"244.21";"181";"650";"-3.17";"143.72";"9";"4";"0";"2";"N";"0.43";"12.55";"None";"-3.07";"-3.07";"1";"MOL";"0";"17";"9";"5";"0";"244.0808";"1.32";"NEUTRAL";"C8H12N4O5";"Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1";"NMUSYJAQQFHJEW-KVTDHHQDSA-N"
"CHEMBL3039598";"FOSINOPRIL";"C09AA09|FOSENOPRIL|FOSINOPRIL|Monopril|SQ-28555";"Small molecule";"4.0";"563.67";"9";"68";"6.12";"110.21";"6";"1";"2";"14";"N";"0.13";"3.87";"None";"5.62";"2.40";"1";"MOL";"0";"39";"8";"1";"2";"563.3012";"0.13";"ACID";"C30H46NO7P";"CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O)C(C)C";"BIDNLKIUORFRQP-XYGFDPSESA-N"
"CHEMBL3301614";"TOREFORANT TARTRATE";"JNJ-38518168|JNJ-38518168 HEMITARTRATE|TOREFORANT TARTRATE";"Small molecule";"2.0";"935.19";"";"";"4.48";"69.73";"5";"2";"0";"6";"N";"0.61";"11.90";"9.41";"3.97";"1.96";"3";"MOL";"0";"29";"6";"2";"0";"392.2688";"-1.08";"BASE";"C50H70N12O6";"Cc1cc(C)c2nc(-c3cnc(NCCCC4CCN(C)CC4)nc3C)[nH]c2c1.Cc1cc(C)c2nc(-c3cnc(NCCCC4CCN(C)CC4)nc3C)[nH]c2c1.O=C(O)C(O)C(O)C(=O)O";"FWIDBLDKHORZBP-UHFFFAOYSA-N"
"CHEMBL1697845";"NORETHANDROLONE";"NILEVAR|NORETHANDROLONE|NSC-70581|PRONABOL|SOLEVAR";"Small molecule";"3.0";"302.46";"3";"20";"4.27";"37.30";"2";"1";"0";"1";"N";"0.79";"None";"None";"3.87";"3.87";"0";"MOL";"0";"22";"2";"1";"0";"302.2246";"2.25";"NEUTRAL";"C20H30O2";"CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C";"ZDHCJEIGTNNEMY-XGXHKTLJSA-N"
"CHEMBL631";"PROPAFENONE";"GNF-Pf-4594|PROPAFENON HEXAL|PROPAFENONE|Propafenone|Rythmol";"Small molecule";"4.0";"341.45";"171";"668";"3.24";"58.56";"4";"2";"0";"11";"N";"0.49";"None";"9.63";"3.54";"1.34";"2";"MOL";"0";"25";"4";"2";"0";"341.1991";"-0.36";"BASE";"C21H27NO3";"CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1";"JWHAUXFOSRPERK-UHFFFAOYSA-N"
"CHEMBL495498";"MB-05032";"MB-05032|MB05032";"Small molecule";"2.0";"302.29";"8";"29";"1.99";"109.58";"5";"3";"0";"4";"N";"0.75";"1.63";"3.92";"-0.52";"-1.27";"2";"MOL";"0";"19";"6";"4";"0";"302.0490";"-0.50";"ACID";"C11H15N2O4PS";"CC(C)Cc1sc(N)nc1-c1ccc(P(=O)(O)O)o1";"XJMYIJPPDSZOPN-UHFFFAOYSA-N"
"CHEMBL75753";"XAMOTEROL";"ICI-118,587|ICI-118587|XAMOTEROL";"Small molecule";"4.0";"339.39";"19";"52";"-0.24";"103.29";"6";"4";"0";"8";"N";"0.49";"9.95";"8.76";"-0.82";"-1.97";"1";"MOL";"0";"24";"8";"4";"0";"339.1794";"-1.10";"BASE";"C16H25N3O5";"O=C(NCCNCC(O)COc1ccc(O)cc1)N1CCOCC1";"DXPOSRCHIDYWHW-UHFFFAOYSA-N"
"CHEMBL2359670";"THIETHYLPERAZINE MALATE";"THIETHYLPERAZINE DIMALATE|THIETHYLPERAZINE MALATE|THIETYLPERAZINE MALATE|Torecan";"Small molecule";"4.0";"667.80";"2";"4";"5.04";"9.72";"5";"0";"1";"6";"N";"0.63";"None";"8.00";"4.66";"3.97";"2";"MOL";"0";"27";"3";"0";"1";"399.1803";"-1.61";"NEUTRAL";"C30H41N3O10S2";"CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2.O=C(O)CC(O)C(=O)O.O=C(O)CC(O)C(=O)O";"GTHHLZDYRHLACN-UHFFFAOYSA-N"
"CHEMBL48582";"SAFINAMIDE MESYLATE";"EMD 1195686|NW 1015|NW-1015|PNU 151774E|PNU-151774E|SAFINAMIDE MESILATE|SAFINAMIDE MESYLATE|SAFINAMIDE METHANESULFONATE|SAFINAMIDE METHANSULFONATE|XADAGO";"Small molecule";"4.0";"398.46";"8";"17";"2.37";"64.35";"3";"2";"0";"7";"N";"0.83";"None";"7.93";"2.48";"1.84";"2";"MOL";"0";"22";"4";"3";"0";"302.1431";"-1.35";"NEUTRAL";"C18H23FN2O5S";"CS(=O)(=O)O.C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O";"YKOCHIUQOBQIAC-YDALLXLXSA-N"
"CHEMBL1200734";"FOSAMPRENAVIR CALCIUM";"FOSAMPRENAVIR CALCIUM|FOSAMPRENAVIR CALCIUM SALT|GW 433908G|GW-433908G|Lexiva|TELZIR";"Small molecule";"4.0";"623.68";"1";"6";"2.52";"177.72";"8";"4";"1";"13";"N";"0.20";"1.22";"2.45";"1.92";"-1.20";"2";"MOL";"0";"39";"12";"5";"2";"585.1910";"-0.25";"ACID";"C25H34CaN3O9PS";"CC(C)CN(C[C@@H](OP(=O)([O-])[O-])[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1.[Ca+2]";"PMDQGYMGQKTCSX-HQROKSDRSA-L"
"CHEMBL1200351";"SULFADIAZINE SODIUM";"NSC-117870|SODIUM SULFADIAZINE|SULFADIAZINE SODIUM";"Small molecule";"4.0";"272.26";"";"";"0.86";"97.97";"5";"2";"0";"3";"N";"0.79";"6.99";"2.01";"0.39";"-0.05";"2";"MOL";"0";"17";"6";"3";"0";"250.0524";"-1.65";"NEUTRAL";"C10H9N4NaO2S";"Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1.[Na+]";"JLDCNMJPBBKAHH-UHFFFAOYSA-N"
"CHEMBL566534";"ARTEMETHER";".BETA.-ARTEMETHER|ARTEMETHER|ARTEMETHERUM|ARTESAPH|Artemetheri|DIHYDROARTEMISININ IMPURITY G|FALCIDOL|GVITHER|LARITHER|MALARTEM|NSC-665970|NSC-759820|PALUTHER|SM 224";"Small molecule";"4.0";"298.38";"158";"927";"2.84";"46.15";"5";"0";"0";"1";"N";"0.70";"None";"None";"3.48";"3.48";"0";"MOL";"0";"21";"5";"0";"0";"298.1780";"3.83";"NEUTRAL";"C16H26O5";"CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3";"SXYIRMFQILZOAM-HVNFFKDJSA-N"
"CHEMBL414804";"OXALIPLATIN";"Eloxatin|JM-83|L-OHP|MBP-426 (LIPOSOMAL OXALIPLATIN)|NSC-266046|OXALIPLATIN|RP-54780|SR-96669|XALIPLATIN";"Small molecule";"4.0";"395.27";"114";"714";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"395.0445";"None";"None";"C8H12N2O4Pt";"";""
"CHEMBL3545351";"AV-101";"4-CHLOROKYNURENINE|4-CL-KYN|AV-101|J578.071C|L-4-CHLOROKYNURENINE|L-4-CL-KYN";"Small molecule";"2.0";"242.66";"";"";"0.91";"106.41";"4";"3";"0";"4";"N";"0.54";"0.92";"8.96";"-1.30";"-1.31";"1";"MOL";"0";"16";"5";"5";"0";"242.0458";"0.17";"ZWITTERION";"C10H11ClN2O3";"Nc1cc(Cl)ccc1C(=O)CC(N)C(=O)O";"HQLHZNDJQSRKDT-UHFFFAOYSA-N"
"CHEMBL460291";"LACIDIPINE";"3,3'-IMINOBISPROPYLAMINE|3,3'-IMINODIPROPYLAMINE|4-AZAHEPTAMETHYLENEDIAMINE|CALDINE|DIPROPYLAMINE, 3,3'-DIAMINO-|DIPROPYLENETRIAMINE|GR 43659X|GR-43659X|LACIDIPINE|MOLAP|MOTENS|NSC-7773";"Small molecule";"4.0";"455.55";"143";"884";"4.40";"90.93";"7";"1";"0";"7";"N";"0.37";"None";"None";"4.19";"4.19";"1";"MOL";"0";"33";"7";"1";"0";"455.2308";"-0.23";"NEUTRAL";"C26H33NO6";"CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C";"GKQPCPXONLDCMU-CCEZHUSRSA-N"
"CHEMBL1292";"CLOFAZIMINE";"CHLOFAZIMINE|CLOFAZIMINE|CLOFAZIMINUM|COLFAZIMINE|G 30320|G-30320|Lamprene|NSC-141046";"Small molecule";"4.0";"473.41";"79";"346";"7.49";"42.21";"4";"1";"1";"4";"N";"0.27";"None";"6.63";"7.30";"7.24";"3";"MOL";"0";"33";"4";"1";"1";"472.1222";"-0.87";"NEUTRAL";"C27H22Cl2N4";"CC(C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1";"WDQPAMHFFCXSNU-BGABXYSRSA-N"
"CHEMBL1357";"SODIUM LACTATE";"COMPOUND SOLUTION OF SODIUM LACTATE|E-325|E325|INS NO.325|INS-325|NATRUM LACTICUM|NSC-31718|SOD LACT CO|SODIUM (LACTATE) ANHYDROUS|SODIUM DL-LACTATE|SODIUM LACTATE|SODIUM LACTATE SOLUTION|Sodium Lactate";"Small molecule";"4.0";"112.06";"11";"14";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"112.0136";"None";"None";"C3H5NaO3";"CC(O)C(=O)[O-].[Na+]";"NGSFWBMYFKHRBD-UHFFFAOYSA-M"
"CHEMBL88";"CYCLOPHOSPHAMIDE";"CYCLOPHOSPHAMIDE|Cyclophosphamide|Cytoxan|Neosar";"Small molecule";"4.0";"261.09";"246";"3587";"1.88";"41.57";"2";"1";"0";"5";"N";"0.61";"13.48";"0.02";"0.10";"0.10";"0";"MOL";"0";"14";"4";"1";"0";"260.0248";"-0.08";"NEUTRAL";"C7H15Cl2N2O2P";"O=P1(N(CCCl)CCCl)NCCCO1";"CMSMOCZEIVJLDB-UHFFFAOYSA-N"
"CHEMBL443684";"NAVITOCLAX";"A-855071.0|ABT-263|NAVITOCLAX";"Small molecule";"3.0";"974.63";"599";"717";"8.83";"128.36";"11";"2";"3";"16";"N";"0.10";"4.23";"8.29";"8.06";"8.10";"4";"MOL";"0";"65";"11";"2";"3";"973.2955";"-1.00";"ACID";"C47H55ClF3N5O6S3";"CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1";"JLYAXFNOILIKPP-KXQOOQHDSA-N"
"CHEMBL4297632";"OXYCODEGOL";"LOXICODEGOL|NKTR-181|OXICODEGOL|OXYCODEGOL";"Small molecule";"3.0";"595.73";"";"";"1.59";"106.54";"11";"1";"2";"20";"N";"0.22";"13.58";"8.92";"0.98";"-0.54";"1";"MOL";"0";"42";"11";"1";"2";"595.3356";"0.93";"BASE";"C31H49NO10";"COCCOCCOCCOCCOCCOCCO[C@H]1CCC2(O)[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5";"RQHILGKAOIGUHU-BUCMUWKRSA-N"
"CHEMBL219410";"ZOTAROLIMUS";"ABT-578|MDT-4107|ZOTAROLIMUS";"Small molecule";"3.0";"966.23";"7";"22";"6.05";"218.80";"16";"2";"3";"7";"N";"0.18";"9.96";"None";"7.32";"7.32";"1";"MOL";"0";"69";"17";"2";"3";"965.5725";"1.44";"NEUTRAL";"C52H79N5O12";"CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@H](n3cnnn3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C";"CGTADGCBEXYWNE-JUKNQOCSSA-N"
"CHEMBL2106638";"LOFEPRAMINE HYDROCHLORIDE";"AMPLIT|FEPRAPAX|GAMANIL|LOFEPRAMINE HCL|LOFEPRAMINE HYDROCHLORIDE|LOMONT|WHR-2908A";"Small molecule";"4.0";"455.43";"2";"11";"5.78";"23.55";"3";"0";"1";"7";"N";"0.45";"None";"6.53";"6.11";"6.06";"3";"MOL";"0";"30";"3";"0";"1";"418.1812";"-1.09";"NEUTRAL";"C26H28Cl2N2O";"CN(CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1.Cl";"ZWZIQPOLMDPIQM-UHFFFAOYSA-N"
"CHEMBL1201250";"BENZQUINAMIDE";"BENZCHINAMIDE|BENZQUINAMIDE|Emete-con|NSC-108159|NSC-169193|NSC-64375|P-2647|PROMECON|Quantril";"Small molecule";"4.0";"404.51";"3";"11";"2.42";"68.31";"6";"0";"0";"6";"N";"0.68";"None";"7.90";"1.42";"0.80";"1";"MOL";"0";"29";"7";"0";"0";"404.2311";"0.57";"NEUTRAL";"C22H32N2O5";"CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O";"JSZILQVIPPROJI-UHFFFAOYSA-N"
"CHEMBL478";"CHLOROPHENYLPIPERAZINE";"1-M-Chlorophenyl Piperazine Metabolite|CHLOROPHENYLPIPERAZINE|mCPP";"Small molecule";"2.0";"196.68";"50";"175";"1.75";"15.27";"2";"1";"0";"1";"Y";"0.74";"None";"8.87";"2.15";"0.67";"1";"MOL";"0";"13";"2";"1";"0";"196.0767";"-1.66";"BASE";"C10H13ClN2";"Clc1cccc(N2CCNCC2)c1";"VHFVKMTVMIZMIK-UHFFFAOYSA-N"
"CHEMBL446143";"ORNITHINE";"NSC-758894|ORNITHINE|ORNITHINE, (L)-ISOMER";"Small molecule";"3.0";"132.16";"5";"7";"-0.86";"89.34";"3";"3";"0";"4";"N";"0.46";"2.67";"10.29";"-3.66";"-5.42";"0";"MOL";"0";"9";"4";"5";"0";"132.0899";"1.59";"ZWITTERION";"C5H12N2O2";"NCCC[C@H](N)C(=O)O";"AHLPHDHHMVZTML-BYPYZUCNSA-N"
"CHEMBL81";"RALOXIFENE";"EVIDEN|Evista|J22.982B|KEOXIFENE|LY-139481|NSC-747974|RALOXIFENE|RALOXIPHENE|RAXETO|Raloxifene";"Small molecule";"4.0";"473.59";"211";"1769";"6.08";"70.00";"6";"2";"1";"7";"N";"0.32";"8.89";"7.95";"5.69";"5.34";"4";"MOL";"0";"34";"5";"2";"1";"473.1661";"-0.54";"NEUTRAL";"C28H27NO4S";"O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12";"GZUITABIAKMVPG-UHFFFAOYSA-N"
"CHEMBL1201006";"PYRILAMINE MALEATE";"ANTAMINE|ANTHISAN|DORANTAMIN|ENRUMAY|HISTALON|HISTAN|HISTAPYRAN|HISTATEX|MEPYRAMINE MALEATE|NEO-ANTERGAN|NSC-3604|PARAMINYL|PARMAL|PYRAMAL|PYRILAMINE MALEATE|STAMINE|STANGEN|THYLOGEN";"Small molecule";"4.0";"401.46";"24";"49";"2.66";"28.60";"4";"0";"0";"7";"N";"0.78";"None";"8.76";"3.04";"1.66";"2";"MOL";"0";"21";"4";"0";"0";"285.1841";"-1.16";"BASE";"C21H27N3O5";"COc1ccc(CN(CCN(C)C)c2ccccn2)cc1.O=C(O)/C=C\C(=O)O";"JXYWFNAQESKDNC-BTJKTKAUSA-N"
"CHEMBL3707346";"FLUOROMETHYLCHOLINE";"";"Small molecule";"3.0";"136.19";"";"";"0.64";"9.23";"1";"0";"0";"4";"N";"0.41";"None";"None";"-3.84";"-3.84";"0";"MOL";"0";"9";"2";"0";"0";"136.1132";"0.49";"NEUTRAL";"C6H15FNO+";"C[N+](C)(C)CCOCF";"TYUACEBEGBGGMO-UHFFFAOYSA-N"
"CHEMBL878";"METOLAZONE";"Diulo|METAZOLINE|METENIX|METOLAZONE|METOZALONE|Mykrox|NORMELAN|NSC-759581|OLDREN|SR 720-22|SR-720-22|XURET|Zaroxolyn";"Small molecule";"4.0";"365.84";"145";"444";"2.71";"92.50";"4";"2";"0";"2";"N";"0.86";"9.54";"None";"2.94";"2.94";"2";"MOL";"0";"24";"6";"3";"0";"365.0601";"-1.18";"NEUTRAL";"C16H16ClN3O3S";"Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C";"AQCHWTWZEMGIFD-UHFFFAOYSA-N"
"CHEMBL404849";"SULOCTIDIL";"BEMPERIL|CEREBRO|CIRCLETON|CP-556S|DULASI|DULOCTIL|EUVASAL|FLUVERSIN|FLUVISCO|HEMOANTIN|IANGENE|LOCTIDON|LOCTON|MJF 12637|MJF-12637|OCTAMET|POLIVASAL|SUDIL|SULOCTIDIL|SULOCTON|SULODENE";"Small molecule";"4.0";"337.57";"23";"66";"5.56";"32.26";"3";"2";"1";"12";"N";"0.39";"13.87";"9.76";"5.61";"3.31";"1";"MOL";"0";"23";"2";"2";"1";"337.2439";"-0.45";"BASE";"C20H35NOS";"CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1";"BFCDFTHTSVTWOG-UHFFFAOYSA-N"
"CHEMBL506110";"SULTAMICILLIN";"BACIMEX|CP-49,952|CP-49952|SULTAMICILLIN|SULTAMICILLIN TOSILATE|SULTAMICILLIN TOSYLATE|UNACID|UNASYN|VD-1827";"Small molecule";"4.0";"594.67";"5";"30";"-0.59";"182.48";"11";"2";"2";"7";"N";"0.23";"11.71";"7.23";"-0.40";"-0.63";"1";"MOL";"0";"40";"13";"3";"2";"594.1454";"0.56";"NEUTRAL";"C25H30N4O9S2";"CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C";"OPYGFNJSCUDTBT-PMLPCWDUSA-N"
"CHEMBL465026";"NEFOPAM";"NEFOPAM";"Small molecule";"4.0";"253.35";"16";"47";"3.24";"12.47";"2";"0";"0";"1";"N";"0.77";"None";"7.92";"3.40";"2.77";"2";"MOL";"0";"19";"2";"0";"0";"253.1467";"-0.17";"NEUTRAL";"C17H19NO";"CN1CCOC(c2ccccc2)c2ccccc2C1";"RGPDEAGGEXEMMM-UHFFFAOYSA-N"
"CHEMBL1702";"ATOMOXETINE HYDROCHLORIDE";"ATOMOXETINE (AS HYDROCHLORIDE)|ATOMOXETINE HCL|ATOMOXETINE HYDROCHLORIDE|LY-139603|NSC-759104|Strattera|TOMOXETINE|TOMOXETINE HYDROCHLORIDE";"Small molecule";"4.0";"291.82";"23";"46";"3.72";"21.26";"2";"1";"0";"6";"N";"0.85";"None";"9.80";"3.81";"1.46";"2";"MOL";"0";"19";"2";"1";"0";"255.1623";"-0.06";"BASE";"C17H22ClNO";"CNCC[C@@H](Oc1ccccc1C)c1ccccc1.Cl";"LUCXVPAZUDVVBT-UNTBIKODSA-N"
"CHEMBL5095420";"TRIENTINE TETRAHYDROCHLORIDE";"CUVRIOR|NSC-158271|TETA 4HCl|TRIENTINE TETRAHYDROCHLORIDE";"Unknown";"4.0";"292.08";"";"";"-1.92";"76.10";"4";"4";"0";"7";"N";"0.32";"None";"9.77";"-2.15";"-6.30";"0";"MOL";"-1";"10";"4";"6";"1";"146.1531";"-0.09";"BASE";"C6H22Cl4N4";"Cl.Cl.Cl.Cl.NCCNCCNCCN";"OKHMDSCYUWAQPT-UHFFFAOYSA-N"
"CHEMBL2108110";"THROMBIN";"COAGULATION FACTOR IIA|HUMAN THROMBIN|THROMBIN|THROMBIN (HUMAN)|THROMBIN BOVINE|THROMBIN HUMAN|THROMBIN HUMAN PLASMA-DERIVED|THROMBIN TOPICAL HUMAN|THROMBIN, TOPICAL (HUMAN)|Thrombostat";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4594555";"DEXTRAN SULFATE SODIUM (5000 MW)";"DEXTRAN SULFATE SODIUM (5000 MW)|DEXTRAN SULFATE SODIUM (MW 5000)|IBSOLVMIR";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4650479";"IPL-344";"IPL-344|IPL344";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4650274";"DASIGLUCAGON HYDROCHLORIDE";"DASIGLUCAGON HYDROCHLORIDE|ZEGALOGUE|ZEGALOGUE (AUTOINJECTOR)";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297208";"TRIPLATIN TETRANITRATE";"BBR 3464|BBR-3464|BBR3464|TRIPLATIN TETRANITRATE";"Small molecule";"2.0";"1238.76";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"1237.2053";"None";"None";"C12H50Cl2N14O12Pt3";"";""
"CHEMBL2103800";"COLESTILAN CHLORIDE";"BINDREN|CHOLEBINE|COLESTILAN|COLESTILAN CHLORIDE|COLESTIMIDE|Cholebine (Japan)|MCI-196";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095245";"NESUPARIB";"JPI 547|JPI-547|JPI547|NESUPARIB";"Small molecule";"2.0";"400.49";"";"";"2.48";"88.05";"6";"2";"0";"3";"N";"0.70";"13.16";"7.27";"1.92";"1.68";"3";"MOL";"0";"30";"7";"2";"0";"400.2012";"-1.69";"NEUTRAL";"C23H24N6O";"N#Cc1ccc(N2CCN(Cc3ccc4c5c(c(=O)[nH]c4c3)CCCN5)CC2)nc1";"GRPXLKXGJAGYSD-UHFFFAOYSA-N"
"CHEMBL2107875";"PATIROMER";"PATIROMER";"Small molecule";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108161";"TUBERCULIN";"Aplisol|Aplitest|TUBERCULIN|TUBERCULIN PPD|TUBERCULIN, OLD|TUBERCULIN, PURIFIED PROTEIN DERIVATIVE OF|TUBERCULINUM|Tine Test|Tine Test PPD";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4594493";"SARS-COV";"SARS-COV";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297789";"MT-3724";"MT-3724";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297882";"FIMAPORFIN";"AMPHINEX|FIMAPORFIN";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545162";"PBF-680";"PBF-680";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4298135";"NASTORAZEPIDE CALCIUM";"NASTORAZEPIDE CALCIUM|NASTORAZEPIDE HEMICALCIUM|R-(-)-Z-360|Z-360";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545401";"X-82";"X-82";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3833317";"FERRIC PYROPHOSPHATE CITRATE";"FERRIC PYROPHOSPHATE CITRATE|H-61|H61|SFP|TRIFERIC AVNU|Triferic";"Small molecule";"4.0";"1321.57";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"1321.5565";"None";"None";"C18H24Fe4O42P6";"";""
"CHEMBL5095049";"PACRITINIB CITRATE";"PACRITINIB CITRATE|VONJO";"Small molecule";"4.0";"664.71";"";"";"4.47";"67.68";"7";"1";"0";"4";"N";"0.67";"None";"8.68";"3.26";"1.96";"2";"MOL";"0";"35";"7";"1";"0";"472.2474";"0.11";"BASE";"C34H40N4O10";"C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1.O=C(O)CC(O)(CC(=O)O)C(=O)O";"BAHHBHSHSRTKNK-BJILWQEISA-N"
"CHEMBL3545227";"NGD-8243";"MK-2295|MK-2295-005|NGD-8243";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4594461";"AUTOLOGOUS CORD BLOOD";"AUTOLOGOUS CORD BLOOD|AUTOLOGOUS HUMAN UMBILICAL CORD BLOOD|AUTOLOGOUS UMBILICAL CORD BLOOD";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3989769";"NEOMYCIN SULFATE";"BIOMYDRIN|BIOSOL|BYKOMYCIN|Biosol|CICATRENE|CICATRIN|ENDOMIXIN|FRADIOMYCIN SULFATE|FRAMYCETIN SULFATE|FRAMYCETIN SULPHATE|FRAQUINOL|Fradiomycin Sulfate|GPPE NSL GEL|GRANEODIN|MYACINE|MYCIGUENT|Mycifradin|NASEPTIN|NEO-FRADIN|NEO-RX|NEOBACRIN|NEOBIOTIC|NEOBRETTIN|NEOMIX|NEOMYCIN B SULFATE|NEOMYCIN B SULPHATE|NEOMYCIN B, SULFATE (SALT)|NEOMYCIN B, SULPHATE (SALT)|NEOMYCIN SULFATE|NEOSPORIN|NEOSULF|NIVEMYCIN|NSC-757240|SOFRAMYCIN|TRIBIOTIC|TUTTOMYCIN|VIBROCIL";"Small molecule";"4.0";"";"7";"15";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095214";"FOSCLEVUDINE ALAFENAMIDE";"AT-2173|ATI-2173|FOSCLEVUDINE ALAFENAMIDE";"Small molecule";"2.0";"529.46";"";"";"1.57";"158.18";"10";"3";"1";"10";"N";"0.30";"9.87";"None";"1.40";"1.40";"2";"MOL";"0";"36";"12";"3";"2";"529.1625";"0.18";"NEUTRAL";"C22H29FN3O9P";"Cc1cn([C@H]2O[C@@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@H](O)[C@H]2F)c(=O)[nH]c1=O";"FTMNZJASLMPPNW-MHFVGYLCSA-N"
"CHEMBL4298122";"CHLOROTOXIN";"CHLOROTOXIN|TM 601|TM-601|TM601";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108976";"ANISE OIL";"AE-ANISE SEED|ANISE|ANISE BURNET SAXIFRAGE SEED|ANISE BURNET SAXIFRAGE WHOLE|ANISE FRUIT|ANISE OIL|ANISE SEED|ANISE SEED POWDER|ANISEED|ANISI AETHEROLEUM|ANISI FRUCTUS|ANISUM|ANISUM CRUSHED FRUIT|ANISUM VULGARE SEED|B1296|FEMA NO. 2093|FEMA NO. 2094|PIMPINELLA ANISUM|PIMPINELLA ANISUM FRUIT|PIMPINELLA ANISUM L. SEED|PIMPINELLA ANISUM SEED|PIMPINELLA ANISUM SEED POWDER|PIMPINELLA ANISUM WHOLE|Q32I0529TM|SPICES, ANISE SEED";"Small molecule";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201520";"UROFOLLITROPIN";"Bravelle|FERTINORM|FOLLITROPIN HUMAN|FOSTIMON|Fertinex|GONADOTRAPHON FSH|METRODIN HIGH PURITY|Metrodin|ORGAFOL|UROFOLLITROPHIN|UROFOLLITROPIN|Urofollitrophin";"Unknown";"4.0";"";"1";"14";"";"";"";"";"";"";"";"";"";"";"";"";"";"SEQ";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095241";"TUNLAMETINIB";"HL 085|HL-085|HL085|TUNLAMETINIB";"Small molecule";"2.0";"491.26";"";"";"3.58";"83.48";"6";"3";"0";"6";"N";"0.28";"10.13";"1.86";"4.60";"4.60";"3";"MOL";"0";"26";"6";"3";"0";"490.9612";"-1.46";"NEUTRAL";"C16H12F2IN3O3S";"O=C(NOCCO)c1cc2scnc2c(F)c1Nc1ccc(I)cc1F";"UFZJUVFSSINETF-UHFFFAOYSA-N"
"CHEMBL2108175";"ANTIHEMOPHILIC FACTOR";"ANTIHEMOPHILIC FACTOR|ANTIHEMOPHILIC FACTOR (HUMAN)|ANTIHEMOPHILIC FACTOR HUMAN|ANTIHEMOPHILIC FACTOR VIII HUMAN|ANTIHEMOPHILIC FACTOR, HUMAN|ANTIHEMOPHILIC FACTOR,HUMAN|ANTIHEMOPHILIC HUMAN PLASMA|Alphanate|Bioclate|FACTOR VIII (HUMAN)|FACTOR VIII, HUMAN|FACTORATE|HUMAN COAGULATION FACTOR VIII|Haemate-P|Helixate|Hemofil M|Humafac|Humate-P|KOGENATE|Koate-HP|Monoelate-P|Profilate HP|Profilate Heat-Treated|Profilate OSD|Profilate SD";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4298049";"MS-1819";"ADRULIPASE ALFA|LIPASE 2 (YARROWIA LIPOLYTICA)|MS-1819|MS1819|MS1819-SD";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108775";"PODOPHYLLUM RESIN";"PODOPH|PODOPH CO|PODOPHYLLIN|PODOPHYLLUM RESIN";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545153";"DE-104";"DE-104";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095189";"NYX-2925";"NYX-2925";"Small molecule";"2.0";"297.36";"";"";"-0.92";"103.94";"4";"2";"0";"4";"N";"0.65";"None";"None";"-1.09";"-1.09";"0";"MOL";"0";"21";"7";"3";"0";"297.1689";"0.03";"NEUTRAL";"C14H23N3O4";"CC(C)C(=O)N1CCC[C@]12CN([C@H](C(N)=O)[C@@H](C)O)C2=O";"NFXPEHLDVKVVKA-ISTVAULSSA-N"
"CHEMBL5095193";"PIREPEMAT";"IRL-752|IRL752|PIREPEMAT";"Small molecule";"2.0";"213.23";"";"";"1.80";"21.26";"2";"1";"0";"2";"Y";"0.81";"None";"9.81";"1.64";"-0.71";"1";"MOL";"0";"15";"2";"1";"0";"213.0965";"0.13";"BASE";"C11H13F2NO";"CO[C@]1(c2cccc(F)c2F)CCNC1";"LJNFYMMXCXGFCP-LLVKDONJSA-N"
"CHEMBL2108559";"SENNOSIDES";"CALCIUM SENNOSIDE|CALCIUM SENNOSIDES|COLONORM|Gentle Nature|Glysennid|NYTILAX|PURSENNID|PURSENNIDE|SENNOSIDE|SENNOSIDE CA|SENNOSIDES|SENNOSIDES (AS CALCIUM)";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2109000";"CARBOXYMETHYLCELLULOSE CALCIUM";"CALCIUM CARBOXY METHYL CELLULOSE|CALCIUM CARBOXYMETHYL CELLULOSE|CARBOSE|CARBOXYMETHYL CELLULOSE|CARBOXYMETHYLATED CELLULOSE PULP|CARBOXYMETHYLCELLULOSE|CARBOXYMETHYLCELLULOSE CALCIUM|CARMELLOSE|CARMELLOSE CALCIUM|CELLULOSE CARBOXYMETHYL ETHER|CELLULOSE, CARBOXYMETHYL ETHER|GLYCOCEL TA|INTRASITE GEL|THYLOSE";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4802192";"ZAPNOMETINIB";"ATR 002|ATR-002|ATR002|PD-0184264|ZAPNOMETINIB";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2109217";"PERFLUTREN PROTEIN-TYPE A MICROSPHERES";"PERFLUTREN PROTEIN-TYPE A MICROSPHERES";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545109";"ARRY-502";"ARRY-502|ARRY502";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4298056";"IMMUNOCYTOKINE NHS-IL12";"IMMUNOCYTOKINE NHS-IL12|M-9241|M9241|NHS IL12|NHS-IL12";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297928";"NOMACOPAN";"COVERSIN|NOMACOPAN|REV-576|REV-675|REV675|rEV576";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"SEQ";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4650436";"AGN-211745";"AGN 211745|AGN-211745|AGN-745|SIRNA-027";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4298110";"FERRIC MALTOL";"Accrufer|FERRIC MALTOL|Feraccru|IRON MALTOL|ST-10|ST10|ST10-021";"Small molecule";"4.0";"431.15";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"431.0065";"None";"None";"C18H15FeO9";"";""
"CHEMBL3545346";"AZD2516";"AZD2516";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4594470";"CVX-060";"CVX-060|CVX060|PF-04856884|PF04856884";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297557";"MICROCRYSTALLINE CELLULOSE";"CELLULOSE|CELLULOSE MICROCRYSTALLINE|MICROCRYSTALLINE CELLULOSE";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095174";"CEDIROGANT";"ABBV-157|ABV-157|CEDIROGANT";"Small molecule";"2.0";"547.79";"";"";"7.00";"62.54";"3";"1";"2";"5";"N";"0.37";"3.82";"None";"6.27";"3.01";"3";"MOL";"0";"35";"5";"1";"2";"546.0492";"-1.13";"ACID";"C24H20Cl3F3N2O3";"O=C(O)CC1CCN(C(=O)c2ccc(Cl)c(Cn3ccc4cc(C(F)(F)F)cc(Cl)c43)c2Cl)CC1";"MNEOHCYSHVKLIC-UHFFFAOYSA-N"
"CHEMBL2108963";"HEMOGLOBIN RAFFIMER";"HEMOGLOBIN RAFFIMER|Hemolink";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3707305";"FERROUS ASCORBATE";"ASCOFER|COMPLEFER|FERROUS ASCORBATE|IRON(II) ASCORBATE|J290.062I|L-ASCORBIC ACID, IRON COMPLEX|NEDIFER";"Small molecule";"3.0";"406.08";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"405.9835";"None";"None";"C12H14FeO12";"";""
"CHEMBL3545054";"INCB-40093";"INCB-040093|INCB-40093";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545216";"FX-005";"FX-005";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4650481";"JMT-101";"BECOTATUG|JMT 101|JMT-101|JMT101";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4594571";"LU AF-82422";"AF-82422|LU AF-82422|LU AF82422";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4594603";"LONOCTOCOG ALFA";"AFSTYLA|CSL-627|CSL627|LONOCTOCOG ALFA|RVIII-SINGLECHAIN";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545402";"XL-820";"XL-820";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545030";"JNJ-17216498";"JNJ-17216498";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297744";"ELX-02";"ELX-02|EXALUREN|NB-124";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3990004";"BIROPEPIMUT-S";"BIROPEPIMUT S|BIROPEPIMUT-S|GL-0817|MAGE-A3 Trojan Peptide Vaccine";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"SEQ";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545325";"SAR-125844";"SAR 125844|SAR-125844|SAR125844";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095031";"IDREVLORIDE";"GS-560876|GS-5737|IDREVLORIDE|P-1037|VRT-1499138|VX-371";"Small molecule";"2.0";"669.22";"";"";"0.27";"256.42";"13";"10";"3";"21";"N";"0.05";"11.39";"8.60";"1.55";"-0.04";"2";"MOL";"0";"46";"15";"12";"3";"668.3413";"-0.16";"BASE";"C30H49ClN8O7";"CCCCCCN(CCOc1ccc(CCCCNC(=N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)C[C@H](O)C(O)[C@H](O)[C@H](O)CO";"HBZAZSCNDMDWEU-GNZRQIOVSA-N"
"CHEMBL3039558";"ETIRINOTECAN PEGOL";"ETIRINOTECAN PEGOL|NKTR-102";"Small molecule";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095029";"PF-04634817";"PF-04634817";"Small molecule";"2.0";"511.59";"";"";"2.87";"79.82";"7";"1";"1";"6";"N";"0.63";"None";"9.98";"2.91";"0.41";"1";"MOL";"0";"36";"8";"1";"1";"511.2770";"-0.09";"BASE";"C25H36F3N5O3";"CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2C[C@@H]3C[C@H]2CN3c2cc(C(F)(F)F)ncn2)(C(C)C)C1";"MCRWZBYTLVCCJJ-DKALBXGISA-N"
"CHEMBL4297701";"BIO-11006";"BIO-11006";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095390";"ZANZALINTINIB";"XL 092|XL-092|XL092|ZANZALINTINIB";"Small molecule";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201481";"PORFIMER SODIUM";"CL 184,116|CL-184,116|CL-184116|PHOTOBARR|PHOTOFRIN II|PORFIMER SODIUM|PROFIMER SODIUM|Photofrin";"Small molecule";"4.0";"";"5";"26";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545344";"PF-05212377";"PF-05212377|PF-5212377|SAM-760|WYE-103760";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108165";"VALERIAN";"4M98M04Z3Z|7D1DL7VY9S|CHINESE VALERIAN|CHINESE VALERIAN WHOLE|COMMON VALERIAN WHOLE|FEMA NO. 3099|FMM0HE453U|GARDEN HELIOTROPE WHOLE|GARDEN VALERIAN WHOLE|INDIAN VALERIAN WHOLE|JAPANESE VALERIAN WHOLE|MEXICAN VALERIAN WHOLE|PACIFIC VALERIAN WHOLE|POWDERED VALERIAN EXTRACT|SUGANDHABALA WHOLE|TAGARA WHOLE|VALERIAN|VALERIAN WHOLE|VALERIANA OFFICINALIS|VALERIANA OFFICINALIS EXTRACT|VALERIANA OFFICINALIS RHIZOME DRY EXTRACT|VALERIANA OFFICINALIS ROOT|VALERIANA OFFICINALIS ROOT EXTRACT|VALERIANA OFFICINALIS ROOT TINCTURE|VALERIANA OFFICINALIS ROOT WITH RHIZOME|VALERIANA OFFICINALIS WHOLE|VALERIANA PSEUDOFFICINALIS WHOLE";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297766";"HYDROGEN";"HYDROGEN";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1744033";"BISMUTH SUBCITRATE";"Bismuth Subcitrate|COLLOIDAL BISMUTH SUBCITRATE|TRIPOTASSIUM DICITRATOBISMUTHATE";"Small molecule";"4.0";"590.20";"1";"2";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"590.0109";"None";"None";"C12H13BiO14";"";""
"CHEMBL4297817";"QS-21";"QS-21|QS-21 ADJUVANT|QS21|SAPONIN QA-21V1|STIMULON";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4594533";"CBX-129801";"CBX-129801|CBX129801|ERSATTA|PEGYLATED HUMAN C-PEPTIDE";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL570680";"ARTEROLANE";"ARTEROLANE|OZ 277|OZ-277|RBX-11160|RBX11160";"Small molecule";"2.0";"564.75";"8";"19";"3.25";"82.81";"5";"2";"0";"4";"N";"0.72";"None";"9.63";"3.11";"0.94";"0";"MOL";"0";"28";"6";"3";"0";"392.2675";"0.92";"BASE";"C29H44N2O7S";"CC(C)(N)CNC(=O)C[C@H]1CC[C@]2(CC1)OO[C@]1(O2)C2CC3CC(C2)CC1C3.Cc1ccc(S(=O)(=O)O)cc1";"ZNEZSLAXOUSCDT-KDJJSNTDSA-N"
"CHEMBL5095178";"EPELEUTON";"EPELEUTON";"Small molecule";"2.0";"346.51";"";"";"5.44";"46.53";"3";"1";"1";"14";"N";"0.20";"None";"None";"5.50";"5.50";"0";"MOL";"0";"25";"3";"1";"1";"346.2508";"1.81";"NEUTRAL";"C22H34O3";"CC/C=C\C[C@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)OCC";"DJYKWMOPVZGTRJ-PILRRHKESA-N"
"CHEMBL1201474";"COLESTIPOL HYDROCHLORIDE";"COLESTID ORANGE|COLESTIPOL|COLESTIPOL HCL|COLESTIPOL HYDROCHLORIDE|Colestid|Colestid Flavored Colestid|FLAVORED COLESTID|NSC-147003";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3707250";"CP-601927";"CP-601,927|CP-601927";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297945";"EFMOROCTOCOG ALFA";"EFMOROCTOCOG ALFA|EFRALOCTOCOG ALFA|ELOCTA|ELOCTATE";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201719";"PETROLATUM, WHITE";"Maroline|PETROLATUM, WHITE|WHITE PETROLATUM";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4650412";"OLESTRA";"OLEAN|OLESTRA";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095183";"IMLUNESTRANT";"IMLUNESTRANT|LY 3484356|LY-3484356|LY3484356";"Small molecule";"3.0";"524.51";"";"";"6.39";"54.82";"5";"1";"2";"6";"N";"0.30";"8.66";"7.74";"5.37";"5.10";"4";"MOL";"0";"38";"5";"1";"2";"524.1723";"-0.34";"NEUTRAL";"C29H24F4N2O3";"Oc1ccc2c3c(cnc2c1)-c1ccc(C(F)(F)F)cc1O[C@@H]3c1ccc(OCCN2CC(CF)C2)cc1";"UVBQMXOKKDCBJN-MUUNZHRXSA-N"
"CHEMBL4802209";"INCB-086550";"INCB 086550|INCB-086550|INCB086550";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297792";"MYRCLUDEX B";"HBVPRES2-48MYR|MYRCLUDEX B";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1592101";"BISMUTH SUBGALLATE";"BASIC BISMUTH GALLATE|BISMUTH SUBGALLATE|GALLIC ACID BISMUTH BASIC SALT";"Small molecule";"4.0";"394.09";"6";"9";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"393.9890";"None";"None";"C7H5BiO6";"";""
"CHEMBL3545283";"RIVICICLIB";"P 276-00 FREE BASE|P-276-00 FREE BASE|P276-00|Riviciclib";"Small molecule";"2.0";"401.85";"";"";"3.30";"94.14";"6";"3";"0";"3";"N";"0.62";"6.60";"7.42";"2.40";"2.32";"3";"MOL";"0";"28";"6";"3";"0";"401.1030";"1.07";"NEUTRAL";"C21H20ClNO5";"CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C1CO";"QLUYMIVVAYRECT-UHFFFAOYSA-N"
"CHEMBL382277";"EX-527";"EX-527";"Small molecule";"2.0";"250.73";"3";"7";"2.50";"55.12";"2";"2";"0";"1";"Y";"0.80";"None";"3.50";"1.95";"1.95";"1";"MOL";"0";"17";"3";"3";"0";"250.0873";"-0.09";"NEUTRAL";"C13H15ClN2O";"NC(=O)C1CCCC2c3cc(Cl)ccc3NC12";"NYORQUCSPQVLTE-UHFFFAOYSA-N"
"CHEMBL2106323";"LACTOSE MONOHYDRATE";"LACTOCHEM|LACTOHALE|LACTOPRESS|LACTOPRESS GRANULATED|LACTOPRESS SPRAY DRIED|LACTOSE FASTFLO 316|LACTOSE HYDRATE|LACTOSE HYDROUS|LACTOSE MONOHYDRATE|LACTOSE, HYDROUS|LACTOSE, MONOHYDRATE|LACTOSUM, MONOHYDRATE|NSC-760401|PHARMATOSE|PHARMATOSE DCL 11|PHARMATOSE DCL II|RESPITOSE|SUPERTAB 11SD|SUPERTAB 11SD NZ|SUPERTAB 14SD|SUPERTAB 30GR|SUPERTAB 50 ODT|WYNDALE|WYNHALE";"Small molecule";"3.0";"360.31";"";"";"-5.40";"189.53";"11";"8";"2";"4";"N";"0.24";"11.25";"None";"-4.70";"-4.70";"0";"MOL";"0";"23";"11";"8";"2";"342.1162";"2.42";"NEUTRAL";"C12H24O12";"O.OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O";"WSVLPVUVIUVCRA-ZVYOHNBTSA-N"
"CHEMBL4779773";"TAK-041";"TAK-041";"Small molecule";"2.0";"392.34";"8";"50";"2.57";"86.11";"6";"1";"0";"5";"N";"0.72";"12.60";"None";"4.48";"4.48";"3";"MOL";"0";"28";"7";"1";"0";"392.1096";"-1.98";"NEUTRAL";"C18H15F3N4O3";"C[C@H](NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(OC(F)(F)F)cc1";"JZGLECLGVQRPPI-NSHDSACASA-N"
"CHEMBL25336";"BISANTRENE";"BISANTRENE|NSC-337766";"Small molecule";"3.0";"398.47";"19";"94";"1.76";"97.56";"8";"4";"0";"4";"N";"0.31";"None";"6.21";"2.60";"2.57";"3";"MOL";"0";"30";"8";"4";"0";"398.1967";"-0.41";"NEUTRAL";"C22H22N8";"C(=N/NC1=NCCN1)\c1c2ccccc2c(/C=N/NC2=NCCN2)c2ccccc12";"NJSMWLQOCQIOPE-OCHFTUDZSA-N"
"CHEMBL1624126";"XANTHINOL";"";"Small molecule";"4.0";"311.34";"1";"2";"-2.28";"105.52";"9";"2";"0";"6";"N";"0.62";"None";"8.86";"-1.85";"-3.32";"2";"MOL";"0";"22";"9";"2";"0";"311.1594";"-1.40";"BASE";"C13H21N5O4";"CN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C";"DSFGXPJYDCSWTA-UHFFFAOYSA-N"
"CHEMBL4297218";"ROVAZOLAC";"ALX-101|ROVAZOLAC";"Small molecule";"2.0";"452.45";"";"";"4.20";"78.26";"6";"0";"0";"6";"N";"0.52";"None";"0.31";"3.70";"3.70";"3";"MOL";"0";"31";"6";"0";"0";"452.1018";"-1.53";"NEUTRAL";"C21H19F3N2O4S";"CCOC(=O)Cn1nc(C(F)(F)F)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1";"ZUMNJDGBYXHASJ-UHFFFAOYSA-N"
"CHEMBL2403318";"DELEOBUVIR";"BI 207127|BI-207127|DELEOBUVIR";"Small molecule";"3.0";"653.58";"49";"66";"6.85";"114.93";"7";"2";"2";"7";"N";"0.19";"3.67";"4.63";"5.64";"3.35";"5";"MOL";"0";"44";"9";"2";"2";"652.1798";"-0.42";"ACID";"C34H33BrN6O3";"Cn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Br)cn5)n(C)c4c3)CCC2)nc2ccc(/C=C/C(=O)O)cc21";"BMAIGAHXAJEULY-UKTHLTGXSA-N"
"CHEMBL4297185";"DAROLUTAMIDE";"BAY 1841788|BAY-1841788|BAY1841788|DAROLUTAMIDE|Nubeqa|ODM-201";"Small molecule";"4.0";"398.85";"11";"23";"2.67";"119.62";"6";"3";"0";"6";"N";"0.59";"9.81";"2.37";"2.45";"2.44";"3";"MOL";"0";"28";"8";"3";"0";"398.1258";"-2.19";"NEUTRAL";"C19H19ClN6O2";"CC(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)n[nH]1";"BLIJXOOIHRSQRB-PXYINDEMSA-N"
"CHEMBL3545368";"PANOBINOSTAT LACTATE";"FARYDAK|PANOBINOSTAT LACTATE|PANOBINOSTAT LACTATE ANHYDROUS";"Small molecule";"4.0";"439.51";"";"";"3.33";"77.15";"3";"4";"0";"7";"N";"0.23";"9.31";"9.95";"2.48";"0.97";"3";"MOL";"0";"26";"5";"4";"0";"349.1790";"-0.44";"BASE";"C24H29N3O5";"CC(O)C(=O)O.Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1";"XVDWNSFFSMWXJJ-ASTDGNLGSA-N"
"CHEMBL1482";"BETHANECHOL";"BETHANECHOL|Bethanechol";"Small molecule";"4.0";"161.22";"18";"45";"0.18";"52.32";"2";"1";"0";"3";"Y";"0.60";"None";"None";"-4.14";"-4.14";"0";"MOL";"0";"11";"4";"2";"0";"161.1285";"0.89";"NEUTRAL";"C7H17N2O2+";"CC(C[N+](C)(C)C)OC(N)=O";"NZUPCNDJBJXXRF-UHFFFAOYSA-O"
"CHEMBL1773";"CAPECITABINE";"CAPECITABINE|CAPECITABINE ACCORD|CAPECITABINE MEDAC|CAPECITABINE SUN|CAPECITABINE TEVA|CAPECITIBINE|CAPECYTABINE|CAPIIBINE|CAPTABIN|ECANSYA|NSC-759853|RO 09-1978/000|RO-09-1978000|RO-091978000|Xeloda";"Small molecule";"4.0";"359.35";"25";"140";"0.76";"122.91";"8";"3";"0";"6";"N";"0.64";"8.63";"None";"0.77";"0.75";"1";"MOL";"0";"25";"9";"3";"0";"359.1493";"0.38";"NEUTRAL";"C15H22FN3O6";"CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F";"GAGWJHPBXLXJQN-UORFTKCHSA-N"
"CHEMBL418995";"AMINEPTINE";"AMINEPTIN|AMINEPTINE";"Small molecule";"4.0";"337.46";"32";"70";"4.50";"49.33";"2";"2";"0";"8";"N";"0.70";"4.41";"9.17";"2.74";"2.74";"2";"MOL";"0";"25";"3";"2";"0";"337.2042";"0.20";"ZWITTERION";"C22H27NO2";"O=C(O)CCCCCCNC1c2ccccc2CCc2ccccc21";"ONNOFKFOZAJDHT-UHFFFAOYSA-N"
"CHEMBL1173655";"AFATINIB";"AFATINIB|BIBW 2992|BIBW-2992|BIBW2992|GILOTRIF|GIOTRIF|NSC-750691|TOMTOVOK|TOVOK";"Small molecule";"4.0";"485.95";"1080";"1690";"4.39";"88.61";"7";"2";"0";"8";"N";"0.46";"12.49";"8.81";"3.76";"2.34";"3";"MOL";"0";"34";"8";"2";"0";"485.1630";"-1.14";"BASE";"C24H25ClFN5O3";"CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1";"ULXXDDBFHOBEHA-CWDCEQMOSA-N"
"CHEMBL2105681";"SAPACITABINE";"CS-682|CYC-682|CYC682|SAPACITABINE";"Small molecule";"3.0";"490.65";"";"";"4.05";"137.47";"8";"3";"0";"17";"N";"0.28";"11.14";"None";"3.97";"3.97";"1";"MOL";"0";"35";"9";"3";"0";"490.3155";"0.12";"NEUTRAL";"C26H42N4O5";"CCCCCCCCCCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2C#N)c(=O)n1";"LBGFKUUHOPIEMA-PEARBKPGSA-N"
"CHEMBL4297399";"LY-2608204";"GLOBALAGLIATIN|LY-2608204|LY2608204|SY-004";"Small molecule";"2.0";"559.82";"2";"4";"5.74";"79.37";"7";"1";"2";"10";"N";"0.37";"7.63";"8.24";"4.85";"4.67";"2";"MOL";"0";"37";"6";"1";"2";"559.1997";"-0.96";"NEUTRAL";"C28H37N3O3S3";"O=C(Nc1ncc(SCCN2CCCC2)s1)[C@]1(c2ccc(S(=O)(=O)C3CC3)cc2)C[C@H]1C1CCCCC1";"QIIVJLHCZUTGSD-CUBQBAPOSA-N"
"CHEMBL837";"7-ETHYL-10-HYDROXYCAMPTOTHECIN";"7-ETHYL-10-HYDROXYCAMPTOTHECIN|7-Ethyl-10-Hydroxy-Camptothecin|CAMPTOTHECIN, 7-ETHYL-10-HYDROXY-|IRINOTECAN RELATED COMPOUND B|IT-141|NK 012|NK-012|NK012|SN 38|SN-38";"Small molecule";"2.0";"392.41";"144";"451";"2.35";"101.65";"7";"2";"0";"2";"N";"0.51";"9.66";"3.92";"1.87";"1.87";"3";"MOL";"0";"29";"7";"2";"0";"392.1372";"1.20";"NEUTRAL";"C22H20N2O5";"CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC";"FJHBVJOVLFPMQE-QFIPXVFZSA-N"
"CHEMBL6966";"VERAPAMIL";"CP-16,533-1|CP-16533-1|CP-165331|Calan|Covera-HS|D-365|IPROVERATRIL|Isoptin|NSC-272306NA|Tarka|VERAPAMIL|VERAPAMIL SLOW RELEASE|Verapamil|Verelan";"Small molecule";"4.0";"454.61";"300";"3537";"5.09";"63.95";"6";"0";"1";"13";"N";"0.42";"None";"9.68";"5.04";"2.79";"2";"MOL";"0";"33";"6";"0";"1";"454.2832";"-0.07";"BASE";"C27H38N2O4";"COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC";"SGTNSNPWRIOYBX-UHFFFAOYSA-N"
"CHEMBL4297330";"TOCOTRIENOL";"ALPHA TOCOTRIENOL|TOCOTRIENOL|TOCOTRIENOL, ALPHA";"Small molecule";"3.0";"382.59";"";"";"7.68";"29.46";"2";"1";"1";"9";"N";"0.44";"10.01";"None";"7.75";"7.75";"1";"MOL";"0";"28";"2";"1";"1";"382.2872";"2.01";"NEUTRAL";"C26H38O2";"CC(C)=CCCC(C)=CCCC(C)=CCCC1(C)CCc2cc(O)ccc2O1";"GJJVAFUKOBZPCB-UHFFFAOYSA-N"
"CHEMBL1451";"TRIAMCINOLONE";"Aristocort|Aristocort A|DELPHICORT|FLUOXIPREDNISOLONE|Kenacort|Kenalog|NSC-13397|TRIAMCINOLONE|Triamcinolone|VOLON";"Small molecule";"4.0";"394.44";"218";"452";"0.62";"115.06";"6";"4";"0";"2";"N";"0.55";"11.75";"None";"0.24";"0.24";"0";"MOL";"0";"28";"6";"4";"0";"394.1792";"2.10";"NEUTRAL";"C21H27FO6";"C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F";"GFNANZIMVAIWHM-OBYCQNJPSA-N"
"CHEMBL1201864";"DIENOGEST";"DIENOGEST|Endometrion|M 18575|M-18575|MJR-35|STS 557|STS-557|ZK 37659|ZK-37659";"Small molecule";"4.0";"311.42";"3";"8";"3.84";"61.09";"3";"1";"0";"1";"N";"0.80";"13.78";"None";"2.31";"2.31";"0";"MOL";"0";"23";"3";"1";"0";"311.1885";"2.09";"NEUTRAL";"C20H25NO2";"C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CC#N";"AZFLJNIPTRTECV-FUMNGEBKSA-N"
"CHEMBL3301800";"CEFPROZIL";"BMY-28100-03-800|CEFPROZIL|Cefzil";"Small molecule";"4.0";"389.43";"8";"66";"0.71";"132.96";"6";"4";"0";"5";"N";"0.55";"3.30";"7.22";"-1.92";"-2.28";"1";"MOL";"0";"27";"8";"5";"0";"389.1045";"0.67";"ACID";"C18H19N3O5S";"CC=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1";"WDLWHQDACQUCJR-PBFPGSCMSA-N"
"CHEMBL1437";"NOREPINEPHRINE";"(-)-NORADRENALINE|LEVARTERENOL|Levophed|NOR ADRENALIN|NOREPINEPHRINE|NSC-757246|Norepinephrine|R-norepinephrine";"Small molecule";"4.0";"169.18";"104";"860";"0.09";"86.71";"4";"4";"0";"2";"N";"0.47";"9.50";"8.85";"-0.68";"-1.82";"1";"MOL";"0";"12";"4";"5";"0";"169.0739";"1.19";"BASE";"C8H11NO3";"NC[C@H](O)c1ccc(O)c(O)c1";"SFLSHLFXELFNJZ-QMMMGPOBSA-N"
"CHEMBL2220442";"FLUVASTATIN";"FLUVAS|FLUVASTATIN|NSC-758896";"Small molecule";"4.0";"411.47";"132";"1073";"4.63";"82.69";"4";"3";"0";"8";"N";"0.50";"4.54";"None";"3.83";"1.05";"3";"MOL";"0";"30";"5";"3";"0";"411.1846";"0.03";"ACID";"C24H26FNO4";"CC(C)n1c(/C=C/C(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21";"FJLGEFLZQAZZCD-VAWYXSNFSA-N"
"CHEMBL1372950";"NICERGOLINE";"CERGODUM|CIRCO-MAREN|DILASENIL|DURACEBROL|ERGOBEL|ERGOTOP|FI-6714|MEMOQ|NICERGOLENT|NICERGOLINE|NILOGRIN|NSC-150531|Sermion|VASOSPAN";"Small molecule";"4.0";"484.39";"13";"29";"3.91";"56.59";"6";"0";"0";"4";"N";"0.53";"None";"8.12";"3.70";"2.90";"3";"MOL";"0";"31";"6";"0";"0";"483.1158";"0.19";"NEUTRAL";"C24H26BrN3O3";"CO[C@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@@H]1Cc1cn(C)c3cccc2c13";"YSEXMKHXIOCEJA-FVFQAYNVSA-N"
"CHEMBL2108197";"DEXTRIN";"DEXTRIN";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4650442";"ANX-005";"ANX-005|ANX005";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201466";"ESTROGENS, CONJUGATED SYNTHETIC A";"CENESTIN|ESTROGENS, CONJUGATED SYNTHETIC A|ESTROGENS,CONJUGATED SYNTHETIC A|Estrogens, conjugated synthetic a|SYNTHETIC CONJUGATED ESTROGENS A|SYNTHETIC CONJUGATED ESTROGENS, A";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4594605";"OMFILOCTOCOG ALFA";"OMFILOCTOCOG ALFA|SCT-800|SCT800";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095168";"BENAPENEM";"BENAPENEM";"Small molecule";"2.0";"524.62";"";"";"-0.43";"179.13";"8";"5";"1";"8";"N";"0.28";"3.35";"9.30";"-4.25";"-4.25";"1";"MOL";"0";"35";"11";"6";"3";"524.1399";"-0.04";"ZWITTERION";"C22H28N4O7S2";"C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)NCc4ccc(S(N)(=O)=O)cc4)C3)[C@H](C)[C@H]12";"JNSMRGMLNPEWLR-PDCLSYJBSA-N"
"CHEMBL4650373";"APELIN";"APELIN";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2107906";"PLAGUE VACCINE";"PLAGUE VACCINE";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1237065";"TRAMADOL HYDROCHLORIDE";"ACEON|AMADOL|CG-315|CG-315E|CONTRAMAL|CONZIP|DROMADOL SR|DROMADOL XL|INVODOL SR|LARAPAM SR|MABRON|MANEO|MAROL|MAXITRAM SR|NIH-10969|NOBLIGAN RET|NSC-759105|OLDARAM|QDOLO|RYBIX ODT|RYZOLT|TILODOL SR|TRADONAL|TRADOREC XL|TRAMACET|TRAMADOL HCL|TRAMADOL HYDROCHLORIDE|TRAMADOL HYDROCHLORIDE CIV|TRAMAKE|TRAMAKE INSTS|TRAMAL|TRAMQUEL SR|TRAMULIEF SR|U-26,225A|U-26225A|ULTRAM ER|Ultram|ZAMADOL|ZAMADOL 24HR|ZAMADOL MELT|ZAMADOL SR|ZAMUDOL|ZERIDAME SR|ZERTANE|ZYDOL|ZYDOL SR|ZYDOL XL";"Small molecule";"4.0";"299.84";"";"";"2.63";"32.70";"3";"1";"0";"4";"N";"0.91";"13.80";"9.23";"2.45";"0.62";"1";"MOL";"0";"19";"3";"1";"0";"263.1885";"0.43";"BASE";"C16H26ClNO2";"COc1cccc(C2(O)CCCCC2CN(C)C)c1.Cl";"PPKXEPBICJTCRU-UHFFFAOYSA-N"
"CHEMBL4297663";"AMBROXOL ACEFYLLINATE";"ACEBROPHYLLINE|AMBROMUCIL|AMBROXOL ACEFYLLINATE|AMBROXOL THEOPHYLLINATE|AMBROXOL-THEOPHYLLINE-7-ACETATE|BRONCOMNES|SURFOLASE";"Small molecule";"3.0";"616.31";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"614.0488";"None";"None";"C22H28Br2N6O5";"Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1";"IPUHJDQWESJTGD-PFWPSKEQSA-N"
"CHEMBL1213633";"METHOXYAMINE";"METHOXYAMINE";"Small molecule";"2.0";"47.06";"3";"11";"-0.49";"35.25";"2";"1";"0";"0";"Y";"0.37";"None";"4.32";"-0.36";"-0.36";"0";"MOL";"0";"3";"2";"2";"0";"47.0371";"0.17";"NEUTRAL";"CH5NO";"CON";"GMPKIPWJBDOURN-UHFFFAOYSA-N"
"CHEMBL3039596";"FOSINOPRIL SODIUM";"FOSENOPRIL SODIUM|FOSINOPRIL SODIUM|FOSINOPRIL SODIUM SALT|FOSITENS|FOZITEC|Monopril|SQ 28555|SQ-28555|STARIL";"Small molecule";"4.0";"585.65";"";"";"6.12";"110.21";"6";"1";"2";"14";"N";"0.13";"3.87";"None";"5.62";"2.40";"1";"MOL";"0";"39";"8";"1";"2";"563.3012";"0.13";"ACID";"C30H45NNaO7P";"CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)[O-])C(C)C.[Na+]";"TVTJZMHAIQQZTL-WATAJHSMSA-M"
"CHEMBL110739";"CORTICOSTERONE";"11-b,21-Dihydroxypregn-3,20-dione|17-Deoxycortisol|CORTICOSTERONE|Corticosteron|KENDALL'S COMPOUND B|NSC-9705|Preg-4-ene-3,20-dione,11-b,21-dihydroxy-|REICHSTEIN'S SUBSTANCE H";"Small molecule";"3.0";"346.47";"78";"265";"2.67";"74.60";"4";"2";"0";"2";"N";"0.81";"13.86";"None";"2.02";"2.02";"0";"MOL";"0";"25";"4";"2";"0";"346.2144";"2.60";"NEUTRAL";"C21H30O4";"C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO";"OMFXVFTZEKFJBZ-HJTSIMOOSA-N"
"CHEMBL1200851";"HOMATROPINE METHYLBROMIDE";"Equipin|HOMAPIN-10|HOMAPIN-5|HOMATROPINE METHYLBROMIDE|HOMATROPINI METHYLBROMIDUM|Homapin|NSC-34399|NSC-757048";"Small molecule";"4.0";"370.29";"11";"15";"2.03";"46.53";"3";"1";"0";"3";"Y";"0.68";"11.99";"None";"-2.57";"-2.57";"1";"MOL";"0";"21";"4";"1";"0";"290.1751";"0.68";"NEUTRAL";"C17H24BrNO3";"C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)c1ccccc1)C2.[Br-]";"FUFVKLQESJNNAN-RIMUKSHESA-M"
"CHEMBL112302";"SODIUM SELENITE";"DISODIUM SELENITE|NSC-347466|SELENIOUS ACID DISODIUM SALT|SELENIOUS ACID, DISODIUM SALT|SELENIOUS ACID, SODIUM SALT (1:2)|SODIUM SELENITE|SODIUM SELENITE ANHYDROUS|Sodium Selenite";"Small molecule";"3.0";"172.94";"13";"212";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"129.9169";"None";"None";"Na2O3Se";"O=[Se]([O-])[O-].[Na+].[Na+]";"BVTBRVFYZUCAKH-UHFFFAOYSA-L"
"CHEMBL1740071";"ENISAMIUM";"ENISAMIUM CATION|ENISAMIUM ION";"Small molecule";"3.0";"227.29";"";"";"1.44";"32.98";"1";"1";"0";"3";"Y";"0.79";"13.65";"None";"-2.39";"-2.39";"2";"MOL";"0";"17";"3";"1";"0";"227.1179";"-1.02";"NEUTRAL";"C14H15N2O+";"C[n+]1ccc(C(=O)NCc2ccccc2)cc1";"QOEJDHLJOKRPJG-UHFFFAOYSA-O"
"CHEMBL464792";"TRANSCROCETIN";"8,8-DIAPOCAROTENEDIOIC ACID|CI 75100|CI-75100|CROCETIN|LEAF-4L6715|LEAF-4L7520|NSC-407300|TRANS-CROCETIN|TRANSCROCETIN|TRANSCROCETINATE|TRANSCROCETINIC ACID";"Small molecule";"3.0";"328.41";"5";"9";"4.61";"74.60";"2";"2";"0";"8";"N";"0.50";"4.41";"None";"4.40";"-0.87";"0";"MOL";"0";"24";"4";"2";"0";"328.1675";"1.36";"ACID";"C20H24O4";"CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O";"PANKHBYNKQNAHN-MQQNZMFNSA-N"
"CHEMBL1729";"CISAPRIDE";"ALIMIX|CISAPRIDE|CISAPRIDE MONOHYDRATE|Cisapride|PREPULSID|PREPULSID QUICKLET|PROPULSID QUICKSOLV|Propulsid|R-51,619|R-51619";"Small molecule";"4.0";"465.95";"156";"1012";"3.36";"86.05";"6";"2";"0";"9";"N";"0.44";"None";"8.24";"2.49";"1.59";"2";"MOL";"0";"32";"7";"3";"0";"465.1831";"-1.13";"NEUTRAL";"C23H29ClFN3O4";"COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC";"DCSUBABJRXZOMT-UHFFFAOYSA-N"
"CHEMBL1621";"PALIPERIDONE";"9-HYDROXYRISPERIDONE|Invega|NSC-759623|PALIPERIDONE|R-76477|RISPERIDONE IMPURITY, 9-HYDROXYRISPERIDONE-|RO-76477|RO76477|TREVICTA|XEPLION";"Small molecule";"4.0";"426.49";"37";"93";"3.08";"84.39";"7";"1";"0";"4";"N";"0.69";"13.74";"8.76";"1.76";"0.38";"3";"MOL";"0";"31";"7";"1";"0";"426.2067";"-0.89";"BASE";"C23H27FN4O3";"Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O";"PMXMIIMHBWHSKN-UHFFFAOYSA-N"
"CHEMBL222863";"OUABAIN";"NSC-25485|OUABAIN";"Small molecule";"4.0";"584.66";"248";"941";"-1.51";"206.60";"12";"8";"3";"4";"N";"0.14";"7.18";"None";"-2.78";"-3.20";"0";"MOL";"0";"41";"12";"8";"3";"584.2833";"3.21";"NEUTRAL";"C29H44O12";"C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O";"LPMXVESGRSUGHW-HBYQJFLCSA-N"
"CHEMBL518520";"RALTEGRAVIR POTASSIUM";"ISENTRESS|ISENTRESS HD|MK-0518|MK-0518 POTASSIUM|MK0518 POTASSIUM|RALTEGRAVIR MONOPOTASSIUM SALT|RALTEGRAVIR POTASSIUM|RALTEGRAVIR POTASSIUM SALT";"Small molecule";"4.0";"482.51";"9";"100";"0.91";"152.24";"9";"3";"0";"6";"N";"0.51";"7.02";"None";"-0.39";"-0.92";"3";"MOL";"0";"32";"11";"3";"1";"444.1557";"-1.08";"NEUTRAL";"C20H20FKN6O5";"Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c([O-])c(=O)n2C)o1.[K+]";"IFUKBHBISRAZTF-UHFFFAOYSA-M"
"CHEMBL866";"MYCOPHENOLIC ACID";"68618|MYCOPHENOLATE|MYCOPHENOLATE MOFETIL IMPURITY, MYCOPHENOLIC ACID-|MYCOPHENOLIC ACID|Myfortic|NSC-129185|RS-61443 [AS MOFETIL]";"Small molecule";"4.0";"320.34";"289";"1109";"2.73";"93.06";"5";"2";"0";"6";"N";"0.62";"3.57";"None";"3.53";"0.17";"1";"MOL";"0";"23";"6";"2";"0";"320.1260";"1.84";"ACID";"C17H20O6";"COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2";"HPNSFSBZBAHARI-RUDMXATFSA-N"
"CHEMBL2360464";"PEMETREXED DISODIUM";"Alimta|LY-231514 DISODIUM SALT|LY231514 DISODIUM SALT|PEMETREXED DISODIUM|PEMETREXED DISODIUM HEPTAHYDRATE|PEMETREXED SODIUM HYDRATE|PEMETREXED SODIUM SALT";"Small molecule";"4.0";"471.38";"14";"42";"0.67";"191.26";"6";"6";"1";"9";"N";"0.29";"3.34";"2.97";"0.43";"-5.55";"3";"MOL";"0";"31";"11";"7";"2";"427.1492";"0.07";"ACID";"C20H19N5Na2O6";"Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c2c(=O)[nH]1.[Na+].[Na+]";"NYDXNILOWQXUOF-GXKRWWSZSA-L"
"CHEMBL1201138";"LEUCOVORIN CALCIUM";"ANHYDROUS CALCIUM FOLINATE|CALC FOLINATE|CALCII FOLINAS|CALCIUM FOLINATE|CALCIUM FOLINATE PENTAHYDRATE|CITROVORUM FACTOR|FOLACAL|FOLAREN|FOLIBEN|FOLIC ACID RELATED COMPOUND A|FOLINATE-SF CALCIUM|FOLINIC ACID|FOLINIC ACID CALCIUM SALT PENTAHYDRATE|FUSILEV|LEDERFOLAT|LEDERFOLIN|LEUCOSAR|LEUCOVORIN CALCIUM|LEUCOVORIN CALCIUM PENTAHYDRATE|LEUCOVORIN CALCIUM PRESERVATIVE FREE|NSC-3590|RESCUFOLIN|RESCUVOLIN|TONOFOLIN|Wellcovorin";"Small molecule";"4.0";"511.51";"68";"73";"-0.73";"219.84";"9";"7";"1";"10";"N";"0.21";"2.55";"4.67";"-3.76";"-8.79";"2";"MOL";"0";"34";"14";"8";"2";"473.1659";"0.20";"ACID";"C20H21CaN7O7";"Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O.[Ca+2]";"KVUAALJSMIVURS-ZEDZUCNESA-L"
"CHEMBL1200875";"FLAVOXATE HYDROCHLORIDE";"DW-61|FLAVOXATE HCL|FLAVOXATE HYDROCHLORIDE|Flavoxate|NSC-114649|URISPAS 200|Urispas";"Small molecule";"4.0";"427.93";"6";"14";"4.41";"59.75";"5";"0";"0";"5";"N";"0.60";"None";"7.29";"4.24";"3.98";"3";"MOL";"0";"29";"5";"0";"0";"391.1784";"-0.38";"NEUTRAL";"C24H26ClNO4";"Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O.Cl";"XOEVKNFZUQEERE-UHFFFAOYSA-N"
"CHEMBL1141";"POTASSIUM IODIDE";"IODINE (AS POTASSIUM IODIDE)|IODINE (AS POTASSIUM)|Iosat|JODETTEN DEPOT|KALI IODATUM|KALII IODIDUM|KALIUMJODID|NSC-77362|POT IODIDE AMMONIAT|POTASSIUM IODIDE|Thyro-Block|Thyrosafe|Thyroshield";"Small molecule";"4.0";"166.00";"9";"11";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"165.8682";"None";"None";"IK";"[I-].[K+]";"NLKNQRATVPKPDG-UHFFFAOYSA-M"
"CHEMBL1350";"TILUDRONIC ACID";"SKELID|SR 41319|SR-41319|Skelid|TILUDRONATE|TILUDRONIC ACID|Tiludronate|Tiludronic Acid";"Small molecule";"4.0";"318.61";"14";"67";"2.07";"115.06";"3";"4";"0";"4";"N";"0.50";"1.03";"None";"1.32";"-3.47";"1";"MOL";"0";"17";"6";"4";"0";"317.9284";"-0.78";"ACID";"C7H9ClO6P2S";"O=P(O)(O)C(Sc1ccc(Cl)cc1)P(=O)(O)O";"DKJJVAGXPKPDRL-UHFFFAOYSA-N"
"CHEMBL29292";"UBENIMEX";"(-)-BESTATIN|BESTATIN|NK-421|NSC-265489|UBENIMEX";"Small molecule";"2.0";"308.38";"202";"1182";"0.53";"112.65";"4";"4";"0";"8";"N";"0.56";"3.73";"8.35";"-1.10";"-1.14";"1";"MOL";"0";"22";"6";"5";"0";"308.1736";"0.36";"ACID";"C16H24N2O4";"CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O";"VGGGPCQERPFHOB-RDBSUJKOSA-N"
"CHEMBL1201001";"MECHLORETHAMINE HYDROCHLORIDE";"CHLORMETHINE HCL|CHLORMETHINE HYDROCHLORIDE|CHLORMETHINI HYDROCHLORIDUM|HN2 HYDROCHLORIDE|MECHLORETHAMINE HCL|MECHLORETHAMINE HYDROCHLORIDE|MUSTINE|Mustargen|NITROGEN MUSTARD|NITROGEN MUSTARD N-OXIDE HYDROCHLORIDE|NSC-762|VALCHLOR";"Small molecule";"4.0";"192.52";"96";"164";"1.40";"3.24";"1";"0";"0";"4";"N";"0.56";"None";"6.08";"1.52";"1.50";"0";"MOL";"0";"8";"1";"0";"0";"155.0269";"-0.71";"NEUTRAL";"C5H12Cl3N";"CN(CCCl)CCCl.Cl";"QZIQJVCYUQZDIR-UHFFFAOYSA-N"
"CHEMBL752";"ADENOSINE PHOSPHATE";"5'-ADENYLIC ACID|A 5MP|A-5MP|ADENOSINE 5'-MONOPHOSPHORIC ACID|ADENOSINE PHOSPHATE|Adenosine Monophosphate (Amp)|Adenyl|My-B-Den|NSC-20264|VITAMIN B8";"Small molecule";"4.0";"347.22";"77";"214";"-1.86";"186.07";"10";"5";"0";"4";"N";"0.39";"1.22";"4.88";"-4.75";"-5.75";"2";"MOL";"0";"23";"12";"6";"2";"347.0631";"1.30";"ACID";"C10H14N5O7P";"Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O";"UDMBCSSLTHHNCD-KQYNXXCUSA-N"
"CHEMBL2105420";"TAUROLIDINE";"(CYCLO)-TAUROLIDINE|CYCLO-TAUROLIDINE|TAUROLIDINE|W-3100M";"Small molecule";"4.0";"284.36";"2";"4";"-2.67";"98.82";"6";"2";"0";"2";"N";"0.57";"10.53";"1.97";"-2.47";"-2.47";"0";"MOL";"0";"17";"8";"2";"0";"284.0613";"-0.53";"NEUTRAL";"C7H16N4O4S2";"O=S1(=O)CCN(CN2CCS(=O)(=O)NC2)CN1";"AJKIRUJIDFJUKJ-UHFFFAOYSA-N"
"CHEMBL1619";"CLADRIBINE";"2-CDA|CLADARIBINE|CLADRIBINE|LEUSTAT|LITAK|Leustatin|MAVENCLAD|NSC-05014|NSC-105014|NSC-105014-F|RWJ 26251|RWJ-26251";"Small molecule";"4.0";"285.69";"188";"529";"-0.30";"119.31";"8";"3";"0";"2";"N";"0.65";"13.89";"2.22";"-0.28";"-0.28";"2";"MOL";"0";"19";"8";"4";"0";"285.0629";"0.76";"NEUTRAL";"C10H12ClN5O3";"Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1";"PTOAARAWEBMLNO-KVQBGUIXSA-N"
"CHEMBL1200419";"MOLINDONE HYDROCHLORIDE";"EN-1733A|MOLINDONE HCL|MOLINDONE HYDROCHLORIDE|Moban";"Small molecule";"4.0";"312.84";"17";"25";"1.96";"45.33";"3";"1";"0";"3";"Y";"0.92";"None";"6.65";"2.04";"1.96";"1";"MOL";"0";"20";"4";"1";"0";"276.1838";"-0.63";"NEUTRAL";"C16H25ClN2O2";"CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2.Cl";"GQWNECFJGBQMBO-UHFFFAOYSA-N"
"CHEMBL1425";"MERCAPTOPURINE";"MERCAPTOPURINE|Mercaptopurine anhydrous|Purinethol";"Small molecule";"4.0";"152.18";"273";"1087";"0.64";"54.46";"4";"2";"0";"0";"N";"0.43";"7.51";"2.19";"0.35";"0.11";"2";"MOL";"0";"10";"4";"1";"0";"152.0157";"-0.70";"NEUTRAL";"C5H4N4S";"Sc1ncnc2nc[nH]c12";"GLVAUDGFNGKCSF-UHFFFAOYSA-N"
"CHEMBL8";"CIPROFLOXACIN";"BAY O 9867 FREE BASE|BAY Q 3939|BAY-O-9867 FREE BASE|BAY-Q-3939|BAYQ3939|CETRAXAL|CIPROFLOXACIN|CIPROFLOXACINUM|Ciloxan|Cipro|Ciprobay|NSC-758467|OTIPRIO|Velmonit";"Small molecule";"4.0";"331.35";"498";"18348";"1.58";"74.57";"5";"2";"0";"3";"N";"0.89";"5.56";"8.68";"-0.85";"-0.85";"2";"MOL";"0";"24";"6";"2";"0";"331.1332";"-0.72";"ZWITTERION";"C17H18FN3O3";"O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O";"MYSWGUAQZAJSOK-UHFFFAOYSA-N"
"CHEMBL2103738";"LITHIUM CITRATE";"LI-LIQUID|LITAREX|LITHIUM (AS CITRATE)|LITHIUM CITRATE|LITHONATE|LITHONATE S|NSC-758700";"Small molecule";"4.0";"281.98";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"210.0515";"None";"None";"C6H13Li3O11";"O.O.O.O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Li+].[Li+].[Li+]";"HXGWMCJZLNWEBC-UHFFFAOYSA-K"
"CHEMBL622";"ETODOLAC";"(RS)-ETODOLIC ACID|AY-24,236|AY-24-236|AY-24236|EBRETIN|ECCOXOLAC|EDOLAN|ETODOLAC|ETODOLIC ACID|ETOLYN|ETOPAN XL|FLANCOX|LODIN XL|LODINE SR|LODINE XL|Lodine|NAPILAC|NIH-9918|NSC-282126|RAMODAR|TEDOLAN|ULTRADOL|ZEDOLAC";"Small molecule";"4.0";"287.36";"156";"682";"3.38";"62.32";"2";"2";"0";"4";"N";"0.91";"4.73";"None";"3.44";"0.83";"2";"MOL";"0";"21";"4";"2";"0";"287.1521";"0.44";"ACID";"C17H21NO3";"CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3";"NNYBQONXHNTVIJ-UHFFFAOYSA-N"
"CHEMBL1231871";"CARBON DIOXIDE";"CARBON DIOXIDE|CARBONIC ACID|Carbon Dioxide|DRY ICE (SOLID FORM)|E-290|E290|INS NO.290|INS-290|NSC-81688";"Small molecule";"3.0";"44.01";"5";"14";"-0.58";"34.14";"2";"0";"0";"0";"Y";"0.36";"None";"None";"-0.28";"-0.28";"0";"MOL";"0";"3";"2";"0";"0";"43.9898";"-0.07";"None";"CO2";"O=C=O";"CURLTUGMZLYLDI-UHFFFAOYSA-N"
"CHEMBL727";"THIOGUANINE";"LANVIS|NSC-752|NSC-76504|THIOGUANINE|THIOGUANINE ANHYDROUS|THIOGUANINE HEMIHYDRATE|THIOGUANINE, ANHYDROUS|TIOGUANINE|TIOGUANINE HEMIHYDRATE|Tabloid";"Small molecule";"4.0";"167.20";"237";"1693";"0.60";"83.38";"4";"3";"0";"0";"N";"0.50";"9.46";"1.84";"-0.26";"-0.26";"2";"MOL";"0";"11";"5";"4";"0";"167.0266";"-0.18";"NEUTRAL";"C5H5N5S";"Nc1nc2[nH]cnc2c(=S)[nH]1";"WYWHKKSPHMUBEB-UHFFFAOYSA-N"
"CHEMBL590540";"CYSTINE";"CYSTINE|CYSTINE, L-|NSC-13203";"Small molecule";"4.0";"240.31";"4";"11";"-0.81";"126.64";"6";"4";"0";"7";"N";"0.34";"1.56";"9.34";"-5.90";"-5.92";"0";"MOL";"0";"14";"6";"6";"1";"240.0238";"0.72";"ZWITTERION";"C6H12N2O4S2";"N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O";"LEVWYRKDKASIDU-IMJSIDKUSA-N"
"CHEMBL218490";"DORZOLAMIDE";"DORZANT|DORZOLAMIDE|DORZOLAMIDE, TRANS-(-)-|Dorzolamide|MK-507|TRUSOPT|Trusopt";"Small molecule";"4.0";"324.45";"47";"609";"0.61";"106.33";"6";"2";"0";"3";"N";"0.85";"8.16";"6.88";"-0.12";"-0.07";"1";"MOL";"0";"19";"6";"3";"0";"324.0272";"-0.51";"NEUTRAL";"C10H16N2O4S3";"CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21";"IAVUPMFITXYVAF-XPUUQOCRSA-N"
"CHEMBL1569545";"CRIDANIMOD";"CRIDANIMOD";"Small molecule";"2.0";"253.26";"26";"56";"2.24";"59.30";"3";"1";"0";"2";"Y";"0.71";"3.68";"None";"2.60";"-0.71";"3";"MOL";"0";"19";"4";"1";"0";"253.0739";"-0.40";"ACID";"C15H11NO3";"O=C(O)Cn1c2ccccc2c(=O)c2ccccc21";"UOMKBIIXHQIERR-UHFFFAOYSA-N"
"CHEMBL3186492";"ONDANSETRON HYDROCHLORIDE";"DEMOREM|GR 38032F|GR-38032F|NSC-665799|ODANSETRON HYDROCHLORIDE|ONDANSETRON (AS HYDROCHLORIDE)|ONDANSETRON HCL|ONDANSETRON HYDROCHLORIDE|ONDANSETRON HYDROCHLORIDE DIHYDRATE|ONDANSETRON HYDROCHLORIDE HYDRATE|ONDANSETRON HYDROCHLORIDE PRESERVATIVE FREE|ONDANSETRON MONOHYDROCHLORIDE|ONDEMET|SETOFILM|SN 307|SN-307|ZOFRAN PRESERVATIVE FREE|ZOPHREN|Zofran";"Small molecule";"4.0";"365.86";"3";"5";"3.13";"39.82";"4";"0";"0";"2";"N";"0.73";"None";"7.34";"2.35";"2.11";"3";"MOL";"0";"22";"4";"0";"0";"293.1528";"-0.54";"NEUTRAL";"C18H24ClN3O3";"Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O.Cl.O.O";"VRSLTNZJOUZKLX-UHFFFAOYSA-N"
"CHEMBL20684";"ABT-751";"ABT-751|E 7010|E-7010|NSC-742134";"Small molecule";"2.0";"371.42";"46";"205";"3.34";"100.55";"6";"3";"0";"6";"N";"0.57";"7.21";"4.23";"2.82";"2.48";"3";"MOL";"0";"26";"7";"3";"0";"371.0940";"-1.22";"NEUTRAL";"C18H17N3O4S";"COc1ccc(S(=O)(=O)Nc2cccnc2Nc2ccc(O)cc2)cc1";"URCVCIZFVQDVPM-UHFFFAOYSA-N"
"CHEMBL460702";"BMS-777607";"ASLAN-002|ASLAN002|BMS-777607";"Small molecule";"2.0";"512.90";"318";"1366";"5.19";"108.47";"7";"2";"2";"7";"N";"0.35";"12.82";"5.97";"3.93";"3.91";"4";"MOL";"0";"36";"8";"3";"2";"512.1063";"-1.45";"NEUTRAL";"C25H19ClF2N4O4";"CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1";"VNBRGSXVFBYQNN-UHFFFAOYSA-N"
"CHEMBL1200656";"NATAMYCIN";"ANTIBIOTIC A-5283|CL 12,625|CL-12625|DELVOCID|E-235|E235|INS NO.235|INS-235|MYCOPHYT|MYPROZINE|Myprozine|NATAMYCIN|NSC-759167|Natacyn|PIMAFUCIN|PIMARACIN|PIMARICIN|Pimaricin|SYNOGIL|TENNECETIN";"Small molecule";"4.0";"665.73";"137";"388";"0.12";"230.99";"13";"7";"3";"3";"N";"0.16";"3.69";"9.11";"-1.69";"-1.70";"0";"MOL";"0";"47";"14";"8";"3";"665.3047";"2.38";"ZWITTERION";"C33H47NO13";"C[C@@H]1C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@H]3O[C@@H]3/C=C/C(=O)O1)C[C@H](O)[C@H]2C(=O)O";"NCXMLFZGDNKEPB-FFPOYIOWSA-N"
"CHEMBL1200861";"TARTARIC ACID";"E334|TARTARIC ACID";"Small molecule";"4.0";"150.09";"13";"18";"-2.12";"115.06";"4";"4";"0";"3";"N";"0.37";"2.72";"None";"-1.83";"-7.89";"0";"MOL";"0";"10";"6";"4";"0";"150.0164";"0.66";"ACID";"C4H6O6";"O=C(O)[C@@H](O)[C@H](O)C(=O)O";"FEWJPZIEWOKRBE-LWMBPPNESA-N"
"CHEMBL697";"METHSUXIMIDE";"Celontin|MESUXIMIDE|METHSUXIMIDE|Methsuximide|NSC-760075";"Small molecule";"4.0";"203.24";"7";"54";"1.33";"37.38";"2";"0";"0";"1";"Y";"0.65";"None";"None";"1.46";"1.46";"1";"MOL";"0";"15";"3";"0";"0";"203.0946";"0.22";"NEUTRAL";"C12H13NO2";"CN1C(=O)CC(C)(c2ccccc2)C1=O";"AJXPJJZHWIXJCJ-UHFFFAOYSA-N"
"CHEMBL1200339";"PHENYLEPHRINE HYDROCHLORIDE";"Afrin 4 Hour Nasal Spray|BIORPHEN|Biomydrin|FENOX|Fenilfar|METAOXEDRINE CHLORIDE|Mydfrin|NAZEX|NSC-757273|NUROFEN SINUS PAIN RELIEF|Neo-Synephrine|NeoSynephrine|Nostril|PHENYLEPHRINE HYDROCHLORIDE|PREFRIN|Phenylephrine Hydrochloride|VAZCULEP";"Small molecule";"4.0";"203.67";"24";"36";"0.65";"52.49";"3";"3";"0";"3";"Y";"0.62";"9.07";"9.69";"-0.07";"-1.35";"1";"MOL";"0";"12";"3";"3";"0";"167.0946";"0.74";"BASE";"C9H14ClNO2";"CNC[C@H](O)c1cccc(O)c1.Cl";"OCYSGIYOVXAGKQ-FVGYRXGTSA-N"
"CHEMBL1187";"PHOSPHORIC ACID";"ACIDUM PHOSPHORICUM|AMBERPHOS 54|E 338|E-338|E338|FEMA NO. 2900|INS NO.338|INS-338|NSC-80804|PHOSPHORIC ACID|PHOSPHORICUM ACIDUM|Phosphoric Acid|VOCOCID|WC-REINIGER|Y-11A06";"Small molecule";"4.0";"97.99";"11";"30";"-0.93";"77.76";"1";"3";"0";"0";"N";"0.34";"1.80";"None";"-1.02";"-3.97";"0";"MOL";"0";"5";"4";"3";"0";"97.9769";"0.56";"ACID";"H3O4P";"O=P(O)(O)O";"NBIIXXVUZAFLBC-UHFFFAOYSA-N"
"CHEMBL498";"CHLORPROPAMIDE";"CHLORPROPAMIDE|Chlorpropamide|DIABEMIDE|Diabinese|GLYMESE|Glucamide|MELITASE|NSC-44634|NSC-626720";"Small molecule";"4.0";"276.75";"177";"2059";"1.74";"75.27";"3";"2";"0";"4";"N";"0.88";"3.33";"None";"1.94";"1.00";"1";"MOL";"0";"17";"5";"2";"0";"276.0335";"-1.74";"ACID";"C10H13ClN2O3S";"CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1";"RKWGIWYCVPQPMF-UHFFFAOYSA-N"
"CHEMBL284348";"DALFAMPRIDINE";"AMPYRA|Ampyra Extended Release|DALFAMPRIDINE|Dalfampridine|EL-970|FAMPRIDINE|FAMPRIDINE (4-AMINOPYRIDINE)|FAMPYRA|NSC-15041|Neurelan";"Small molecule";"4.0";"94.12";"49";"119";"0.66";"38.91";"2";"1";"0";"0";"Y";"0.51";"None";"8.95";"-0.07";"-0.97";"1";"MOL";"0";"7";"2";"2";"0";"94.0531";"-0.66";"BASE";"C5H6N2";"Nc1ccncc1";"NUKYPUAOHBNCPY-UHFFFAOYSA-N"
"CHEMBL92";"DOCETAXEL";"RP-56976|Taxotere";"Small molecule";"4.0";"807.89";"67";"377";"3.26";"224.45";"14";"5";"2";"8";"N";"0.15";"11.90";"None";"2.92";"2.92";"2";"MOL";"0";"58";"15";"5";"2";"807.3466";"1.89";"NEUTRAL";"C43H53NO14";"CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C";"ZDZOTLJHXYCWBA-VCVYQWHSSA-N"
"CHEMBL1501";"FLUOCINONIDE";"FLUOCINOLIDE|FLUOCINONIDE|FLUOCINONIDE EMULSIFIED BASE|LIDEX-E|Lidex|METOSYN|METOSYN FAPG|NSC-101791|Vanos";"Small molecule";"4.0";"494.53";"128";"316";"2.94";"99.13";"7";"1";"0";"3";"N";"0.60";"13.58";"None";"2.05";"2.05";"0";"MOL";"0";"35";"7";"1";"0";"494.2116";"1.90";"NEUTRAL";"C26H32F2O7";"CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C";"WJOHZNCJWYWUJD-IUGZLZTKSA-N"
"CHEMBL1200";"BENOXINATE";"Benoxinate|CONJUCAIN|DORSACAIN|MONOFREE OXYBUPROCAINE|OXYBUCAINE|OXYBUPROCAINE";"Small molecule";"4.0";"308.42";"18";"25";"2.95";"64.79";"5";"1";"0";"10";"N";"0.41";"None";"8.96";"3.05";"1.48";"1";"MOL";"0";"22";"5";"2";"0";"308.2100";"-0.84";"BASE";"C17H28N2O3";"CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N";"CMHHMUWAYWTMGS-UHFFFAOYSA-N"
"CHEMBL1201142";"RASAGILINE MESYLATE";"AGILECT|AZILECT|Azilect|RASAGILINE (AS MESILATE)|RASAGILINE MESILATE|RASAGILINE MESYLATE|RASAGLINE RATIOPHARM|TVP-1012";"Small molecule";"4.0";"267.35";"15";"34";"1.90";"12.03";"1";"1";"0";"2";"Y";"0.67";"None";"8.40";"2.30";"1.27";"1";"MOL";"0";"13";"1";"1";"0";"171.1048";"-0.63";"NEUTRAL";"C13H17NO3S";"C#CCN[C@@H]1CCc2ccccc21.CS(=O)(=O)O";"JDBJJCWRXSVHOQ-UTONKHPSSA-N"
"CHEMBL1448";"NICLOSAMIDE";"BAY 2353|BAY-2353|Ex A Lint|Lintex|NICLOSAMIDE|NICLOSAMIDE (ANHYDROUS)|NICLOSAMIDE ANHYDROUS|NICLOSAMIDE, ANHYDROUS|NICLOSAMIDUM ANHYDROUS|NSC-178296|Niclocide|Nicloside|WR 46234|YOMESAN";"Small molecule";"4.0";"327.12";"180";"726";"3.86";"92.47";"4";"2";"0";"3";"N";"0.66";"6.89";"None";"3.91";"3.29";"2";"MOL";"0";"21";"6";"2";"0";"325.9861";"-1.82";"NEUTRAL";"C13H8Cl2N2O4";"O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O";"RJMUSRYZPJIFPJ-UHFFFAOYSA-N"
"CHEMBL441";"THIOPENTAL";"THIOPENTAL|THIOPENTAL CIII|Thiopental";"Small molecule";"4.0";"242.34";"26";"83";"1.35";"58.20";"3";"2";"0";"4";"N";"0.58";"7.20";"None";"2.78";"2.38";"0";"MOL";"0";"16";"4";"2";"0";"242.1089";"0.02";"NEUTRAL";"C11H18N2O2S";"CCCC(C)C1(CC)C(=O)NC(=S)NC1=O";"IUJDSEJGGMCXSG-UHFFFAOYSA-N"
"CHEMBL1200885";"ALOSETRON HYDROCHLORIDE";"ALOSETRON HCL|ALOSETRON HYDROCHLORIDE|GR 68755C|GR-68755C|LOTRPNEX|Lotronex";"Small molecule";"4.0";"330.82";"19";"33";"2.41";"53.92";"3";"1";"0";"2";"Y";"0.79";"13.32";"6.81";"1.21";"1.12";"3";"MOL";"0";"22";"5";"1";"0";"294.1481";"-0.77";"NEUTRAL";"C17H19ClN4O";"Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O.Cl";"FNYQZOVOVDSGJH-UHFFFAOYSA-N"
"CHEMBL2107011";"OXYPERTINE";"Forit|INTEGRIN|OXIPERTINE|OXYPERTINE|WIN 18,501-2|WIN-18501-2|WIN-185012";"Small molecule";"4.0";"379.50";"3";"21";"3.86";"40.73";"4";"1";"0";"6";"N";"0.71";"None";"8.51";"3.92";"2.79";"3";"MOL";"0";"28";"5";"1";"0";"379.2260";"-0.98";"BASE";"C23H29N3O2";"COc1cc2[nH]c(C)c(CCN3CCN(c4ccccc4)CC3)c2cc1OC";"XCWPUUGSGHNIDZ-UHFFFAOYSA-N"
"CHEMBL267894";"AMOBARBITAL";"AMOBARBITAL|AMOBARBITAL CII|AMYLOBARBITONE|Amytal|ISOMYTAL|NSC-10815|PENTYMAL";"Small molecule";"4.0";"226.28";"116";"293";"1.18";"75.27";"3";"2";"0";"4";"N";"0.71";"7.48";"None";"1.89";"1.64";"0";"MOL";"0";"16";"5";"2";"0";"226.1317";"0.31";"NEUTRAL";"C11H18N2O3";"CCC1(CCC(C)C)C(=O)NC(=O)NC1=O";"VIROVYVQCGLCII-UHFFFAOYSA-N"
"CHEMBL706";"CETYL ALCOHOL";"ALCOHOL CETYLICUS|C12-16 ALCOHOLS|CETANOL|CETYL ALCHOL|CETYL ALCOHOL|Cetyl Alcohol|FATTY ALCOHOLS(C12-16)|FEMA NO. 2554|HEXADECANOL|N-1-HEXADECANOL|N-HEXADECANOL|NSC-4194|PALMITIC ALCOHOL";"Small molecule";"4.0";"242.45";"15";"63";"5.46";"20.23";"1";"1";"1";"14";"N";"0.40";"None";"None";"6.14";"6.14";"0";"MOL";"0";"17";"1";"1";"1";"242.2610";"0.44";"NEUTRAL";"C16H34O";"CCCCCCCCCCCCCCCCO";"BXWNKGSJHAJOGX-UHFFFAOYSA-N"
"CHEMBL1556";"INOSINE";"HYPOXANTHINE RIBOSIDE|HYPOXANTHOSINE|INO-1001|INOSINE|INOTIN|NSC-20262";"Small molecule";"3.0";"268.23";"36";"59";"-2.27";"133.49";"8";"4";"0";"2";"N";"0.48";"8.93";"0.58";"-2.48";"-2.49";"2";"MOL";"0";"19";"9";"4";"0";"268.0808";"1.19";"NEUTRAL";"C10H12N4O5";"O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O";"UGQMRVRMYYASKQ-KQYNXXCUSA-N"
"CHEMBL1200988";"METHANTHELINE BROMIDE";"Banthine|DIXAMONE BROMIDE|METHANTHELINE BROMIDE|METHANTHELINIUM BROMIDE|NSC-32145|VAGANTIN";"Small molecule";"4.0";"420.35";"9";"17";"3.95";"35.53";"3";"0";"0";"6";"N";"0.59";"None";"None";"-0.47";"-0.47";"2";"MOL";"0";"25";"4";"0";"0";"340.1907";"-0.03";"NEUTRAL";"C21H26BrNO3";"CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21.[Br-]";"PQMWYJDJHJQZDE-UHFFFAOYSA-M"
"CHEMBL1200482";"CEFOPERAZONE SODIUM";"CEFOPERAZONE (AS SODIUM)|CEFOPERAZONE SODIUM|CEFOPERAZONE SODIUM SALT|CP-52,640-2|CP-52640-2|CP-526402|Cefobid|Cefobis|NSC-758173|SODIUM CEFOPERAZONE|T-1551";"Small molecule";"4.0";"667.66";"7";"26";"-1.11";"220.26";"13";"4";"2";"9";"N";"0.14";"3.19";"None";"-0.90";"-4.35";"2";"MOL";"0";"44";"17";"4";"2";"645.1424";"-0.92";"ACID";"C25H26N9NaO8S2";"CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O.[Na+]";"NCFTXMQPRQZFMZ-WERGMSTESA-M"
"CHEMBL1371770";"PIRIBEDIL";"ET-495|EU-4200|PIRIBEDIL|TRIVASTAL|TRIVASTAL LP";"Small molecule";"4.0";"298.35";"26";"76";"1.53";"50.72";"6";"0";"0";"3";"N";"0.86";"None";"6.73";"2.03";"1.95";"2";"MOL";"0";"22";"6";"0";"0";"298.1430";"-1.51";"NEUTRAL";"C16H18N4O2";"c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1";"OQDPVLVUJFGPGQ-UHFFFAOYSA-N"
"CHEMBL1455";"ALTRETAMINE";"ALTRETAMINE|HEXAMETHYLMELAMINE|HEXASTAT|Hexalen|NSC-13875";"Small molecule";"4.0";"210.28";"221";"902";"0.07";"48.39";"6";"0";"0";"3";"N";"0.70";"None";"8.75";"2.22";"0.94";"1";"MOL";"0";"15";"6";"0";"0";"210.1593";"-0.63";"BASE";"C9H18N6";"CN(C)c1nc(N(C)C)nc(N(C)C)n1";"UUVWYPNAQBNQJQ-UHFFFAOYSA-N"
"CHEMBL608";"PROBUCOL";"Bisbid|DH-581|LURSELLE|Lorelco|NSC-652160|NSC-86225|PROBUCOL|Probucol|Sinlestal";"Small molecule";"4.0";"516.86";"206";"980";"9.91";"40.46";"4";"2";"2";"4";"N";"0.31";"10.29";"None";"10.57";"10.57";"2";"MOL";"0";"35";"2";"2";"2";"516.3096";"0.17";"NEUTRAL";"C31H48O2S2";"CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1";"FYPMFJGVHOHGLL-UHFFFAOYSA-N"
"CHEMBL43452";"POMALIDOMIDE";"ACTIMID|CC-4047|IMID 3|IMID-3|IMNOVID|POMALIDOMIDE|POMALYST";"Small molecule";"4.0";"273.25";"50";"124";"-0.33";"109.57";"5";"2";"0";"1";"N";"0.54";"11.59";"1.56";"-0.16";"-0.16";"1";"MOL";"0";"20";"7";"3";"0";"273.0750";"-0.21";"NEUTRAL";"C13H11N3O4";"Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O";"UVSMNLNDYGZFPF-UHFFFAOYSA-N"
"CHEMBL501867";"VINCRISTINE SULFATE";"37231|KYOCRISTINE|Kyocristine|LILLY-37231|Leurocristine Sulfate|MARQIBO|MARQIBO KIT|NOVOPHARM|NSC-67574|Oncovin|VINCASAR PFS|VINCRISTINE SULFATE|VINCRISTINE SULFATE LIPOSOME|VINCRISTINE SULFATE PFS|VINCRISTINE SULPHATE|VINCRISTINI SULFAS|VINCRISUL|Vincasar|Vincrex";"Small molecule";"4.0";"923.05";"149";"512";"3.52";"171.17";"12";"3";"2";"8";"N";"0.13";"10.85";"8.66";"3.13";"1.14";"3";"MOL";"0";"60";"14";"3";"2";"824.3996";"1.47";"BASE";"C46H58N4O14S";"CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=S(=O)(O)O";"AQTQHPDCURKLKT-JKDPCDLQSA-N"
"CHEMBL3545396";"BMS-690514";"BMS 6690514|BMS 690514|BMS-690514";"Small molecule";"2.0";"368.44";"270";"289";"1.38";"100.94";"8";"3";"0";"5";"N";"0.63";"None";"9.51";"1.14";"-0.96";"3";"MOL";"0";"27";"8";"4";"0";"368.1961";"-1.12";"BASE";"C19H24N6O2";"COc1cccc(Nc2ncnn3ccc(CN4CC[C@@H](N)[C@H](O)C4)c23)c1";"CSGQVNMSRKWUSH-IAGOWNOFSA-N"
"CHEMBL1201035";"BIPERIDEN HYDROCHLORIDE";"AKINETON RET|AKINOPHYL|Akineton|BIPERIDEN HCL|BIPERIDEN HYDROCHLORIDE|BIPERIDENI HYDROCHLORIDUM|NSC-170950|NSC-84989|TASMOLIN";"Small molecule";"4.0";"347.93";"5";"20";"3.96";"23.47";"2";"1";"0";"5";"N";"0.83";"13.82";"9.30";"3.54";"1.64";"1";"MOL";"0";"23";"2";"1";"0";"311.2249";"-0.28";"BASE";"C21H30ClNO";"Cl.OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2";"RDNLAULGBSQZMP-UHFFFAOYSA-N"
"CHEMBL190";"THEOPHYLLINE";"ACCURBRON|AEROLATE|AEROLATE III|AEROLATE JR|AEROLATE SR|AQUAPHYLLIN|BRONKODYL|DIMETHYLXANTHINE|DOXOPHYLLINE METABOLITE M3|DURAPHYL|ELIXICON|ELIXOMIN|ELIXOPHYLLIN SR|Elixophyllin|LABID|LANOPHYLLIN|LASMA|NSC-2066|NSC-757346|NUELIN|NUELIN SA|NUELIN SA-250|PRO-VENT|QUIBRON-T|QUIBRON-T/SR|Quibron|Respbid|SLO-BID|SLO-PHYLLIN|SOMOPHYLLIN-CRT|SOMOPHYLLIN-T|SUSTAIRE|T-PHYL|THEO-DUR|THEOBID|THEOBID JR.|THEOCLEAR L.A.-130|THEOCLEAR L.A.-260|THEOCLEAR-100|THEOCLEAR-200|THEOCLEAR-80|THEOGRAD|THEOLAIR|THEOLIXIR|THEOPHYL|THEOPHYL-225|THEOPHYL-SR|THEOPHYLLINE|THEOPHYLLINE ANHYDROUS|THEOPHYLLINE MELTING POINT STANDARD|THEOPHYLLINE MONOHYDRATE|THEOPHYLLINE, ANHYDROUS|THEOPHYLLINE,ANHYDROUS|THEOPHYLLINE-SR|THEOVENT|Theo-24|Theochron|Theocin|Theolair-sr|Theophylline|UNI-DUR|UNIPHYLLIN CONTINUS|Uniphyl";"Small molecule";"4.0";"180.17";"287";"2924";"-1.04";"72.68";"5";"1";"0";"0";"N";"0.56";"7.82";"None";"-0.77";"-0.89";"2";"MOL";"0";"13";"6";"1";"0";"180.0647";"-0.75";"NEUTRAL";"C7H8N4O2";"Cn1c(=O)c2[nH]cnc2n(C)c1=O";"ZFXYFBGIUFBOJW-UHFFFAOYSA-N"
"CHEMBL1433";"DOXYCYCLINE ANHYDROUS";"ANHYDROUS DOXYCYCLINE|DOXYCYCLINE (ANHYDROUS)";"Small molecule";"4.0";"444.44";"252";"2129";"-0.35";"181.62";"9";"6";"1";"2";"N";"0.33";"2.92";"7.46";"-3.29";"-3.57";"1";"MOL";"0";"32";"10";"7";"1";"444.1533";"1.81";"ACID";"C22H24N2O8";"C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21";"JBIWCJUYHHGXTC-AKNGSSGZSA-N"
"CHEMBL38380";"FASUDIL";"AT 877|AT-877|FASUDIL|HA 1077|HA-1077|NSC-759827|ZK-258594";"Small molecule";"3.0";"291.38";"469";"1233";"1.22";"62.30";"4";"1";"0";"2";"N";"0.90";"None";"8.04";"0.32";"-0.40";"2";"MOL";"0";"20";"5";"1";"0";"291.1041";"-1.64";"NEUTRAL";"C14H17N3O2S";"O=S(=O)(c1cccc2cnccc12)N1CCCNCC1";"NGOGFTYYXHNFQH-UHFFFAOYSA-N"
"CHEMBL1021";"NEPAFENAC";"AHR-9434|AL-6515|ILEVRO|NEPAFENAC|Nevanac";"Small molecule";"4.0";"254.29";"7";"25";"1.53";"86.18";"3";"2";"0";"4";"N";"0.64";"None";"1.83";"2.08";"2.08";"2";"MOL";"0";"19";"4";"4";"0";"254.1055";"-0.54";"NEUTRAL";"C15H14N2O2";"NC(=O)Cc1cccc(C(=O)c2ccccc2)c1N";"QEFAQIPZVLVERP-UHFFFAOYSA-N"
"CHEMBL1091";"HYDROCORTISONE ACETATE";"BARQUINOL HC|CHLOROMYCETIN HYDROCORT|COLIFOAM|CORTIFOAM|CORTISOL 21-ACETATE|CORTUCID|Cortef Acetate|Cortril|DRICORT|EPIFOAM|FRAMYCORT|FUCIDIN H|GENTICIN HC|GENTISONE HC|GPPE EAR SUSP|GPPE EYE CRM|GPPE FOAM AERO|HC45 HYDROCORT|HEMSOL-HC|HEPACORT PLUS|HYDROCAL|HYDROCORTISONE 21-ACETATE|HYDROCORTISONE ACETATE|HYDROCORTISONI ACETAS|Hydrocortisone Acetate|Hydrocortone|LANACORT|MICORT-HC|NEO-CORTEF|NSC-741|ORABASE HCA";"Small molecule";"4.0";"404.50";"36";"67";"2.35";"100.90";"6";"2";"0";"3";"N";"0.70";"12.61";"None";"1.72";"1.72";"0";"MOL";"0";"29";"6";"2";"0";"404.2199";"2.17";"NEUTRAL";"C23H32O6";"CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C";"ALEXXDVDDISNDU-JZYPGELDSA-N"
"CHEMBL94394";"BUFEXAMAC";"Anderm|BUFEXAMAC|BUTOXYPHENYLACETHYDROXAMIC ACID|CP 1044 J3|CP-1044-J3|DURADERMAL|NSC-758153|Paraderm|Parfenac";"Small molecule";"4.0";"223.27";"42";"76";"1.91";"58.56";"3";"2";"0";"6";"N";"0.44";"8.86";"None";"1.97";"1.95";"1";"MOL";"0";"16";"4";"2";"0";"223.1208";"-0.61";"NEUTRAL";"C12H17NO3";"CCCCOc1ccc(CC(=O)NO)cc1";"MXJWRABVEGLYDG-UHFFFAOYSA-N"
"CHEMBL136800";"CX516";"AMPALEX|BDP 12|BDP-12|CX 516|CX-516|CX516";"Small molecule";"2.0";"241.29";"6";"15";"2.26";"46.09";"3";"0";"0";"1";"Y";"0.77";"None";"1.13";"1.45";"1.45";"2";"MOL";"0";"18";"4";"0";"0";"241.1215";"-1.52";"NEUTRAL";"C14H15N3O";"O=C(c1ccc2nccnc2c1)N1CCCCC1";"ANDGGVOPIJEHOF-UHFFFAOYSA-N"
"CHEMBL1673148";"BEPHENIUM HYDROXYNAPHTHOATE";"ALCOPAR|ALCOPARA|BEFEN|BEFENIOL|BEPHENAMINE HYDROXYNAPHTHOATE|BEPHENE OXINAPHTOATE|BEPHENII HYDROXYNAPHTHOAS|BEPHENIUM 3-HYDROXY-2-NAPHTHOATE|BEPHENIUM EMBONATE|BEPHENIUM HYDROXYNAPHTHOATE|DEBEFENIUM|FEDAL-UNCIN|FRANTIN|LECIBIS|NAFTAMON|NAPHTAMON|NAPHTAMONE|NEMEX|NSC-759245";"Small molecule";"4.0";"443.54";"4";"12";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"443.2097";"None";"None";"C28H29NO4";"C[N+](C)(CCOc1ccccc1)Cc1ccccc1.O=C([O-])c1cc2ccccc2cc1O";"PMPQCPQAHTXCDK-UHFFFAOYSA-M"
"CHEMBL229128";"MEPHENESIN";"CRESOXYDIOL|DECONTRACTYL|MEPHENESIN|NSC-25234|Tolserol";"Small molecule";"4.0";"182.22";"11";"24";"0.73";"49.69";"3";"2";"0";"4";"N";"0.72";"13.62";"None";"1.01";"1.01";"1";"MOL";"0";"13";"3";"2";"0";"182.0943";"-0.07";"NEUTRAL";"C10H14O3";"Cc1ccccc1OCC(O)CO";"JWDYCNIAQWPBHD-UHFFFAOYSA-N"
"CHEMBL1214598";"UMIFENOVIR";"ARBIDOL|UMIFENOVIR";"Small molecule";"3.0";"477.42";"29";"98";"5.18";"54.70";"6";"1";"1";"7";"N";"0.38";"6.01";"9.87";"3.75";"3.74";"3";"MOL";"0";"29";"5";"1";"1";"476.0769";"-0.63";"ZWITTERION";"C22H25BrN2O3S";"CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12";"KCFYEAOKVJSACF-UHFFFAOYSA-N"
"CHEMBL1703";"METFORMIN HYDROCHLORIDE";"APOPHAGE|BENOFOMIN|BOLAMYN SR|DIABEFAGOS|DIABEX|DIAGEMET XL|EX-404|EX404|Fortamet|GLUCAMET 500|GLUCAMET 850|GLUCAMINOL|GLUCIENT SR|GLUCOPHAGE SR|GLUCOPHAGE XR|GLYFORMIN|Glucophage|Glumetza|Janumet|LA-6023|LEDERMETIN|METABET SR|METFORMIN HCL|METFORMIN HYDROCHLORIDE|METSOL|MILFORM|NEODIPA|NSC-91485|ORABET|RIOMET ER|Riomet|SIAMFORMET|SUKKARTO SR|WALAPHAGE";"Small molecule";"4.0";"165.63";"32";"97";"-1.03";"88.99";"2";"4";"0";"0";"N";"0.25";"None";"12.33";"-0.92";"-5.62";"0";"MOL";"0";"9";"5";"5";"0";"129.1014";"0.07";"BASE";"C4H12ClN5";"CN(C)C(=N)NC(=N)N.Cl";"OETHQSJEHLVLGH-UHFFFAOYSA-N"
"CHEMBL1201098";"CEFOTETAN DISODIUM";"CEFOTETAN|CEFOTETAN DISODIUM|CEFOTETAN DISODIUM SALT|CEFOTETAN SODIUM|Cefotan|YM-09330|Yamatetan";"Small molecule";"4.0";"619.60";"";"";"-1.40";"219.93";"14";"4";"2";"9";"N";"0.07";"3.03";"None";"-0.38";"-7.10";"1";"MOL";"0";"36";"15";"5";"2";"575.0021";"-0.72";"ACID";"C17H15N7Na2O8S4";"CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)[O-])S2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]21.[Na+].[Na+]";"ZQQALMSFFARWPK-GLHLDKNHSA-L"
"CHEMBL1201161";"MAFENIDE ACETATE";"MAFENIDE ACETATE|Sulfamylon";"Small molecule";"4.0";"246.29";"17";"30";"-0.21";"86.18";"3";"2";"0";"2";"N";"0.67";"10.25";"9.04";"-0.52";"-1.96";"1";"MOL";"0";"12";"4";"4";"0";"186.0463";"-1.14";"BASE";"C9H14N2O4S";"CC(=O)O.NCc1ccc(S(N)(=O)=O)cc1";"UILOTUUZKGTYFQ-UHFFFAOYSA-N"
"CHEMBL1296";"CEFOTIAM";"ASPIL|CEFOTIAM|Cefotiam|Ceradon|J01DC07";"Small molecule";"4.0";"525.64";"13";"55";"-0.65";"172.46";"13";"3";"2";"10";"N";"0.26";"2.84";"8.34";"-3.09";"-3.11";"2";"MOL";"0";"34";"13";"4";"2";"525.1035";"-1.77";"ACID";"C18H23N9O4S3";"CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1";"QYQDKDWGWDOFFU-IUODEOHRSA-N"
"CHEMBL3185229";"MAGNESIUM CHLORIDE";"BISCHOFITE|BISCHOFITE (MGCL2.6H2O)|E-511|INS NO.511|INS-511|MAGNESIA MURIATICA|MAGNESIUM CHLORIDE|MAGNESIUM CHLORIDE HEXAHYDRATE|Magnogene|NSC-529832|POLYCATAN";"Small molecule";"4.0";"203.30";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"93.9227";"None";"None";"H12Cl2MgO6";"O.O.O.O.O.O.[Cl-].[Cl-].[Mg+2]";"DHRRIBDTHFBPNG-UHFFFAOYSA-L"
"CHEMBL1067";"LICARBAZEPINE";"10-hydroxy-carbamazepine|LICARBAZEPINE|Licarbazepine";"Small molecule";"3.0";"254.29";"11";"31";"2.49";"66.56";"2";"2";"0";"0";"N";"0.76";"None";"None";"1.73";"1.73";"2";"MOL";"0";"19";"4";"3";"0";"254.1055";"0.06";"NEUTRAL";"C15H14N2O2";"NC(=O)N1c2ccccc2CC(O)c2ccccc21";"BMPDWHIDQYTSHX-UHFFFAOYSA-N"
"CHEMBL3187812";"ILEPATRIL";"AVE-7688|AVE7688|ILEPATRIL";"Small molecule";"2.0";"432.54";"";"";"2.54";"103.78";"5";"2";"0";"5";"N";"0.74";"3.60";"None";"2.41";"-0.93";"1";"MOL";"0";"30";"7";"2";"0";"432.1719";"-0.16";"ACID";"C22H28N2O5S";"CC(=O)S[C@H](C(=O)N[C@H]1Cc2ccccc2[C@H]2CCC[C@@H](C(=O)O)N2C1=O)C(C)C";"FXKFFTMLFPWYFH-RDGPPVDQSA-N"
"CHEMBL76";"CHLOROQUINE";"Aralen|CHLOROCHINE|CHLOROQUINE|Chloroquine|NSC-187208";"Small molecule";"4.0";"319.88";"260";"5172";"4.81";"28.16";"3";"1";"0";"8";"N";"0.76";"None";"10.32";"3.93";"0.88";"2";"MOL";"0";"22";"3";"1";"0";"319.1815";"-1.27";"BASE";"C18H26ClN3";"CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12";"WHTVZRBIWZFKQO-UHFFFAOYSA-N"
"CHEMBL70418";"CLOBAZAM";"CLOBAZAM|COLBAZAM|FRISIUM|H 4723|H-4723|HR 376|HR-376|LM 2717|LM-2717|MYSTAN|NSC-336279|ONFI|PERIZAM|SYMPAZAN|TAPCLOB|URBADAN|Urbanyl";"Small molecule";"4.0";"300.75";"13";"58";"3.37";"40.62";"2";"0";"0";"1";"N";"0.76";"5.82";"None";"2.55";"0.97";"2";"MOL";"0";"21";"4";"0";"0";"300.0666";"-1.10";"ACID";"C16H13ClN2O2";"CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21";"CXOXHMZGEKVPMT-UHFFFAOYSA-N"
"CHEMBL1893913";"IODOCARB";"IODOCARB";"Small molecule";"2.0";"281.09";"14";"22";"1.91";"38.33";"2";"1";"0";"4";"N";"0.49";"None";"None";"2.54";"2.54";"0";"MOL";"0";"12";"3";"1";"0";"280.9913";"-0.62";"NEUTRAL";"C8H12INO2";"CCCCNC(=O)OCC#CI";"WYVVKGNFXHOCQV-UHFFFAOYSA-N"
"CHEMBL4297305";"NB-001";"HTS-09836|NB-001|NB001";"Small molecule";"3.0";"264.33";"1";"1";"0.16";"101.88";"7";"3";"0";"8";"N";"0.59";"None";"10.25";"-0.34";"-3.04";"2";"MOL";"0";"19";"7";"4";"0";"264.1699";"-0.48";"BASE";"C12H20N6O";"Nc1ncnc2c1ncn2CCNCCCCCO";"CVPTTZZCRDVGSU-UHFFFAOYSA-N"
"CHEMBL3833315";"ALUMINUM PHOSPHATE";"ALUMINIUM PHOSPHATE|ALUMINIUM PHOSPHATE GEL|ALUMINUM PHOSPHATE|ALUMINUM PHOSPHATE GEL|Phosphaljel";"Small molecule";"2.0";"121.95";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"121.9350";"None";"None";"AlO4P";"O=P([O-])([O-])[O-].[Al+3]";"ILRRQNADMUWWFW-UHFFFAOYSA-K"
"CHEMBL2105006";"IODOL";"IODOL|IODOPYRROLE|NSC-36714";"Small molecule";"3.0";"570.67";"";"";"3.43";"15.79";"0";"1";"1";"0";"N";"0.46";"10.96";"None";"4.78";"4.78";"1";"MOL";"0";"9";"1";"1";"1";"570.6288";"-0.17";"NEUTRAL";"C4HI4N";"Ic1[nH]c(I)c(I)c1I";"VJOVAKSZILJDBB-UHFFFAOYSA-N"
"CHEMBL3989480";"MAGNESIUM CITRATE";"CITRAMAG|CITRIC ACID, MAGNESIUM SALT (2:3)|MAG CIT|MAG DIASPORAL 300|MAGCIT|MAGNESIUM CITRATE|NSC-83517";"Small molecule";"4.0";"451.11";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"449.9622";"None";"None";"C12H10Mg3O14";"O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Mg+2].[Mg+2].[Mg+2]";"PLSARIKBYIPYPF-UHFFFAOYSA-H"
"CHEMBL1201124";"KETOROLAC TROMETHAMINE";"ACULAR LS|ACULAR PRESERVATIVE FREE|ACUVAIL|Acular|DOLAC|KETOROLAC TROMETAMOL|KETOROLAC TROMETHAMINE|LIXIDOL|NSC-758637|SPRIX|TARASYN|Toradol";"Small molecule";"4.0";"376.41";"26";"44";"2.29";"59.30";"3";"1";"0";"3";"Y";"0.86";"3.84";"None";"2.28";"-0.96";"2";"MOL";"0";"19";"4";"1";"0";"255.0895";"-0.45";"ACID";"C19H24N2O6";"NC(CO)(CO)CO.O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O";"BWHLPLXXIDYSNW-UHFFFAOYSA-N"
"CHEMBL1186894";"AMRUBICIN";"AMRUBICIN";"Small molecule";"3.0";"483.47";"4";"12";"0.63";"176.61";"10";"5";"0";"3";"N";"0.33";"8.10";"7.02";"1.74";"1.81";"2";"MOL";"0";"35";"10";"6";"1";"483.1529";"1.51";"NEUTRAL";"C25H25NO9";"CC(=O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](O)[C@H](O)CO2)C1)C(=O)c1ccccc1C3=O";"VJZITPJGSQKZMX-XDPRQOKASA-N"
"CHEMBL1707454";"SCARLET RED";"AKA501|BIEBRICH SCARLET RED|C.I. 26105|C.I. SOLVENT RED 24|CI 26105|CI-26105|GRASAL BRILLIANT RED B|NSC-10472|SCARLET RED|SOLVENT RED 24|SOLVENT RED 24 (SCARLET RED)|SUDAN IV";"Small molecule";"2.0";"380.45";"55";"55";"7.99";"69.67";"5";"1";"1";"4";"N";"0.36";"11.34";"0.43";"8.50";"8.50";"4";"MOL";"0";"29";"5";"1";"1";"380.1637";"-0.62";"NEUTRAL";"C24H20N4O";"Cc1ccccc1/N=N/c1ccc(/N=N/c2c(O)ccc3ccccc23)c(C)c1";"RCTGMCJBQGBLKT-PAMTUDGESA-N"
"CHEMBL1200322";"ESCITALOPRAM OXALATE";"CITALOPRAM OXALATE, (S)-|ESCITALOPRAM (AS OXALATE)|ESCITALOPRAM OXALATE|LU 26-054-0|LU-26-054-0|LU-26-054-O|Lexapro|NSC-758934";"Small molecule";"4.0";"414.43";"30";"49";"3.81";"36.26";"3";"0";"0";"5";"N";"0.84";"None";"9.78";"3.76";"1.41";"2";"MOL";"0";"24";"3";"0";"0";"324.1638";"-0.47";"BASE";"C22H23FN2O5";"CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.O=C(O)C(=O)O";"KTGRHKOEFSJQNS-BDQAORGHSA-N"
"CHEMBL230006";"ENOXOLONE";"ENOXOLONE|GLYCYRRHETIC ACID|NSC-35347|NSC-35350|RHETINIC ACID|URALENIC ACID";"Small molecule";"2.0";"470.69";"139";"457";"6.41";"74.60";"3";"2";"1";"1";"N";"0.46";"4.44";"None";"6.03";"3.18";"0";"MOL";"0";"34";"4";"2";"1";"470.3396";"3.18";"ACID";"C30H46O4";"CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12";"MPDGHEJMBKOTSU-YKLVYJNSSA-N"
"CHEMBL1201066";"VENLAFAXINE HYDROCHLORIDE";"EFFEXOR XR|Effexor|NSC-745751|VENLAFAXINE (AS HYDROCHLORIDE)|VENLAFAXINE HCL|VENLAFAXINE HYDROCHLORIDE|WY-45,030|WY-45030";"Small molecule";"4.0";"313.87";"21";"59";"3.04";"32.70";"3";"1";"0";"5";"N";"0.90";"None";"8.91";"2.74";"1.22";"1";"MOL";"0";"20";"3";"1";"0";"277.2042";"0.13";"BASE";"C17H28ClNO2";"COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.Cl";"QYRYFNHXARDNFZ-UHFFFAOYSA-N"
"CHEMBL803";"CYTARABINE";"ALEXAN|ALEXAN 100|ARA-C|ARA-CYTIDINE|ARABINOCYTOSINE|ARABINOSYL CYTOSINE|ARACYTIDINE|ARACYTIN|ARACYTINE|CYTARABINE|CYTARABINE LIPOSOME|CYTARABINOSIDE|CYTARABINUM|CYTOSAR|CYTOSAR-U|DEPOCYTE|Depocyt|NSC-287459|SPONGOCYTIDINE|Tarabine PFS|U 19920A|U-19,920|U-19920";"Small molecule";"4.0";"243.22";"851";"2380";"-2.56";"130.83";"8";"4";"0";"2";"N";"0.45";"12.55";"None";"-2.80";"-2.80";"1";"MOL";"0";"17";"8";"5";"0";"243.0855";"1.65";"NEUTRAL";"C9H13N3O5";"Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1";"UHDGCWIWMRVCDJ-CCXZUQQUSA-N"
"CHEMBL100259";"URIDINE";"1-.BETA.-D-RIBOFURANOSYLURACIL|NSC-20256|URACIL RIBOSIDE|URIDINE";"Small molecule";"3.0";"244.20";"38";"79";"-2.85";"124.78";"7";"4";"0";"2";"N";"0.44";"9.70";"None";"-2.42";"-2.42";"1";"MOL";"0";"17";"8";"4";"0";"244.0695";"1.49";"NEUTRAL";"C9H12N2O6";"O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1";"DRTQHJPVMGBUCF-XVFCMESISA-N"
"CHEMBL1289";"HALOPROGIN";"HALOPROGIN|Halotex|M-1028|MYCANDEN|NSC-100071";"Small molecule";"4.0";"361.39";"127";"310";"4.42";"9.23";"1";"0";"0";"2";"N";"0.43";"None";"None";"4.85";"4.85";"1";"MOL";"0";"14";"1";"0";"0";"359.8372";"-1.03";"NEUTRAL";"C9H4Cl3IO";"Clc1cc(Cl)c(OCC#CI)cc1Cl";"CTETYYAZBPJBHE-UHFFFAOYSA-N"
"CHEMBL1256987";"FUSIDATE SODIUM";"FUCIDIN|FUCIDIN LEO|FUSIDATE SODIUM|FUSIDIC ACID SODIUM SALT|FUSIDIC ACID, SODIUM SALT|Fucidine|Fusidic Acid Sodium|SODIUM FUSIDATE|SQ 16360|SQ-16360|ZN-6";"Small molecule";"4.0";"538.70";"5";"15";"5.67";"104.06";"5";"3";"2";"5";"N";"0.25";"4.46";"None";"4.42";"1.58";"0";"MOL";"0";"37";"6";"3";"2";"516.3451";"3.08";"ACID";"C31H47NaO6";"CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)[O-].[Na+]";"HJHVQCXHVMGZNC-JCJNLNMISA-M"
"CHEMBL1200709";"CROTAMITON";"CROTAMITON|Crotan|Eurax|N-ETHYL-O-CROTONOTOLUIDIDE|N-ETHYLCROTONO-O-TOLUIDIDE|NSC-758951";"Small molecule";"4.0";"203.28";"118";"627";"2.92";"20.31";"1";"0";"0";"3";"Y";"0.69";"None";"None";"3.09";"3.09";"1";"MOL";"0";"15";"2";"0";"0";"203.1310";"-1.14";"NEUTRAL";"C13H17NO";"C/C=C/C(=O)N(CC)c1ccccc1C";"DNTGGZPQPQTDQF-XBXARRHUSA-N"
"CHEMBL2105348";"RANIMUSTINE";"CYMERIN|NSC-270516|RANIMUSTINE";"Small molecule";"3.0";"327.72";"";"";"-1.63";"140.92";"8";"4";"0";"6";"N";"0.26";"12.20";"None";"-1.41";"-1.41";"0";"MOL";"0";"21";"10";"4";"0";"327.0833";"1.01";"NEUTRAL";"C10H18ClN3O7";"CO[C@H]1O[C@H](CNC(=O)N(CCCl)N=O)[C@@H](O)[C@H](O)[C@H]1O";"AHHFEZNOXOZZQA-ZEBDFXRSSA-N"
"CHEMBL858";"EDETIC ACID";"EDETIC ACID|EDTA|ETHYLENEBIS(IMINODIACETIC ACID)|Edetate|Edetic Acid|Versene Acid";"Small molecule";"3.0";"292.24";"44";"182";"-2.07";"155.68";"6";"4";"0";"11";"N";"0.33";"0.33";"10.62";"-4.92";"-14.73";"0";"MOL";"0";"20";"10";"4";"0";"292.0907";"-0.35";"ZWITTERION";"C10H16N2O8";"O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O";"KCXVZYZYPLLWCC-UHFFFAOYSA-N"
"CHEMBL1266";"TETRAHYDROZOLINE";"CALTHEON|TETRAHYDROZOLINE|TETRYZOLINE|Tetrahydrozoline|Tyzine";"Small molecule";"4.0";"200.28";"14";"36";"2.11";"24.39";"2";"1";"0";"1";"Y";"0.74";"None";"10.17";"2.24";"-0.02";"1";"MOL";"0";"15";"2";"1";"0";"200.1313";"-0.03";"BASE";"C13H16N2";"c1ccc2c(c1)CCCC2C1=NCCN1";"BYJAVTDNIXVSPW-UHFFFAOYSA-N"
"CHEMBL3678958";"SKLB1028";"SKLB1028";"Small molecule";"3.0";"443.56";"2";"4";"4.04";"87.03";"9";"2";"0";"6";"N";"0.46";"None";"7.96";"3.68";"3.01";"4";"MOL";"0";"33";"9";"2";"0";"443.2546";"-1.61";"NEUTRAL";"C24H29N9";"CC(C)n1c(Nc2cccnc2)nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21";"WSOHOUHPUOAXIN-UHFFFAOYSA-N"
"CHEMBL219586";"GW590735";"GW-590735|GW590735";"Small molecule";"2.0";"478.49";"11";"66";"5.31";"88.52";"5";"2";"1";"7";"N";"0.48";"3.78";"0.93";"4.92";"1.65";"3";"MOL";"0";"33";"6";"2";"1";"478.1174";"-1.54";"ACID";"C23H21F3N2O4S";"Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1";"ILUPZUOBHCUBKB-UHFFFAOYSA-N"
"CHEMBL3989822";"POTASSIUM CITRATE";"CYMACLEAR|EFFERCITRATE|K-CIT-V|KALII CITRAS|POT CIT|POT CIT EFF|POTASSIUM CITRATE|UROCIT-K 5MEQ|Urocit-K";"Small molecule";"4.0";"324.41";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"305.8946";"None";"None";"C6H7K3O8";"O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[K+].[K+].[K+]";"PJAHUDTUZRZBKM-UHFFFAOYSA-K"
"CHEMBL1364551";"MINAPRINE HYDROCHLORIDE";"30038-CB|30038CB|CANTOR|MINAPRINE DIHYDROCHLORIDE|MINAPRINE HCL|MINAPRINE HYDROCHLORIDE|NSC-305742";"Small molecule";"4.0";"371.31";"4";"8";"2.20";"50.28";"5";"1";"0";"5";"N";"0.92";"None";"6.28";"2.19";"2.16";"2";"MOL";"0";"22";"5";"1";"0";"298.1794";"-1.77";"NEUTRAL";"C17H24Cl2N4O";"Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1.Cl.Cl";"GNUCGROXDZMCJI-UHFFFAOYSA-N"
"CHEMBL582857";"NELIVAPTAN";"NELIVAPTAN|Nelivaptan|SR-149415|SSR-149,415|SSR-149415|SSR149415";"Small molecule";"2.0";"630.12";"37";"99";"2.87";"125.92";"9";"1";"1";"8";"N";"0.40";"None";"3.86";"2.69";"2.69";"3";"MOL";"0";"43";"11";"1";"2";"629.1599";"-0.63";"NEUTRAL";"C30H32ClN3O8S";"COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3ccccc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1";"NJXZWIIMWNEOGJ-WEWKHQNJSA-N"
"CHEMBL1689";"TOLAZOLINE HYDROCHLORIDE";"BENZAZOLINE HYDROCHLORIDE|Benzidazol|NSC-757353|PRISCOL|Priscoline|TCMDC-125842|TOLAZOLINE HCL|TOLAZOLINE HYDROCHLORIDE|Tolazoline Hydrochloride";"Small molecule";"4.0";"196.68";"19";"35";"1.23";"24.39";"2";"1";"0";"2";"Y";"0.69";"None";"10.25";"1.20";"-1.08";"1";"MOL";"0";"12";"2";"1";"0";"160.1000";"-0.18";"BASE";"C10H13ClN2";"Cl.c1ccc(CC2=NCCN2)cc1";"RHTNTTODYGNRSP-UHFFFAOYSA-N"
"CHEMBL383322";"RESIQUIMOD";"CD-11301|CD11301|R-848|RESIQUIMOD|S-28463";"Small molecule";"2.0";"314.39";"30";"158";"2.47";"86.19";"6";"2";"0";"5";"N";"0.76";"None";"4.83";"1.72";"1.72";"3";"MOL";"0";"23";"6";"3";"0";"314.1743";"-0.62";"NEUTRAL";"C17H22N4O2";"CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O";"BXNMTOQRYBFHNZ-UHFFFAOYSA-N"
"CHEMBL2096646";"AMINOSALICYLATE SODIUM";"AMINACYL|AMINOSALICYLATE SODIUM|AMINOSALYLE SODIUM|Aminosalicylate sodium|NEMASOL SODIUM|NSC-755862|P.A.S. SODIUM|PARA-AMINOSODIUM SALICYLATE|PARAMISAN SODIUM|PAS-C|PASALON|Parasal Sodium|SODIUM AMINOSALICYLATE|SODIUM P.A.S.|Sodium Aminosalicylate|Teebacin";"Small molecule";"4.0";"211.15";"4";"6";"0.67";"83.55";"3";"3";"0";"1";"N";"0.52";"3.68";"2.19";"0.83";"-2.23";"1";"MOL";"0";"11";"4";"4";"0";"153.0426";"0.24";"ACID";"C7H10NNaO5";"Nc1ccc(C(=O)[O-])c(O)c1.O.O.[Na+]";"GMUQJDAYXZXBOT-UHFFFAOYSA-M"
"CHEMBL1200523";"CEFAZOLIN SODIUM";"46083|Ancef|CEFACIDAL|CEFAMEDIN|CEFAMEZIN|CEFAZIL|CEFAZOLIN AND DEXTROSE|CEFAZOLIN INJECTION|CEFAZOLIN SODIUM|CEFAZOLIN SODIUM SALT|Cefazil|Cephazolin|GRAMAXIN|Kefzol|NSC-291561|SK&F 41558|TOTACEF|Zolicef";"Small molecule";"4.0";"476.50";"28";"41";"-0.64";"156.09";"12";"2";"1";"7";"N";"0.41";"2.84";"0.26";"-1.52";"-5.01";"2";"MOL";"0";"29";"12";"2";"1";"454.0300";"-1.85";"ACID";"C14H13N8NaO4S3";"Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1.[Na+]";"FLKYBGKDCCEQQM-WYUVZMMLSA-M"
"CHEMBL295124";"BERBERINE";"BERBERICINE|BERBERIN|BERBERINE|BERBERONE|MAJARINE|THALSINE|UMBELLATIN|UMBELLATINE";"Small molecule";"3.0";"336.37";"106";"558";"3.10";"40.80";"4";"0";"0";"2";"N";"0.67";"None";"None";"-1.28";"-1.28";"3";"MOL";"0";"25";"5";"0";"0";"336.1230";"1.30";"NEUTRAL";"C20H18NO4+";"COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2";"YBHILYKTIRIUTE-UHFFFAOYSA-N"
"CHEMBL1200822";"FLECAINIDE ACETATE";"FLECAINIDE ACETATE|FLECAINIDE MONOACETATE|Tambocor";"Small molecule";"4.0";"474.40";"17";"32";"3.44";"59.59";"4";"2";"0";"7";"N";"0.67";"13.68";"9.62";"3.19";"1.01";"1";"MOL";"0";"28";"5";"2";"0";"414.1378";"-0.90";"BASE";"C19H24F6N2O5";"CC(=O)O.O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F";"RKXNZRPQSOPPRN-UHFFFAOYSA-N"
"CHEMBL397420";"ACENOCOUMAROL";"ACENOCOUMARIN|ACENOCOUMAROL|MINI-SINTROM|NICOUMALONE|NSC-760052|SINTHROME";"Small molecule";"4.0";"353.33";"18";"55";"3.52";"110.65";"6";"1";"0";"5";"N";"0.43";"5.09";"None";"2.68";"0.49";"3";"MOL";"0";"26";"7";"1";"0";"353.0899";"-0.07";"ACID";"C19H15NO6";"CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O";"VABCILAOYCMVPS-UHFFFAOYSA-N"
"CHEMBL862";"GUANFACINE";"GUANFACINE|Guanfacine|INTUNIV|NSC-759121|Tenex";"Small molecule";"4.0";"246.10";"130";"373";"1.55";"78.97";"2";"3";"0";"2";"N";"0.55";"11.64";"8.65";"1.74";"0.49";"1";"MOL";"0";"15";"4";"4";"0";"245.0123";"-1.12";"BASE";"C9H9Cl2N3O";"N=C(N)NC(=O)Cc1c(Cl)cccc1Cl";"INJOMKTZOLKMBF-UHFFFAOYSA-N"
"CHEMBL1568057";"METAPROTERENOL SULFATE";"ALUPENT OBSTETRIC|Alupent|METAPROTERENOL SULFATE|METAPROTERENOL SULPHATE|ORCIPRENALINE SULFATE|ORCIPRENALINE SULPHATE|Prometa|TH-152";"Small molecule";"4.0";"520.60";"7";"12";"1.13";"72.72";"4";"4";"0";"4";"N";"0.60";"8.84";"9.70";"0.21";"-0.94";"1";"MOL";"0";"15";"4";"4";"0";"211.1208";"0.55";"BASE";"C22H36N2O10S";"CC(C)NCC(O)c1cc(O)cc(O)c1.CC(C)NCC(O)c1cc(O)cc(O)c1.O=S(=O)(O)O";"MKFFGUZYVNDHIH-UHFFFAOYSA-N"
"CHEMBL515914";"AZARIBINE";"AZARIBINE|CB 304|CB-304|NSC-67239|Triazure";"Small molecule";"4.0";"371.30";"124";"513";"-1.74";"155.88";"11";"1";"1";"5";"N";"0.47";"6.78";"None";"-1.07";"-1.76";"1";"MOL";"0";"26";"12";"1";"1";"371.0965";"0.70";"NEUTRAL";"C14H17N3O9";"CC(=O)OC[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O";"QQOBRRFOVWGIMD-OJAKKHQRSA-N"
"CHEMBL305187";"IFENPRODIL";"IFENPRODIL|IFENPRODIL HEMITARTRATE|IFENPRODIL TARTRATE|NP-120|RC 61-91|RC-61-91|VADILEX";"Small molecule";"4.0";"325.45";"51";"190";"3.77";"43.70";"3";"2";"0";"5";"N";"0.88";"9.67";"9.03";"3.57";"2.30";"2";"MOL";"0";"24";"3";"2";"0";"325.2042";"0.06";"BASE";"C21H27NO2";"CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1";"UYNVMODNBIQBMV-UHFFFAOYSA-N"
"CHEMBL316561";"PROGLUMIDE";"BINOSIDE|CR-242|DL-PROGLUMIDE|GASTROTOPIC|MIDELID|MILID|NSC-757841|Nulsa|PROGLUMIDE|PROMID|ULCUTIN|W-5219|XYLAMIDE";"Small molecule";"4.0";"334.42";"124";"566";"2.30";"86.71";"3";"2";"0";"10";"N";"0.69";"4.42";"None";"2.14";"-0.73";"1";"MOL";"0";"24";"6";"2";"0";"334.1893";"-0.65";"ACID";"C18H26N2O4";"CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1";"DGMKFQYCZXERLX-UHFFFAOYSA-N"
"CHEMBL538943";"VINORELBINE TARTRATE";"LIPOSOMAL VINORELBINE TARTRATE|Navelbine|TLC-178|TLC178|VINORELBINE (AS TARTRATE)|VINORELBINE DITARTRATE|VINORELBINE LIPOSOMAL|VINORELBINE TARTRATE|VINORELBINE TARTRATE (1:2)|Vinorelbine Ditartarate";"Small molecule";"4.0";"1079.12";"10";"1550";"4.75";"133.87";"11";"2";"2";"7";"N";"0.20";"10.87";"8.66";"4.65";"2.86";"3";"MOL";"0";"57";"12";"2";"2";"778.3942";"1.55";"BASE";"C53H66N4O20";"CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O";"CILBMBUYJCWATM-UDRBCWGGSA-N"
"CHEMBL225071";"RALTITREXED";"RALTITREXED|Tomudex|ZD-16|ZD-1694|ZD1694";"Small molecule";"4.0";"458.50";"100";"272";"1.98";"152.69";"7";"4";"0";"9";"N";"0.38";"3.72";"1.24";"1.97";"-4.21";"3";"MOL";"0";"32";"10";"4";"0";"458.1260";"-0.78";"ACID";"C21H22N4O6S";"Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)ccc2[nH]1";"IVTVGDXNLFLDRM-HNNXBMFYSA-N"
"CHEMBL1256723";"DOXYCYCLINE HYDROCHLORIDE";"DOXYCYCLINE HCL|DOXYCYCLINE HYDROCHLORIDE|NSC-756751";"Small molecule";"3.0";"480.90";"23";"43";"-0.35";"181.62";"9";"6";"1";"2";"N";"0.33";"2.92";"7.46";"-3.29";"-3.57";"1";"MOL";"0";"32";"10";"7";"1";"444.1533";"1.81";"ACID";"C22H25ClN2O8";"C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.Cl";"RUYHIJHUVHIMIR-CVHRZJFOSA-N"
"CHEMBL666";"FOSCARNET";"Dihydroxyphosphinecarboxylic Acid Oxide|FOSCARNET|Foscarnet|J05AD01";"Small molecule";"4.0";"126.00";"149";"807";"-0.16";"94.83";"2";"3";"0";"1";"N";"0.42";"-0.10";"None";"-0.83";"-7.58";"0";"MOL";"0";"7";"5";"3";"0";"125.9718";"0.92";"ACID";"CH3O5P";"O=C(O)P(=O)(O)O";"ZJAOAACCNHFJAH-UHFFFAOYSA-N"
"CHEMBL496634";"DOCOSAPENTAENOIC ACID";"DOCOSAPENTAENOIC ACID";"Small molecule";"2.0";"330.51";"6";"8";"6.77";"37.30";"1";"1";"1";"15";"N";"0.27";"4.96";"None";"7.11";"4.70";"0";"MOL";"0";"24";"2";"1";"1";"330.2559";"1.13";"ACID";"C22H34O2";"CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O";"YUFFSWGQGVEMMI-JLNKQSITSA-N"
"CHEMBL4297849";"BAMOCAFTOR";"BAMOCAFTOR|VX-659|VX659";"Small molecule";"3.0";"591.66";"";"";"5.12";"106.42";"8";"1";"2";"9";"N";"0.37";"4.21";"1.31";"6.30";"5.36";"3";"MOL";"0";"41";"9";"1";"2";"591.2127";"-0.96";"ACID";"C28H32F3N5O4S";"C[C@@H]1CN(c2nc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)ccc2C(=O)NS(=O)(=O)c2ccccc2)C(C)(C)C1";"IGEOJNMYRZUKIK-IBGZPJMESA-N"
"CHEMBL2107830";"EMPAGLIFLOZIN";"BI 10773|BI-10773|BI10773|EMPAGLIFLOZIN|JARDIANCE";"Small molecule";"4.0";"450.92";"5";"19";"1.61";"108.61";"7";"4";"0";"6";"N";"0.53";"12.57";"None";"1.66";"1.66";"2";"MOL";"0";"31";"7";"4";"0";"450.1445";"0.89";"NEUTRAL";"C23H27ClO7";"OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O";"OBWASQILIWPZMG-QZMOQZSNSA-N"
"CHEMBL1200521";"ALMOTRIPTAN MALATE";"ALMOGRAN|ALMOTRIPTAN D,L-HYDROGENMALATE|ALMOTRIPTAN MALATE|ALMOTRIPTAN MALEATE|Axert|LAS 31416 D,L-MALATE ACID|LAS-31416|LAS-31416 D,L-MALATE ACID|LAS-31416-D,L-MALATE-ACID|PNU-180638E";"Small molecule";"4.0";"469.56";"2";"4";"2.20";"56.41";"3";"1";"0";"6";"N";"0.88";"None";"9.55";"1.52";"-0.61";"2";"MOL";"0";"23";"5";"1";"0";"335.1667";"-1.25";"BASE";"C21H31N3O7S";"CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12.O=C(O)CC(O)C(=O)O";"QHATUKWEVNMHRY-UHFFFAOYSA-N"
"CHEMBL709";"ALFUZOSIN";"ALFUZOSIN|Alfuzosin|NSC-760065|Uroxatral";"Small molecule";"4.0";"389.46";"45";"125";"1.35";"111.83";"8";"2";"0";"8";"N";"0.65";"None";"7.30";"1.19";"0.94";"2";"MOL";"0";"28";"9";"3";"0";"389.2063";"-0.80";"NEUTRAL";"C19H27N5O4";"COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC";"WNMJYKCGWZFFKR-UHFFFAOYSA-N"
"CHEMBL61593";"CYCLOTHIAZIDE";"35483|Anhydron|CYCLOTHIAZIDE|FLUIDIL|NSC-758431";"Small molecule";"4.0";"389.89";"33";"121";"1.23";"118.36";"5";"3";"0";"2";"N";"0.66";"9.06";"None";"0.94";"0.94";"1";"MOL";"0";"24";"7";"4";"0";"389.0271";"-0.67";"NEUTRAL";"C14H16ClN3O4S2";"NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O";"BOCUKUHCLICSIY-UHFFFAOYSA-N"
"CHEMBL1200503";"BROMOCRIPTINE MESYLATE";"2-BROMOERGOCRYPTINE MESYLATE|BROMOCRIPTINE MESILATE|BROMOCRIPTINE MESYLATE|BROMOCRIPTINE METHANESULFONATE|CB-154|CB-154 MESILATE|CB-154 MESYLATE|CYCLOSET|NSC-755915|Parlodel";"Small molecule";"4.0";"750.71";"79";"97";"3.19";"118.21";"6";"3";"1";"5";"N";"0.46";"9.69";"6.71";"3.89";"3.80";"2";"MOL";"0";"43";"10";"3";"1";"653.2213";"1.29";"NEUTRAL";"C33H44BrN5O8S";"CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CS(=O)(=O)O";"NOJMTMIRQRDZMT-GSPXQYRGSA-N"
"CHEMBL1200715";"HEXYLCAINE HYDROCHLORIDE";"Cyclaine|HEXYLCAINE HCL|HEXYLCAINE HYDROCHLORIDE|Hexylcaine hydrochloride";"Small molecule";"4.0";"297.83";"8";"19";"3.15";"38.33";"3";"1";"0";"5";"N";"0.83";"None";"9.87";"3.83";"1.43";"1";"MOL";"0";"19";"3";"1";"0";"261.1729";"-0.24";"BASE";"C16H24ClNO2";"CC(CNC1CCCCC1)OC(=O)c1ccccc1.Cl";"MTFCPNHRBINLRQ-UHFFFAOYSA-N"
"CHEMBL1410808";"CRESOL";"CRESOL|CRESOL (MIXED ISOMERS)|CRESOLUM|CRESYLIC ACID|METHYLPHENOL|MIXED CRESOLS|NSC-756709|PHENOL, METHYL-|SINFECT|TRICRESOL";"Small molecule";"4.0";"324.42";"62";"63";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"324.1725";"None";"None";"C21H24O3";"Cc1ccc(O)cc1.Cc1cccc(O)c1.Cc1ccccc1O";"QTWJRLJHJPIABL-UHFFFAOYSA-N"
"CHEMBL1697782";"METHYLPREDNISOLONE ACEPONATE";"ADVANTAN|METHYLPREDNISOLONE ACEPONATE";"Small molecule";"4.0";"472.58";"4";"24";"3.34";"106.97";"7";"1";"0";"5";"N";"0.61";"None";"None";"3.14";"3.14";"0";"MOL";"0";"34";"7";"1";"0";"472.2461";"2.10";"NEUTRAL";"C27H36O7";"CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C";"DALKLAYLIPSCQL-YPYQNWSCSA-N"
"CHEMBL364713";"NOSCAPINE";"(-)-.ALPHA.-NARCOTINE|(-)-NARCOTINE|METHOXYHYDRASTINE|NARCOTINE|NARCOTINUM|NOSCAPINE|NOSCAPINUM|NSC-5366|Tusscapine";"Small molecule";"4.0";"413.43";"216";"660";"2.88";"75.69";"8";"0";"0";"4";"N";"0.71";"13.07";"7.14";"2.58";"2.39";"2";"MOL";"0";"30";"8";"0";"0";"413.1475";"1.34";"NEUTRAL";"C22H23NO7";"COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C";"AKNNEGZIBPJZJG-MSOLQXFVSA-N"
"CHEMBL267227";"DELTA 8-TETRAHYDROCANNOBINOL";"DELTA 8-TETRAHYDROCANNOBINOL";"Small molecule";"2.0";"314.47";"15";"87";"5.74";"29.46";"2";"1";"1";"4";"N";"0.57";"10.03";"None";"5.94";"5.94";"1";"MOL";"0";"23";"2";"1";"1";"314.2246";"2.19";"NEUTRAL";"C21H30O2";"CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21";"HCAWPGARWVBULJ-IAGOWNOFSA-N"
"CHEMBL1788132";"LOFEXIDINE HYDROCHLORIDE";"BRITLOFEX|LOFEXIDINE HCL|LOFEXIDINE HYDROCHLORIDE|LUCEMYRA|Lofexidine|MDL 14,042|MDL-14042|NSC-759654";"Small molecule";"4.0";"295.60";"9";"34";"2.76";"33.62";"3";"1";"0";"3";"Y";"0.91";"None";"9.27";"2.66";"0.90";"1";"MOL";"0";"16";"3";"1";"0";"258.0327";"-0.43";"BASE";"C11H13Cl3N2O";"CC(Oc1c(Cl)cccc1Cl)C1=NCCN1.Cl";"DWWHMKBNNNZGHF-UHFFFAOYSA-N"
"CHEMBL902";"FAMOTIDINE";"AMFAMOX|FADUL|FAMODIL|FAMOSAN|FAMOTIDINE|FAMOTIDINE PRESERVATIVE FREE|FAMOTIDINE PRESERVATIVE FREE (PHARMACY BULK)|FAMOXAL|Fluxid|GANOR|GASTRIDIN|GASTROPEN|L 643341|LECEDIL|MK-208|MOTIAX|MUCLOX|NSC-757810|PEPCID AC|PEPCID PRESERVATIVE FREE|PEPCID RPD|PEPCIDAC|PEPDINE|PEPDUL|Pepcid|YM-11170";"Small molecule";"4.0";"337.46";"203";"2206";"-0.77";"175.83";"6";"4";"0";"7";"N";"0.29";"9.29";"8.38";"-1.95";"-2.67";"1";"MOL";"0";"20";"9";"8";"1";"337.0449";"-1.83";"NEUTRAL";"C8H15N7O2S3";"NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1";"XUFQPHANEAPEMJ-UHFFFAOYSA-N"
"CHEMBL223360";"LINIFANIB";"A-741439|ABT-869|AL-39324|LINIFANIB|Linifanib|RG-3635";"Small molecule";"3.0";"375.41";"515";"1375";"4.90";"95.83";"3";"4";"0";"3";"N";"0.41";"10.40";"3.37";"4.51";"4.51";"4";"MOL";"0";"28";"6";"5";"0";"375.1495";"-1.63";"NEUTRAL";"C21H18FN5O";"Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1";"MPVGZUGXCQEXTM-UHFFFAOYSA-N"
"CHEMBL1200925";"POTASSIUM PHOSPHATE, MONOBASIC";"MONOBASIC POTASSIUM PHOSPHATE|POT DIHYDROGEN PHOS|POTASSIUM PHOSPHATE, MONOBASIC";"Small molecule";"4.0";"136.08";"2";"4";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"135.9328";"None";"None";"H2KO4P";"O=P([O-])(O)O.[K+]";"GNSKLFRGEWLPPA-UHFFFAOYSA-M"
"CHEMBL70927";"DEFERIPRONE";"APO-066|APO-66|CP-20|CP20|DEFERIPRON|DEFERIPRONE|DN-180-01-AF|DN-18001AF|FERRIPROX|L-1|L1|NSC-758880|PL-1|PL1";"Small molecule";"4.0";"139.15";"155";"753";"0.40";"42.23";"3";"1";"0";"0";"Y";"0.56";"11.82";"None";"0.61";"0.61";"1";"MOL";"0";"10";"3";"1";"0";"139.0633";"-0.02";"NEUTRAL";"C7H9NO2";"Cc1c(O)c(=O)ccn1C";"TZXKOCQBRNJULO-UHFFFAOYSA-N"
"CHEMBL16";"PHENYTOIN";"DILANTIN-125|DILANTIN-30|DIPHENYLHYDANTOIN|Dilabid|Dilantin|Diphenylhydantoin|EPAMIN|Hydantol|LEPITOIN|NSC-8722|PHENYTOIN|PHENYTOINUM|Phentytoin|Phenytek|Phenytex|SM-88 COMPONENT PHENYTOIN|ZENTROPIL";"Small molecule";"4.0";"252.27";"206";"3955";"1.77";"58.20";"2";"2";"0";"2";"Y";"0.80";"8.49";"None";"2.15";"2.11";"2";"MOL";"0";"19";"4";"2";"0";"252.0899";"-0.27";"NEUTRAL";"C15H12N2O2";"O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1";"CXOFVDLJLONNDW-UHFFFAOYSA-N"
"CHEMBL967";"TEMAZEPAM";"(RS)-TEMAZEPAM|KENTEPAM|NORMISON|NSC-246303|Restoril|TEMAZ|TEMAZEPAM|TEMAZEPAM CIV|WY-3917";"Small molecule";"4.0";"300.75";"19";"79";"2.47";"52.90";"3";"1";"0";"1";"N";"0.88";"10.68";"None";"2.79";"2.79";"2";"MOL";"0";"21";"4";"1";"0";"300.0666";"-0.40";"NEUTRAL";"C16H13ClN2O2";"CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21";"SEQDDYPDSLOBDC-UHFFFAOYSA-N"
"CHEMBL329123";"ETALOCIB";"ETALOCIB|Etalocib|LY-193111|LY-293111|LY293111|VML 295";"Small molecule";"2.0";"544.62";"4";"8";"8.05";"85.22";"5";"2";"2";"13";"N";"0.17";"3.60";"None";"8.52";"5.18";"4";"MOL";"0";"40";"6";"2";"2";"544.2261";"-0.17";"ACID";"C33H33FO6";"CCCc1c(OCCCOc2cc(O)c(-c3ccc(F)cc3)cc2CC)cccc1Oc1ccccc1C(=O)O";"YFIZRWPXUYFCSN-UHFFFAOYSA-N"
"CHEMBL454801";"UBIDECARENONE";"ADELIR|API 31510|API-31510|AQUA Q10|BIO-QUINONE Q10|BPM-31510|BPM31510|CO-ENZYME Q10|COENZYME Q-10|COENZYME Q-199|COENZYME Q10|COQ10|NSC-140665|NSC-140865|ORISTAR UBQ|PURESORB Q 40|UBIDECARENONE|UBIDECARENONE FOR SYSTEM SUITABILITY|UBIQUINONE|UBIQUINONE 10|UBIQUINONE 50|UBIQUINONE Q10|UBIQUINONE-10|UNISPHERES Q 10|VITAMIN Q";"Small molecule";"3.0";"863.36";"21";"36";"17.85";"52.60";"4";"0";"2";"31";"N";"0.05";"None";"None";"17.16";"17.16";"0";"MOL";"0";"63";"4";"0";"2";"862.6839";"0.89";"NEUTRAL";"C59H90O4";"COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O";"ACTIUHUUMQJHFO-UPTCCGCDSA-N"
"CHEMBL277535";"BIFONAZOLE";"BAY H 4502|BAY-H-4502|BIFONAZOLE|D01AC10|Mycospor|NSC-758954";"Small molecule";"4.0";"310.40";"94";"459";"5.19";"17.82";"2";"0";"1";"4";"N";"0.51";"None";"6.36";"5.23";"5.21";"4";"MOL";"0";"24";"2";"0";"1";"310.1470";"-0.67";"NEUTRAL";"C22H18N2";"c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1";"OCAPBUJLXMYKEJ-UHFFFAOYSA-N"
"CHEMBL1172928";"RADAFAXINE";"RADAFAXINE";"Small molecule";"2.0";"255.74";"11";"39";"2.27";"41.49";"3";"2";"0";"1";"Y";"0.81";"10.75";"7.61";"2.90";"2.48";"1";"MOL";"0";"17";"3";"2";"0";"255.1026";"0.27";"NEUTRAL";"C13H18ClNO2";"C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1";"RCOBKSKAZMVBHT-TVQRCGJNSA-N"
"CHEMBL283120";"AXL-1717";"AXL-1717|AXL1717|NSC-36407|PICROPODOPHYLLIN|PICROPODOPHYLLOTOXIN|PODOPHYLLOTOXIN PICROPODOPHYLLIN";"Small molecule";"2.0";"414.41";"293";"307";"2.41";"92.68";"8";"1";"0";"4";"N";"0.76";"None";"None";"1.62";"1.62";"2";"MOL";"0";"30";"8";"1";"0";"414.1315";"1.51";"NEUTRAL";"C22H22O8";"COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1OC";"YJGVMLPVUAXIQN-HAEOHBJNSA-N"
"CHEMBL1697753";"ASPIRIN DL-LYSINE";"ACETYLSALICYLATE LYSINE|ACETYLSALICYLIC ACID LYSINATE|ASPEGIC|ASPIDOL|ASPIRIN DL-LYSINE|ASPIRIN LYSINE|ASPIRISINE|DL-LYSINE ACETYLSALICYLATE|DL-LYSINE-ACETYLSALICYLATE|EGICALM|FLECTADOL|L-LYSINE ACETYLSALICYLATE|LASPAL|LYSINE ACETYLSALICYLATE|Lysine Acetylsalicylate|SOLPIRIN|VENOPIRIN|VETALGINE";"Small molecule";"3.0";"326.35";"2";"5";"1.31";"63.60";"3";"1";"0";"2";"N";"0.55";"3.41";"None";"1.24";"-2.16";"1";"MOL";"0";"13";"4";"1";"0";"180.0423";"0.12";"ACID";"C15H22N2O6";"CC(=O)Oc1ccccc1C(=O)O.NCCCCC(N)C(=O)O";"JJBCTCGUOQYZHK-UHFFFAOYSA-N"
"CHEMBL602";"CYSTEAMINE";"CYSTAGON|CYSTEAMINE|Cystagon|Cysteamine|L-1573|MEA|MERCAPTAMINE|NSC-647528|PROCYSBI";"Small molecule";"4.0";"77.15";"35";"108";"-0.13";"26.02";"2";"2";"0";"1";"Y";"0.42";"9.42";"10.40";"-0.42";"-2.20";"0";"MOL";"0";"4";"1";"2";"0";"77.0299";"0.18";"BASE";"C2H7NS";"NCCS";"UFULAYFCSOUIOV-UHFFFAOYSA-N"
"CHEMBL1330596";"RACEMETYROSINE";".ALPHA.-METHYL-P-TYROSINE|ALPHA-METHYL-P-TYROSINE|D,L-METYROSINE|DL-2-METHYL-P-TYROSINE|DL-METYROSINE|DNP-01|L1-79|RACEMETIROSINE|RACEMETYROSINE|SM-88|SM-88 COMPONENT RACEMETYROSINE";"Small molecule";"3.0";"195.22";"14";"18";"0.74";"83.55";"3";"3";"0";"3";"N";"0.66";"2.06";"9.93";"-1.06";"-1.06";"1";"MOL";"0";"14";"4";"4";"0";"195.0895";"0.79";"ZWITTERION";"C10H13NO3";"CC(N)(Cc1ccc(O)cc1)C(=O)O";"NHTGHBARYWONDQ-UHFFFAOYSA-N"
"CHEMBL2068237";"CISPLATIN";"";"Small molecule";"4.0";"298.03";"2";"5";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"1";"None";"None";"None";"None";"296.9399";"None";"None";"H4Cl2N2Pt";"";""
"CHEMBL2104514";"ARGININE GLUTAMATE";"ARGININE GLUTAMATE|L-ARGININE L-GLUTAMATE (1:1)|L-ARGININE L-GLUTAMATE HYDRATE|Modumate|NSC-122009";"Small molecule";"3.0";"321.33";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"321.1648";"None";"None";"C11H23N5O6";"N=C(N)NCCC[C@H](N)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O";"RVEWUBJVAHOGKA-WOYAITHZSA-N"
"CHEMBL3642985";"STX107";"STX107";"Small molecule";"2.0";"319.36";"1";"1";"3.92";"49.57";"4";"0";"0";"1";"N";"0.64";"None";"2.15";"4.08";"4.08";"3";"MOL";"0";"23";"3";"0";"0";"319.0579";"-1.77";"NEUTRAL";"C18H10FN3S";"Cc1nc(C#Cc2ccc(-c3cc(F)cc(C#N)c3)nc2)cs1";"SYOSUEIMOYEGKU-UHFFFAOYSA-N"
"CHEMBL1200510";"ERYTHROMYCIN STEARATE";"ABBOTICINE|Bristamycin|ERYPAR|ERYTHROCIN 500|ERYTHROCIN ACNE PACK|ERYTHROCIN STEARATE|ERYTHROMYCIN OCTADECANOATE (SALT)|ERYTHROMYCIN STEARATE|ERYTHROMYCINI STEARAS|ETHRIL 250|ETHRIL 500|Erythrocin|NSC-756747|PFIZER-E|SK-ERYTHROMYCIN|WYAMYCIN S";"Small molecule";"4.0";"1018.42";"3";"5";"1.79";"193.91";"14";"5";"2";"7";"N";"0.24";"12.45";"8.38";"2.60";"1.57";"0";"MOL";"0";"51";"14";"5";"2";"733.4612";"1.89";"NEUTRAL";"C55H103NO15";"CCCCCCCCCCCCCCCCCC(=O)O.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O";"YAVZHCFFUATPRK-YZPBMOCRSA-N"
"CHEMBL1092665";"SP-420";"SP-420";"Small molecule";"2.0";"355.41";"7";"45";"1.77";"97.58";"7";"2";"0";"9";"N";"0.65";"3.08";"0.53";"2.55";"-0.91";"1";"MOL";"0";"24";"7";"2";"0";"355.1090";"-0.01";"ACID";"C16H21NO6S";"COCCOCCOc1ccc(C2=N[C@@](C)(C(=O)O)CS2)c(O)c1";"YASYAEVZKXPYIZ-MRXNPFEDSA-N"
"CHEMBL4129286";"ADAFOSBUVIR";"ADAFOSBUVIR|AL-335|JNJ-335";"Small molecule";"2.0";"545.46";"10";"26";"0.98";"178.41";"11";"4";"2";"10";"N";"0.25";"9.70";"None";"0.96";"0.96";"2";"MOL";"0";"37";"13";"4";"2";"545.1575";"0.25";"NEUTRAL";"C22H29FN3O10P";"CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@@]1(F)O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(O)[C@@H]1O)Oc1ccccc1";"NIJYGVDQZBBONK-SEUXLIJBSA-N"
"CHEMBL1938400";"PF-03715455";"PF-03715455|PF-3715455";"Small molecule";"2.0";"700.29";"22";"54";"7.80";"129.60";"10";"4";"2";"10";"N";"0.11";"8.46";"2.14";"6.95";"6.91";"6";"MOL";"0";"48";"10";"4";"2";"699.1853";"-1.68";"NEUTRAL";"C35H34ClN7O3S2";"CC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3nnc(-c4ccccc4SCCO)n3c2)n(-c2ccc(O)c(Cl)c2)n1";"VGEXRDWWPSGZDH-UHFFFAOYSA-N"
"CHEMBL3695568";"JNJ-49095397";"JNJ-49095397|RV-568|RV568";"Small molecule";"2.0";"592.70";"8";"16";"6.83";"119.40";"7";"3";"2";"9";"N";"0.17";"11.14";"3.89";"6.73";"6.73";"5";"MOL";"0";"44";"10";"3";"2";"592.2798";"-1.61";"NEUTRAL";"C34H36N6O4";"COCC(=O)Nc1cc(COc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1";"RTDCVLCTBQDLBW-UHFFFAOYSA-N"
"CHEMBL57004";"SITAMAQUINE";"SITAMAQUINE|WR 6026";"Small molecule";"2.0";"343.52";"14";"33";"4.87";"37.39";"4";"1";"0";"11";"N";"0.59";"None";"10.33";"4.16";"1.33";"2";"MOL";"0";"25";"4";"1";"0";"343.2624";"-0.87";"BASE";"C21H33N3O";"CCN(CC)CCCCCCNc1cc(OC)cc2c(C)ccnc12";"RVAKDGYPIVSYEU-UHFFFAOYSA-N"
"CHEMBL1514";"LEVOMETHADYL ACETATE";"LAA-M|LAAM|LEVACETYLMETHADOL|LEVO-ALPHACETYLMETHADOL|LEVOACETYL METHADOL|LEVOMETHADYL ACETATE|Levomethadyl acetate";"Small molecule";"4.0";"353.51";"6";"9";"4.65";"29.54";"3";"0";"0";"8";"N";"0.65";"None";"9.87";"4.88";"2.45";"2";"MOL";"0";"26";"3";"0";"0";"353.2355";"0.13";"BASE";"C23H31NO2";"CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1";"XBMIVRRWGCYBTQ-AVRDEDQJSA-N"
"CHEMBL320775";"NOLATREXED";"NOLATREXED";"Small molecule";"3.0";"284.34";"15";"26";"2.36";"84.66";"5";"2";"0";"2";"N";"0.75";"11.23";"4.72";"1.98";"1.98";"3";"MOL";"0";"20";"5";"3";"0";"284.0732";"-0.75";"NEUTRAL";"C14H12N4OS";"Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccncc1";"XHWRWCSCBDLOLM-UHFFFAOYSA-N"
"CHEMBL2303613";"CEFODIZIME";"CEFODIZIME|CEFODIZIME DISODIUM|CEFODIZIME DISODIUM SALT|CEFODIZIME SODIUM|Cefodizime|HR 221|HR 221 [AS SODIUM]|HR-221|S 77 1221 B|S 77 1221 B [AS SODIUM]|S 77-1221B|S-77-1221-B|S-77-1221B|THR 221|THR 221 [AS SODIUM]|THR-221|TIMECEF";"Small molecule";"4.0";"584.68";"9";"45";"1.00";"197.40";"13";"4";"2";"10";"N";"0.13";"-1.44";"4.19";"0.24";"-5.49";"2";"MOL";"0";"37";"13";"5";"2";"584.0276";"-0.71";"ACID";"C20H20N6O7S4";"CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@H]12)c1csc(N)n1";"XDZKBRJLTGRPSS-BGZQYGJUSA-N"
"CHEMBL535650";"MEFLOQUINE HYDROCHLORIDE";"Fansimef|LORIAM|Lariam|MEFLOQUINE HCL|MEFLOQUINE HYDROCHLORIDE|MEFLOQUINI HYDROCHLORIDUM|NSC-157387|RO 21-5998/001|RO-21-5998|RO-215998001|WR-142490";"Small molecule";"4.0";"414.78";"29";"77";"4.45";"45.15";"3";"2";"0";"2";"N";"0.76";"13.79";"9.46";"4.11";"2.07";"2";"MOL";"0";"26";"3";"2";"0";"378.1167";"0.03";"BASE";"C17H17ClF6N2O";"Cl.OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1";"WESWYMRNZNDGBX-UHFFFAOYSA-N"
"CHEMBL1201162";"DORZOLAMIDE HYDROCHLORIDE";"Cosopt Pf|DORZOLAMIDE (AS HYDROCHLORIDE)|DORZOLAMIDE HCL|DORZOLAMIDE HYDROCHLORIDE|MK-507|Trusopt";"Small molecule";"4.0";"360.91";"9";"43";"0.61";"106.33";"6";"2";"0";"3";"N";"0.85";"8.16";"6.88";"-0.12";"-0.07";"1";"MOL";"0";"19";"6";"3";"0";"324.0272";"-0.51";"NEUTRAL";"C10H17ClN2O4S3";"CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl";"OSRUSFPMRGDLAG-QMGYSKNISA-N"
"CHEMBL4442620";"RONICICLIB";"BAY 1000394|BAY-1000394|BAY10-00394|RONICICLIB|Roniciclib";"Small molecule";"2.0";"430.45";"20";"48";"3.96";"108.19";"7";"3";"0";"7";"N";"0.61";"11.80";"2.74";"3.25";"3.25";"2";"MOL";"0";"29";"7";"3";"0";"430.1286";"-0.85";"NEUTRAL";"C18H21F3N4O3S";"C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(=N)(=O)C3CC3)cc2)ncc1C(F)(F)F";"UELYDGOOJPRWGF-MFOHZAOFSA-N"
"CHEMBL885";"EMTRICITABINE";"(-)-EMTRICITABINE|(-)-FTC|524-W-91|524W91|BIKTARVY|BW-524W91|COVIRACIL|EMTRICITABINE|EMTRICITABINE, (-)-|EMTRICITABINUM|Emtriva|FTC|FTC-(-)";"Small molecule";"4.0";"247.25";"31";"229";"-0.46";"90.37";"7";"2";"0";"2";"N";"0.73";"None";"None";"-0.90";"-0.90";"1";"MOL";"0";"16";"6";"3";"0";"247.0427";"0.70";"NEUTRAL";"C8H10FN3O3S";"Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F";"XQSPYNMVSIKCOC-NTSWFWBYSA-N"
"CHEMBL469448";"D-MANNOSE";"CARUBINOSE|D-MANNOSE|MANNOSE|NSC-26247|SEMINOSE";"Small molecule";"2.0";"180.16";"24";"40";"-3.22";"110.38";"6";"5";"0";"1";"N";"0.29";"11.30";"None";"-2.93";"-2.93";"0";"MOL";"0";"12";"6";"5";"0";"180.0634";"2.63";"NEUTRAL";"C6H12O6";"OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O";"WQZGKKKJIJFFOK-QTVWNMPRSA-N"
"CHEMBL111272";"M-FLUOROBENZYLGUANIDINE";"";"Small molecule";"3.0";"167.19";"1";"4";"0.81";"61.90";"1";"3";"0";"2";"N";"0.45";"None";"12.11";"0.91";"-1.51";"1";"MOL";"0";"12";"3";"4";"0";"167.0859";"-1.47";"BASE";"C8H10FN3";"N=C(N)NCc1cccc(F)c1";"HNPHEZIYSZIWHH-UHFFFAOYSA-N"
"CHEMBL4297975";"RECOMBINANT VARICELLA ZOSTER VIRUS (VZV) GLYCOPROTEIN E";"GSK-1437173A|HERPES ZOSTER VACCINE GSK1437173A|RECOMBINANT VARICELLA ZOSTER VIRUS (VZV) GLYCOPROTEIN E|SHINGRIX";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4594250";"NETARSUDIL";"AR-11324 FREE BASE|AR-13324|NETARSUDIL";"Small molecule";"4.0";"453.54";"4";"10";"4.89";"94.31";"5";"2";"0";"7";"N";"0.39";"13.49";"8.69";"4.73";"3.42";"4";"MOL";"0";"34";"6";"3";"0";"453.2052";"-0.93";"BASE";"C28H27N3O3";"Cc1ccc(C(=O)OCc2ccc([C@@H](CN)C(=O)Nc3ccc4cnccc4c3)cc2)c(C)c1";"OURRXQUGYQRVML-AREMUKBSSA-N"
"CHEMBL4297455";"CAFICRESTAT";"ALDOSE REDUCTASE-IN-1|AT-001|CAFICRESTAT";"Small molecule";"3.0";"421.36";"";"";"2.49";"110.86";"8";"1";"0";"4";"N";"0.54";"3.58";"2.27";"1.89";"-1.26";"4";"MOL";"0";"29";"8";"1";"0";"421.0456";"-1.78";"ACID";"C17H10F3N5O3S";"O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2nccnc12";"YRGPAXAVTDMKDK-UHFFFAOYSA-N"
"CHEMBL1200910";"SULFISOXAZOLE ACETYL";"ACETYL SULFAFURAZOLE|ACETYL SULFISOXAZOLE|ACETYLSULFAFURAZOLE|ACETYLSULFISOXAZOLE|GANTRISIN PEDIATRIC|Gantrisin|LIPO GANTRISIN|NSC-759138|SULFAFURAZOLE ACETYL|SULFISOXAZOLE ACETYL|SULFISOXIZOLE ACETYL";"Small molecule";"4.0";"309.35";"4";"7";"1.62";"106.50";"6";"1";"0";"3";"N";"0.86";"None";"1.61";"0.72";"0.72";"2";"MOL";"0";"21";"7";"2";"0";"309.0783";"-1.31";"NEUTRAL";"C13H15N3O4S";"CC(=O)N(c1onc(C)c1C)S(=O)(=O)c1ccc(N)cc1";"JFNWFXVFBDDWCX-UHFFFAOYSA-N"
"CHEMBL1290";"PENBUTOLOL";"Levatol|PENBUTOLOL|Penbutolol";"Small molecule";"4.0";"291.44";"10";"53";"3.47";"41.49";"3";"2";"0";"6";"N";"0.84";"None";"9.76";"3.55";"1.24";"1";"MOL";"0";"21";"3";"2";"0";"291.2198";"-0.39";"BASE";"C18H29NO2";"CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1";"KQXKVJAGOJTNJS-HNNXBMFYSA-N"
"CHEMBL1465";"PHENPROCOUMON";"BS-7565|FENCUMAR|Liquamar|MARCOUMAR|MARCUMAR|PHENPROCOUMAROL|PHENPROCOUMAROLE|PHENPROCOUMON|PHENPROCUMONE|RO-1-4849";"Small molecule";"4.0";"280.32";"13";"42";"4.04";"50.44";"3";"1";"0";"3";"N";"0.74";"5.67";"None";"3.74";"2.03";"3";"MOL";"0";"21";"3";"1";"0";"280.1099";"0.25";"ACID";"C18H16O3";"CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O";"DQDAYGNAKTZFIW-UHFFFAOYSA-N"
"CHEMBL2104136";"CLOMACRAN PHOSPHATE";"CLOMACRAN PHOSPHATE|Devryl|Olaxin|SK&F 14336|SKF-14336";"Small molecule";"4.0";"398.83";"";"";"4.87";"15.27";"2";"1";"0";"4";"N";"0.87";"None";"9.79";"4.58";"2.23";"2";"MOL";"0";"21";"2";"1";"0";"300.1393";"-0.59";"BASE";"C18H24ClN2O4P";"CN(C)CCCC1c2ccccc2Nc2ccc(Cl)cc21.O=P(O)(O)O";"SKKDWRIEPIZVOR-UHFFFAOYSA-N"
"CHEMBL513909";"BI-2536";"BI 2536|BI-2536";"Small molecule";"2.0";"521.67";"876";"2150";"3.56";"102.93";"8";"2";"1";"7";"N";"0.57";"12.25";"8.57";"3.06";"1.87";"2";"MOL";"0";"38";"10";"2";"1";"521.3114";"-1.08";"BASE";"C28H39N7O3";"CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1";"XQVVPGYIWAGRNI-JOCHJYFZSA-N"
"CHEMBL440498";"CTS-1027";"CTS-1027|RO-1130830|RS-130830";"Small molecule";"2.0";"425.89";"29";"103";"3.21";"101.93";"6";"2";"0";"6";"N";"0.54";"8.82";"None";"2.25";"2.24";"2";"MOL";"0";"28";"7";"2";"0";"425.0700";"-0.83";"NEUTRAL";"C19H20ClNO6S";"O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1";"ROSNVSQTEGHUKU-UHFFFAOYSA-N"
"CHEMBL551813";"BI-671800";"Actimis|BI 671800|BI-671800|BI671800";"Small molecule";"2.0";"501.51";"11";"23";"4.10";"98.66";"6";"2";"1";"8";"N";"0.48";"2.90";"8.09";"2.83";"2.76";"3";"MOL";"0";"36";"8";"2";"1";"501.1988";"-1.12";"ACID";"C25H26F3N5O3";"CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(N(C)C)c1CC(=O)O";"XEOSTBFUCNZKGS-UHFFFAOYSA-N"
"CHEMBL3349001";"AVN-944";"AVN 944|AVN-944|AVN944";"Small molecule";"2.0";"477.52";"5";"11";"5.47";"138.51";"7";"3";"1";"9";"N";"0.37";"11.22";"0.57";"3.16";"3.16";"3";"MOL";"0";"35";"10";"3";"1";"477.2012";"-0.99";"NEUTRAL";"C25H27N5O5";"CC[C@H](CC#N)OC(=O)N[C@@H](C)c1cccc(NC(=O)Nc2ccc(-c3cnco3)c(OC)c2)c1";"GYCPCOJTCINIFZ-OXJNMPFZSA-N"
"CHEMBL2106794";"NAFTAZONE";"HAEMOSTOP INJECTION|KARBINON|MEDIAVAN|MEDIAVEN|NAFTAZONE";"Small molecule";"4.0";"215.21";"";"";"0.92";"84.55";"3";"2";"0";"1";"N";"0.68";"11.64";"None";"1.30";"1.30";"1";"MOL";"0";"16";"5";"3";"0";"215.0695";"-0.29";"NEUTRAL";"C11H9N3O2";"NC(=O)N/N=C1\C=Cc2ccccc2C1=O";"TZGBBMBARSFJBG-UKTHLTGXSA-N"
"CHEMBL2105710";"SIMENEPAG ISOPROPYL";"AGN-210669|SIMENEPAG ISOPROPYL";"Small molecule";"2.0";"473.64";"";"";"5.64";"76.07";"6";"1";"1";"12";"N";"0.32";"None";"None";"5.37";"5.37";"2";"MOL";"0";"33";"6";"1";"1";"473.2236";"-0.49";"NEUTRAL";"C26H35NO5S";"CCCCC[C@H](O)c1ccc(N2C(=O)CC[C@@H]2COCc2ccc(C(=O)OC(C)C)s2)cc1";"MSIIJNOQQWRTFC-GGAORHGYSA-N"
"CHEMBL4297635";"SETOGEPRAM";"FEZAGEPRAS|PBI-4050|SETOGEPRAM";"Small molecule";"2.0";"206.28";"2";"2";"3.05";"37.30";"1";"1";"0";"6";"N";"0.73";"4.66";"None";"3.90";"1.23";"1";"MOL";"0";"15";"2";"1";"0";"206.1307";"0.16";"ACID";"C13H18O2";"CCCCCc1cccc(CC(=O)O)c1";"PEGQOIGYZLJMIB-UHFFFAOYSA-N"
"CHEMBL449158";"BRYOSTATIN";"BRYOSTATIN|Bryostatin 1";"Small molecule";"2.0";"905.04";"675";"728";"4.28";"240.11";"17";"4";"2";"9";"N";"0.08";"10.59";"None";"5.04";"5.04";"0";"MOL";"0";"64";"17";"4";"2";"904.4457";"1.83";"NEUTRAL";"C47H68O17";"CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4C/C(=C/C(=O)OC)C[C@H](/C=C/C(C)(C)[C@]1(O)O2)O4)O3";"MJQUEDHRCUIRLF-TVIXENOKSA-N"
"CHEMBL4297376";"E-7820";"E-7820|E7820|ER-68203-00";"Small molecule";"2.0";"336.38";"";"";"3.02";"109.54";"4";"2";"0";"3";"N";"0.77";"7.12";"None";"2.79";"2.41";"3";"MOL";"0";"24";"6";"2";"0";"336.0681";"-1.68";"NEUTRAL";"C17H12N4O2S";"Cc1ccc(NS(=O)(=O)c2cccc(C#N)c2)c2[nH]cc(C#N)c12";"LWGUASZLXHYWIV-UHFFFAOYSA-N"
"CHEMBL1201260";"BETHANIDINE";"BETANIDINE|Bethanidine";"Small molecule";"4.0";"177.25";"1";"1";"0.98";"36.42";"1";"2";"0";"2";"Y";"0.52";"None";"12.41";"1.27";"-1.15";"1";"MOL";"0";"13";"3";"2";"0";"177.1266";"-0.96";"BASE";"C10H15N3";"C/N=C(\NC)NCc1ccccc1";"NIVZHWNOUVJHKV-UHFFFAOYSA-N"
"CHEMBL4650347";"ANAPRAZOLE SODIUM";"ANAPRAZOLE SODIUM";"Small molecule";"3.0";"422.48";"";"";"3.53";"79.43";"5";"1";"0";"8";"N";"0.46";"9.52";"1.78";"2.80";"2.80";"3";"MOL";"0";"28";"6";"1";"0";"400.1457";"-0.55";"NEUTRAL";"C21H23N2NaO4S";"COCCCOc1cccc(C[S+]([O-])c2nc3cc4c(cc3[n-]2)OCC4)c1C.[Na+]";"LHPWFLYRYFEIBN-UHFFFAOYSA-N"
"CHEMBL3716057";"GEFAPIXANT";"AF-219|GEFAPIXANT|R-1646|R1646|RG-1646|RG1646|RO-4926219|RO4926219";"Small molecule";"3.0";"353.40";"10";"18";"1.21";"156.44";"8";"3";"0";"5";"N";"0.72";"9.67";"6.76";"0.86";"0.77";"2";"MOL";"0";"24";"9";"6";"1";"353.1158";"-0.75";"NEUTRAL";"C14H19N5O4S";"COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1S(N)(=O)=O";"HLWURFKMDLAKOD-UHFFFAOYSA-N"
"CHEMBL4297649";"OLACAFTOR";"OLACAFTOR|VX-440";"Small molecule";"2.0";"539.67";"";"";"5.67";"88.60";"6";"1";"2";"8";"N";"0.40";"3.69";"4.75";"5.21";"5.69";"3";"MOL";"0";"38";"7";"1";"2";"539.2254";"-0.99";"ACID";"C29H34FN3O4S";"CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3ccccc3)c(N3C[C@@H](C)CC3(C)C)n2)c1";"NHOUNZMCSIHKHJ-FQEVSTJZSA-N"
"CHEMBL30219";"METHOHEXITAL SODIUM";"BRIETAL SOD|Brevimytal|Brevital|Brevital Sodium|Brietal|ENALLYNYMAL SODIUM|METHOHEXITAL SODIUM|METHOHEXITAL SODIUM SALT|Methohexitone|SODIUM METHOHEXITAL";"Small molecule";"4.0";"284.29";"2";"7";"1.31";"66.48";"3";"1";"0";"3";"N";"0.47";"7.73";"None";"2.29";"2.12";"0";"MOL";"0";"19";"5";"1";"0";"262.1317";"0.36";"NEUTRAL";"C14H17N2NaO3";"C=CCC1(C(C)C#CCC)C(=O)N=C([O-])N(C)C1=O.[Na+]";"KDXZREBVGAGZHS-UHFFFAOYSA-M"
"CHEMBL1200685";"XENON XE 133";"133XE|XENON (133 XE)|XENON (133XE)|XENON (133XE) GAS|XENON (133XE) INJECTION|XENON 133|XENON XE 133|XENON XE-133|XENON, XE-133|XENON,XE-133|XENON-133|Xeneisol|Xenon (133Xe) Gas|Xenon Xe 133 Gas Ampule|Xenon Xe 133 Gas Vials|Xenon Xe 133-V.S.S.";"Small molecule";"4.0";"132.91";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"131.9042";"None";"None";"Xe";"[133Xe]";"FHNFHKCVQCLJFQ-NJFSPNSNSA-N"
"CHEMBL4297523";"PIROMELATINE";"NEU-P-11|NEU-P11|PIROMELATINE";"Small molecule";"2.0";"312.33";"1";"1";"2.10";"84.33";"4";"2";"0";"5";"N";"0.76";"None";"None";"1.59";"1.59";"3";"MOL";"0";"23";"6";"2";"0";"312.1110";"-0.52";"NEUTRAL";"C17H16N2O4";"COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)cco3)c2c1";"PNTNBIHOAPJYDB-UHFFFAOYSA-N"
"CHEMBL1627201";"L-SULFORAPHANE";"L-SULFORAPHANE";"Small molecule";"2.0";"177.29";"6";"8";"1.25";"35.42";"3";"0";"0";"5";"N";"0.27";"None";"0.87";"0.22";"0.22";"0";"MOL";"0";"10";"2";"0";"0";"177.0282";"0.73";"NEUTRAL";"C6H11NOS2";"C[S@+]([O-])CCCCN=C=S";"SUVMJBTUFCVSAD-JTQLQIEISA-N"
"CHEMBL596186";"ARA-5'-CMP";"ARA-CYTIDINE MONOPHOSPHATE|ARACMP|ARACYTIDINE 5'-MONOPHOSPHATE|ARACYTIDINE 5'-PHOSPHATE|Ara-5'-CMP|CYTARABINE 5'-PHOSPHATE|CYTOSINE ARABINOSIDE 5'-PHOSPHATE|NSC-99445|cytarabine";"Small molecule";"3.0";"323.20";"2";"9";"-2.45";"177.36";"9";"5";"0";"4";"N";"0.37";"1.23";"None";"-2.92";"-6.45";"1";"MOL";"0";"21";"11";"6";"2";"323.0519";"1.57";"ACID";"C9H14N3O8P";"Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)c(=O)n1";"IERHLVCPSMICTF-CCXZUQQUSA-N"
"CHEMBL556578";"MORPHINE HYDROCHLORIDE";"(-)-MORPHINE HYDROCHLORIDE|EPIMORE|MORPH HCL|MORPHINE CHLORHYDRATE|MORPHINE HCL|MORPHINE HYDROCHLORIDE|MORPHINE HYDROCHLORIDE HYDRATE|MORPHINE HYDROCHLORIDE TRIHYDRATE|MORPHINI HYDROCHLORIDUM|MORPHINUM MURIATICUM|Morphine Hydro Chloride|THEBAMETTEN|VENDAL";"Small molecule";"4.0";"321.80";"17";"99";"1.20";"52.93";"4";"2";"0";"0";"N";"0.70";"10.26";"9.12";"0.90";"-0.60";"1";"MOL";"0";"21";"4";"2";"0";"285.1365";"2.59";"BASE";"C17H20ClNO3";"CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.Cl";"XCKKIKBIPZJUET-VYKNHSEDSA-N"
"CHEMBL1200701";"DICLOXACILLIN SODIUM";"BRL-1702|DICLOXACILLIN SODIUM|DICLOXACILLIN SODIUM HYDRATE|DICLOXACILLIN SODIUM MONOHYDRATE|DICLOXACILLIN SODIUM SALT MONOHYDRATE|DICLOXACILLINUM NATRICUM|DYCILL|Dynapen|NSC-756726|P-1011|PATHOCIL|SODIUM DICLOXACILLIN|SODIUM DICLOXACILLIN MONOHYDRATE";"Small molecule";"4.0";"510.33";"11";"33";"3.20";"112.74";"6";"2";"0";"4";"N";"0.66";"3.75";"None";"2.91";"-0.38";"2";"MOL";"0";"30";"8";"2";"0";"469.0266";"-0.31";"ACID";"C19H18Cl2N3NaO6S";"Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].O.[Na+]";"SIGZQNJITOWQEF-VICXVTCVSA-M"
"CHEMBL15913";"CYTOSINE";"CYTOSINE|LAMIVUDINE IMPURITY C|LAMIVUDINE IMPURITY C RS|NSC-27787";"Small molecule";"2.0";"111.10";"6";"8";"-0.65";"71.77";"3";"2";"0";"0";"N";"0.47";"9.98";"None";"-1.24";"-1.24";"1";"MOL";"0";"8";"4";"3";"0";"111.0433";"0.31";"NEUTRAL";"C4H5N3O";"Nc1cc[nH]c(=O)n1";"OPTASPLRGRRNAP-UHFFFAOYSA-N"
"CHEMBL1164729";"FEBUXOSTAT";"ADENURIC|FEBUXOSTAT|NSC-758874|TMX-67|ULORIC";"Small molecule";"4.0";"316.38";"25";"111";"3.72";"83.21";"5";"1";"0";"5";"N";"0.91";"3.08";"0.39";"3.52";"0.06";"2";"MOL";"0";"22";"5";"1";"0";"316.0882";"-1.73";"ACID";"C16H16N2O3S";"Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O";"BQSJTQLCZDPROO-UHFFFAOYSA-N"
"CHEMBL770";"TOLAZOLINE";"NSC-35110|Priscoline|TOLAZINE|TOLAZOLINE|Tolazoline";"Small molecule";"4.0";"160.22";"26";"57";"1.23";"24.39";"2";"1";"0";"2";"Y";"0.69";"None";"10.25";"1.20";"-1.08";"1";"MOL";"0";"12";"2";"1";"0";"160.1000";"-0.18";"BASE";"C10H12N2";"c1ccc(CC2=NCCN2)cc1";"JIVZKJJQOZQXQB-UHFFFAOYSA-N"
"CHEMBL3989887";"TACROLIMUS";"ADOPORT|ADVAGRAF|ASTAGRAF XL|CAPEXION|ENVARSUS|ENVARSUS XR|FK 506|FR900506|MODIGRAF|PERIXIS|Prograf|Protopic|TACNI|TACROLIMUS|TACROLIMUS HYDRATE|VIVADEX";"Small molecule";"4.0";"822.05";"";"";"4.64";"178.36";"12";"3";"2";"7";"N";"0.18";"9.96";"None";"5.59";"5.59";"0";"MOL";"0";"57";"13";"3";"2";"803.4820";"1.42";"NEUTRAL";"C44H71NO13";"C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC.O";"NWJQLQGQZSIBAF-MLAUYUEBSA-N"
"CHEMBL3989676";"OXYPHENBUTAZONE";"NSC-757261|OXAZOLIDIN|OXIPHENBUTAZONE|OXYPHENBUTAZONE|OXYPHENBUTAZONE HYDRATE|OXYPHENBUTAZONE MONOHYDRATE|PHLOGASE|PHLOGISTOL|PHLOGONT|TANDERIL|TANDERIL CHLORAMPHEN|Tandearil";"Small molecule";"4.0";"342.40";"";"";"3.49";"60.85";"3";"1";"0";"5";"N";"0.86";"4.73";"None";"3.83";"1.83";"2";"MOL";"0";"24";"5";"1";"0";"324.1474";"0.26";"ACID";"C19H22N2O4";"CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O.O";"CNDQSXOVEQXJOE-UHFFFAOYSA-N"
"CHEMBL1796997";"HELIUM";"E-939|E939|HELIUM|HELIUM-4|INS NO.939|INS-939";"Small molecule";"4.0";"4.00";"1";"3";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"4.0026";"None";"None";"He";"[He]";"SWQJXJOGLNCZEY-UHFFFAOYSA-N"
"CHEMBL1762";"TOCAINIDE";"TOCAINIDE|Tocainide|W-36095";"Small molecule";"4.0";"192.26";"146";"855";"1.59";"55.12";"2";"2";"0";"2";"Y";"0.75";"13.65";"8.23";"1.88";"1.00";"1";"MOL";"0";"14";"3";"3";"0";"192.1263";"-1.14";"NEUTRAL";"C11H16N2O";"Cc1cccc(C)c1NC(=O)C(C)N";"BUJAGSGYPOAWEI-UHFFFAOYSA-N"
"CHEMBL1725";"IOPROMIDE";"IOPROMIDE|PROSCOPE|ULTRAVIST (PHARMACY BULK)|ULTRAVIST 150|ULTRAVIST 240|ULTRAVIST 300|ULTRAVIST 370|Ultravist|ZK 35760|ZK-35760";"Small molecule";"4.0";"791.11";"8";"67";"-0.41";"168.66";"8";"6";"2";"11";"N";"0.16";"11.09";"None";"-0.44";"-0.44";"1";"MOL";"0";"32";"11";"6";"3";"790.8698";"-0.89";"NEUTRAL";"C18H24I3N3O8";"COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I";"DGAIEPBNLOQYER-UHFFFAOYSA-N"
"CHEMBL1096979";"BENSERAZIDE";"BENSERAZIDE|BENSERAZIDE (AS HYDROCHLORIDE)|BENSERAZIDE HCL|BENSERAZIDE HYDROCHLORIDE|NSC-755907|RO 4-4602|RO-4-4602|SERAZIDE";"Small molecule";"4.0";"257.25";"24";"56";"-1.76";"148.07";"7";"7";"1";"5";"N";"0.24";"8.66";"7.48";"-1.90";"-2.07";"1";"MOL";"0";"18";"8";"8";"1";"257.1012";"0.54";"NEUTRAL";"C10H15N3O5";"NC(CO)C(=O)NNCc1ccc(O)c(O)c1O";"BNQDCRGUHNALGH-UHFFFAOYSA-N"
"CHEMBL4297408";"NGX-267";"AF-267B|NGX-267|NGX267";"Small molecule";"2.0";"214.33";"";"";"1.05";"32.34";"3";"1";"0";"1";"Y";"0.71";"11.85";"8.35";"1.36";"0.36";"0";"MOL";"0";"14";"3";"1";"0";"214.1140";"-0.07";"NEUTRAL";"C10H18N2OS";"CC[C@@H]1SC2(CCN(C)CC2)NC1=O";"PHOZOHFUXHPOCK-QMMMGPOBSA-N"
"CHEMBL1200483";"PHENMETRAZINE HYDROCHLORIDE";"NSC-405728|PHENMETRALINE HYDROCHLORIDE|PHENMETRAZINE HCL|PHENMETRAZINE HYDROCHLORIDE|Phenmetrazine chloride|Preludin";"Small molecule";"4.0";"213.71";"1";"6";"1.74";"21.26";"2";"1";"0";"1";"Y";"0.71";"None";"8.22";"1.79";"0.91";"1";"MOL";"0";"13";"2";"1";"0";"177.1154";"0.58";"NEUTRAL";"C11H16ClNO";"CC1NCCOC1c1ccccc1.Cl";"VJNXVAVKCZJOFQ-UHFFFAOYSA-N"
"CHEMBL1231574";"LEVOMEFOLIC ACID";"(6S)-5-METHYLTETRAHYDROFOLATE|5- METHYLTETRAHYDROFOLATE|5-MTHF|Bodyfolin|L-5-MTHF|L-METHYLFOLATE|LEVOMEFOLATE|LEVOMEFOLIC ACID|LEVOMEFOLINIC ACID|LMSR|Metafolin|Nutrifolin";"Small molecule";"4.0";"459.46";"2";"3";"-0.26";"202.77";"9";"7";"1";"9";"N";"0.26";"2.56";"5.30";"-2.98";"-7.66";"2";"MOL";"0";"33";"13";"8";"2";"459.1866";"0.27";"ACID";"C20H25N7O6";"CN1c2c([nH]c(N)nc2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1";"ZNOVTXRBGFNYRX-STQMWFEESA-N"
"CHEMBL132530";"FORMESTANE";"4-OH-ANDROSTENE-3,17-DIONE|CGP 32349|CGP-32349|FORMESTANE|LENTARON|NSC-282175";"Small molecule";"4.0";"302.41";"91";"243";"3.97";"54.37";"3";"1";"0";"0";"N";"0.74";"9.21";"None";"3.41";"3.40";"0";"MOL";"0";"22";"3";"1";"0";"302.1882";"2.29";"NEUTRAL";"C19H26O3";"C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12";"OSVMTWJCGUFAOD-KZQROQTASA-N"
"CHEMBL479";"THIORIDAZINE";"DL-THIORIDAZINE|MELLARIL-S|MELLERETTE|MELLERIL|Mellaril|NOVORIDAZINE|RIDERIL|SONAPAX|THIORIDAZINE|THIORIDAZINE PROLONGATUM|THIORIL|TP-21";"Small molecule";"4.0";"370.59";"224";"2655";"5.89";"6.48";"4";"0";"1";"4";"N";"0.62";"None";"8.93";"5.47";"3.93";"2";"MOL";"0";"25";"2";"0";"1";"370.1537";"-1.03";"BASE";"C21H26N2S2";"CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2";"KLBQZWRITKRQQV-UHFFFAOYSA-N"
"CHEMBL3039113";"THEANINE";"L-THEANINE|NSC-21308|THEANINE";"Small molecule";"3.0";"174.20";"3";"3";"-0.69";"92.42";"3";"3";"0";"5";"N";"0.51";"2.35";"9.31";"-3.42";"-3.43";"0";"MOL";"0";"12";"5";"4";"0";"174.1004";"0.13";"ZWITTERION";"C7H14N2O3";"CCNC(=O)CC[C@H](N)C(=O)O";"DATAGRPVKZEWHA-YFKPBYRVSA-N"
"CHEMBL4297562";"DKN-01";"DKN 01|DKN-01|DKN01|LY-2812176|LY2812176|SIREXATAMAB";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297748";"EP-100";"EP 100|EP-100|EP-100 (PEPTIDE)|EP100";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2218860";"GADOBUTROL";"BAY86-4875|GADAVIST|GADOBUTROL|GADOGRAF|GADOVIST|PROTOVIST|ZK 135079|ZK-135079";"Small molecule";"4.0";"604.72";"3";"18";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"605.1332";"None";"None";"C18H31GdN4O9";"";""
"CHEMBL4594355";"APL-501";"APL-501|CBT-501|GB-226|GB226|GENOLIMZUMAB|GEPTANOLIMAB";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201301";"MANGAFODIPIR";"MANGAFODIPIR";"Small molecule";"4.0";"691.38";"1";"14";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"691.0614";"None";"None";"C22H30MnN4O14P2";"";""
"CHEMBL1235478";"PLATINUM";"C.I. 77795|METALLIC PLATINUM|PLATINA L|PLATINUM|PLATINUM BLACK|PLATINUM METALLICUM|PLATINUM POWDER|PLATINUM, ELEMENTAL";"Small molecule";"3.0";"195.08";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"1";"None";"None";"None";"None";"194.9648";"None";"None";"Pt";"";""
"CHEMBL4297797";"NNC0114-0006";"NN-8828|NN-9828|NNC0114-0006";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4298129";"HUMAN COAGULATION FACTOR VIII/VON WILLEBRAND FACTOR COMPLEX";"HUMAN COAGULATION FACTOR VIII/VON WILLEBRAND FACTOR COMPLEX|WILATE";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4594359";"PALTUSOTINE";"PALTUSOTINE";"Small molecule";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095225";"DAZCAPISTAT";"BLD 2660|BLD-2660|BLD2660|DAZCAPISTAT";"Small molecule";"2.0";"395.39";"";"";"2.18";"115.29";"5";"2";"0";"7";"N";"0.60";"12.66";"None";"2.39";"2.39";"3";"MOL";"0";"29";"7";"3";"0";"395.1281";"-0.74";"NEUTRAL";"C21H18FN3O4";"Cc1nc(-c2ccccc2F)c(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)o1";"XYQHCMDVGIJOTA-UHFFFAOYSA-N"
"CHEMBL1200948";"TRIMIPRAMINE MALEATE";"NSC-758386|STANGYL|Surmontil|TRIMIPRAMINE MALEATE";"Small molecule";"4.0";"410.51";"25";"74";"4.12";"6.48";"2";"0";"0";"4";"N";"0.84";"None";"9.42";"4.76";"2.75";"2";"MOL";"0";"22";"2";"0";"0";"294.2096";"-0.60";"BASE";"C24H30N2O4";"CC(CN(C)C)CN1c2ccccc2CCc2ccccc21.O=C(O)/C=C\C(=O)O";"YDGHCKHAXOUQOS-BTJKTKAUSA-N"
"CHEMBL1705709";"SODIUM FEREDETATE";"EDETIC ACID SODIUM IRON SALT|EDTA FERRIC SODIUM SALT|EDTA IRON(III) SODIUM SALT|EDTA, IRON (III) SODIUM|FERRAZONE|FERRIC SODIUM EDETATE|FERROSTRANE|NSC-5237|SODIUM FEREDETATE|SODIUM IRON EDTA|SODIUM IRONEDETATE|SYBRON|SYTRON";"Small molecule";"4.0";"367.05";"6";"12";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"366.9841";"None";"None";"C10H12FeN2NaO8";"";""
"CHEMBL5095320";"LACTOFERRIN, BOVINE";"BOVINE LACTOFERRIN|COWS MILK-DERIVED LACTOFERRIN|LACTOFERRIN, BOVINE";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4802184";"TRIMIX";"TRIMIX";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3559671";"POLYVINYL ALCOHOL";"E-1203|ETHENOL, HOMOPOLYMER|HYDROLYSED POLYVINYL ACETATE|HYDROLYZED POLYVINYL ACETATE|HYPOTEARS|HYPOTEARS PF|INS-1203|LIQUIFILM|Liquifilm Tears|POLYALC|POLYVINYL ALCOHOL|POLYVINYL ALCOHOL, UNSPECIFIED|SNO TEARS";"Small molecule";"4.0";"";"106";"267";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108184";"CROFELEMER";"CROFELEMER|FULYZAQ|MYTESI|NP-303|Provir|SP-303|TRN-002|Virend";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL990";"BUTENAFINE";"BUTENAFINE|Butenafine|Mentax|Mentax-TC";"Small molecule";"4.0";"317.48";"134";"758";"5.77";"3.24";"1";"0";"1";"4";"N";"0.59";"None";"9.06";"6.17";"4.51";"3";"MOL";"0";"24";"1";"0";"1";"317.2143";"-1.16";"BASE";"C23H27N";"CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12";"ABJKWBDEJIDSJZ-UHFFFAOYSA-N"
"CHEMBL2103822";"TASIMELTEON";"BMS-214,778|BMS-214778|HETLIOZ|HETLIOZ LQ|TASIMELTEON|VEC-162";"Small molecule";"4.0";"245.32";"29";"77";"2.25";"38.33";"2";"1";"0";"4";"N";"0.88";"None";"None";"1.98";"1.98";"1";"MOL";"0";"18";"3";"1";"0";"245.1416";"0.00";"NEUTRAL";"C15H19NO2";"CCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1CCO2";"PTOIAAWZLUQTIO-GXFFZTMASA-N"
"CHEMBL2105581";"VERALIPRIDE";"AGRADIL|AGREAL|VERALIPRIDE";"Small molecule";"4.0";"383.47";"";"";"0.73";"110.96";"6";"2";"0";"8";"N";"0.64";"10.06";"7.77";"0.55";"0.03";"1";"MOL";"0";"26";"8";"3";"0";"383.1515";"-1.21";"NEUTRAL";"C17H25N3O5S";"C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC";"RYJXBGGBZJGVQF-UHFFFAOYSA-N"
"CHEMBL58510";"CHLOROQUINE PHOSPHATE";"ARECHIN|AVLOCLOR|Aralen|CHLOROQUINE DIPHOSPHATE|CHLOROQUINE PHOSPHATE|CHLOROQUINI PHOSPHAS|Chloroquine Diphosphate|Chloroquine Phosphate|MALAQUIN|MALARIVON|NSC-14050|RESOCHIN|SN-7618|WR-1522";"Small molecule";"4.0";"515.87";"49";"325";"4.81";"28.16";"3";"1";"0";"8";"N";"0.76";"None";"10.32";"3.93";"0.88";"2";"MOL";"0";"22";"3";"1";"0";"319.1815";"-1.27";"BASE";"C18H32ClN3O8P2";"CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=P(O)(O)O.O=P(O)(O)O";"QKICWELGRMTQCR-UHFFFAOYSA-N"
"CHEMBL1201155";"LOXAPINE SUCCINATE";"CL 71563|CL-71563|LOXAPAC|LOXAPINE SUCCINATE|Loxapine|Loxitane|NSC-759578";"Small molecule";"4.0";"445.90";"44";"105";"3.77";"28.07";"4";"0";"0";"0";"N";"0.74";"None";"7.18";"3.46";"3.26";"2";"MOL";"0";"23";"4";"0";"0";"327.1138";"-0.75";"NEUTRAL";"C22H24ClN3O5";"CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1.O=C(O)CCC(=O)O";"YQZBAXDVDZTKEQ-UHFFFAOYSA-N"
"CHEMBL1184360";"DIAMTHAZOLE";"DIAMTHAZOLE|DIMAZOLE";"Small molecule";"4.0";"293.44";"5";"8";"3.08";"28.60";"5";"0";"0";"7";"N";"0.78";"None";"9.28";"3.48";"1.60";"2";"MOL";"0";"20";"4";"0";"0";"293.1562";"-2.35";"BASE";"C15H23N3OS";"CCN(CC)CCOc1ccc2nc(N(C)C)sc2c1";"WGMYEOIMVYADRJ-UHFFFAOYSA-N"
"CHEMBL155886";"CERAMIDE";"CERAMIDE";"Small molecule";"2.0";"343.55";"11";"15";"4.33";"69.56";"3";"3";"0";"17";"N";"0.34";"13.82";"None";"4.59";"4.59";"0";"MOL";"0";"24";"4";"3";"0";"343.3086";"0.90";"NEUTRAL";"C20H41NO3";"CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(C)=O";"CRJGESKKUOMBCT-VQTJNVASSA-N"
"CHEMBL2107567";"CALCIUM PHOSPHATE, DIBASIC";"CALCII HYDROGENOPHOSPHAS|CALCIUM (AS PHOSPHATE,DIBASIC)|CALCIUM PHOSPHATE|CALCIUM PHOSPHATE (DIBASIC)|CALCIUM PHOSPHATE DIBASIC|CALCIUM PHOSPHATE, DIBASIC|CALCIUM PHOSPHATE, DIHYDRATE|CALCIUM PHOSPHATE,DIBASIC|DIBASIC CALCIUM PHOSPHATE|DIBASIC CALCIUM PHOSPHATE HYDRATE|DICALCIUM PHOSPHATE|DICALCIUM PHOSPHATE ANHYDROUS|DICALCIUM PHOSPHATE DIHYDRATE|E-341(II)|INS-341(II)|OSTRAM|SECONDARY CALCIUM PHOSPHATE";"Small molecule";"4.0";"136.06";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"135.9238";"None";"None";"HCaO4P";"O=P([O-])([O-])O.[Ca+2]";"FUFJGUQYACFECW-UHFFFAOYSA-L"
"CHEMBL447878";"N-ACETYLGLUCOSAMINE ";"N-ACETYLGLUCOSAMINE |N-Acetyl Glucosamine";"Small molecule";"2.0";"221.21";"16";"114";"-3.08";"119.25";"6";"5";"0";"2";"N";"0.34";"11.60";"None";"-3.22";"-3.22";"0";"MOL";"0";"15";"7";"5";"0";"221.0899";"2.02";"NEUTRAL";"C8H15NO6";"CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O";"OVRNDRQMDRJTHS-FMDGEEDCSA-N"
"CHEMBL1201773";"PRASUGREL HYDROCHLORIDE";"EFFIENT|LY640315|PRASU DOC|PRASUGREL HCL|PRASUGREL HYDROCHLORIDE";"Small molecule";"4.0";"409.91";"1";"2";"3.89";"46.61";"5";"0";"0";"5";"N";"0.75";"None";"5.12";"4.31";"4.30";"2";"MOL";"0";"26";"4";"0";"0";"373.1148";"-0.92";"NEUTRAL";"C20H21ClFNO3S";"CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2.Cl";"JALHGCPDPSNJNY-UHFFFAOYSA-N"
"CHEMBL1200574";"SODIUM CHLORIDE";"0.9% NACL|0.9% SALINE|0.9% SALINE SOLUTION|10% SODIUM CHLORIDE INJECTION|AQSIA (BALANCED SALT SOLN)|ASKINA|ASKINA JET|B1655|BALANCED SALT|BRONCHO SALINE|BSS (BALANCED SALT SOLN)|FLOWFUSOR|FRESENIUS|HYPROMELLOSE IN RINGERS SOLN|IOCARE (BALANCED SALT SOLN)|IRRICLENS|ISOT SALINE|ISOTONIC|ISOTONIC SALINE|ISOTONIC SODIUM CHLORIDE SOLUTION|LABMIST|LOCKES|LS-1700|MACOPERF|MINIVERSOL|MURO 128|NACL 0.9%|NINE LIVES|NORMAL SALINE|NORMASOL|NSC-77364|OFT CUSI ANTIEDEMA|OPTIFLO S|PHYSIOMER|RINGER'S|RINGER-LOCKE|RNS-60 COMPONENT SALINE|RNS60 COMPONENT SALINE|S-CHLOR SF|SALEX|SALINE|SALINE SOLUTION|SALINE STERIPOULE|SALINEX|SEA WATER|SLOW SOD|SODICLOR|SODIUM CHLORIDE|SODIUM CHLORIDE 14.6%|SODIUM CHLORIDE 23.4%|SODIUM CHLORIDE SOLUTION|SODIUM CHLORIDE, HYPERTONIC|STERAC|STERI-WASH|STERIJET|SYRISAL|Sodium Chloride, Hypertonic|TOPICLENS|TUBILUX|Table Salt|URIFLEX-S|URIFLEX-SP|UROCLENS|VITACLEAN";"Small molecule";"4.0";"58.44";"15";"136";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"57.9586";"None";"None";"ClNa";"[Cl-].[Na+]";"FAPWRFPIFSIZLT-UHFFFAOYSA-M"
"CHEMBL3545333";"MK-0773";"MK-0773|PF-05314882";"Small molecule";"2.0";"479.60";"";"";"4.13";"90.98";"4";"2";"0";"3";"N";"0.69";"9.84";"2.82";"2.36";"2.36";"2";"MOL";"0";"35";"7";"2";"0";"479.2697";"0.30";"NEUTRAL";"C27H34FN5O2";"CN1C(=O)C(F)=C[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4C(=O)NCc4nc5ncccc5[nH]4)C3CCC12";"GBEUKTWTUSPHEE-PAWGCEJPSA-N"
"CHEMBL1563";"DAUNORUBICIN HYDROCHLORIDE";"Cerubidine|DAUNORUBICIN (AS HYDROCHLORIDE)|DAUNORUBICIN HCL|DAUNORUBICIN HYDROCHLORIDE|Daunoxome|FI 6339 HYDROCHLORIDE|FI 6339 [AS THE BASE]|FI-6339|FI-6339 HYDROCHLORIDE|NDC 0082-4155|NDC-0082-4155|NSC-82151|RP 13057 HYDROCHLORIDE|RP 13057 [AS THE BASE)|RP-13057|RP-13057 HYDROCHLORIDE";"Small molecule";"4.0";"563.99";"122";"277";"1.03";"185.84";"11";"5";"2";"4";"N";"0.31";"8.00";"9.09";"1.34";"0.91";"2";"MOL";"0";"38";"11";"6";"3";"527.1791";"1.75";"BASE";"C27H30ClNO10";"COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl";"GUGHGUXZJWAIAS-QQYBVWGSSA-N"
"CHEMBL1017";"TELMISARTAN";"BIBR 277 SE|BIBR-277|BIBR-277 SE|BIBR-277-SE|BIBR-277SE|C09CA07|KINZALMONO|Micardis|PRITOR|SEMINTRA|TELMISARTAN|TELMISARTAN ACTAVIS|TELMISARTAN TEVA|TOLURA";"Small molecule";"4.0";"514.63";"118";"543";"7.26";"72.94";"5";"1";"2";"7";"N";"0.24";"3.62";"5.86";"6.13";"4.86";"6";"MOL";"0";"39";"6";"1";"2";"514.2369";"-0.99";"ACID";"C33H30N4O2";"CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1";"RMMXLENWKUUMAY-UHFFFAOYSA-N"
"CHEMBL90";"HISTAMINE";".BETA.-AMINOETHYLGLYOXALINE|ERGAMINE|ERGOTIDINE|HISTAMINE|Histamine|NSC-33792";"Small molecule";"4.0";"111.15";"83";"561";"-0.09";"54.70";"2";"2";"0";"2";"Y";"0.56";"None";"9.58";"-0.70";"-2.85";"1";"MOL";"0";"8";"3";"3";"0";"111.0796";"0.00";"BASE";"C5H9N3";"NCCc1c[nH]cn1";"NTYJJOPFIAHURM-UHFFFAOYSA-N"
"CHEMBL1200538";"BETAMETHASONE ACETATE";"BETAMETHASONE 21-ACETATE|BETAMETHASONE ACETATE|NSC-759196";"Small molecule";"4.0";"434.50";"5";"26";"2.47";"100.90";"6";"2";"0";"3";"N";"0.66";"12.44";"None";"2.12";"2.12";"0";"MOL";"0";"31";"6";"2";"0";"434.2105";"2.00";"NEUTRAL";"C24H31FO6";"CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C";"AKUJBENLRBOFTD-QZIXMDIESA-N"
"CHEMBL1711";"ISOPROTERENOL HYDROCHLORIDE";"AEROTROL|Aerolone|DL-ISOPRENALINE HYDROCHLORIDE|EUSPIRAN|ISOMENYL|ISOPRENALINE HYDROCHLORIDE|ISOPRENALINE HYDROCHLORIDE, DL-|ISOPROPYLARTERENOL HYDROCHLORIDE|ISOPROTERENOL HCL|ISOPROTERENOL HYDROCHLORIDE|ISOVON|Imuprel|Isoprenaline|Isoproterenol Hydrochloride|Isuprel|L-ISOPRENALINE HYDROCHLORIDE|MISTAREL|Medihaler-Iso|NORISODRINE AEROTROL|NSC-37745|NSC-89747|Norisodrine|Oriconazole|SUSCARDIA|VAPO-ISO";"Small molecule";"4.0";"247.72";"48";"111";"1.13";"72.72";"4";"4";"0";"4";"N";"0.56";"9.81";"8.96";"0.24";"-0.99";"1";"MOL";"0";"15";"4";"4";"0";"211.1208";"0.50";"BASE";"C11H18ClNO3";"CC(C)NCC(O)c1ccc(O)c(O)c1.Cl";"IROWCYIEJAOFOW-UHFFFAOYSA-N"
"CHEMBL95431";"CARBOXYAMIDOTRIAZOLE";"CARBOXYAMIDOTRIAZOLE|L 651582|NSC-609974";"Small molecule";"3.0";"424.68";"97";"143";"3.20";"116.89";"6";"2";"0";"5";"N";"0.61";"13.08";"0.38";"4.16";"4.16";"3";"MOL";"0";"27";"7";"4";"0";"423.0057";"-1.56";"NEUTRAL";"C17H12Cl3N5O2";"NC(=O)c1nnn(Cc2cc(Cl)c(C(=O)c3ccc(Cl)cc3)c(Cl)c2)c1N";"WNRZHQBJSXRYJK-UHFFFAOYSA-N"
"CHEMBL1230314";"ESTETROL";"15.ALPHA.-HYDROXYESTRIOL|E-4|E4|ESTETROL|ESTETROL (ANHYDROUS)|ESTETROL (HYDROUS)|ESTETROL ANHYDROUS|ESTETROL HYDRATE|ESTETROL MONOHYDRATE";"Small molecule";"4.0";"304.39";"4";"8";"1.55";"80.92";"4";"4";"0";"0";"N";"0.59";"10.33";"None";"1.67";"1.67";"1";"MOL";"0";"22";"4";"4";"0";"304.1675";"2.30";"NEUTRAL";"C18H24O4";"C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1[C@@H](O)[C@@H](O)[C@@H]2O";"AJIPIJNNOJSSQC-NYLIRDPKSA-N"
"CHEMBL1592";"QUINAPRIL";"C09AA06|CI-906|QUINAPRIL|Quinapril";"Small molecule";"4.0";"438.52";"123";"690";"2.57";"95.94";"5";"2";"0";"9";"N";"0.58";"3.70";"5.20";"1.96";"0.31";"2";"MOL";"0";"32";"7";"2";"0";"438.2155";"-0.32";"ACID";"C25H30N2O5";"CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O";"JSDRRTOADPPCHY-HSQYWUDLSA-N"
"CHEMBL539";"ACETIC ACID";"ACETIC|ACETIC ACID|ACETIC ACID GLACIAL|ACETIC ACID, DILUTED|ACETIC ACID, GLACIAL|ACETIC ACID,GLACIAL|ACETICUM ACIDUM|ACETOPYRINE|ACI-JEL|ACIDUM ACETICUM|ACIDUM ACETICUM GLACIALE|ACOPYRINE|ANTIPYRINE ACETYLSALICYLATE|Acetasol|Acetic Acid|Acetic Acid, Glacial|Acetic acid|DISTILLED VINEGAR|E-260|E260|EARCALM|FEMA NO. 2006|GLACIAL ACETIC ACID|INS NO.260|INS-260|NSC-111201|NSC-112209|NSC-115870|NSC-127175|NSC-132953|NSC-406306|ORTHOACETIC ACID|Orlex|PYROSAL|VINEGAR|VINEGAR ACID|Vosol";"Small molecule";"4.0";"60.05";"20";"128";"0.09";"37.30";"1";"1";"0";"0";"Y";"0.43";"4.54";"None";"-0.22";"-3.00";"0";"MOL";"0";"4";"2";"1";"0";"60.0211";"0.47";"ACID";"C2H4O2";"CC(=O)O";"QTBSBXVTEAMEQO-UHFFFAOYSA-N"
"CHEMBL46058";"ETHYL CHLORIDE";"CHLOROETHANE|ETHYL CHLORIDE|Ethyl Chloride";"Small molecule";"4.0";"64.52";"3";"4";"1.25";"0.00";"0";"0";"0";"0";"Y";"0.37";"None";"None";"1.19";"1.19";"0";"MOL";"0";"3";"0";"0";"0";"64.0080";"-0.36";"None";"C2H5Cl";"CCCl";"HRYZWHHZPQKTII-UHFFFAOYSA-N"
"CHEMBL272980";"MOCETINOSTAT";"MGCD-0103|MGCD0103|MOCETINOSTAT";"Small molecule";"2.0";"396.45";"48";"247";"3.99";"105.82";"6";"3";"0";"6";"N";"0.43";"None";"4.37";"3.00";"3.00";"4";"MOL";"0";"30";"7";"4";"0";"396.1699";"-1.45";"NEUTRAL";"C23H20N6O";"Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1";"HRNLUBSXIHFDHP-UHFFFAOYSA-N"
"CHEMBL1162144";"PYRUVATE";"2-Oxopropanoate|PYRUVATE";"Small molecule";"2.0";"88.06";"17";"28";"-0.34";"54.37";"2";"1";"0";"1";"Y";"0.45";"2.93";"None";"0.07";"-3.42";"0";"MOL";"0";"6";"3";"1";"0";"88.0160";"0.61";"ACID";"C3H4O3";"CC(=O)C(=O)O";"LCTONWCANYUPML-UHFFFAOYSA-N"
"CHEMBL1323";"DARUNAVIR";"(-)-DARUNAVIR|DARUNAVIR|MC-114|PREZISTA|TMC 114|TMC-114|TMC-41629|TMC114|UIC-94017|UIC-940T";"Small molecule";"4.0";"547.67";"29";"671";"2.38";"140.42";"8";"3";"1";"11";"N";"0.36";"13.59";"2.39";"2.82";"2.82";"2";"MOL";"0";"38";"10";"4";"1";"547.2352";"0.12";"NEUTRAL";"C27H37N3O7S";"CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1";"CJBJHOAVZSMMDJ-HEXNFIEUSA-N"
"CHEMBL719";"MUPIROCIN";"BACTODERM|BRL 4910A|BRL-4910A|Bactroban|Centany|MUPIROCIN|NSC-759182|PSEUDOMONIC ACID|TRANS-PSEUDOMONIC ACID|TURIXIN";"Small molecule";"4.0";"500.63";"53";"349";"2.59";"146.05";"8";"4";"1";"16";"N";"0.11";"4.83";"None";"2.45";"-0.07";"0";"MOL";"0";"35";"9";"4";"1";"500.2985";"1.70";"ACID";"C26H44O9";"C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O";"MINDHVHHQZYEEK-HBBNESRFSA-N"
"CHEMBL431701";"SILYBIN A";"NSC-651520|SILIBININ A|SILYBIN A|SILYMARIN I|Silymarin";"Small molecule";"3.0";"482.44";"64";"206";"2.36";"155.14";"10";"5";"0";"4";"N";"0.37";"7.75";"None";"2.63";"2.47";"3";"MOL";"0";"35";"10";"5";"0";"482.1213";"1.96";"NEUTRAL";"C25H22O10";"COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O";"SEBFKMXJBCUCAI-HKTJVKLFSA-N"
"CHEMBL454950";"TETRACYCLINE HYDROCHLORIDE";"ACHROMYCIN V|ACTISITE|Achromycin|Bristacycline|Cyclopar|LATYCIN|NEOCYCLINE B|NSC-757338|Panmycin|RETET|ROBITET|Sumycin|TETRACHEL|TETRACYCLINE HCL|TETRACYCLINE HYDROCHLORIDE|TETRACYCLINI HYDROCHLORIDUM|TETRAMED|TOPICYCLINE|Tetracyn|VETQUAMYCIN 324";"Small molecule";"4.0";"480.90";"30";"98";"-0.21";"181.62";"9";"6";"1";"2";"N";"0.34";"2.91";"8.81";"-3.47";"-3.70";"1";"MOL";"0";"32";"10";"7";"1";"444.1533";"1.70";"ZWITTERION";"C22H25ClN2O8";"CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12.Cl";"XMEVHPAGJVLHIG-FMZCEJRJSA-N"
"CHEMBL190677";"BENZOIN";"BENZOIN|BENZOIN RESIN|BENZOIN RESIN, UNSPECIFIED|BENZOIN TINCTURE|BENZOIN USP|BENZOYLPHENYLCARBINOL|Benzoin|DESYL ALCOHOL|DL-BENZOIN|FEMA NO. 2132|GUM BENZOIN|GUM BENZOIN TINCTURE|NSC-8082";"Small molecule";"4.0";"212.25";"19";"41";"2.60";"37.30";"2";"1";"0";"3";"Y";"0.79";"12.62";"None";"2.65";"2.65";"2";"MOL";"0";"16";"2";"1";"0";"212.0837";"-0.10";"NEUTRAL";"C14H12O2";"O=C(c1ccccc1)C(O)c1ccccc1";"ISAOCJYIOMOJEB-UHFFFAOYSA-N"
"CHEMBL405";"AMPHETAMINE";"ADZENYS ER|ADZENYS XR-ODT|AMFETAMIN|AMFETAMINE|AMPHETAMINE|AMPHETAMINE RESIN COMPLEX|AMPHETAMINE, DL-|Amphetamine|DYANAVEL|DYANAVEL XR|NOREPHEDRANE|NSC-27159";"Small molecule";"4.0";"135.21";"31";"98";"1.58";"26.02";"1";"1";"0";"2";"Y";"0.65";"None";"10.01";"1.80";"-0.67";"1";"MOL";"0";"10";"1";"2";"0";"135.1048";"-0.02";"BASE";"C9H13N";"CC(N)Cc1ccccc1";"KWTSXDURSIMDCE-UHFFFAOYSA-N"
"CHEMBL1201073";"SUCCIMER";"Chemet|DIM-SA|DMS-A|DMSA|Dimercaptosuccinic Acid|MESO-2,3-DIMERCAPTOSUCCINIC ACID|RO 1-7977|SUCCIMER";"Small molecule";"4.0";"182.22";"8";"51";"-0.25";"74.60";"4";"4";"0";"3";"N";"0.45";"3.37";"None";"0.26";"-5.10";"0";"MOL";"0";"10";"4";"2";"0";"181.9708";"0.24";"ACID";"C4H6O4S2";"O=C(O)[C@@H](S)[C@@H](S)C(=O)O";"ACTRVOBWPAIOHC-XIXRPRMCSA-N"
"CHEMBL266125";"IBODUTANT";"IBODUTANT|Ibodutant|MEN15596";"Small molecule";"3.0";"644.88";"3";"10";"5.23";"99.77";"6";"3";"2";"11";"N";"0.27";"12.37";"10.03";"5.08";"2.49";"3";"MOL";"0";"46";"8";"3";"2";"644.3396";"-1.14";"BASE";"C37H48N4O4S";"Cc1ccc2cc(C(=O)NC3(C(=O)N[C@H](Cc4ccccc4)C(=O)NCC4CCN(CC5CCOCC5)CC4)CCCC3)sc2c1";"YQYSVMKCMIUCHY-WJOKGBTCSA-N"
"CHEMBL1200586";"PRILOCAINE HYDROCHLORIDE";"ASTRA 1512|CITANEST HYDROCHLORIDE|CITANEST PLAIN|CITANEST PLAIN DENTAL|Citanest|L-67|NSC-758432|PRILOCAINE HCL|PRILOCAINE HYDROCHLORIDE|PROPITOCAINE HYDROCHLORIDE|XYLONEST";"Small molecule";"4.0";"256.78";"24";"36";"2.32";"41.13";"2";"2";"0";"5";"N";"0.80";"13.51";"8.82";"2.68";"1.25";"1";"MOL";"0";"16";"3";"2";"0";"220.1576";"-1.49";"BASE";"C13H21ClN2O";"CCCNC(C)C(=O)Nc1ccccc1C.Cl";"BJPJNTKRKALCPP-UHFFFAOYSA-N"
"CHEMBL4065616";"REMDESIVIR";"GS 5734|GS-5734|REMDESIVIR|VEKLURY";"Small molecule";"4.0";"602.59";"39";"260";"2.31";"203.55";"13";"4";"2";"13";"N";"0.16";"10.23";"0.59";"2.01";"2.01";"3";"MOL";"0";"42";"14";"5";"2";"602.2254";"0.09";"NEUTRAL";"C27H35N6O8P";"CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1";"RWWYLEGWBNMMLJ-YSOARWBDSA-N"
"CHEMBL67279";"TALABOSTAT";"PT-100|TALABOSTAT|Valinyl-L-Boroproline";"Small molecule";"3.0";"214.07";"16";"101";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"214.1489";"None";"None";"C9H19BN2O3";"CC(C)[C@H](N)C(=O)N1CCC[C@H]1B(O)O";"FKCMADOPPWWGNZ-YUMQZZPRSA-N"
"CHEMBL430497";"TEBANICLINE";"TEBANICLINE";"Small molecule";"2.0";"198.65";"14";"44";"1.48";"34.15";"3";"1";"0";"3";"Y";"0.75";"None";"9.78";"1.01";"-1.32";"1";"MOL";"0";"13";"3";"1";"0";"198.0560";"-0.57";"BASE";"C9H11ClN2O";"Clc1ccc(OC[C@H]2CCN2)cn1";"MKTAGSRKQIGEBH-SSDOTTSWSA-N"
"CHEMBL621";"TRAZODONE";"Desyrel|J10.767K|TRAZODONE|TRITTICO|Trazodone|Trialodine";"Small molecule";"4.0";"371.87";"147";"455";"2.36";"45.78";"6";"0";"0";"5";"N";"0.69";"None";"7.09";"3.13";"2.96";"3";"MOL";"0";"26";"6";"0";"0";"371.1513";"-2.50";"NEUTRAL";"C19H22ClN5O";"O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12";"PHLBKPHSAVXXEF-UHFFFAOYSA-N"
"CHEMBL4298150";"SIPONIMOD FUMARATE";"MAYZENT|NVP-BAF312-AEA|SIPONIMOD FUMARATE|SIPONIMOD FUMARIC ACID|SIPONIMOD HEMIFUMARATE|SIPONIMOD HEMIFUMARIC ACID";"Small molecule";"4.0";"1149.28";"";"";"6.77";"62.13";"4";"1";"2";"9";"N";"0.30";"3.33";"8.50";"4.31";"4.28";"2";"MOL";"0";"37";"5";"1";"2";"516.2600";"-0.81";"ACID";"C62H74F6N4O10";"CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1.CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1.O=C(O)/C=C/C(=O)O";"JNLIKIBISICTMS-PEJBKAKVSA-N"
"CHEMBL3301604";"RALINEPAG";"APD-811|APD811|RALINEPAG|Ralinepag";"Small molecule";"3.0";"431.92";"24";"113";"5.52";"76.07";"4";"1";"1";"8";"N";"0.59";"4.10";"None";"5.12";"2.02";"2";"MOL";"0";"30";"6";"1";"1";"431.1500";"-0.83";"ACID";"C23H26ClNO5";"O=C(O)COC[C@H]1CC[C@H](COC(=O)N(c2ccccc2)c2ccc(Cl)cc2)CC1";"NPDKXVKJRHPDQT-IYARVYRRSA-N"
"CHEMBL3780740";"LOBEGLITAZONE SULFATE";"CKD-501|LOBEGLITAZONE SULFATE";"Small molecule";"3.0";"578.63";"2";"2";"3.69";"102.88";"9";"1";"0";"10";"N";"0.47";"6.62";"4.64";"4.31";"3.48";"3";"MOL";"0";"34";"9";"1";"0";"480.1467";"-0.73";"NEUTRAL";"C24H26N4O9S2";"COc1ccc(Oc2cc(N(C)CCOc3ccc(CC4SC(=O)NC4=O)cc3)ncn2)cc1.O=S(=O)(O)O";"IFBYQAMJTBOBHB-UHFFFAOYSA-N"
"CHEMBL1201068";"PROPIOMAZINE HYDROCHLORIDE";"Largon|PROPIOMAZINE HCL|PROPIOMAZINE HYDROCHLORIDE";"Small molecule";"4.0";"376.95";"";"";"4.83";"23.55";"4";"0";"0";"5";"N";"0.73";"None";"8.32";"4.55";"3.58";"2";"MOL";"0";"24";"3";"0";"0";"340.1609";"-1.05";"NEUTRAL";"C20H25ClN2OS";"CCC(=O)c1ccc2c(c1)N(CC(C)N(C)C)c1ccccc1S2.Cl";"UGVNGSMLNPWNNA-UHFFFAOYSA-N"
"CHEMBL4297220";"ASCIMINIB HYDROCHLORIDE";"ABL001-AAA|ASCIMINIB HYDROCHLORIDE|SCEMBLIX";"Small molecule";"4.0";"486.31";"";"";"3.46";"103.37";"6";"3";"0";"6";"N";"0.50";"None";"3.98";"3.86";"3.86";"3";"MOL";"0";"31";"8";"3";"0";"449.1066";"-1.65";"NEUTRAL";"C20H19Cl2F2N5O3";"Cl.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cc[nH]n2)c1";"HGCOOPLEWPBLOY-PFEQFJNWSA-N"
"CHEMBL3707349";"AMCASERTIB";"AMCASERTIB|BBI-503|BBI503";"Small molecule";"2.0";"539.71";"";"";"5.99";"90.12";"5";"3";"2";"9";"N";"0.23";"11.09";"9.04";"5.50";"3.85";"4";"MOL";"0";"39";"7";"3";"2";"539.2355";"-1.27";"BASE";"C31H33N5O2S";"CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(-c5ccccc5)n4)cc32)c1C";"QDWKGEFGLQMDAM-ULJHMMPZSA-N"
"CHEMBL1213135";"ERGONOVINE MALEATE";"CORNOCENTIN|ERGOMETRINE HYDROGEN MALEATE|ERGOMETRINE MALEATE|ERGOMETRINI HYDROGENOMALEAS|ERGONOVINE MALEATE|ERGOTRATE|ERMETRINE|Ergotrate Maleate|NSC-93752";"Small molecule";"4.0";"441.48";"6";"13";"1.53";"68.36";"3";"3";"0";"3";"N";"0.80";"None";"7.93";"1.07";"0.43";"2";"MOL";"0";"24";"5";"3";"0";"325.1790";"0.86";"NEUTRAL";"C23H27N3O6";"C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.O=C(O)/C=C\C(=O)O";"YREISLCRUMOYAY-IIPCNOPRSA-N"
"CHEMBL363387";"LIDORESTAT";"EML 676|EML-676|IDD 676|IDD-000676|IDD-000676-01|IDD-676|LIDORESTAT|LIDORESTAT ANHYDROUS|LINDOLRESTAT|LINDORESTAT";"Small molecule";"2.0";"376.36";"8";"54";"4.34";"55.12";"4";"1";"0";"4";"N";"0.54";"4.22";"1.45";"4.30";"1.28";"4";"MOL";"0";"26";"4";"1";"0";"376.0493";"-1.30";"ACID";"C18H11F3N2O2S";"O=C(O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2ccccc21";"KYHVTMFADJNSGS-UHFFFAOYSA-N"
"CHEMBL642";"ACEBUTOLOL";"ACEBUTOLOL|Acebutolol|C07AB04|Sectral";"Small molecule";"4.0";"336.43";"137";"440";"2.37";"87.66";"5";"3";"0";"10";"N";"0.57";"13.91";"9.57";"1.53";"-0.60";"1";"MOL";"0";"24";"6";"3";"0";"336.2049";"-0.95";"BASE";"C18H28N2O4";"CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1";"GOEMGAFJFRBGGG-UHFFFAOYSA-N"
"CHEMBL814";"FLUVOXAMINE";"FLUVOXAMINE|Fluvoxamine|N06AB08";"Small molecule";"4.0";"318.34";"48";"164";"3.20";"56.84";"4";"1";"0";"9";"N";"0.43";"None";"8.86";"2.80";"1.33";"1";"MOL";"0";"22";"4";"2";"0";"318.1555";"-0.69";"BASE";"C15H21F3N2O2";"COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1";"CJOFXWAVKWHTFT-XSFVSMFZSA-N"
"CHEMBL1411979";"METHAPYRILENE";"A 3322|A-3322|METAPYRILENE|METHAPYRILENE|PYRINISTOL|RESTRYL|SEMIKON|SLEEPWELL|TENALIN|THIONYLAN";"Small molecule";"4.0";"261.39";"120";"2410";"2.71";"19.37";"4";"0";"0";"6";"N";"0.80";"None";"8.76";"3.11";"1.73";"2";"MOL";"0";"18";"3";"0";"0";"261.1300";"-2.08";"BASE";"C14H19N3S";"CN(C)CCN(Cc1cccs1)c1ccccn1";"HNJJXZKZRAWDPF-UHFFFAOYSA-N"
"CHEMBL578";"ENALAPRIL";"C09AA02|ENALAPRIL|Enalapril|Lexxel|OLINAPRIL|Vaseretic|Vasotec";"Small molecule";"4.0";"376.45";"149";"2328";"1.60";"95.94";"5";"2";"0";"9";"N";"0.64";"3.67";"5.20";"0.59";"-1.06";"1";"MOL";"0";"27";"7";"2";"0";"376.1998";"-0.29";"ACID";"C20H28N2O5";"CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O";"GBXSMTUPTTWBMN-XIRDDKMYSA-N"
"CHEMBL2424780";"VESATOLIMOD";"GS-9620|VESATOLIMOD";"Small molecule";"2.0";"410.52";"11";"33";"2.79";"96.61";"7";"2";"0";"8";"N";"0.65";"11.82";"9.19";"3.37";"1.48";"2";"MOL";"0";"30";"8";"3";"0";"410.2430";"-0.97";"BASE";"C22H30N6O2";"CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2";"VFOKSTCIRGDTBR-UHFFFAOYSA-N"
"CHEMBL1771";"CLOPIDOGREL";"CLOPIDOGREL|CLOPIDOGREL 1A-PHARMA|CLOPIDOGREL ACINO|CLOPIDOGREL APOTEX|CLOPIDOGREL BENZENESULFONATE|CLOPIDOGREL BESILATE|CLOPIDOGREL BESYLATE|CLOPIDOGREL HEXAL|CLOPIDOGREL SANDOZ|CLOPIDOGREL-RATIOPHARM|Clopidogrel|GREPID|ISCOVER|NSC-758613|PLAVIX|R 130964|R-130964|SR 25990|SR-25990|ZYLLT";"Small molecule";"4.0";"321.83";"142";"708";"3.67";"29.54";"4";"0";"0";"3";"N";"0.81";"None";"4.77";"4.03";"4.03";"2";"MOL";"0";"21";"3";"0";"0";"321.0590";"-1.58";"NEUTRAL";"C16H16ClNO2S";"COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1";"GKTWGGQPFAXNFI-HNNXBMFYSA-N"
"CHEMBL2107145";"MAGNESIUM GLUCONATE";"";"Small molecule";"4.0";"414.60";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"414.0860";"None";"None";"C12H22MgO14";"O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Mg+2]";"CTUVIUYTHWPELF-IYEMJOQQSA-L"
"CHEMBL1274";"NILUTAMIDE";"Anadron|NILUTAMIDE|NSC-758683|Nilandron|RU 23908|RU-23908";"Small molecule";"4.0";"317.22";"45";"185";"2.45";"92.55";"4";"1";"0";"2";"N";"0.51";"None";"None";"2.25";"2.25";"1";"MOL";"0";"22";"7";"1";"0";"317.0623";"-1.46";"NEUTRAL";"C12H10F3N3O4";"CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O";"XWXYUMMDTVBTOU-UHFFFAOYSA-N"
"CHEMBL1200356";"CYCLACILLIN";"CALTHOR|CICLACILLIN|CYCLACILLIN|CYCLAPEN-W|Cyclapen|NSC-88789|VASTCILLIN|Vasticillin|WY-4508";"Small molecule";"4.0";"341.43";"76";"105";"0.28";"112.73";"5";"3";"0";"3";"N";"0.64";"3.30";"8.45";"-1.91";"-1.95";"0";"MOL";"0";"23";"7";"4";"0";"341.1409";"0.84";"ACID";"C15H23N3O4S";"CC1(C)S[C@@H]2[C@H](NC(=O)C3(N)CCCCC3)C(=O)N2[C@H]1C(=O)O";"HGBLNBBNRORJKI-WCABBAIRSA-N"
"CHEMBL421";"SULFASALAZINE";"AZULFIDINE EN-TABS|Azulfidine|Azulfidine EN|BENZOSULFA|COLIZINE|NSC-203730|NSC-667219|S.A.S.-500|S.a.s.|SALAZOPYRIN|SALAZOPYRIN E.C.|SALAZOPYRIN-EN|SALAZOSULFAPYRIDINE|SALICYLAZOSULFAPYRIDINE|SAS-500|SULFASALAZINE|SULFASALAZINUM|SULFASALAZOPYRIDINE|SULPHASALAZINE|Salazosulfapyridine|Salicylazosulfapyridine|UCINE";"Small molecule";"4.0";"398.40";"174";"2189";"3.70";"141.31";"7";"3";"0";"6";"N";"0.54";"3.23";"0.55";"4.25";"0.25";"3";"MOL";"0";"28";"9";"3";"0";"398.0685";"-1.07";"ACID";"C18H14N4O5S";"O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O";"NCEXYHBECQHGNR-QZQOTICOSA-N"
"CHEMBL1042";"CHOLECALCIFEROL";"7-DEHYDROCHOLESTEROL, ACTIVATED|ACCRETE D3|ACIFEROL D3|ADCAL-D3|AK R215 COMPONENT COLECALCIFEROL|AK-R215 COMPONENT COLECALCIFEROL|AVITICOL|BIO-VITAMIN D3|BIOLIFE VITAMIN D3|CACIT D3|CALCEOS|CALCI-D|CALCICHEW D3|CALCICHEW D3 FTE|CALCICHEW D3 ONCE DAILY|CALDRINK D3|CALFOVIT D3|CHOLECALCIFEROL|COLECAL D3|COLECALCIFEROL|COLECALCIFEROLUM|COLEKAL-D3|COLEVIT D3|CUBICOLE D3|Cholecalciferol|Colecalciferol|D-MAX|D-TRACETTEN|D-VIT3|D3 LEMON MELTS|D3-50|DEKRISTOL|DELSTEROL|DELTA-D|DEPARAL|DESUNIN|DLUX 400|Dihydrocholesterol|E-D3|EBIVIT|EVACAL D3|FULTIUM DAILY D3|FULTIUM-D3|HUX D3|INVITA D3|ISO D3|KORA LIQUID|NATECAL D3|NATURE'S REMEDY VITAMIN D3|NEO-D|NPHD3|NSC-375571|OSTEOCAPS D3|PLENACHOL|PRO D3|PRO D3 FOLIC|PRO D3 FORTE|PROVITINA|RICKETON|ROYALVIT D3|STEXEROL-D3|STIVIT-D3|SUNVIT-D3 1,000|SUNVIT-D3 10,000|SUNVIT-D3 2,000|SUNVIT-D3 20,000|SUNVIT-D3 3,000|SUNVIT-D3 400|SUNVIT-D3 5,000|SUNVIT-D3 50,000|SUNVIT-D3 800|SYNERVIT-D3|THEICAL D-3|THORENS|VIGANTOL|VIGANTOLETTEN|VIGANTOLETTEN 500|VIT D3 STREULI|VITA-D3|VITAMIN D|VITAMIN D (CHOLECALCIFEROL)|VITAMIN D ASSAY SYSTEM SUITABILITY|VITAMIN D-3|VITAMIN D3|VITAMIN D3 (AS CHOLECALCIFEROL)|Vitamin D 3|ZYMAD";"Small molecule";"4.0";"384.65";"159";"798";"7.62";"20.23";"1";"1";"1";"6";"N";"0.50";"None";"None";"7.13";"7.13";"0";"MOL";"0";"28";"1";"1";"1";"384.3392";"2.52";"NEUTRAL";"C27H44O";"C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12";"QYSXJUFSXHHAJI-YRZJJWOYSA-N"
"CHEMBL2110948";"POLDINE";"POLDINE";"Small molecule";"4.0";"340.44";"1";"2";"2.70";"46.53";"3";"1";"0";"5";"N";"0.67";"11.05";"None";"-0.97";"-0.97";"2";"MOL";"0";"25";"4";"1";"0";"340.1907";"0.50";"NEUTRAL";"C21H26NO3+";"C[N+]1(C)CCCC1COC(=O)C(O)(c1ccccc1)c1ccccc1";"CQRKVVAGMJJJSR-UHFFFAOYSA-N"
"CHEMBL4297511";"FIRIBASTAT";"FIRIBASTAT|QGC-001|QGC001|RB-150";"Small molecule";"3.0";"368.52";"";"";"-0.42";"160.78";"8";"4";"0";"11";"N";"0.21";"-1.26";"10.19";"-4.49";"-4.49";"0";"MOL";"0";"20";"8";"6";"1";"368.0204";"0.24";"ZWITTERION";"C8H20N2O6S4";"N[C@@H](CCS(=O)(=O)O)CSSC[C@@H](N)CCS(=O)(=O)O";"HJPXZXVKLGEMGP-YUMQZZPRSA-N"
"CHEMBL1229211";"DOLUTEGRAVIR";"DOLUTEGRAVIR|GSK 1349572|GSK-1349572|GSK1349572|S-349572|TIVICAY";"Small molecule";"4.0";"419.38";"44";"221";"1.35";"100.87";"6";"2";"0";"3";"N";"0.78";"10.10";"None";"1.10";"1.10";"2";"MOL";"0";"30";"8";"2";"0";"419.1293";"-0.92";"NEUTRAL";"C20H19F2N3O5";"C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12";"RHWKPHLQXYSBKR-BMIGLBTASA-N"
"CHEMBL2146126";"LITHIUM";"LITHIUM|Lithium";"Small molecule";"3.0";"7.95";"3";"33";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"8.0238";"None";"None";"HLi";"[LiH]";"SIAPCJWMELPYOE-UHFFFAOYSA-N"
"CHEMBL1201224";"CEFMENOXIME";"CEFMENOXIME|Cefmenoxime|SCE-1365";"Small molecule";"4.0";"511.57";"3";"20";"-0.87";"190.81";"14";"3";"2";"8";"N";"0.17";"2.73";"3.42";"-0.93";"-3.58";"2";"MOL";"0";"33";"14";"4";"2";"511.0515";"-1.16";"ACID";"C16H17N9O5S3";"CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1";"HJJDBAOLQAWBMH-YCRCPZNHSA-N"
"CHEMBL1029";"MIGLUSTAT";"BUTYLDEOXYNOJIRIMYCIN|MIGLUSTAT|N-BUTYLDEOXYNOJIRIMYCIN|OGT 918|OGT-918|Zavesca";"Small molecule";"4.0";"219.28";"56";"221";"-1.45";"84.16";"5";"4";"0";"4";"N";"0.46";"12.90";"8.49";"-1.18";"-2.30";"0";"MOL";"0";"15";"5";"4";"0";"219.1471";"1.24";"NEUTRAL";"C10H21NO4";"CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO";"UQRORFVVSGFNRO-UTINFBMNSA-N"
"CHEMBL3219616";"CP-866087";"CP-866,087|CP-866087";"Small molecule";"2.0";"426.58";"13";"23";"2.80";"69.64";"4";"2";"0";"6";"N";"0.75";"9.73";"10.40";"1.63";"-0.39";"2";"MOL";"0";"30";"5";"2";"0";"426.1977";"-0.30";"BASE";"C24H30N2O3S";"CC[C@]1(c2cccc(NS(C)(=O)=O)c2)[C@@H]2CN(CC3(O)Cc4ccccc4C3)C[C@@H]21";"ZBVPUFSKFGYNLC-FIDNPTQWSA-N"
"CHEMBL517231";"ISLATRAVIR";"ISLATRAVIR|ISLATRAVIR ANHYDROUS|MK-8591";"Small molecule";"3.0";"293.26";"9";"53";"-0.81";"119.31";"8";"3";"0";"2";"N";"0.49";"13.32";"0.79";"-0.42";"-0.42";"2";"MOL";"0";"21";"8";"4";"0";"293.0924";"0.58";"NEUTRAL";"C12H12FN5O3";"C#C[C@]1(CO)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O";"IKKXOSBHLYMWAE-QRPMWFLTSA-N"
"CHEMBL2013174";"VEDROPREVIR";"GS-9451|VEDROPREVIR";"Small molecule";"2.0";"910.53";"17";"52";"6.20";"193.78";"13";"4";"3";"16";"N";"0.13";"3.42";"5.74";"3.45";"2.46";"3";"MOL";"0";"63";"16";"4";"3";"909.3862";"-0.31";"ACID";"C45H60ClN7O9S";"CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OCCN4CCOCC4)ccc23)CN1C(=O)[C@@H](NC(=O)O[C@@H]1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O";"OTXAMWFYPMNDME-FQQWJMKMSA-N"
"CHEMBL2181927";"FINERENONE";"BAY 94-8862|BAY-94-8862|BAY94-8862|FINERENONE|Finerenone|KERENDIA";"Small molecule";"4.0";"378.43";"8";"19";"2.99";"110.26";"6";"2";"0";"5";"N";"0.83";"None";"6.06";"1.85";"1.83";"2";"MOL";"0";"28";"7";"3";"0";"378.1692";"-1.04";"NEUTRAL";"C21H22N4O3";"CCOc1ncc(C)c2c1[C@H](c1ccc(C#N)cc1OC)C(C(N)=O)=C(C)N2";"BTBHLEZXCOBLCY-QGZVFWFLSA-N"
"CHEMBL4594288";"LEVAMLODIPINE MALEATE";"AMLODIPINE MALEATE, S-|CONJUPRI|LEVAMLODIPINE MALEATE";"Small molecule";"4.0";"524.95";"";"";"2.27";"99.88";"7";"2";"0";"8";"N";"0.50";"None";"9.45";"1.64";"-0.37";"1";"MOL";"0";"28";"7";"3";"0";"408.1452";"-0.78";"BASE";"C24H29ClN2O9";"CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl.O=C(O)/C=C\C(=O)O";"TZNOWAJJWCGILX-HNUXRKMMSA-N"
"CHEMBL269259";"RIMIDUCID";"AP-1903|AP1903|RIMIDUCID";"Small molecule";"2.0";"1411.65";"3";"11";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1410.6774";"None";"None";"C78H98N4O20";"CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)NCCNC(=O)COc2cccc([C@@H](CCc3ccc(OC)c(OC)c3)OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](CC)c3cc(OC)c(OC)c(OC)c3)c2)c1)c1cc(OC)c(OC)c(OC)c1";"GQLCLPLEEOUJQC-ZTQDTCGGSA-N"
"CHEMBL4650368";"IRSENONTRINE";"E-2027|E2027|ER-592221-00|IRSENONTRINE";"Small molecule";"2.0";"390.44";"";"";"3.53";"82.03";"6";"1";"0";"3";"N";"0.58";"None";"3.86";"2.88";"2.88";"4";"MOL";"0";"29";"7";"1";"0";"390.1692";"-0.69";"NEUTRAL";"C22H22N4O3";"COc1ncc(C)c(-c2ccc3c(c2)[nH]c(=O)c2cnn([C@H]4CCOC4)c23)c1C";"CKJDCNZBABIEBZ-HNNXBMFYSA-N"
"CHEMBL2105965";"ACOLBIFENE HYDROCHLORIDE";"ACOLBIFENE HCL|ACOLBIFENE HYDROCHLORIDE|SCH-57068 HYDROCHLORIDE|SCH57068 HCL|SCH57068.HCL";"Small molecule";"2.0";"494.03";"";"";"6.03";"62.16";"5";"2";"1";"6";"N";"0.47";"8.39";"8.87";"4.91";"4.43";"3";"MOL";"0";"34";"5";"2";"1";"457.2253";"0.05";"BASE";"C29H32ClNO4";"CC1=C(c2ccc(O)cc2)[C@H](c2ccc(OCCN3CCCCC3)cc2)Oc2cc(O)ccc21.Cl";"BYQDPIXWTVEVEA-JMAPEOGHSA-N"
"CHEMBL3286830";"LORLATINIB";"LORBRENA|LORLATINIB|PF-06463922";"Small molecule";"4.0";"406.42";"46";"934";"2.80";"110.06";"7";"1";"0";"0";"N";"0.61";"None";"5.71";"1.63";"1.62";"3";"MOL";"0";"30";"8";"2";"0";"406.1554";"-0.62";"NEUTRAL";"C21H19FN6O2";"C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21";"IIXWYSCJSQVBQM-LLVKDONJSA-N"
"CHEMBL1201345";"TETRADECYL SULFURIC ACID";"Tetradecyl sulfate";"Small molecule";"4.0";"294.46";"2";"2";"4.22";"63.60";"3";"1";"0";"11";"N";"0.58";"-1.05";"None";"5.04";"2.66";"0";"MOL";"0";"19";"4";"1";"0";"294.1865";"1.38";"ACID";"C14H30O4S";"CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)O";"GROJOWHVXQYQGN-UHFFFAOYSA-N"
"CHEMBL2107818";"ALDOXORUBICIN";"ALDOXORUBICIN|DOXO-EMCH|DOXORUBICIN-EMCH|INNO-206";"Small molecule";"3.0";"750.76";"3";"7";"0.39";"267.84";"15";"7";"3";"12";"N";"0.04";"8.20";"9.39";"0.71";"0.05";"2";"MOL";"0";"54";"17";"8";"3";"750.2748";"0.98";"BASE";"C37H42N4O13";"COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCCCCN1C(=O)C=CC1=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1";"OBMJQRLIQQTJLR-USGQOSEYSA-N"
"CHEMBL4594419";"BMS-813160";"BMS 813160|BMS-813160";"Small molecule";"2.0";"484.65";"10";"33";"2.25";"116.55";"8";"3";"0";"5";"N";"0.60";"13.82";"10.39";"1.63";"-1.17";"2";"MOL";"0";"35";"10";"3";"0";"484.3274";"-0.58";"BASE";"C25H40N8O2";"CC(=O)N[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3cc(C(C)(C)C)nn23)C1=O";"CMVHFGNTABZQJU-HCXYKTFWSA-N"
"CHEMBL2110587";"TASISULAM";"LY-573636|LY573636|TASISULAM";"Small molecule";"3.0";"415.12";"3";"5";"3.94";"63.24";"4";"1";"0";"3";"N";"0.83";"5.24";"None";"4.51";"3.59";"2";"MOL";"0";"20";"4";"1";"0";"412.8350";"-2.23";"ACID";"C11H6BrCl2NO3S2";"O=C(NS(=O)(=O)c1ccc(Br)s1)c1ccc(Cl)cc1Cl";"WWONFUQGBVOKOF-UHFFFAOYSA-N"
"CHEMBL4297493";"GSK-232802";"GSK-232802|GSK232802";"Small molecule";"2.0";"364.49";"";"";"6.13";"57.53";"2";"2";"1";"3";"N";"0.69";"4.06";"None";"6.17";"3.04";"2";"MOL";"0";"27";"3";"2";"1";"364.2038";"0.47";"ACID";"C24H28O3";"CC1(C)CC(=C(c2ccc(O)cc2)c2ccc(C(=O)O)cc2)CC(C)(C)C1";"KNQLNDPHLXIOCY-UHFFFAOYSA-N"
"CHEMBL232656";"BX 471 FREE BASE";"BX-471|BX-741";"Small molecule";"2.0";"434.90";"40";"1060";"3.08";"87.90";"4";"2";"0";"6";"N";"0.73";"11.92";"6.46";"2.57";"2.53";"2";"MOL";"0";"30";"7";"3";"0";"434.1521";"-2.03";"NEUTRAL";"C21H24ClFN4O3";"C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1NC(N)=O";"XQYASZNUFDVMFH-CQSZACIVSA-N"
"CHEMBL1734";"SOLIFENACIN";"NSC-759144|SOLIFENACIN|Solifenacin|VESICARE";"Small molecule";"4.0";"362.47";"28";"52";"3.86";"32.78";"3";"0";"0";"2";"N";"0.81";"None";"8.88";"3.96";"2.47";"2";"MOL";"0";"27";"4";"0";"0";"362.1994";"-0.06";"BASE";"C23H26N2O2";"O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1";"FBOUYBDGKBSUES-VXKWHMMOSA-N"
"CHEMBL1628688";"ZIBOTENTAN";"ZD-4054|ZD4054|ZIBOTENTAN|Zibotentan";"Small molecule";"3.0";"424.44";"6";"16";"2.71";"132.99";"9";"1";"0";"6";"N";"0.50";"5.46";"0.92";"1.01";"0.10";"4";"MOL";"0";"30";"10";"1";"0";"424.0954";"-1.86";"ACID";"C19H16N6O4S";"COc1nc(C)cnc1NS(=O)(=O)c1cccnc1-c1ccc(-c2nnco2)cc1";"FJHHZXWJVIEFGJ-UHFFFAOYSA-N"
"CHEMBL1257";"ENFLURANE";"ALYRANE|ANESTHETIC COMPOUND NO. 347|Anesthetic Compound No. 347|COMPOUND 347|EFRANE|ENFLURANE|Ethrane|METHYLFLURETHER|NSC-115944|OHIO 347|R-E-235CA2";"Small molecule";"4.0";"184.49";"9";"67";"2.35";"9.23";"1";"0";"0";"3";"Y";"0.48";"None";"None";"2.80";"2.80";"0";"MOL";"0";"10";"1";"0";"0";"183.9714";"-0.10";"NEUTRAL";"C3H2ClF5O";"FC(F)OC(F)(F)C(F)Cl";"JPGQOUSTVILISH-UHFFFAOYSA-N"
"CHEMBL544428";"MIANSERIN HYDROCHLORIDE";"BOLVIDON|MIANSERIN HCL|MIANSERIN HYDROCHLORIDE|NORVAL|NSC-759590|ORG GB 94|ORG-GB 94|TETRAMIDE";"Small molecule";"4.0";"300.83";"55";"1051";"3.08";"6.48";"2";"0";"0";"0";"N";"0.72";"None";"6.92";"3.83";"3.71";"2";"MOL";"0";"20";"2";"0";"0";"264.1626";"-0.64";"NEUTRAL";"C18H21ClN2";"CN1CCN2c3ccccc3Cc3ccccc3C2C1.Cl";"YNPFMWCWRVTGKJ-UHFFFAOYSA-N"
"CHEMBL1289926";"AXITINIB";"AG-013736|AG-13736|AXITINIB|INLYTA|NSC-757441";"Small molecule";"4.0";"386.48";"1089";"1542";"4.64";"70.67";"4";"2";"0";"5";"N";"0.52";"13.07";"4.59";"4.15";"4.15";"4";"MOL";"0";"28";"5";"2";"0";"386.1201";"-1.43";"NEUTRAL";"C22H18N4OS";"CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1";"RITAVMQDGBJQJZ-FMIVXFBMSA-N"
"CHEMBL1094";"FELBAMATE";"ADD-03055|FELBAMATE|Felbatol|NSC-759866|TALOXA|W-554";"Small molecule";"4.0";"238.24";"33";"235";"0.96";"104.64";"4";"2";"0";"5";"N";"0.80";"None";"None";"0.68";"0.68";"1";"MOL";"0";"17";"6";"4";"0";"238.0954";"0.07";"NEUTRAL";"C11H14N2O4";"NC(=O)OCC(COC(N)=O)c1ccccc1";"WKGXYQFOCVYPAC-UHFFFAOYSA-N"
"CHEMBL1077896";"ROPIVACAINE";"ROPIVACAINE|ROPIVICAINE|TLC-590|TLC590";"Small molecule";"4.0";"274.41";"16";"57";"3.51";"32.34";"2";"1";"0";"4";"N";"0.91";"13.62";"7.82";"4.07";"3.51";"1";"MOL";"0";"20";"3";"1";"0";"274.2045";"-1.37";"NEUTRAL";"C17H26N2O";"CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C";"ZKMNUMMKYBVTFN-HNNXBMFYSA-N"
"CHEMBL2096631";"CLORAZEPATE DIPOTASSIUM";"4306 CB|4306-CB|4306CB|AB 35616|ABBOTT-35616|CB 4306|CLORAZEPATE DIPOTASSIUM|CLORAZEPATE DIPOTASSIUM CIV|CLORAZEPIC ACID DIPOTASSIUM SALT|CM 4306|DIPOTASSIUM CLORAZEPATE|Gen-xene|Potassium Clorazepate|TR 19119|TRANXENE SD|Tranxene";"Small molecule";"4.0";"408.92";"";"";"2.58";"78.76";"3";"2";"0";"2";"N";"0.84";"3.32";"None";"3.21";"-0.22";"2";"MOL";"0";"22";"5";"2";"0";"314.0458";"-0.30";"ACID";"C16H11ClK2N2O4";"O=C([O-])C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O.[K+].[K+].[OH-]";"QCHSEDTUUKDTIG-UHFFFAOYSA-L"
"CHEMBL2105977";"CIMETROPIUM BROMIDE";"ALGINOR|CIMETROPIUM BROMIDE|DA-3177";"Small molecule";"3.0";"438.36";"1";"1";"1.84";"59.06";"4";"1";"0";"6";"N";"0.48";"None";"None";"-2.49";"-2.49";"1";"MOL";"0";"26";"5";"1";"0";"358.2013";"0.98";"NEUTRAL";"C21H28BrNO4";"C[N+]1(CC2CC2)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.[Br-]";"WDURTRGFUGAJHA-GSWUYBTGSA-M"
"CHEMBL741";"LAMOTRIGINE";"BW 430C|BW-430C|LAMICTAL CD|LAMICTAL ODT|LAMICTAL XR|LAMOTRIGINE|Lamictal|NSC-759171";"Small molecule";"4.0";"256.10";"173";"954";"2.01";"90.71";"5";"2";"0";"1";"N";"0.81";"None";"5.89";"1.93";"1.91";"2";"MOL";"0";"16";"5";"4";"0";"255.0079";"-1.11";"NEUTRAL";"C9H7Cl2N5";"Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1";"PYZRQGJRPPTADH-UHFFFAOYSA-N"
"CHEMBL146";"BUTYLATED HYDROXYTOLUENE";"2,6-DI-TERT-BUTYL-P-CRESOL|2,6-DITERTIARY-BUTYL-P-CRESOL|BHT|BUTYLATED HYDROXYTOLUENE|BUTYLATED HYDROXYTOLUENE (E 321)|BUTYLHYDROXYTOLUENUM|Butylhydroxytoluene|E-321|E321|FEMA NO. 2184|INS NO.321|INS-321|KERABIT|NSC-6347";"Small molecule";"2.0";"220.36";"59";"434";"4.30";"20.23";"1";"1";"0";"0";"N";"0.69";"11.60";"None";"5.27";"5.27";"1";"MOL";"0";"16";"1";"1";"0";"220.1827";"0.07";"NEUTRAL";"C15H24O";"Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1";"NLZUEZXRPGMBCV-UHFFFAOYSA-N"
"CHEMBL826";"ENOXACIN";"AT-2266|CI-919|COMPRECIN|ENOXACIN|Flumark|NSC-629661|NSC-758416|PD 107779|PD-107779|Penetrex";"Small molecule";"4.0";"320.32";"236";"1193";"0.66";"87.46";"6";"2";"0";"3";"N";"0.86";"5.31";"8.59";"-1.01";"-1.02";"2";"MOL";"0";"23";"7";"2";"0";"320.1285";"-1.01";"ZWITTERION";"C15H17FN4O3";"CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21";"IDYZIJYBMGIQMJ-UHFFFAOYSA-N"
"CHEMBL750";"ZONISAMIDE";"AD-810|CI-912|EXCEGRAN|N03AX15|PD-110843|ZONISADE|ZONISAMIDE|Zonegran";"Small molecule";"4.0";"212.23";"79";"448";"0.62";"86.19";"4";"1";"0";"2";"N";"0.79";"9.84";"None";"0.11";"0.11";"2";"MOL";"0";"14";"5";"2";"0";"212.0256";"-1.70";"NEUTRAL";"C8H8N2O3S";"NS(=O)(=O)Cc1noc2ccccc12";"UBQNRHZMVUUOMG-UHFFFAOYSA-N"
"CHEMBL1908359";"SODIUM MONOFLUOROPHOSPHATE";"EXTRA-STRENGTH AIM|MONO-TRIDIN|NSC-248|SODIUM FLUOROPHOSPHATE|SODIUM MONOFLUOROPHOSPHATE|Sodium monofluorophosphate";"Small molecule";"4.0";"143.95";"2";"4";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"143.9364";"None";"None";"FNa2O3P";"O=P([O-])([O-])F.[Na+].[Na+]";"BFDWBSRJQZPEEB-UHFFFAOYSA-L"
"CHEMBL2062276";"LEVALLORPHAN TARTRATE";"LEVALLORPHAN TARTRATE|Lorfan|NALOXIPHANE TARTRATE";"Small molecule";"4.0";"433.50";"4";"8";"3.64";"23.47";"2";"1";"0";"2";"N";"0.84";"10.36";"9.41";"3.76";"1.99";"1";"MOL";"0";"21";"2";"1";"0";"283.1936";"1.17";"BASE";"C23H31NO7";"C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13.O=C(O)C(O)C(O)C(=O)O";"FWMLYVACGDQRFU-MBHUSPCXSA-N"
"CHEMBL1345";"GUANETHIDINE MONOSULFATE";"GANDA|GUANETHIDINE MONOSULFATE|GUANETHIDINE MONOSULPHATE|ISMELINE|Ismelin|LOTENS";"Small molecule";"4.0";"296.39";"4";"6";"0.74";"65.14";"2";"3";"0";"3";"N";"0.46";"None";"12.23";"0.80";"-2.73";"0";"MOL";"0";"14";"4";"4";"0";"198.1844";"-0.88";"BASE";"C10H24N4O4S";"N=C(N)NCCN1CCCCCCC1.O=S(=O)(O)O";"YUFWAVFNITUSHI-UHFFFAOYSA-N"
"CHEMBL251634";"FLUOCORTOLONE";"FICOID 2|FICOID 2-PLUS|FLUOCORTOLONE|SH 742|SH-742|ULTRADIL|ULTRALANUM|ULTRAPROCT";"Small molecule";"4.0";"376.47";"2";"4";"2.64";"74.60";"4";"2";"0";"2";"N";"0.78";"13.84";"None";"1.97";"1.97";"0";"MOL";"0";"27";"4";"2";"0";"376.2050";"2.26";"NEUTRAL";"C22H29FO4";"C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO";"GAKMQHDJQHZUTJ-ULHLPKEOSA-N"
"CHEMBL1200584";"AMINOSALICYLATE POTASSIUM";"AMINOSALICYLATE POTASSIUM|PASKALIUM|POTASSIUM AMINOSALICYLATE|Potassium aminosalicylate";"Small molecule";"4.0";"191.23";"";"";"0.67";"83.55";"3";"3";"0";"1";"N";"0.52";"3.68";"2.19";"0.83";"-2.23";"1";"MOL";"0";"11";"4";"4";"0";"153.0426";"0.24";"ACID";"C7H6KNO3";"Nc1ccc(C(=O)[O-])c(O)c1.[K+]";"PRZJIMSXCLZGLT-UHFFFAOYSA-M"
"CHEMBL549386";"FOTEMUSTINE";"FOTEMUSTINE|MUPHORAN|MUSTOPHORANE|S 10036|S-10036|S10036";"Small molecule";"3.0";"315.69";"3";"24";"2.53";"97.30";"6";"1";"0";"9";"N";"0.31";"11.81";"None";"1.28";"1.28";"0";"MOL";"0";"19";"8";"1";"0";"315.0751";"-0.22";"NEUTRAL";"C9H19ClN3O5P";"CCOP(=O)(OCC)C(C)NC(=O)N(CCCl)N=O";"YAKWPXVTIGTRJH-UHFFFAOYSA-N"
"CHEMBL4525964";"VANIPREVIR";"MK-7009|VANIPREVIR";"Small molecule";"3.0";"757.95";"29";"166";"3.90";"180.52";"9";"3";"1";"6";"N";"0.39";"3.77";"None";"4.15";"3.21";"1";"MOL";"0";"53";"14";"3";"2";"757.3720";"0.09";"ACID";"C38H55N5O9S";"CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1";"KUQWGLQLLVFLSM-ONAXAZCASA-N"
"CHEMBL1201229";"DEMECARIUM";"DEMECARIUM|DEMECARIUM CATION|DEMECARIUM ION|Demecarium";"Small molecule";"4.0";"556.79";"1";"3";"6.76";"59.08";"4";"0";"2";"15";"N";"0.18";"None";"None";"-1.42";"-1.42";"2";"MOL";"0";"40";"8";"0";"2";"556.3978";"-0.14";"None";"C32H52N4O4+2";"CN(CCCCCCCCCCN(C)C(=O)Oc1cccc([N+](C)(C)C)c1)C(=O)Oc1cccc([N+](C)(C)C)c1";"RWZVPVOZTJJMNU-UHFFFAOYSA-N"
"CHEMBL2105661";"LITRONESIB";"KF 89617|KF-89617|KF89617|LITRONESIB|LY 2523355|LY-2523355|LY2523355";"Small molecule";"2.0";"511.71";"3";"6";"2.42";"119.97";"7";"3";"1";"8";"N";"0.46";"8.35";"9.20";"3.44";"2.65";"1";"MOL";"0";"34";"9";"3";"1";"511.2287";"-1.03";"BASE";"C23H37N5O4S2";"CCNCCS(=O)(=O)NC[C@@]1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C";"YVAFBXLHPINSIK-QHCPKHFHSA-N"
"CHEMBL3989819";"NAXIFYLLINE";"BG-9719|BG9719|CVT-124|NAXIFYLLINE|Naxifylline";"Small molecule";"2.0";"344.42";"";"";"1.60";"85.21";"6";"1";"0";"5";"N";"0.83";"8.53";"2.57";"1.71";"1.68";"2";"MOL";"0";"25";"7";"1";"0";"344.1848";"-0.02";"NEUTRAL";"C18H24N4O3";"CCCn1c(=O)c2nc([C@H]3C[C@H]4C[C@@H]3[C@@H]3O[C@H]43)[nH]c2n(CCC)c1=O";"OQCJPFYWFGUHIN-GJKBLCTNSA-N"
"CHEMBL2107339";"ESMIRTAZAPINE MALEATE";"ESMIRTAZAPINE MALEATE|Esmirtazapine Maleate|MIRTAZAPINE MALEATE, (S)-|ORG 50081|ORG-50081";"Small molecule";"3.0";"381.43";"";"";"2.48";"19.37";"3";"0";"0";"0";"Y";"0.73";"None";"6.67";"3.21";"3.13";"2";"MOL";"0";"20";"3";"0";"0";"265.1579";"-0.78";"NEUTRAL";"C21H23N3O4";"CN1CCN2c3ncccc3Cc3ccccc3[C@H]2C1.O=C(O)/C=C\C(=O)O";"RPUBHMMISKEXSR-MLCLTIQSSA-N"
"CHEMBL4297498";"SSR-150106";"SSR-150106|SSR-150106XB|SSR150106|SSR150106XB";"Small molecule";"2.0";"382.43";"";"";"5.59";"16.13";"2";"0";"1";"4";"N";"0.59";"None";"8.87";"5.01";"3.53";"3";"MOL";"0";"28";"2";"0";"1";"382.1657";"-0.93";"BASE";"C23H21F3N2";"FC(F)(F)c1cccc(C2=CCN(CCc3ccc4ccncc4c3)CC2)c1";"ZXXHOPNSTZKWRI-UHFFFAOYSA-N"
"CHEMBL703";"SUXAMETHONIUM";"Anectine|Quelicin|SUCCINYLCHOLINE|SUCCINYLCHOLINE CATION|SUCCINYLCHOLINE ION|SUXAMETHONIUM|SUXAMETHONIUM CATION|SUXAMETHONIUM ION|Succinylcholine|Sucostrin|Suxamethonium";"Small molecule";"4.0";"290.40";"17";"40";"0.27";"52.60";"4";"0";"0";"9";"N";"0.45";"None";"None";"-8.39";"-8.39";"0";"MOL";"0";"20";"6";"0";"0";"290.2195";"0.34";"NEUTRAL";"C14H30N2O4+2";"C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C";"AXOIZCJOOAYSMI-UHFFFAOYSA-N"
"CHEMBL86715";"PROCYCLIDINE";"ELORINE|KEMADRINE|LERGINE|NSC-169103|PROCYCLIDINE|TRICOLOID|VAGOSIN";"Small molecule";"4.0";"287.45";"14";"47";"3.94";"23.47";"2";"1";"0";"5";"N";"0.89";"13.84";"9.45";"3.79";"1.75";"1";"MOL";"0";"21";"2";"1";"0";"287.2249";"-0.45";"BASE";"C19H29NO";"OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1";"WYDUSKDSKCASEF-UHFFFAOYSA-N"
"CHEMBL2360079";"ACETOPHENAZINE MALEATE";"ACEPHENAZINE DIMALEATE|ACETOPHENAZINE DIMALEATE|ACETOPHENAZINE MALEATE|NSC-169180|NSC-70600|SCH 6673|SCH-6673|Tindal";"Small molecule";"4.0";"643.72";"4";"9";"3.49";"47.02";"6";"1";"0";"7";"N";"0.70";"None";"7.67";"2.65";"2.19";"2";"MOL";"0";"29";"5";"1";"0";"411.1980";"-1.03";"NEUTRAL";"C31H37N3O10S";"CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O";"NUKVZKPNSKJGBK-SPIKMXEPSA-N"
"CHEMBL359164";"TROXACITABINE";"(-)-ODDC|BCH-4556|LAMIVUDINE IMPURITY I|LAMIVUDINE IMPURITY I RS|TROXACITABINE|TROXATYL";"Small molecule";"2.0";"213.19";"9";"15";"-1.31";"99.60";"7";"2";"0";"2";"N";"0.63";"13.85";"None";"-1.32";"-1.32";"1";"MOL";"0";"15";"7";"3";"0";"213.0750";"1.01";"NEUTRAL";"C8H11N3O4";"Nc1ccn([C@@H]2CO[C@H](CO)O2)c(=O)n1";"RXRGZNYSEHTMHC-BQBZGAKWSA-N"
"CHEMBL2364628";"RICOLINOSTAT";"ACY-1215|ACY-63|RICOLINOSTAT";"Small molecule";"2.0";"433.51";"60";"365";"4.13";"107.45";"6";"3";"0";"11";"N";"0.24";"8.91";"None";"3.65";"3.64";"3";"MOL";"0";"32";"8";"3";"0";"433.2114";"-0.75";"NEUTRAL";"C24H27N5O3";"O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1)NO";"QGZYDVAGYRLSKP-UHFFFAOYSA-N"
"CHEMBL3781751";"IADADEMSTAT";"IADADEMSTAT";"Small molecule";"2.0";"230.35";"16";"44";"2.40";"38.05";"2";"2";"0";"3";"Y";"0.84";"None";"10.63";"2.08";"-3.29";"1";"MOL";"0";"17";"2";"3";"0";"230.1783";"-0.43";"BASE";"C15H22N2";"N[C@H]1CC[C@H](N[C@@H]2C[C@H]2c2ccccc2)CC1";"ALHBJBCQLJZYON-ZQDZILKHSA-N"
"CHEMBL2110367";"TRIMETHOPRIM SULFATE";"BW 72U|BW-72U|TRIMETHOPRIM SULFATE|TRIMETHOPRIM SULPHATE";"Small molecule";"4.0";"678.73";"";"";"1.26";"105.51";"7";"2";"0";"5";"N";"0.85";"None";"7.16";"1.28";"1.10";"2";"MOL";"0";"21";"7";"4";"0";"290.1379";"0.07";"NEUTRAL";"C28H38N8O10S";"COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC.COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC.O=S(=O)(O)O";"UILMMYFRNCCPLK-UHFFFAOYSA-N"
"CHEMBL4297326";"SLX-4090";"KD-026|SLX-4090";"Small molecule";"2.0";"546.55";"";"";"7.19";"67.87";"4";"1";"2";"5";"N";"0.29";"None";"None";"6.92";"6.92";"4";"MOL";"0";"40";"6";"1";"2";"546.1766";"-1.18";"NEUTRAL";"C31H25F3N2O4";"COc1cccc(C(=O)Nc2ccc3c(c2)CCN(C(=O)Oc2ccccc2)C3)c1-c1ccc(C(F)(F)F)cc1";"AZUIUVJESCFSLJ-UHFFFAOYSA-N"
"CHEMBL2105804";"IMPLITAPIDE";"BAY-13-9952|IMPLITAPIDE";"Small molecule";"2.0";"531.70";"";"";"6.98";"67.15";"4";"2";"2";"8";"N";"0.23";"13.20";"3.90";"6.68";"6.68";"5";"MOL";"0";"40";"5";"2";"2";"531.2886";"-0.70";"NEUTRAL";"C35H37N3O2";"Cc1cc(C)c2c3ccccc3n(Cc3cccc([C@@H](C(=O)N[C@@H](CO)c4ccccc4)C4CCCC4)c3)c2n1";"AMNXBQPRODZJQR-DITALETJSA-N"
"CHEMBL290352";"CEP-1347";"CEP-1347|KT-1575|KT-7515|KT7515";"Small molecule";"3.0";"615.78";"30";"51";"6.16";"94.72";"9";"2";"2";"7";"N";"0.21";"10.71";"None";"5.73";"5.73";"5";"MOL";"0";"43";"8";"2";"2";"615.1862";"0.58";"NEUTRAL";"C33H33N3O5S2";"CCSCc1ccc2c(c1)c1c3c(c4c5cc(CSCC)ccc5n5c4c1n2[C@H]1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O";"SCMLRESZJCKCTC-KMYQRJGFSA-N"
"CHEMBL3317857";"VABORBACTAM";"RPX-7009|RPX7009|VABORBACTAM";"Small molecule";"4.0";"297.14";"32";"273";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"297.0842";"None";"None";"C12H16BNO5S";"O=C(O)C[C@@H]1CC[C@H](NC(=O)Cc2cccs2)B(O)O1";"IOOWNWLVCOUUEX-WPRPVWTQSA-N"
"CHEMBL3989408";"IBUPROFEN SODIUM";"ADVIL|IBUPROFEN SODIUM|IBUPROFEN SODIUM DIHYDRATE|SODIUM IBUPROFEN DIHYDRATE";"Small molecule";"4.0";"264.30";"";"";"3.07";"37.30";"1";"1";"0";"4";"N";"0.82";"4.85";"None";"3.84";"1.34";"1";"MOL";"0";"15";"2";"1";"0";"206.1307";"0.14";"ACID";"C13H21NaO4";"CC(C)Cc1ccc(C(C)C(=O)[O-])cc1.O.O.[Na+]";"VTGPMVCGAVZLQI-UHFFFAOYSA-M"
"CHEMBL4297587";"VOROLANIB";"VOROLANIB";"Small molecule";"2.0";"439.49";"1";"2";"2.75";"97.54";"3";"3";"0";"3";"N";"0.64";"11.46";"None";"1.50";"1.50";"2";"MOL";"0";"32";"8";"3";"0";"439.2020";"-1.34";"NEUTRAL";"C23H26FN5O3";"Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)N[C@H]1CCN(C(=O)N(C)C)C1";"KMIOJWCYOHBUJS-HAKPAVFJSA-N"
"CHEMBL4227505";"BLZ945";"BLZ945";"Small molecule";"2.0";"398.49";"13";"37";"3.56";"96.37";"7";"3";"0";"5";"N";"0.61";"13.68";"3.61";"2.74";"2.74";"3";"MOL";"0";"28";"7";"3";"0";"398.1413";"-1.17";"NEUTRAL";"C20H22N4O3S";"CNC(=O)c1cc(Oc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)ccn1";"ADZBMFGQQWPHMJ-RHSMWYFYSA-N"
"CHEMBL523367";"METHOXYVERAPAMIL";"(+/-)-Methoxyverapamil|D-600|DL-D-600|GALLOPAMIL|LU-30-029|METHOXYVERAPAMIL";"Small molecule";"2.0";"424.59";"1";"1";"5.08";"54.72";"5";"0";"1";"12";"N";"0.48";"None";"9.76";"5.20";"2.87";"2";"MOL";"0";"31";"5";"0";"1";"424.2726";"-0.08";"BASE";"C26H36N2O3";"COc1cc(C(C#N)(CCCN(C)CCc2ccccc2)C(C)C)cc(OC)c1OC";"IERWCEALNGTKIK-UHFFFAOYSA-N"
"CHEMBL1868702";"GESTRINONE";"A 46 745|A-46-745|A-46745|DIMETRIOSE|GESTRINONE|R 2323|R-2323|RU 2323|RU-2323";"Small molecule";"4.0";"308.42";"19";"61";"3.72";"37.30";"2";"1";"0";"1";"N";"0.75";"None";"None";"2.85";"2.85";"0";"MOL";"0";"23";"2";"1";"0";"308.1776";"1.86";"NEUTRAL";"C21H24O2";"C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC";"BJJXHLWLUDYTGC-ANULTFPQSA-N"
"CHEMBL1257015";"PICOTAMIDE";"G-137|NSC-304384|PICOTAMIDE|Picotamide";"Small molecule";"4.0";"376.42";"23";"39";"2.35";"93.21";"5";"2";"0";"7";"N";"0.66";"13.44";"5.12";"0.98";"0.98";"3";"MOL";"0";"28";"7";"2";"0";"376.1535";"-1.11";"NEUTRAL";"C21H20N4O3";"COc1ccc(C(=O)NCc2cccnc2)cc1C(=O)NCc1cccnc1";"KYWCWBXGRWWINE-UHFFFAOYSA-N"
"CHEMBL17157";"TERFENADINE";"ANTIHISTAMINE|HISTAFEN|HISTAFEN 120|NSC-665802|NSC-758627|RMI 9918|RMI-9918|Seldane|TERFENADINE|TERFENOR|TERFENOR FTE|TERFEX|TERFINAX 120|TERFINAX 60|TRILUDAN|TRILUDAN FTE";"Small molecule";"4.0";"471.69";"218";"930";"6.45";"43.70";"3";"2";"1";"8";"N";"0.40";"13.20";"9.02";"6.48";"4.85";"3";"MOL";"0";"35";"3";"2";"1";"471.3137";"-0.46";"BASE";"C32H41NO2";"CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1";"GUGOEEXESWIERI-UHFFFAOYSA-N"
"CHEMBL1559";"MICONAZOLE NITRATE";"ACORVIO|BAZA CREAM|BAZA CREAM ANTIFUNGAL|DAKTARIN AKTIV|DERMONISTAT|FEMERON|GYNO-DAKTARIN|M-ZOLE 3 COMBINATION PACK|M-ZOLE 7 DUAL PACK|MICONAZOLE 3|MICONAZOLE 3 COMBINATION PACK|MICONAZOLE 7|MICONAZOLE 7 COMBINATION PACK|MICONAZOLE NITRATE|MICONAZOLE NITRATE COMBINATION PACK|MICONAZOLI NITRAS|MONISTAT 1 COMBINATION PACK|MONISTAT 3|MONISTAT 3 COMBINATION PACK|MONISTAT 3 COMBINATION PACK (PREFILLED)|MONISTAT 5|MONISTAT 7|MONISTAT 7 COMBINATION PACK|MONISTAT-DERM|Monistat|Monistat-3 combination pack|NSC-169434|PRICONAZOLE|R 14,889|R-14889";"Small molecule";"4.0";"479.15";"136";"218";"6.45";"27.05";"3";"0";"1";"6";"N";"0.46";"None";"6.48";"5.96";"5.92";"3";"MOL";"0";"25";"3";"0";"1";"413.9860";"-0.92";"NEUTRAL";"C18H15Cl4N3O4";"Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.O=[N+]([O-])O";"MCCACAIVAXEFAL-UHFFFAOYSA-N"
"CHEMBL1200617";"RIMEXOLONE";"ORG 6216|ORG-6216|RIMEXOLON|RIMEXOLONE|Vexol";"Small molecule";"4.0";"370.53";"14";"60";"4.50";"54.37";"3";"1";"0";"2";"N";"0.78";"None";"None";"4.38";"4.38";"0";"MOL";"0";"27";"3";"1";"0";"370.2508";"2.30";"NEUTRAL";"C24H34O3";"CCC(=O)[C@@]1(C)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C";"QTTRZHGPGKRAFB-OOKHYKNYSA-N"
"CHEMBL4802293";"JNJ-61393215";"";"Small molecule";"2.0";"458.42";"";"";"4.38";"68.21";"5";"0";"0";"4";"N";"0.54";"None";"1.71";"4.07";"4.07";"3";"MOL";"0";"33";"6";"0";"0";"458.1366";"-1.40";"NEUTRAL";"C23H18F4N4O2";"O=C(c1cccc(F)c1-c1ncccn1)N1C[C@H]2C[C@@H](Oc3ccc(C(F)(F)F)cn3)[C@@H]1C2";"HUKWIAXQBOHZIX-JEBQAFNWSA-N"
"CHEMBL155625";"INDOLE-3-CARBINOL";"INDOLE 3-CARBINOL|INDOLE-3-CARBINOL|NSC-525801";"Small molecule";"2.0";"147.18";"32";"58";"1.66";"36.02";"1";"2";"0";"1";"Y";"0.63";"None";"None";"1.30";"1.30";"2";"MOL";"0";"11";"2";"2";"0";"147.0684";"0.30";"NEUTRAL";"C9H9NO";"OCc1c[nH]c2ccccc12";"IVYPNXXAYMYVSP-UHFFFAOYSA-N"
"CHEMBL32479";"BROTIZOLAM";"BROTIZOLAM|LENDORMIN|Lendorm|MEDERANTIL|NIMBISAN|SINTONAL|WE 941|WE-941|WE-941-BS";"Small molecule";"3.0";"393.70";"11";"22";"4.40";"43.07";"5";"0";"0";"1";"N";"0.61";"None";"3.82";"3.90";"3.90";"3";"MOL";"0";"22";"4";"0";"0";"391.9498";"-1.01";"NEUTRAL";"C15H10BrClN4S";"Cc1nnc2n1-c1sc(Br)cc1C(c1ccccc1Cl)=NC2";"UMSGKTJDUHERQW-UHFFFAOYSA-N"
"CHEMBL3184906";"CEFPROZIL";"BBS-1067|BMY-28100-03-800|BMY-28167|CEFPROZIL|CEFPROZIL E-FORM|CEFPROZIL MONOHYDRATE|Cefzil|NSC-759099";"Small molecule";"4.0";"407.45";"1";"1";"0.71";"132.96";"6";"4";"0";"5";"N";"0.55";"3.30";"7.22";"-1.92";"-2.28";"1";"MOL";"0";"27";"8";"5";"0";"389.1045";"0.67";"ACID";"C18H21N3O6S";"CC=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1.O";"ALYUMNAHLSSTOU-PFBPGKLMSA-N"
"CHEMBL1389";"LEVONORGESTREL";"ATHENTIA NEXT|BAY86-5028|EMERRES|EMERRES UNA|EZINELLE|FALLBACK SOLO|HER STYLE|ISTERANDA|JADELLE|JAYDESS|KYLEENA|LEVONELLE|LEVONELLE ONE STEP|LEVONELLE-2|LEVONORGESTREL|LEVONORGESTRELUM|LEVOSERT|LILETTA|MICROVAL|Mirena|NORGESTON|NORGESTREL (-)-FORM|NORGESTREL, (-)-|NSC-744007|Norplant|Norplant ii|Norplant system|OPCICON ONE-STEP|Ovrette|PLAN B ONE-STEP|POSTINOR-2|Plan b|SKYLA|UPOSTELLE|WY-5104";"Small molecule";"4.0";"312.45";"21";"86";"3.88";"37.30";"2";"1";"0";"1";"N";"0.75";"None";"None";"3.66";"3.66";"0";"MOL";"0";"23";"2";"1";"0";"312.2089";"1.84";"NEUTRAL";"C21H28O2";"C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC";"WWYNJERNGUHSAO-XUDSTZEESA-N"
"CHEMBL281594";"VANOXERINE";"GBR 12909|GBR-12909|VANOXERINE";"Small molecule";"3.0";"450.57";"65";"326";"5.32";"15.71";"3";"0";"1";"10";"N";"0.42";"None";"8.18";"6.24";"5.40";"3";"MOL";"0";"33";"3";"0";"1";"450.2483";"-0.81";"NEUTRAL";"C28H32F2N2O";"Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1";"NAUWTFJOPJWYOT-UHFFFAOYSA-N"
"CHEMBL2107337";"ENZASTAURIN HYDROCHLORIDE";"ENZASTAURIN HCL|ENZASTAURIN HYDROCHLORIDE|ENZASTAURIN MONOHYDROCHLORIDE|LY-317615 HYDROCHLORIDE|LY317615 HYDROCHLORIDE";"Small molecule";"3.0";"552.08";"";"";"4.93";"72.16";"6";"1";"1";"5";"N";"0.34";"9.73";"8.28";"3.81";"3.02";"5";"MOL";"0";"39";"7";"1";"1";"515.2321";"-0.79";"NEUTRAL";"C32H30ClN5O2";"Cl.Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21";"UUADYKVKJIMIPA-UHFFFAOYSA-N"
"CHEMBL1412";"PIPERAZINE";"ANTEPAR|ASCALIX|ECTODYNE|EXPELIX|INS UMULINE RAPIDE|PIPERAZINE|Piperazine|WORMEX";"Small molecule";"4.0";"86.14";"9";"29";"-0.82";"24.06";"2";"2";"0";"0";"Y";"0.40";"None";"9.56";"-0.73";"-2.86";"0";"MOL";"0";"6";"2";"2";"0";"86.0844";"0.06";"BASE";"C4H10N2";"C1CNCCN1";"GLUUGHFHXGJENI-UHFFFAOYSA-N"
"CHEMBL2146063";"CHLORTETRACYCLINE HYDROCHLORIDE";"AUREOMICINA|AUREOMYCIN MONOHYDROCHLORIDE|Aureomycin|CHLORTET HCL|CHLORTETRACYCLINE HCL|CHLORTETRACYCLINE HYDROCHLORIDE|CHLORTETRACYCLINI HYDROCHLORIDUM|Fermycin|ISPHAMYCIN|Isaphamycin|NSC-13252";"Small molecule";"4.0";"515.35";"32";"44";"0.44";"181.62";"9";"6";"1";"2";"N";"0.33";"2.64";"8.55";"-2.89";"-3.33";"1";"MOL";"0";"33";"10";"7";"1";"478.1143";"1.38";"ZWITTERION";"C22H24Cl2N2O8";"CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12.Cl";"CBHYYLPALVVVEY-MRFRVZCGSA-N"
"CHEMBL3348963";"TELOTRISTAT ETIPRATE";"LX1032 HIPPURATE|LX1606 HIPPURATE|TELOTRISTAT ETHYL HIPPURATE|TELOTRISTAT ETIPRATE|XERMELO";"Small molecule";"4.0";"754.17";"3";"5";"4.99";"131.17";"9";"2";"1";"9";"N";"0.27";"None";"6.94";"5.54";"5.41";"4";"MOL";"0";"40";"9";"4";"1";"574.1707";"-1.11";"NEUTRAL";"C36H35ClF3N7O6";"CCOC(=O)[C@@H](N)Cc1ccc(-c2cc(O[C@H](c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n2)cc1.O=C(O)CNC(=O)c1ccccc1";"XSFPZBUIBYMVEA-CELUQASASA-N"
"CHEMBL2107827";"ALDOXORUBICIN HYDROCHLORIDE";"ALDOXORUBICIN HYDROCHLORIDE|INNO-206|INNO-206 HYDROCHLORIDE";"Small molecule";"2.0";"787.22";"";"";"0.39";"267.84";"15";"7";"3";"12";"N";"0.04";"8.20";"9.39";"0.71";"0.05";"2";"MOL";"0";"54";"17";"8";"3";"750.2748";"0.98";"BASE";"C37H43ClN4O13";"COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCCCCN1C(=O)C=CC1=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl";"NGKHWQPYPXRQTM-UKFSEGPMSA-N"
"CHEMBL944";"CHLOROPROCAINE HYDROCHLORIDE";"AMPRES|CHLOROPROCAINE HCL|CHLOROPROCAINE HYDROCHLORIDE|CHLORPROCAINE CHLORIDE|CLOROTEKAL|Chloroprocaine hydrochloride|NESACAINE-MPF|Nesacaine";"Small molecule";"4.0";"307.22";"";"";"2.42";"55.56";"4";"1";"0";"6";"N";"0.64";"None";"8.96";"2.48";"0.92";"1";"MOL";"0";"18";"4";"2";"0";"270.1135";"-1.31";"BASE";"C13H20Cl2N2O2";"CCN(CC)CCOC(=O)c1ccc(N)cc1Cl.Cl";"SZKQYDBPUCZLRX-UHFFFAOYSA-N"
"CHEMBL4650330";"RIMTUZALCAP";"CAD-1883|RIMTUZALCAP";"Small molecule";"2.0";"378.43";"";"";"2.80";"68.10";"7";"1";"0";"4";"N";"0.88";"None";"3.72";"2.78";"2.78";"2";"MOL";"0";"27";"7";"1";"0";"378.1980";"-1.88";"NEUTRAL";"C18H24F2N6O";"Cc1ccn(-c2nc(NC3CCC(F)(F)CC3)cc(N3CCOCC3)n2)n1";"OVLIDRAJVMUEMC-UHFFFAOYSA-N"
"CHEMBL1201192";"ARMODAFINIL";"ARMODAFINIL|CEP-10952|CEP-10953|CRL-40982|MODAFINIL, (R)-|NSC-751850|NSC-758711|NUVIGIL|R-(-)-MODAFINIL";"Small molecule";"4.0";"273.36";"17";"30";"2.01";"66.15";"2";"1";"0";"5";"N";"0.85";"8.84";"None";"1.53";"1.52";"2";"MOL";"0";"19";"3";"2";"0";"273.0823";"-0.24";"NEUTRAL";"C15H15NO2S";"NC(=O)C[S@@+]([O-])C(c1ccccc1)c1ccccc1";"YFGHCGITMMYXAQ-LJQANCHMSA-N"
"CHEMBL2364625";"PRADIGASTAT SODIUM";"LCQ-908 SODIUM SALT|LCQ-908-ABA|LCQ-908A|LCQ-908ABA|LCQ908-ABA|LCQ908A|PRADIGASTAT SODIUM";"Small molecule";"2.0";"477.46";"";"";"6.65";"75.11";"4";"2";"1";"6";"N";"0.44";"5.03";"4.31";"5.28";"3.28";"3";"MOL";"0";"33";"5";"2";"1";"455.1821";"-0.92";"ACID";"C25H23F3N3NaO2";"O=C([O-])C[C@H]1CC[C@H](c2ccc(-c3ccc(Nc4ccc(C(F)(F)F)nc4)cn3)cc2)CC1.[Na+]";"MUZRGKSNUTWRAF-BHQIMSFRSA-M"
"CHEMBL3137314";"ESUBERAPROST";"APS-314D FREE ACID|APS-314d|BPS-314d|ESUBERAPROST|Esuberaprost";"Small molecule";"3.0";"398.50";"";"";"3.29";"86.99";"4";"3";"0";"8";"N";"0.46";"4.20";"None";"3.60";"0.56";"1";"MOL";"0";"29";"5";"3";"0";"398.2093";"1.73";"ACID";"C24H30O5";"CC#CC[C@H](C)[C@H](O)/C=C/[C@@H]1[C@H]2c3cccc(CCCC(=O)O)c3O[C@H]2C[C@H]1O";"CTPOHARTNNSRSR-NOQAJONNSA-N"
"CHEMBL3545027";"XL-281";"BMS-908662|BMS-908662 FREE BASE|EXEL-2819|XL 281|XL-281";"Small molecule";"2.0";"462.89";"2";"3";"4.56";"107.55";"5";"3";"0";"3";"N";"0.41";"9.64";"4.15";"5.22";"5.22";"4";"MOL";"0";"33";"8";"3";"0";"462.1095";"-0.69";"NEUTRAL";"C24H19ClN4O4";"COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3c3cc(Cl)ccc3C)ccc2[nH]1";"MMNNTJYFHUDSKL-UHFFFAOYSA-N"
"CHEMBL255044";"FLUPIRTINE";"FLUPIRTINE|FLUPIRTINTE|W-2964";"Small molecule";"4.0";"304.32";"52";"133";"2.98";"89.27";"5";"3";"0";"5";"N";"0.79";"12.90";"7.50";"2.67";"2.32";"2";"MOL";"0";"22";"6";"4";"0";"304.1336";"-1.58";"NEUTRAL";"C15H17FN4O2";"CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N";"JUUFBMODXQKSTD-UHFFFAOYSA-N"
"CHEMBL4596392";"DEUCRAVACITINIB";"DEUCRAVACITINIB";"Small molecule";"4.0";"422.45";"1";"2";"1.73";"135.95";"9";"3";"0";"7";"N";"0.52";"11.09";"3.35";"2.10";"2.10";"3";"MOL";"0";"31";"11";"3";"1";"422.1815";"-1.33";"NEUTRAL";"C20H22N8O3";"CNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC";"BZZKEPGENYLQSC-UHFFFAOYSA-N"
"CHEMBL1604";"CEPHRADINE";"Anspor|CEFRADINE|CEFRADINE HYDRATE|CEPHRADINE|CEPHRADINE ANHYDROUS|CEPHRADINE HYDRATE|CEPHRADINE, UNSPECIFIED HYDRATE|Cefradine|Ecosporina|NICEF|NSC-756672|SK&F D-39304|SK-D-39304|SQ 11436|SQ 22022 [DIHYDRATE]|SQ-11436|SQ-22022|VELOSEF '125'|VELOSEF '250'|VELOSEF '500'|Velosef";"Small molecule";"4.0";"349.41";"27";"109";"0.35";"112.73";"5";"3";"0";"4";"N";"0.50";"3.27";"7.60";"-2.45";"-2.64";"0";"MOL";"0";"24";"7";"4";"0";"349.1096";"0.93";"ACID";"C16H19N3O4S";"CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1";"RDLPVSKMFDYCOR-UEKVPHQBSA-N"
"CHEMBL90555";"VINCRISTINE";"22-OXOVINCALEUKOBLASTINE|LEUCRISTINE|LEUROCRISTINE|ONCOTCS|TECNOCRIS|VINCALEUKOBLASTINE, 22-OXO-|VINCRISTIN|VINCRISTINE|VINKRISTIN|Vincristine";"Small molecule";"4.0";"824.97";"238";"1658";"3.52";"171.17";"12";"3";"2";"8";"N";"0.13";"10.85";"8.66";"3.13";"1.14";"3";"MOL";"0";"60";"14";"3";"2";"824.3996";"1.47";"BASE";"C46H56N4O10";"CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1";"OGWKCGZFUXNPDA-XQKSVPLYSA-N"
"CHEMBL13828";"OXATOMIDE";"CELTECT|COBIONA|DASTEN|NSC-309710|OXATOMIDE|R 35,443|R-35443|TINSET";"Small molecule";"4.0";"426.56";"56";"181";"4.13";"44.27";"4";"1";"0";"7";"N";"0.48";"12.92";"8.01";"4.62";"3.92";"4";"MOL";"0";"32";"5";"1";"0";"426.2420";"-1.22";"NEUTRAL";"C27H30N4O";"O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1";"BAINIUMDFURPJM-UHFFFAOYSA-N"
"CHEMBL3182343";"PIVAMPICILLIN";"MK-191|PIVAMPICILLIN|PONDOCILLIN";"Small molecule";"4.0";"463.56";"6";"34";"1.32";"128.03";"8";"2";"0";"6";"N";"0.37";"11.71";"7.23";"2.07";"1.84";"1";"MOL";"0";"32";"9";"3";"0";"463.1777";"0.58";"NEUTRAL";"C22H29N3O6S";"CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C";"ZEMIJUDPLILVNQ-ZXFNITATSA-N"
"CHEMBL1237061";"PITAVASTATIN CALCIUM";"ITAVASTATIN CALCIUM|LIVALO|NK-104|PITAVASTATIN CALCIUM|PITAVASTATIN CALCIUM SALT|Pitavastatin Calcium";"Small molecule";"4.0";"881.00";"18";"33";"4.52";"90.65";"4";"3";"0";"8";"N";"0.50";"4.13";"4.86";"2.92";"0.89";"3";"MOL";"0";"31";"5";"3";"0";"421.1689";"0.25";"ACID";"C50H46CaF2N2O8";"O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.[Ca+2]";"RHGYHLPFVJEAOC-FFNUKLMVSA-L"
"CHEMBL297453";"EPIGALOCATECHIN GALLATE";"(-)-Epigallocatechin Gallate|EPIGALOCATECHIN GALLATE";"Small molecule";"3.0";"458.38";"214";"928";"2.23";"197.37";"11";"8";"2";"3";"N";"0.21";"7.99";"None";"3.08";"2.97";"3";"MOL";"0";"33";"11";"8";"2";"458.0849";"1.65";"NEUTRAL";"C22H18O11";"O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1";"WMBWREPUVVBILR-WIYYLYMNSA-N"
"CHEMBL1528839";"PHENFORMIN HYDROCHLORIDE";"DEBEI|DIBOTIN S.R.|NSC-23100|PHENFORMIN HCL|PHENFORMIN HYDROCHLORIDE";"Small molecule";"4.0";"241.73";"19";"48";"0.24";"97.78";"2";"5";"0";"3";"N";"0.36";"None";"11.97";"0.83";"-3.73";"1";"MOL";"0";"15";"5";"6";"1";"205.1327";"-0.14";"BASE";"C10H16ClN5";"Cl.N=C(N)NC(=N)NCCc1ccccc1";"YSUCWSWKRIOILX-UHFFFAOYSA-N"
"CHEMBL4297654";"BIGUANIDE";"BIGUANIDE";"Small molecule";"3.0";"101.11";"";"";"-1.64";"111.77";"2";"5";"0";"0";"N";"0.19";"None";"12.06";"-1.46";"-6.11";"0";"MOL";"0";"7";"5";"7";"1";"101.0701";"-0.04";"BASE";"C2H7N5";"N=C(N)NC(=N)N";"XNCOSPRUTUOJCJ-UHFFFAOYSA-N"
"CHEMBL2104397";"LIME";"BURNT LIME|CALCIUM OXIDE|CITRUS AURANTIIFOLIA|CITRUS AURANTIIFOLIA WHOLE|E-529|INS NO.529|INS-529|KEY LIME WHOLE|LIME|LIME (CALCIUM OXIDE)|LIME (CAO)|LIME (CHEMICAL)|LIME WHOLE|QUICKLIME";"Small molecule";"3.0";"56.08";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"55.9575";"None";"None";"CaO";"O=[Ca]";"ODINCKMPIJJUCX-UHFFFAOYSA-N"
"CHEMBL74632";"MOXALACTAM";"LATAMOXEF|Moxalactam|Moxam";"Small molecule";"4.0";"520.48";"26";"93";"-1.13";"206.30";"12";"4";"2";"9";"N";"0.13";"2.81";"None";"0.17";"-6.72";"2";"MOL";"0";"36";"15";"4";"2";"520.1012";"-0.37";"ACID";"C20H20N6O9S";"CO[C@@]1(NC(=O)C(C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21";"JWCSIUVGFCSJCK-CAVRMKNVSA-N"
"CHEMBL43185";"PIPERINE";"BIOPERINE|FEMA NO. 2909|NSC-21727|PIPERINE";"Small molecule";"2.0";"285.34";"102";"351";"3.00";"38.77";"3";"0";"0";"3";"Y";"0.63";"None";"None";"2.78";"2.78";"1";"MOL";"0";"21";"4";"0";"0";"285.1365";"0.13";"NEUTRAL";"C17H19NO3";"O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1";"MXXWOMGUGJBKIW-YPCIICBESA-N"
"CHEMBL4300766";"P";"";"Small molecule";"2.0";"280.33";"";"";"-0.02";"82.05";"7";"1";"0";"5";"N";"0.78";"None";"None";"0.20";"0.20";"2";"MOL";"0";"20";"7";"1";"0";"280.1535";"-0.59";"NEUTRAL";"C13H20N4O3";"C[C@H](O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O";"NSMXQKNUPPXBRG-VIFPVBQESA-N"
"CHEMBL1201777";"TAPENTADOL HYDROCHLORIDE";"BN-200 HYDROCHLORIDE|CG-5503 HYDROCHLORIDE|CG5503 HYDROCHLORIDE|NUCYNTA|NUCYNTA ER|PALEXIA|TAPENTADOL HCL|TAPENTADOL HYDROCHLORIDE";"Small molecule";"4.0";"257.81";"3";"22";"3.08";"23.47";"2";"1";"0";"5";"N";"0.83";"10.28";"9.60";"2.96";"1.07";"1";"MOL";"0";"16";"2";"1";"0";"221.1780";"-0.02";"BASE";"C14H24ClNO";"CC[C@@H](c1cccc(O)c1)[C@@H](C)CN(C)C.Cl";"ZELFLGGRLLOERW-YECZQDJWSA-N"
"CHEMBL2079587";"STANOZOLOL";"ANDROSTANAZOL|ANDROSTANAZOLE|NSC-233046|NSC-43193|STANOZOLOL|STANOZOLOL CIII|STROMBA|Tevabolin|WIN 14833|WIN-14833|Winstrol|Winstrol Depot";"Small molecule";"4.0";"328.50";"117";"710";"4.12";"48.91";"2";"2";"0";"0";"N";"0.75";"None";"3.36";"3.81";"3.81";"1";"MOL";"0";"24";"3";"2";"0";"328.2515";"1.45";"NEUTRAL";"C21H32N2O";"C[C@]12Cc3c[nH]nc3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O";"LKAJKIOFIWVMDJ-IYRCEVNGSA-N"
"CHEMBL1200939";"AMMONIUM CHLORIDE";"AMMONIUM CHLORIDE|AMMONIUM CHLORIDE ((NH4)CL)|AMMONIUM MURIATE|AMMONIUM MURIATICUM|AMOKLOR|CATALYST RD|CHLORAMMONIC|DARAMMON|E 510|E-510|E510|FEMA NO. 4494|INS NO.510|INS-510|SAL AMMONIAC|SALAMMONIACUS|TUSSI AMMON CO";"Small molecule";"4.0";"53.49";"4";"28";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"53.0032";"None";"None";"H4ClN";"Cl.N";"NLXLAEXVIDQMFP-UHFFFAOYSA-N"
"CHEMBL1520";"VARDENAFIL";"BAY-389456|BAY38-9456|LEVITRA|VARDENAFIL|VIVANZA|Vardenafil";"Small molecule";"4.0";"488.61";"32";"120";"2.07";"112.90";"8";"1";"0";"8";"N";"0.52";"11.75";"6.21";"1.43";"1.40";"3";"MOL";"0";"34";"10";"1";"0";"488.2206";"-1.61";"NEUTRAL";"C23H32N6O4S";"CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)[nH]n12";"SECKRCOLJRRGGV-UHFFFAOYSA-N"
"CHEMBL802";"MINOXIDIL";"ALOPEXIL|ALOSTIL|LONOLOX|Loniten|MEN'S ROGAINE|MINODYL|MINOXIDIL|MINOXIDIL (FOR MEN)|MINOXIDIL (FOR WOMEN)|MINOXIDIL EXTRA STRENGTH (FOR MEN)|MINOXIMEN|MINTOP|NORMOXIDIL|NSC-757106|PIERMINOX|PREXIDIL|REGAINE FOR MEN|REGAINE FOR WOMEN|ROGAINE (FOR MEN)|ROGAINE (FOR WOMEN)|ROGAINE EXTRA STRENGTH (FOR MEN)|Rogaine|THEROXIDIL|TRICOXIDIL|U-10,858|U-10858|WOMEN'S ROGAINE";"Small molecule";"4.0";"209.25";"162";"773";"-0.13";"95.11";"5";"2";"0";"1";"N";"0.50";"None";"1.69";"0.00";"0.00";"1";"MOL";"0";"15";"6";"4";"0";"209.1277";"-1.22";"NEUTRAL";"C9H15N5O";"Nc1cc(N2CCCCC2)nc(N)[n+]1[O-]";"ZFMITUMMTDLWHR-UHFFFAOYSA-N"
"CHEMBL3989793";"SODIUM SULFIDE";"SODIUM SULFIDE";"Small molecule";"2.0";"240.18";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"77.9516";"None";"None";"H18Na2O9S";"O.O.O.O.O.O.O.O.O.[Na+].[Na+].[S-2]";"ZGHLCBJZQLNUAZ-UHFFFAOYSA-N"
"CHEMBL13960";"DICHLOROACETIC ACID";"BICHLORACETIC ACID|BICHLOROACETIC ACID|DICHLORACETIC ACID|DICHLORETHANOIC ACID|DICHLOROACETATE|DICHLOROACETIC ACID|Dichloroethanoic acid|NSC-2654";"Small molecule";"3.0";"128.94";"42";"105";"0.87";"37.30";"1";"1";"0";"1";"Y";"0.53";"2.30";"None";"1.06";"-2.46";"0";"MOL";"0";"6";"2";"1";"0";"127.9432";"0.45";"ACID";"C2H2Cl2O2";"O=C(O)C(Cl)Cl";"JXTHNDFMNIQAHM-UHFFFAOYSA-N"
"CHEMBL2106975";"POTASSIUM BICARBONATE";"ARMICARB|CARBONIC ACID, MONOPOTASSIUM SALT|E-501(II)|INS-501(II)|KAFYLOX|KALIGREEN|KHCO3|MILSTOP|POT EFF|POTASSIUM BICARBONATE|POTASSIUM CARBONATE SOLUTION|POTASSIUM HYDROGENCARBONATE|PURPLE K";"Small molecule";"4.0";"100.11";"6";"28";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"99.9563";"None";"None";"CHKO3";"O=C([O-])O.[K+]";"TYJJADVDDVDEDZ-UHFFFAOYSA-M"
"CHEMBL2107456";"LIMAPROST";"LIMAPROST|LIMAPROST ALFADEX|LIMAPROST ALPHA-CYCLODEXTRIN CLATHRATE";"Small molecule";"3.0";"380.53";"2";"5";"3.89";"94.83";"4";"3";"0";"13";"N";"0.26";"4.25";"None";"4.32";"1.32";"0";"MOL";"0";"27";"5";"3";"0";"380.2563";"1.95";"ACID";"C22H36O5";"CCCC[C@H](C)C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC/C=C/C(=O)O";"OJZYRQPMEIEQFC-UAWLTFRCSA-N"
"CHEMBL301523";"PHENYLALANINE";"FEMA NO. 3585|L-PHENYLALANINE|L-phenylalanine|LAEVO-PHENYL ALANINE|NSC-79477|PHENYLALANINE";"Small molecule";"3.0";"165.19";"74";"222";"0.64";"63.32";"2";"2";"0";"3";"N";"0.69";"2.47";"9.45";"-1.18";"-1.19";"1";"MOL";"0";"12";"3";"3";"0";"165.0790";"0.48";"ZWITTERION";"C9H11NO2";"N[C@@H](Cc1ccccc1)C(=O)O";"COLNVLDHVKWLRT-QMMMGPOBSA-N"
"CHEMBL2107572";"TECALCET HYDROCHLORIDE";"KRN-568|NPS R-568|NPS-R-568|NPSR-568|Norcalcin|Norcalin|R-568|TECALCET HCL|TECALCET HYDROCHLORIDE";"Small molecule";"2.0";"340.29";"29";"1115";"4.63";"21.26";"2";"1";"0";"7";"N";"0.75";"None";"9.54";"4.85";"2.74";"2";"MOL";"0";"21";"2";"1";"0";"303.1390";"-1.20";"BASE";"C18H23Cl2NO";"COc1cccc([C@@H](C)NCCCc2ccccc2Cl)c1.Cl";"YJXUXANREVNZLH-PFEQFJNWSA-N"
"CHEMBL494";"ILOPROST";"CILOPROST|ENDOPROST|ILOMEDIN|ILOPROST|Ventavis|ZK 00036374|ZK-00036374|ZK-36374";"Small molecule";"4.0";"360.49";"23";"94";"3.54";"77.76";"3";"3";"0";"8";"N";"0.35";"4.66";"None";"3.56";"0.89";"0";"MOL";"0";"26";"4";"3";"0";"360.2301";"1.99";"ACID";"C22H32O4";"CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)C[C@H]2C[C@H]1O";"HIFJCPQKFCZDDL-ACWOEMLNSA-N"
"CHEMBL1823681";"ETILEVODOPA";"ETILEVODOPA|Etilevodopa|L-DOPA ETHYL ESTER|TV-1203";"Small molecule";"2.0";"225.24";"3";"5";"0.53";"92.78";"5";"3";"0";"4";"N";"0.51";"9.29";"6.97";"0.97";"0.83";"1";"MOL";"0";"16";"5";"4";"0";"225.1001";"0.63";"NEUTRAL";"C11H15NO4";"CCOC(=O)[C@@H](N)Cc1ccc(O)c(O)c1";"NULMGOSOSZBEQL-QMMMGPOBSA-N"
"CHEMBL268869";"SULFAMETHOXYPYRIDAZINE";"CL-13494|DEPOVERNIL|LEDERKYN|Midicel|NSC-757875|RETASULPHINE|SUCCINYLSULFATHI|SULFAMETHOXYPYRIDAZINE|SULFAMETHOXYPYRIDAZINUM|SULFASUXIDINE|SULPHAMETHOXYPYRIDAZINE";"Small molecule";"4.0";"280.31";"23";"65";"0.87";"107.20";"6";"2";"0";"4";"N";"0.80";"6.84";"2.02";"0.47";"-0.05";"2";"MOL";"0";"19";"7";"3";"0";"280.0630";"-1.80";"NEUTRAL";"C11H12N4O3S";"COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1";"VLYWMPOKSSWJAL-UHFFFAOYSA-N"
"CHEMBL1165342";"VINCAMINE";"ANGIOPAC|ARTERIOVINCA|CETAL|CETAL RETARD|NSC-91998|OXYGERON|PERVINCAMINE|VINCAFOR|VINCAGIL|VINCAMINE|VINCIMAX|VRAAP";"Small molecule";"4.0";"354.45";"26";"42";"2.95";"54.70";"5";"1";"0";"2";"N";"0.84";"10.52";"6.70";"3.39";"3.31";"2";"MOL";"0";"26";"5";"1";"0";"354.1943";"1.39";"NEUTRAL";"C21H26N2O3";"CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32";"RXPRRQLKFXBCSJ-GIVPXCGWSA-N"
"CHEMBL1165268";"IODIPAMIDE";"ADIPIODONE|Cholografin|IODIPAMIDE|NSC-757423";"Small molecule";"4.0";"1139.76";"17";"62";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1139.5120";"None";"None";"C20H14I6N2O6";"O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I";"FFINMCNLQNTKLU-UHFFFAOYSA-N"
"CHEMBL1614713";"CC-401";"CC-401";"Small molecule";"2.0";"388.48";"293";"300";"3.88";"82.72";"5";"2";"0";"6";"N";"0.52";"9.97";"8.86";"2.69";"1.48";"4";"MOL";"0";"29";"7";"2";"0";"388.2012";"-1.48";"BASE";"C22H24N6O";"c1cc(OCCN2CCCCC2)cc(-c2n[nH]c3ccc(-c4nnc[nH]4)cc23)c1";"XDJCLCLBSGGNKS-UHFFFAOYSA-N"
"CHEMBL31";"GATIFLOXACIN";"AM-1155|BMS-206584-01|BMS-20658401|GATIFLO|GATIFLOXACIN|GATIFLOXACIN (SESQUIHYDRATE)|GATIFLOXACIN ANHYDROUS|GATIFLOXACIN HYDRATE|GATIFLOXACIN SESQUIHYDRATE|NSC-758701|PD-135432|Tequin|ZYMAXID|ZYMER|Zymar";"Small molecule";"4.0";"375.40";"295";"2477";"1.98";"83.80";"6";"2";"0";"4";"N";"0.85";"5.49";"8.73";"-0.61";"-0.61";"2";"MOL";"0";"27";"7";"2";"0";"375.1594";"-0.22";"ZWITTERION";"C19H22FN3O4";"COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12";"XUBOMFCQGDBHNK-UHFFFAOYSA-N"
"CHEMBL263198";"OCTAAMINOACRIDINE";"";"Small molecule";"3.0";"202.30";"3";"4";"2.42";"38.91";"2";"1";"0";"0";"Y";"0.70";"None";"9.72";"2.58";"0.80";"1";"MOL";"0";"15";"2";"2";"0";"202.1470";"-0.32";"BASE";"C13H18N2";"Nc1c2c(nc3c1CCCC3)CCCC2";"BMRFESVZYWRROS-UHFFFAOYSA-N"
"CHEMBL419667";"RELCOVAPTAN";"Relcovaptan|SR 49059|SR-49059|TDI 0134|TDI-0134";"Small molecule";"2.0";"620.51";"42";"172";"3.30";"139.47";"7";"2";"1";"7";"N";"0.41";"7.72";"None";"2.83";"2.66";"3";"MOL";"0";"41";"10";"3";"1";"619.0947";"-0.46";"NEUTRAL";"C28H27Cl2N3O7S";"COc1ccc(S(=O)(=O)N2c3ccc(Cl)cc3[C@](O)(c3ccccc3Cl)[C@@H]2C(=O)N2CCC[C@H]2C(N)=O)cc1OC";"CEBYCSRFKCEUSW-NAYZPBBASA-N"
"CHEMBL216981";"NAVARIXIN";"MK-7123|Navarixin|PS-291822|PS291822|SCH-527123|SCH527123";"Small molecule";"2.0";"397.43";"19";"57";"2.90";"111.88";"7";"3";"0";"7";"N";"0.42";"8.06";"None";"2.56";"2.48";"3";"MOL";"0";"29";"8";"3";"0";"397.1638";"-0.93";"NEUTRAL";"C21H23N3O5";"CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)o1";"RXIUEIPPLAFSDF-CYBMUJFWSA-N"
"CHEMBL1200731";"POTASSIUM CHLORIDE";"B1653|CHLORIDE (AS POTASSIUM)|DIFFU-K|DURO-K|E 508|E-508|E508|INS NO.508|INS-508|K+10|K-CONTIN|K-DUR 20|K-LEASE|K-TAB|K-dur|KALEORID|KALEORID LP|KALI MURIATICUM|KALII CHLORIDUM|KAON CL-10|KAY-CEE-L|KLOR-CON M10|KLOR-CON M15|KLOR-CON M20|KLOREF|KLOREF-S|Kaon Cl|Kaon-Cl|Kato|Klor-Con 10|Klor-Con 10MEQ|Klor-Con 8|Klor-con|Klotrix|LEO K|MICRO K|MICRO-K 10|MICRO-K LS|Micro-k|NEOBAKASAL|NSC-77368|NU-K|POT CHLOR (POT 12MMOL)|POT CHLOR STRONG|POTASSIUM (AS CHLORIDE)|POTASSIUM CHLORIDE|SANDO-K|SLOW-K|SYLVINE|SYLVITE|TEN-K";"Small molecule";"4.0";"74.55";"34";"55";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"73.9326";"None";"None";"ClK";"[Cl-].[K+]";"WCUXLLCKKVVCTQ-UHFFFAOYSA-M"
"CHEMBL1237102";"LEVOCABASTINE HYDROCHLORIDE";"LEVOCABASTINE HCL|LEVOCABASTINE HYDROCHLORIDE|Livostin|R 50,547|R-50547";"Small molecule";"4.0";"456.99";"5";"11";"4.89";"64.33";"3";"1";"0";"4";"N";"0.76";"3.71";"10.32";"2.50";"2.50";"2";"MOL";"0";"31";"4";"1";"0";"420.2213";"-0.12";"ZWITTERION";"C26H30ClFN2O2";"C[C@@H]1CN([C@H]2CC[C@](C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)O)c1ccccc1.Cl";"OICFWWJHIMKBCD-VALQNVSPSA-N"
"CHEMBL1200757";"PANCURONIUM BROMIDE";"BROMUREX|MIOBLOCK|Mioblock|NSC-293162|ORG NA 97|ORG-NA 97|ORG-NA-97|PANCURONIUM BROMIDE|Pavulon";"Small molecule";"4.0";"732.68";"16";"23";"6.11";"52.60";"4";"0";"2";"4";"N";"0.30";"None";"None";"-3.27";"-3.27";"0";"MOL";"0";"41";"6";"0";"2";"572.4542";"1.46";"NEUTRAL";"C35H60Br2N2O4";"CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1.[Br-].[Br-]";"NPIJXCQZLFKBMV-YTGGZNJNSA-L"
"CHEMBL788";"IDOXURIDINE";"5-IUDR|5IUDR|ALLERGAN 211|ALLERGAN-211|Allergan 211|Allergan-211|Dendrid|Herplex|IDOX|IDOXURIDINE|IDOXURIDINUM|IDU|JODDEOXIURIDIN|KERECID|NSC-39661|OPHTHALMADINE|SK&F 14287|SK&F-14287|Stoxil";"Small molecule";"4.0";"354.10";"168";"661";"-1.22";"104.55";"6";"3";"0";"2";"N";"0.58";"8.46";"None";"-0.53";"-0.57";"1";"MOL";"0";"17";"7";"3";"0";"353.9713";"0.91";"NEUTRAL";"C9H11IN2O5";"O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I";"XQFRJNBWHJMXHO-RRKCRQDMSA-N"
"CHEMBL1013";"LORACARBEF";"LORACARBEF|LY-163892|Lorabid|Loracarbef hydrate";"Small molecule";"4.0";"349.77";"49";"140";"0.71";"112.73";"4";"3";"0";"4";"N";"0.69";"2.93";"7.23";"-2.40";"-2.76";"1";"MOL";"0";"24";"7";"4";"0";"349.0829";"0.23";"ACID";"C16H16ClN3O4";"N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1";"JAPHQRWPEGVNBT-UTUOFQBUSA-N"
"CHEMBL1002";"LEVOSALBUTAMOL";"ALBUTEROL (R)-FORM|ASF-1096|LEVALBUTEROL|LEVOSALBUTAMOL|Levalbuterol|Levosalbutamol|R-SALBUTAMOL|Xopenex";"Small molecule";"4.0";"239.31";"13";"55";"1.31";"72.72";"4";"4";"0";"4";"N";"0.64";"10.12";"9.40";"0.34";"-1.32";"1";"MOL";"0";"17";"4";"4";"0";"239.1521";"0.56";"BASE";"C13H21NO3";"CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1";"NDAUXUAQIAJITI-LBPRGKRZSA-N"
"CHEMBL1200542";"DESOXYCORTICOSTERONE ACETATE";"11-DEOXYCORTICOSTERONE|11-DEOXYCORTICOSTERONE ACETATE|21-HYDROXYPROGESTERONE|DEOXYCORTICOSTERONE|DEOXYCORTICOSTERONE ACETATE|DEOXYCORTONE|DESOXYCORTICOSTERONE|DESOXYCORTICOSTERONE ACETATE|DESOXYCORTONE|DESOXYCORTONE ACETATE|Doca|NSC-11319|NSC-9567|Percorten";"Small molecule";"4.0";"372.51";"22";"37";"4.27";"60.44";"4";"0";"0";"3";"N";"0.69";"None";"None";"3.77";"3.77";"0";"MOL";"0";"27";"4";"0";"0";"372.2301";"1.96";"NEUTRAL";"C23H32O4";"CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C";"VPGRYOFKCNULNK-ACXQXYJUSA-N"
"CHEMBL370805";"COCAINE";"(R)-(-)-COCAINE|BENZOYLMETHYLECGONINE|COCAINE|COCAINUM|IDS-NC-004|NEUROCAINE|RX-0041|RX0041";"Small molecule";"4.0";"303.36";"40";"804";"1.87";"55.84";"5";"0";"0";"3";"N";"0.80";"None";"8.85";"2.28";"0.82";"1";"MOL";"0";"22";"5";"0";"0";"303.1471";"0.93";"BASE";"C17H21NO4";"COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C";"ZPUCINDJVBIVPJ-LJISPDSOSA-N"
"CHEMBL1236315";"TARTRATE";"E 334|E-334|FEMA NO. 3044|INS NO.334|INS-334|L-TARTARIC ACID|NSC-62778|TARTARIC ACID|TARTRATE";"Small molecule";"2.0";"150.09";"6";"11";"-2.12";"115.06";"4";"4";"0";"3";"N";"0.37";"2.72";"None";"-1.83";"-7.89";"0";"MOL";"0";"10";"6";"4";"0";"150.0164";"0.66";"ACID";"C4H6O6";"O=C(O)[C@H](O)[C@@H](O)C(=O)O";"FEWJPZIEWOKRBE-JCYAYHJZSA-N"
"CHEMBL1228";"OXYPHENBUTAZONE";"Oxyphenbutazone|Tandearil";"Small molecule";"4.0";"324.38";"70";"155";"3.49";"60.85";"3";"1";"0";"5";"N";"0.86";"4.73";"None";"3.83";"1.83";"2";"MOL";"0";"24";"5";"1";"0";"324.1474";"0.26";"ACID";"C19H20N2O3";"CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O";"HFHZKZSRXITVMK-UHFFFAOYSA-N"
"CHEMBL1712842";"MEPAZINE ACETATE";"MEPAZINE ACETATE|NND 1964|PECAZINE ACETATE";"Small molecule";"4.0";"370.52";"13";"20";"4.63";"6.48";"3";"0";"0";"2";"N";"0.80";"None";"8.70";"4.38";"3.07";"2";"MOL";"0";"22";"2";"0";"0";"310.1504";"-0.91";"BASE";"C21H26N2O2S";"CC(=O)O.CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1";"COBIOCPXKOZHSU-UHFFFAOYSA-N"
"CHEMBL1200879";"WARFARIN SODIUM";"ALDOCUMAR|APO-WARFARIN|Athrombin|Coumadin|Jantoven|MAREVAN|PANWARFIN|PROTHROMADIN|SODIUM WARFARIN|WARFARIN SODIUM|WARFARIN SODIUM SALT|WARFARINUM NATRICUM|ZOOCOUMARIN SODIUM SALT";"Small molecule";"4.0";"330.31";"15";"15";"3.61";"67.51";"4";"1";"0";"4";"N";"0.75";"5.56";"None";"2.74";"0.94";"3";"MOL";"0";"23";"4";"1";"0";"308.1049";"0.39";"ACID";"C19H15NaO4";"CC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2oc1=O.[Na+]";"KYITYFHKDODNCQ-UHFFFAOYSA-M"
"CHEMBL1201754";"RUFINAMIDE";"60231/4|BANZEL|CGP 33101|CGP-33101|E-2080|E2080|INOVELON|RUF 331|RUF-331|RUFINAMIDE";"Small molecule";"4.0";"238.20";"15";"37";"0.70";"73.80";"4";"1";"0";"3";"N";"0.85";"12.64";"None";"1.27";"1.27";"2";"MOL";"0";"17";"5";"2";"0";"238.0666";"-2.23";"NEUTRAL";"C10H8F2N4O";"NC(=O)c1cn(Cc2c(F)cccc2F)nn1";"POGQSBRIGCQNEG-UHFFFAOYSA-N"
"CHEMBL93298";"AROTINOLOL";"AROTINOLOL|AROTINOLOL HYDROCHLORIDE|NSC-317940";"Small molecule";"3.0";"371.55";"6";"12";"2.81";"88.24";"7";"3";"0";"7";"N";"0.65";"13.51";"9.84";"2.54";"0.16";"2";"MOL";"0";"23";"5";"4";"0";"371.0796";"-1.45";"BASE";"C15H21N3O2S3";"CC(C)(C)NCC(O)CSc1nc(-c2ccc(C(N)=O)s2)cs1";"BHIAIPWSVYSKJS-UHFFFAOYSA-N"
"CHEMBL1201342";"METHIXENE";"ATOSIL|METIXENE|Methixene";"Small molecule";"4.0";"309.48";"4";"9";"5.02";"3.24";"2";"0";"1";"2";"N";"0.77";"None";"9.34";"5.06";"3.13";"2";"MOL";"0";"22";"1";"0";"1";"309.1551";"-0.24";"BASE";"C20H23NS";"CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1";"MJFJKKXQDNNUJF-UHFFFAOYSA-N"
"CHEMBL498672";"CANNABIDIOL ACID";"CANNABIDIOL ACID";"Small molecule";"2.0";"358.48";"15";"58";"5.54";"77.76";"3";"3";"1";"7";"N";"0.44";"2.91";"None";"6.63";"3.15";"1";"MOL";"0";"26";"4";"3";"1";"358.2144";"2.26";"ACID";"C22H30O4";"C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)c(C(=O)O)c1O";"WVOLTBSCXRRQFR-DLBZAZTESA-N"
"CHEMBL1201776";"TAPENTADOL";"BN 200 (BASE)|BN-200|CG-5503|CG5503|CG5503 (BASE)|CG5503 IR|NSC-759619|TAPENTADOL";"Small molecule";"4.0";"221.34";"7";"26";"3.08";"23.47";"2";"1";"0";"5";"N";"0.83";"10.28";"9.60";"2.96";"1.07";"1";"MOL";"0";"16";"2";"1";"0";"221.1780";"-0.02";"BASE";"C14H23NO";"CC[C@@H](c1cccc(O)c1)[C@@H](C)CN(C)C";"KWTWDQCKEHXFFR-SMDDNHRTSA-N"
"CHEMBL1768";"BETHANECHOL CHLORIDE";"BETHANECHOL CHLORIDE|Bethanechol Chloride|CARBAMYLMETHYLCHOLINE CHLORIDE|Duvoid|MYOCHOLINE|MYOTONINE|Myotonachol|NSC-30783|Urecholine";"Small molecule";"4.0";"196.68";"21";"34";"0.18";"52.32";"2";"1";"0";"3";"Y";"0.60";"None";"None";"-4.14";"-4.14";"0";"MOL";"0";"11";"4";"2";"0";"161.1285";"0.89";"NEUTRAL";"C7H17ClN2O2";"CC(C[N+](C)(C)C)OC(N)=O.[Cl-]";"XXRMYXBSBOVVBH-UHFFFAOYSA-N"
"CHEMBL3181841";"RAMOSETRON HYDROCHLORIDE";"(R)-(-)-RAMOSETRON HYDROCHLORIDE|IRRIBOW|RAMOSETRON HYDROCHLORIDE|YM-060|YM060";"Small molecule";"3.0";"315.80";"3";"11";"2.89";"50.68";"3";"1";"0";"2";"Y";"0.73";"12.68";"6.36";"2.24";"2.21";"3";"MOL";"0";"21";"4";"1";"0";"279.1372";"-0.92";"NEUTRAL";"C17H18ClN3O";"Cl.Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21";"XIXYTCLDXQRHJO-RFVHGSKJSA-N"
"CHEMBL36506";"NOVOBIOCIN";"ALBAMYCIN T|Albamycin|Cathomycin|NOVOBIOCIN";"Small molecule";"4.0";"612.63";"112";"995";"3.63";"200.01";"11";"5";"2";"8";"N";"0.18";"5.51";"None";"3.26";"1.36";"3";"MOL";"0";"44";"13";"6";"3";"612.2319";"1.39";"ACID";"C31H36N2O11";"CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C";"YJQPYGGHQPGBLI-KGSXXDOSSA-N"
"CHEMBL1006";"AMIFOSTINE";"AMIFOSTINE|AMIFOSTINE ANHYDROUS|AMIFOSTINE DISULFIDE|AMIFOSTINE TRIHYDRATE|ETHIOFOS|ETHIOFOS ANHYDROUS|Ethiofos|Ethyol|GAMMAPHOS|NSC-296961|NSC-758236|WR-2721|WR-2721 TRIHYDRATE|YM-08310";"Small molecule";"4.0";"214.23";"180";"442";"-0.25";"95.58";"4";"4";"0";"7";"N";"0.34";"2.06";"10.71";"-3.75";"-3.76";"0";"MOL";"0";"12";"5";"5";"0";"214.0541";"0.29";"ZWITTERION";"C5H15N2O3PS";"NCCCNCCSP(=O)(O)O";"JKOQGQFVAUAYPM-UHFFFAOYSA-N"
"CHEMBL821";"GUANIDINE";"GUANIDINE|Guanidine";"Small molecule";"4.0";"59.07";"24";"62";"-1.16";"75.89";"1";"3";"0";"0";"N";"0.24";"None";"12.55";"-1.24";"-3.65";"0";"MOL";"0";"4";"3";"5";"0";"59.0483";"0.32";"BASE";"CH5N3";"N=C(N)N";"ZRALSGWEFCBTJO-UHFFFAOYSA-N"
"CHEMBL1200707";"BENZQUINAMIDE HYDROCHLORIDE";"BENZQUINAMIDE HCL|BENZQUINAMIDE HYDROCHLORIDE|EMETE-CON";"Small molecule";"4.0";"440.97";"";"";"2.42";"68.31";"6";"0";"0";"6";"N";"0.68";"None";"7.90";"1.42";"0.80";"1";"MOL";"0";"29";"7";"0";"0";"404.2311";"0.57";"NEUTRAL";"C22H33ClN2O5";"CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O.Cl";"KZLNXGBVFTWMPS-UHFFFAOYSA-N"
"CHEMBL3989873";"PICLIDENOSON";"ALB-7208|CF-101|CF101|IB-MECA|PICLIDENOSON";"Small molecule";"3.0";"510.29";"";"";"0.41";"134.42";"9";"4";"1";"5";"N";"0.36";"12.39";"4.69";"0.60";"0.60";"3";"MOL";"0";"29";"10";"4";"1";"510.0513";"-0.20";"NEUTRAL";"C18H19IN6O4";"CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(I)cc4)ncnc32)[C@H](O)[C@@H]1O";"JTZRECOPNKCRTE-MOROJQBDSA-N"
"CHEMBL1200334";"MORICIZINE HYDROCHLORIDE";"Ethmozine|MORACIZINE HYDROCHLORIDE|MORICIZINE HCL|MORICIZINE HYDROCHLORIDE";"Small molecule";"4.0";"463.99";"17";"24";"4.11";"71.11";"6";"1";"0";"5";"N";"0.77";"12.90";"6.73";"3.07";"2.99";"2";"MOL";"0";"30";"7";"1";"0";"427.1566";"-1.75";"NEUTRAL";"C22H26ClN3O4S";"CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2.Cl";"GAQAKFHSULJNAK-UHFFFAOYSA-N"
"CHEMBL187734";"TETRADECYLTHIOACETIC ACID";"TETRADECYLTHIOACETIC ACID|Tetradecylsulfanyl-Acetic Acid";"Small molecule";"2.0";"288.50";"41";"112";"5.51";"37.30";"2";"1";"1";"15";"N";"0.40";"4.58";"None";"6.06";"3.32";"0";"MOL";"0";"19";"2";"1";"1";"288.2123";"-0.27";"ACID";"C16H32O2S";"CCCCCCCCCCCCCCSCC(=O)O";"IPBCWPPBAWQYOO-UHFFFAOYSA-N"
"CHEMBL2111157";"DIPIPANONE";"ACSCN-9622|DIPIPANONE|IDS-ND-017|PHENYLPIPERONE|PIPERIDYLAMIDONE";"Small molecule";"4.0";"349.52";"";"";"5.22";"20.31";"2";"0";"1";"7";"N";"0.68";"None";"9.30";"5.86";"3.97";"2";"MOL";"0";"26";"2";"0";"1";"349.2406";"-0.42";"BASE";"C24H31NO";"CCC(=O)C(CC(C)N1CCCCC1)(c1ccccc1)c1ccccc1";"SVDHSZFEQYXRDC-UHFFFAOYSA-N"
"CHEMBL513";"CARMUSTINE";"BCNU|BECENUN|BISCHLOROETHYL NITROSOUREA|Bicnu|CAMUSTINE|CARMUBRIS|CARMUSTINE|DTI-015|FDA-0345|Gliadel|NSC-409962|SK-27702|SRI-1720";"Small molecule";"4.0";"214.05";"259";"1366";"1.16";"61.77";"3";"1";"0";"5";"N";"0.42";"13.36";"None";"1.02";"1.02";"0";"MOL";"0";"12";"5";"1";"0";"213.0072";"-0.42";"NEUTRAL";"C5H9Cl2N3O2";"O=NN(CCCl)C(=O)NCCCl";"DLGOEMSEDOSKAD-UHFFFAOYSA-N"
"CHEMBL184618";"FRAMYCETIN";"ACTILIN|ANTIBIOTIC 10676|ANTIBIOTIQUE EF 185|DEKAMYCIN III|ENTERFRAM|FRADIOMYCIN B|FRAMIDAL|FRAMYCETIN|FRAMYCIN|FRAMYGEN|FRANCETIN|NEOMYCIN B";"Small molecule";"3.0";"614.65";"222";"1749";"-8.90";"353.11";"19";"13";"3";"9";"N";"0.11";"12.15";"9.71";"-8.42";"-15.47";"0";"MOL";"0";"42";"19";"19";"3";"614.3123";"1.11";"BASE";"C23H46N6O13";"NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O";"PGBHMTALBVVCIT-VCIWKGPPSA-N"
"CHEMBL1200975";"CLOCORTOLONE PIVALATE";"CLOCORTOLONE 21-PIVALATE|CLOCORTOLONE PIVALATE|Cloderm|SH 863|SH-863";"Small molecule";"4.0";"495.03";"7";"15";"4.60";"80.67";"5";"1";"0";"3";"N";"0.46";"13.83";"None";"4.72";"4.72";"0";"MOL";"0";"34";"5";"1";"0";"494.2235";"1.31";"NEUTRAL";"C27H36ClFO5";"C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@H]1C(=O)COC(=O)C(C)(C)C";"SXYZQZLHAIHKKY-GSTUPEFVSA-N"
"CHEMBL416898";"CHLOROPHENOTHANE";"4,4'-DDT|CHLOROPHENOTHANE|CHLORPHENOTANE|CLOFENOTANE|Chlorophenothane|DDT|DDT, P,P'-|DICOPHANE|ENT-1506|NSC-8939|P,P'-DDT|PENTICIDE";"Small molecule";"4.0";"354.49";"44";"96";"6.50";"0.00";"0";"0";"1";"2";"N";"0.54";"None";"None";"6.46";"6.46";"2";"MOL";"0";"19";"0";"0";"1";"351.9147";"-0.38";"None";"C14H9Cl5";"Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1";"YVGGHNCTFXOJCH-UHFFFAOYSA-N"
"CHEMBL41632";"TIRATRICOL";"3,5,3'-TRIIODOTHYROACETATE|LEVOTHYROXINE SODIUM IMPURITY, TRIIODOTHYROACETIC ACID, OR T3-ACETIC ACID-|NSC-759294|T3-ACETIC ACID|TIRACANA|TIRATRICOL|TRIAC|TRIIODOTHYROACETIC ACID";"Small molecule";"2.0";"621.93";"41";"97";"4.63";"66.76";"3";"2";"1";"4";"N";"0.49";"2.31";"None";"5.59";"2.05";"2";"MOL";"0";"21";"4";"2";"1";"621.7635";"0.27";"ACID";"C14H9I3O4";"O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1";"UOWZUVNAGUAEQC-UHFFFAOYSA-N"
"CHEMBL497939";"CYTISINICLINE";"6039 Sopharma|BAPTITOXINE|CYTISINE|CYTISINICLINE|CYTITON|NSC-407282|SOPHORINE|Tabex|ULEXINE";"Small molecule";"3.0";"190.25";"97";"231";"0.56";"34.03";"3";"1";"0";"0";"Y";"0.65";"None";"9.82";"-0.28";"-2.64";"1";"MOL";"0";"14";"3";"1";"0";"190.1106";"-0.21";"BASE";"C11H14N2O";"O=c1cccc2n1C[C@@H]1CNC[C@H]2C1";"ANJTVLIZGCUXLD-DTWKUNHWSA-N"
"CHEMBL282686";"TESAGLITAZAR";"AR-H-039242|AR-H039242XX|AZ-242|BR-44608|Galida|TESAGLITAZAR|Tesaglitazar";"Small molecule";"3.0";"408.47";"17";"98";"2.68";"99.13";"6";"1";"0";"11";"N";"0.57";"3.73";"None";"3.14";"-0.15";"2";"MOL";"0";"28";"7";"1";"0";"408.1243";"-0.13";"ACID";"C20H24O7S";"CCO[C@@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O";"CXGTZJYQWSUFET-IBGZPJMESA-N"
"CHEMBL3186011";"EPRENETAPOPT";"APR 246|APR-246|EPRENETAPOPT|PRIMA-1Met";"Small molecule";"3.0";"199.25";"4";"9";"-0.34";"49.77";"4";"1";"0";"3";"N";"0.68";"None";"6.90";"-0.15";"-0.27";"0";"MOL";"0";"14";"4";"1";"0";"199.1208";"0.95";"NEUTRAL";"C10H17NO3";"COCC1(CO)C(=O)C2CCN1CC2";"BGBNULCRKBVAKL-UHFFFAOYSA-N"
"CHEMBL582";"ISOPROPYL ALCOHOL";"2-PROPANOL|2-PROPANOLUM|2-Propanol|ALCOHOL,ISOPROPYL|FEMA NO. 2929|IPA|ISOPROPANOL|ISOPROPYL ALCOHOL|Isopropanol|Isopropyl Alcohol|MANUGEL|MEDI-SWAB|MEDI-SWAB H|NSC-135801|STERETS|STERETS H|SWIM-EAR|ZURAGARD";"Small molecule";"4.0";"60.10";"13";"28";"0.39";"20.23";"1";"1";"0";"0";"Y";"0.43";"None";"None";"0.25";"0.25";"0";"MOL";"0";"4";"1";"1";"0";"60.0575";"0.52";"NEUTRAL";"C3H8O";"CC(C)O";"KFZMGEQAYNKOFK-UHFFFAOYSA-N"
"CHEMBL608533";"MIDOSTAURIN";"CGP 41251|CGP-41251|MIDOSTAURIN|Midostaurin|NSC-656576|NVP-PKC412|PKC 412|PKC-412|RYDAPT";"Small molecule";"4.0";"570.65";"1164";"2679";"5.91";"77.73";"6";"1";"2";"3";"N";"0.29";"13.51";"None";"5.43";"5.43";"6";"MOL";"0";"43";"8";"1";"2";"570.2267";"0.66";"NEUTRAL";"C35H30N4O4";"CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4";"BMGQWWVMWDBQGC-IIFHNQTCSA-N"
"CHEMBL589";"ROPINIROLE";"NSC-758917|ROPINIROLE|Requip|Ropinirole|SK&F 101468";"Small molecule";"4.0";"260.38";"38";"136";"2.85";"32.34";"2";"1";"0";"7";"N";"0.82";"12.27";"10.17";"3.06";"0.36";"1";"MOL";"0";"19";"3";"1";"0";"260.1889";"-0.47";"BASE";"C16H24N2O";"CCCN(CCC)CCc1cccc2c1CC(=O)N2";"UHSKFQJFRQCDBE-UHFFFAOYSA-N"
"CHEMBL1095292";"BRETYLIUM TOSYLATE";"ASL-603|BRETYLIUM TOSILATE|BRETYLIUM TOSYLATE|BRETYLOL|NSC-62164";"Small molecule";"4.0";"414.37";"22";"85";"3.05";"0.00";"0";"0";"0";"3";"N";"0.72";"None";"None";"-1.12";"-1.12";"1";"MOL";"0";"13";"1";"0";"0";"242.0539";"-0.45";"NEUTRAL";"C18H24BrNO3S";"CC[N+](C)(C)Cc1ccccc1Br.Cc1ccc(S(=O)(=O)[O-])cc1";"KVWNWTZZBKCOPM-UHFFFAOYSA-M"
"CHEMBL1659";"CHLORPHENIRAMINE MALEATE";"(+)-Chlorpheniramine Maleate|ALLERCALM ALLERGY RELIEF|ALLERIEF|ALUNEX|ANTAGONATE|CALIMAL|CHLORPHENAMINE HYDROGEN MALEATE|CHLORPHENAMINE MALEATE|CHLORPHENAMINI HYDROGENOMALEAS|CHLORPHENIRAMINE MALEATE|CHLORPROPHENPYRIDAMINE MALEATE|Chlor-Trimeton|Chlorphenamine|Chlorpheniramine Maleate|EFIDAC|EFIDAC 24 CHLORPHENIRAMINE MALEATE|HAYLEVE|HISTASPAN|KLOROMIN|NEORESTAMIN|NSC-756684|PHENETRON|PIRIJECT|PIRITON|PIRITON ALLERGY|PYRIDAMAL|PYRIDAMAL 100|RHINO-SYRUP ALLERGY|RIMARIN|SYNISTAMIN|Teldrin";"Small molecule";"4.0";"390.87";"27";"81";"3.82";"16.13";"2";"0";"0";"5";"N";"0.82";"None";"9.47";"3.58";"1.52";"2";"MOL";"0";"19";"2";"0";"0";"274.1237";"-1.38";"BASE";"C20H23ClN2O4";"CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O";"DBAKFASWICGISY-BTJKTKAUSA-N"
"CHEMBL2206196";"PAROMOMYCIN SULFATE";"AMINOSIDINE SULFATE|CRESTOMYCIN SULFATE|ESTOMYCIN SULFATE|GABBRORAL|Humatin|NSC-758421|PAROMOMYCIN SULFATE";"Small molecule";"4.0";"713.71";"14";"28";"-8.86";"347.32";"19";"13";"3";"9";"N";"0.11";"12.15";"9.59";"-8.31";"-13.96";"0";"MOL";"0";"42";"19";"18";"3";"615.2963";"1.16";"BASE";"C23H47N5O18S";"NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O.O=S(=O)(O)O";"LJRDOKAZOAKLDU-UDXJMMFXSA-N"
"CHEMBL4297229";"PRABOTULINUMTOXIN A";"ABP 450|ABP-450|ABP450|BOTULINUM TOXIN TYPE A COMPLEX|DWP-450|DWP450|Jeuveau|PRABOTULINUMTOXIN A|PRABOTULINUMTOXINA|PRABOTULINUMTOXINA XVFS|PRABOTULINUMTOXINA-XVFS";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"SEQ";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095296";"THROMBOPOIETIN";"C-MPL LIGAND|MEGAKARYOCYTE STIMULATING FACTOR|MEGAPOIETIN|RH-TPO|THROMBOPOIETIN";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095242";"NINERAFAXSTAT";"IMB-1018972|NINERAFAXSTAT";"Small molecule";"2.0";"415.49";"";"";"2.08";"73.36";"8";"0";"0";"9";"N";"0.58";"None";"6.70";"1.88";"1.80";"2";"MOL";"0";"30";"8";"0";"0";"415.2107";"-0.86";"NEUTRAL";"C22H29N3O5";"COc1ccc(CN2CCN(CCOC(=O)c3cccnc3)CC2)c(OC)c1OC";"AGVJLPKGBKSLKF-UHFFFAOYSA-N"
"CHEMBL1201647";"SUGAR, INVERT";"C0171|CORN INVERT SUGAR|CORN INVERT SUGAR SYRUP|INSUBETA|INVERT SUGAR|INVERTOSE|Invert sugar|LIPODERMA AA|MAIZE INVERT SUGAR|NULOMOLINE|SACCHARIDE HYDROLYSATE|SUGAR, INVERT|TRAVERT|UNIMOIST U-125";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095248";"SEBETRALSTAT";"KVD-900|KVD900|SEBETRALSTAT";"Small molecule";"2.0";"491.52";"26";"60";"2.76";"100.27";"8";"1";"0";"10";"N";"0.37";"12.91";"3.31";"1.72";"1.72";"4";"MOL";"0";"36";"9";"1";"0";"491.1969";"-1.43";"NEUTRAL";"C26H26FN5O4";"COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1nccc(OC)c1F";"KGMPDQIYDKKXRD-UHFFFAOYSA-N"
"CHEMBL5077861";"JDQ-443";"JDQ 443|JDQ-443|JDQ443|NVP-JDQ-443";"Small molecule";"3.0";"526.04";"1";"2";"5.60";"84.63";"6";"1";"2";"4";"N";"0.31";"12.77";"2.32";"4.31";"4.31";"5";"MOL";"0";"38";"8";"1";"2";"525.2044";"-1.00";"NEUTRAL";"C29H28ClN7O";"C=CC(=O)N1CC2(CC(n3nc(-c4ccc5c(cnn5C)c4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1";"AZUYLZMQTIKGSC-UHFFFAOYSA-N"
"CHEMBL4594569";"KY-1005";"AMLITELIMAB|KY-1005|KY-1005-2D10|KY1005|KY1005-2D10|SAR-445229|SAR445229";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4802204";"ZORECIMERAN";"CV-07050101|CV07050101|CVNCOV|ZORECIMERAN";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4594531";"BI-836826";"BI 836826|BI-836826|MAB 37.1";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297314";"OXAZOLIDINE";"OXAZOLIDINE";"Small molecule";"2.0";"73.09";"";"";"-0.44";"21.26";"2";"1";"0";"0";"Y";"0.42";"None";"8.78";"-0.30";"-1.70";"0";"MOL";"0";"5";"2";"1";"0";"73.0528";"-0.03";"BASE";"C3H7NO";"C1COCN1";"WYNCHZVNFNFDNH-UHFFFAOYSA-N"
"CHEMBL5095232";"DDP-225";"DDP-225|DDP225|MCI-225";"Small molecule";"2.0";"382.89";"";"";"3.22";"41.05";"5";"1";"0";"2";"N";"0.78";"None";"8.68";"4.37";"3.07";"3";"MOL";"0";"23";"4";"1";"0";"328.1158";"-1.79";"BASE";"C17H20ClFN4OS";"Cc1cc2c(-c3ccccc3F)nc(N3CCNCC3)nc2s1.Cl.O";"SAURKKOJWIFYSR-UHFFFAOYSA-N"
"CHEMBL4297341";"RM-2 GA-68";"(68GA)-RM2|68GA-RM2|BAY-86-7548|RM-2 GA-68";"Unknown";"3.0";"1704.83";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"1704.7903";"None";"None";"C78H115GaN20O19";"";""
"CHEMBL2108894";"ALGINIC ACID";"ACIDUM ALGINICUM|ALGINATE|ALGINIC ACID|E-400|INS NO.400|INS-400|LANDALGINE|LANDALGINE P|MEDISORB A|SATIALGINE H|SATIALGINE H 8";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2109162";"HEMOGLOBIN GLUTAMER";"HEMOGLOBIN GLUTAMER|HEMOGLOBIN GLUTAMER (BOVINE)";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201724";"POVIDONE-IODINE";"BETADINE VC KIT|BETASEPT|Betadine|CODELLA|E-Z PREP|E-Z PREP 220|E-Z SCRUB 201|E-Z SCRUB 241|E-z Scrub|NSC-26245|POVIDONE IODINE|POVIDONE-IODINE|PVP-IODINE";"Unknown";"4.0";"";"2";"19";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3707249";"ASM-024";"ASM-024";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108236";"CAPSICUM";"AE-PAPRIKA|AFRICAN CHILLIES|B1353|B1666|B2636|CAPSIATE NATURA|CAPSICUM|CAPSICUM ANNUUM|CAPSICUM ANNUUM FRUIT|CAPSICUM ANNUUM FRUIT EXTRACT|CAPSICUM ANNUUM FRUIT LIQUID EXTRACT|CAPSICUM ANNUUM FRUIT POWDER|CAPSICUM ANNUUM TINCTURE|CAPSICUM ANNUUM VAR. LONGUM FRUIT|CAYENNE|CHILE PEPPER|CHILI PEPPER|CHILLI PEPPER|CHILLIE PEPPER|FEMA NO. 2266|FEMA NO. 2833|FIERY JACK|FOOD - PLANT SOURCE, CHILI PEPPER|JALAPENO PEPPER|LAJIAO|LOUISIANA LONG PEPPER|LOUISIANA SPORT PEPPER|NDI 448|PAPRIKA|PEPPERS, HOT CHILI, GREEN, RAW|PEPPERS, HOT CHILI, RED, RAW|PEPPERS, JALAPENO, RAW|PEPPERS,HOT CHILI,GRN,RAW|PEPPERS,HOT CHILI,RED,RAW|PEPPERS,JALAPENO,RAW|SPICES, PAPRIKA";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297704";"BMS-986012";"BMS-986012";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201479";"POLYETHYLENE GLYCOL 3350";"GLYCOLAX|MIRALAX|POLYETHYLENE GLYCOL 3350";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1200823";"IRON SUCROSE";"FERRIC HYDROXIDE SUCROSE COMPLEX|IRON OXIDE SACCHARATED|IRON SACCHARATE|IRON SUCROSE|IRON SUCROSE COMPLEX|IRON SUGAR|IRON(III) HYDROXIDE SUCROSE COMPLEX|SACCHARATED FERRIC OXIDE|SACCHARATED IRON|SACCHARATED IRON OXIDE|Venofer|XI-921";"Small molecule";"4.0";"398.14";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"398.0511";"None";"None";"C12H22FeO11";"";""
"CHEMBL4297725";"CHLORINE DIOXIDE";"CHLORINE DIOXIDE|CHLORINE PEROXIDE";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4650454";"ABDAVOMERAN";"ABDAVOMERAN|BNT-162B1|BNT162B1";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL455";"SULFACETAMIDE";"Bleph-10|Bleph-30|Cetamide|FML-S|Klaron|NSC-63871|Ocusulf-10|Ocusulf-30|SULF-10|SULF-15|SULFACETAMIDE|SULFACETAMIDE (TRIPLE SULFA)|SULFACETAMIDUM|SULPHACETAMIDE|Sulfacel-15|Sulfacetamide|Sulfair-15|Sulster|Sulten-10|TRIPLE SULFA (SULFACETAMIDE)|UROSULFON";"Small molecule";"4.0";"214.25";"35";"92";"0.09";"89.26";"4";"2";"0";"2";"N";"0.68";"4.30";"2.14";"-0.26";"-1.20";"1";"MOL";"0";"14";"5";"3";"0";"214.0412";"-1.06";"ACID";"C8H10N2O3S";"CC(=O)NS(=O)(=O)c1ccc(N)cc1";"SKIVFJLNDNKQPD-UHFFFAOYSA-N"
"CHEMBL3707318";"GRC-17536";"GRC-17536";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4650522";"ORN-0829 HYDRATE";"ORN-0829 HYDRATE|ORN0829 HYDRATE|TS-142";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095392";"YH-003";"YH 003|YH-003|YH003";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201485";"SOYBEAN OIL";"GLYCINE MAX SEED OIL|INTRALIPID (FRESENIUS)|Intralipid|LIPOSYN (HOSPIRA)|LIPOSYN III|NUTRILIPID (B BRAUN)|Nutrilipid|SOYACAL|SOYBEAN OIL|SOYBEAN OIL, REFINED|TRAVAMULSION";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2107863";"RINDOPEPIMUT";"CDX-110|PF-04948568|PF-04948568 (FORMERLY CDX-110)|RINDOPEPIMUT";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545159";"R-333";"R-333";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297426";"SAMARIUM SM-153";"SAMARIUM SM-153|SAMARIUM-153|SM-153";"Small molecule";"3.0";"152.92";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"1";"None";"None";"None";"None";"151.9197";"None";"None";"Sm";"";""
"CHEMBL3545345";"UR-63325";"SELIFORANT|UR-63325";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4650525";"VRC-01";"VRC-01|VRC01";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3707352";"POLICOSANOL";"POLICOSANOL";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1200535";"THALLOUS CHLORIDE TL 201";"201TL|THALLIUM (201 TL)|THALLIUM (201TL) CHLORIDE|THALLIUM CHLORIDE (201TL) INJECTION|THALLIUM CHLORIDE TL-201|THALLIUM CHLORIDE, TL-201|THALLIUM TL-201|THALLIUM, ISOTOPE OF MASS 201|THALLIUM-201|THALLOUS CHLORIDE (201 TL)|THALLOUS CHLORIDE (201-TL)|THALLOUS CHLORIDE TL 201|THALLOUS CHLORIDE TL-201|THALLOUS CHLORIDE TL201|THALLOUS CHLORIDE, TL-201|THALLOUS CHLORIDE,TL-201|TL 201|TL201 ELEMENT";"Small molecule";"4.0";"238.44";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"1";"None";"None";"None";"None";"243.9746";"None";"None";"H2ClTl";"";""
"CHEMBL2308782";"DAROTROPIUM BROMIDE";"DAROTROPIUM BROMIDE|Darotropium bromide|GSK-233705|GSK-233705B|GSK233705|GSK233705B";"Small molecule";"2.0";"425.41";"";"";"4.90";"23.79";"1";"0";"0";"4";"N";"0.72";"None";"None";"0.68";"0.68";"2";"MOL";"0";"26";"2";"0";"0";"345.2325";"0.00";"None";"C24H29BrN2";"C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]";"CWRNUVNMUYSOFQ-ABHLOGGPSA-M"
"CHEMBL2109042";"INFLUENZA VIRUS VACCINE";"FluShield|Fluogen|Fluzone|INFLUENZA VIRUS VACCINE|INFLUENZA, LIVE ATTENUATED";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108047";"RINFABATE";"RHIGFBP-3|RINFABATE";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297952";"FB-825";"FB-825|FB825";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4650495";"NLY-01";"NLY-01|NLY01|PEGSEBRENATIDE";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297742";"DIAMMONIUM GLYCYRRHIZINATE";"DIAMMONIUM GLYCYRRHIZATE|DIAMMONIUM GLYCYRRHIZINATE";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297751";"FERMAGATE";"ALPHAREN|FERMAGATE";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297755";"FP-1039";"FGF RECEPTOR ANTAGONIST HGS1036|FP 1039|FP-1039|FP1039|GSK-3052230|GSK3052230|HGS-1036|HGS1036";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL38943";"GW501516";"CARDARINE|GSK-516|GW-1516|GW-501516|GW501516";"Small molecule";"2.0";"453.51";"20";"258";"6.20";"59.42";"5";"1";"1";"7";"N";"0.43";"3.51";"2.14";"5.70";"2.50";"3";"MOL";"0";"30";"4";"1";"1";"453.0680";"-1.68";"ACID";"C21H18F3NO3S2";"Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O";"YDBLKRPLXZNVNB-UHFFFAOYSA-N"
"CHEMBL4297764";"HETROMBOPAG OLAMINE";"HETROMBOPAG DIOLAMINE|HETROMBOPAG ETHANOLAMINE|HETROMBOPAG OLAMINE|RAFUTROMBOPAG OLAMINE|SHR-8735 OLAMINE|SHR8735 OLAMINE";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297795";"NEPRILYSIN";"ATRIOPEPTIDASE|CALLA|CD_ANTIGEN: CD10|ENKEPHALINASE|NEPRILYSIN|NEUTRAL ENDOPEPTIDASE|NEUTRAL ENDOPEPTIDASE 24.11|SKIN FIBROBLAST ELASTASE";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4650378";"AZOXIMER BROMIDE";"AZOXIMER BROMIDE";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3707208";"FERROUS GLYCINE SULFATE";"FE-CAP|FERROCONTIN CONTINUS|FERROUS GLYCINE SULFATE|FERROUS GLYCINE SULPHATE|IRON(II) GLYCINE SULFATE|KELFERON|PLESMET";"Small molecule";"4.0";"302.04";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"301.9507";"None";"None";"C4H10FeN2O8S";"";""
"CHEMBL5095179";"EZURPIMTROSTAT";"EZURPIMTROSTAT|GNS 561|GNS-561|GNS561";"Small molecule";"2.0";"423.00";"";"";"5.86";"40.19";"4";"2";"1";"5";"N";"0.54";"None";"10.61";"5.33";"0.86";"3";"MOL";"0";"30";"4";"2";"1";"422.2237";"-1.29";"BASE";"C25H31ClN4";"CC(C)(C)NC1CCN(c2cc(NCc3ccc(Cl)cc3)nc3ccccc23)CC1";"QVXSJSXAVQJXOV-UHFFFAOYSA-N"
"CHEMBL4297577";"BELAPECTIN";"BELAPECTIN|GR-MD-02";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL85943";"SODIUM TUNGSTATE";"DISODIUM TETRAOXATUNGSTATE(2-)|DISODIUM TETRAOXOTUNGSTATE(2-)|DISODIUM TUNGSTATE|SODIUM TUNGSTATE|SODIUM TUNGSTATE(VI)|SODIUM TUNGSTEN OXIDE (NA2WO4)";"Small molecule";"2.0";"293.82";"4";"4";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"1";"None";"None";"None";"None";"293.9101";"None";"None";"Na2O4W";"";""
"CHEMBL4297968";"GSK-3174998";"GSK 3174998|GSK-3174998|GSK3174998";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4594480";"L-DOS47";"L-DOS47";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4594483";"NY-ESO-1";"ESO-1|L ANTIGEN FAMILY MEMBER 2|LAGE-2|NY-ESO-1|NY-ESO-1(157-170)";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4298103";"CINHYALURONATE SODIUM";"CINHYALURONATE SODIUM|SI-614|SODIUM SALT OF HYALURONIC ACID PARTLY (12%) AMIDIFIED WITH 3-((3-PHENYLPROP-2-ENOYL)OXY)PROPAN-1-AMINE";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2109050";"LAUROMACROGOL 400";"LAUROMACROGOL|LAUROMACROGOL 400|POLYOXYL 9 LAURYL ETHER";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297869";"COAGULATION FACTOR VIIA RECOMBINANT HUMAN";"ACTIVATED RECOMBINANT HUMAN FACTOR VII|COAGULATION FACTOR VIIA (RECOMBINANT)|COAGULATION FACTOR VIIA RECOMBINANT HUMAN|EPTACOG ALFA (ACTIVATED)|EPTACOG BETA (ACTIVATED)|LR-769|LR769|RECOMBINANT ACTIVATED FACTOR VII|SEVENFACT";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4298005";"MITIGLINIDE CALCIUM DIHYDRATE";"GLUFAST|KAD-1229|MITIGLINIDE CALCIUM DIHYDRATE|MITIGLINIDE CALCIUM HYDRATE|MITIGLINIDE CALCIUM SALT DIHYDRATE|S-21403";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201492";"SEVELAMER HYDROCHLORIDE";"GT-16-026A|GT16-026A|Renagel|SEVELAMER HYDROCHLORIDE";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1200640";"FERROUS FUMARATE";"CPIRON|ERCO-FER|ERCOFERRO|FERROFUME|FERROSI FUMARAS|FERROUS FUMARATE|FERSADAY|FERSAMAL|Feostat|GALFER|HEFEROL|HEMOTON|IRCON|IRON (AS FERROUS FUMARATE)|IRON (AS FUMARATE)|IRON FUMARATE|METERFER|ORGASAL|PALAFER|TOLFERAIN|TOLIFER|Toleron";"Small molecule";"4.0";"169.90";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"169.9302";"None";"None";"C4H2FeO4";"";""
"CHEMBL4802222";"OSTABOLIN-C";"OSTABOLIN-C|PTH-1-31 CYCLIC|ZT-031";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545048";"AMG-319";"AMG-319|AMG319|J3.391.906I";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2110563";"CYANOCOBALAMIN";"ANTIPERNICIN|BEHEPAN|Berubigen|Betalin 12|CALOMIST|CYANOCOBALAMIN|CYANOCOBALAMINUM|CYANOCOBALMIN|CYANOVIT-B12|CYCOBEMIN|CYTACON|CYTAMEN|Cobavite|DODECAVITE|DODEX|NORMOCYTIN|NSC-80365|Nascobal|PLECYAMIN|RUBIVAMINE|RUBIVITE|RUBRAMIN PC|RUVITE|Redisol|Rubramin|VI-TWEL|VIBISONE|VITAMIN B 12|VITAMIN B(BDI1)(BDI2)|VITAMIN B-12|VITAMIN B12|VITAMIN B12 (AS CYANOCOBALAMIN )|VITAMIN B12 NOS|Vibalt|Vitamin B 12";"Small molecule";"4.0";"1356.40";"3";"7";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"1355.5752";"None";"None";"C63H89CoN14O14P";"";""
"CHEMBL1201478";"POLYETHYLENE GLYCOL";"Atpeg 300|Carbowax Sentry|E-1521|E1521|INS NO.1521|INS-1521|Lutrol E|MACROGOL|MACROGOL 3350|NER-1006|NER1006|PEG-BASED LAXATIVE NER1006|POLYETHYLENE GLYCOL|POLYETHYLENE GLYCOL 3350|POLYETHYLENE GLYCOL, UNSPECIFIED|POLYETHYLENE GLYCOLS|POLYETHYLENE OXIDE|Pluracol E|Polyglycol E 300, E 400, E 1450, E 8000";"Small molecule";"3.0";"";"1";"3";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1255654";"TETRACAINE HYDROCHLORIDE";"AMETHOCAINE HYDROCHLORIDE|ANETHAINE|BUTETHANOL|CURTACAIN|DICAINUM|LOCAN|MENONASAL|NSC-757337|PANTOCAINE|Pontocaine Hydrochloride|TETOCAINE|TETRACA|TETRACAINE HCL|TETRACAINE HYDROCHLORIDE|TETRACAINI HYDROCHLORIDUM";"Small molecule";"4.0";"300.83";"25";"58";"2.62";"41.57";"4";"1";"0";"8";"N";"0.58";"None";"8.42";"2.79";"1.74";"1";"MOL";"0";"19";"4";"1";"0";"264.1838";"-0.97";"NEUTRAL";"C15H25ClN2O2";"CCCCNc1ccc(C(=O)OCCN(C)C)cc1.Cl";"PPWHTZKZQNXVAE-UHFFFAOYSA-N"
"CHEMBL4298082";"RECOMBINANT NEMATODE ANTICOAGULANT PROTEIN C2";"AB 201|AB-201|AB201|NEMATODE ANTICOAGULANT PROTEIN C2|RECOMBINANT NEMATODE ANTICOAGULANT PROTEIN C2|RECOMBINANT NEMATODE ANTICOAGULANT PROTEIN C2 (RNAPC2)|RNAPC2";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095022";"PESAMPATOR";"BIIB-104|BIIB104|PESAMPATOR|PF-04958242|PF-4958242";"Small molecule";"2.0";"392.50";"";"";"2.76";"88.42";"6";"1";"0";"6";"N";"0.82";"9.07";"None";"2.72";"2.72";"2";"MOL";"0";"26";"6";"1";"0";"392.0864";"-0.42";"NEUTRAL";"C18H20N2O4S2";"CC(C)S(=O)(=O)N[C@H]1COC[C@H]1Oc1ccc(-c2ccc(C#N)s2)cc1";"TTYKUKSFWHEBLI-DLBZAZTESA-N"
"CHEMBL2107951";"MALTODEXTRIN";"DEXTRI-MALTOSE|FORTICAL|GLUCIDEX|GLUCODRY|LEPPIN|MALDEX|MALDRIN|MALTODEXTRIN|POLYCAL|STAR-DRI";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108210";"LAVENDER OIL";"FEMA NO. 2622|LAVANDULA ANGUSTIFOLIA OIL|LAVANDULAE AETHEROLEUM|LAVENDER ESSENTIAL OIL|LAVENDER OIL";"Small molecule";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108573";"ANTHRAX VACCINE ABSORBED";"ANTHRAX ANTIGEN|ANTHRAX VACCINE ABSORBED";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201467";"SYNTHETIC CONJUGATED ESTROGENS, B";"CE-10|ENJUVIA|ESTROGENS, CONJUGATED SYNTHETIC B|ESTROGENS,CONJUGATED SYNTHETIC B|Estrogens, conjugated synthetic b|SYNTHETIC CONJUGATED ESTROGENS, B";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108060";"VITESPEN";"HSPPC-96|Oncophage|VITESPEN";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545398";"PG-760564";"PG-760564";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2106060";"BEVANTOLOL HYDROCHLORIDE";"BEVANTOLOL HCL|BEVANTOLOL HYDROCHLORIDE|CALVAN|CL 775|CL-775|SOM-3355|SOM3355|Vantol";"Small molecule";"2.0";"381.90";"4";"7";"2.58";"59.95";"5";"2";"0";"10";"N";"0.65";"None";"9.31";"3.03";"1.13";"2";"MOL";"0";"25";"5";"2";"0";"345.1940";"-0.58";"BASE";"C20H28ClNO4";"COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC.Cl";"FJTKCFSPYUMXJB-UHFFFAOYSA-N"
"CHEMBL524";"METHOXAMINE";"METHOXAMINE|Methoxamine|NRL-001|NRL001|Vasoxyl";"Small molecule";"4.0";"211.26";"13";"23";"1.08";"64.71";"4";"2";"0";"4";"N";"0.78";"13.61";"9.28";"0.57";"-1.28";"1";"MOL";"0";"15";"4";"3";"0";"211.1208";"0.24";"BASE";"C11H17NO3";"COc1ccc(OC)c(C(O)C(C)N)c1";"WJAJPNHVVFWKKL-UHFFFAOYSA-N"
"CHEMBL253969";"OSI-632";"CP-547,632|CP-547632|CP-632|OSI-632|PAN 90806|PAN-90806|PAN90806";"Small molecule";"2.0";"532.41";"363";"505";"3.86";"109.58";"6";"3";"1";"10";"N";"0.40";"7.83";"9.83";"2.50";"1.93";"2";"MOL";"0";"32";"8";"4";"1";"531.0751";"-1.80";"BASE";"C20H24BrF2N5O3S";"NC(=O)c1c(OCc2c(F)cc(Br)cc2F)nsc1NC(=O)NCCCCN1CCCC1";"HXHAJRMTJXHJJZ-UHFFFAOYSA-N"
"CHEMBL841";"LOPERAMIDE";"Imodium|LOPERAMIDE|Loperamide";"Small molecule";"4.0";"477.05";"183";"1072";"5.09";"43.78";"3";"1";"1";"7";"N";"0.52";"13.96";"9.41";"4.77";"2.77";"3";"MOL";"0";"34";"4";"1";"1";"476.2231";"-0.36";"BASE";"C29H33ClN2O2";"CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1";"RDOIQAHITMMDAJ-UHFFFAOYSA-N"
"CHEMBL1200666";"CALCIPOTRIENE";"CALCIPOTRIENE|CALCIPOTRIENE HYDRATE|CALCIPOTRIENE MONOHYDRATE|CALCIPOTRIOL|CALCIPOTRIOL ANHYDROUS|CALCIPOTRIOL HYDRATE|CALCIPOTRIOL MONOHYDRATE|CALCIPTRIOL|Calcipotriene hydrate|DOVOBET|Dovonex|ENSTILAR|MC 903|MC-903|PRI-2201|SORILUX|XAMIOL";"Small molecule";"4.0";"412.61";"20";"90";"5.09";"60.69";"3";"3";"1";"5";"N";"0.55";"None";"None";"3.84";"3.84";"0";"MOL";"0";"30";"3";"3";"1";"412.2977";"2.68";"NEUTRAL";"C27H40O3";"C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@@H](O)C4CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O";"LWQQLNNNIPYSNX-UROSTWAQSA-N"
"CHEMBL2105763";"QUISINOSTAT";"JNJ 26481585|JNJ-26481585|QUISINOSTAT";"Small molecule";"2.0";"394.48";"34";"163";"2.09";"95.31";"7";"3";"0";"6";"N";"0.44";"8.69";"9.99";"0.69";"-0.39";"3";"MOL";"0";"29";"8";"3";"0";"394.2117";"-1.24";"BASE";"C21H26N6O2";"Cn1cc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21";"PAWIYAYFNXQGAP-UHFFFAOYSA-N"
"CHEMBL345524";"ANTRAFENINE";"ANTRAFENINE|Antrafenine";"Small molecule";"4.0";"588.55";"2";"5";"7.00";"57.70";"6";"1";"2";"7";"N";"0.19";"None";"7.04";"8.39";"8.22";"4";"MOL";"0";"42";"6";"1";"2";"588.1960";"-1.33";"NEUTRAL";"C30H26F6N4O2";"O=C(OCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1Nc1ccnc2cc(C(F)(F)F)ccc12";"NWGGKKGAFZIVBJ-UHFFFAOYSA-N"
"CHEMBL1439973";"CHLOROBUTANOL";"ANHYDROUS CHLOROBUTANOL|CHLORBUTOL|CHLOROBUTANOL|CHLOROBUTANOL, ANHYDROUS|CHLOROBUTANOLUM|Chloretone|NSC-44794|TRICHLORISOBUTYLALCOHOL";"Small molecule";"4.0";"177.46";"9";"17";"2.13";"20.23";"1";"1";"0";"0";"Y";"0.56";"12.59";"None";"1.75";"1.75";"0";"MOL";"0";"8";"1";"1";"0";"175.9562";"0.48";"NEUTRAL";"C4H7Cl3O";"CC(C)(O)C(Cl)(Cl)Cl";"OSASVXMJTNOKOY-UHFFFAOYSA-N"
"CHEMBL1200570";"MEGLUMINE";"D(-)-N-METHYLGLUCAMINE|MEGLUMINE|MEGLUMINUM|METHYLGLUCAMINE|N-METHYLGLUCAMINE|N-METHYLSORBITYLAMINE|NSC-52907|NSC-7391";"Small molecule";"4.0";"195.22";"6";"17";"-3.36";"113.18";"6";"6";"1";"6";"N";"0.26";"12.65";"9.11";"-3.40";"-5.11";"0";"MOL";"0";"13";"6";"6";"1";"195.1107";"1.53";"BASE";"C7H17NO5";"CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO";"MBBZMMPHUWSWHV-BDVNFPICSA-N"
"CHEMBL291962";"LEUCINE";"E641|FEMA NO. 3297|L-LEUCINE|LEUCINE|LEUCINE, L|NSC-46709";"Small molecule";"3.0";"131.17";"41";"105";"0.44";"63.32";"2";"2";"0";"3";"N";"0.58";"2.79";"9.52";"-1.59";"-1.59";"0";"MOL";"0";"9";"3";"3";"0";"131.0946";"0.98";"ZWITTERION";"C6H13NO2";"CC(C)C[C@H](N)C(=O)O";"ROHFNLRQFUQHCH-YFKPBYRVSA-N"
"CHEMBL1090089";"PAMAPIMOD";"PAMAPIMOD|Pamapimod|R-1503|R1503|RO 4402257|Ro-4402257";"Small molecule";"2.0";"406.39";"32";"96";"1.94";"109.50";"8";"3";"0";"8";"N";"0.52";"None";"2.56";"0.93";"0.93";"3";"MOL";"0";"29";"8";"3";"0";"406.1453";"-0.80";"NEUTRAL";"C19H20F2N4O4";"Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC(CCO)CCO)nc21";"JYYLVUFNAHSSFE-UHFFFAOYSA-N"
"CHEMBL1330729";"CLENBUTEROL HYDROCHLORIDE";"CLENBUTEROL HCL|CLENBUTEROL HYDROCHLORIDE|NAB 365 CL|NAB-365|NAB-365CL|VENTIPULMIN";"Small molecule";"4.0";"313.66";"17";"27";"3.00";"58.28";"3";"3";"0";"3";"Y";"0.74";"None";"9.63";"2.33";"0.14";"1";"MOL";"0";"17";"3";"4";"0";"276.0796";"-0.32";"BASE";"C12H19Cl3N2O";"CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1.Cl";"OPXKTCUYRHXSBK-UHFFFAOYSA-N"
"CHEMBL1259";"METOCURINE";"DIMETHYL TUBOCURARINE|DIMETHYLTUBOCURARINIUM|Dimethyltubocurarine|METOCURINE CATION|METOCURINE ION|Metocurine";"Small molecule";"4.0";"652.83";"6";"8";"7.45";"55.38";"6";"0";"2";"4";"N";"0.21";"12.99";"None";"-1.85";"-1.85";"4";"MOL";"0";"48";"8";"0";"2";"652.3501";"1.81";"NEUTRAL";"C40H48N2O6+2";"COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+](C)(C)[C@H]3Cc1ccc(cc1)Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N+](C)(C)CC3";"JFXBEKISTKFVAB-AJQTZOPKSA-N"
"CHEMBL1615371";"LEVOMEFOLATE CALCIUM";"Bodyfolin|CALCIUM L-METHYLFOLATE|CALCIUM LEVOMEFOLATE|EXTRAFOLATE-S|L-5-MTHF-CA|L-METHYLFOLATE-CALCIUM|LEVOMEFOLATE CALCIUM|LEVOMEFOLINATE CALCIUM|LMC-A|LMCA|Metafolin|NDI 638|Nutrifolin";"Small molecule";"4.0";"497.53";"3";"6";"-0.26";"202.77";"9";"7";"1";"9";"N";"0.26";"2.56";"5.30";"-2.98";"-7.66";"2";"MOL";"0";"33";"13";"8";"2";"459.1866";"0.27";"ACID";"C20H23CaN7O6";"CN1c2c([nH]c(N)nc2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1.[Ca+2]";"VWBBRFHSPXRJQD-QNTKWALQSA-L"
"CHEMBL2104745";"PAGOCLONE";"IP 456|IP-456|PAGOCLONE|RP 62955|RP-62955";"Small molecule";"2.0";"407.90";"1";"1";"5.38";"63.16";"4";"0";"1";"6";"N";"0.51";"12.33";"None";"5.35";"5.35";"3";"MOL";"0";"29";"5";"0";"1";"407.1401";"-0.41";"NEUTRAL";"C23H22ClN3O2";"CC(C)CCC(=O)CC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1";"HIUPRQPBWVEQJJ-UHFFFAOYSA-N"
"CHEMBL2104970";"INCYCLINIDE";"COL-3|INCYCLINIDE|Metastat|NSC-683551";"Small molecule";"2.0";"371.35";"2";"6";"0.58";"158.15";"7";"5";"0";"1";"N";"0.45";"5.55";"None";"0.42";"-1.55";"1";"MOL";"0";"27";"8";"6";"1";"371.1005";"1.50";"ACID";"C19H17NO7";"NC(=O)C1=C(O)C[C@@H]2C[C@@H]3Cc4cccc(O)c4C(=O)C3=C(O)[C@]2(O)C1=O";"ZXFCRFYULUUSDW-OWXODZSWSA-N"
"CHEMBL19612";"SPERMIDINE";"SPERMIDINE";"Small molecule";"3.0";"145.25";"78";"199";"-0.34";"64.07";"3";"3";"0";"7";"N";"0.43";"None";"10.68";"-1.15";"-7.40";"0";"MOL";"0";"10";"3";"5";"0";"145.1579";"0.22";"BASE";"C7H19N3";"NCCCCNCCCN";"ATHGHQPFGPMSJY-UHFFFAOYSA-N"
"CHEMBL1200582";"AMINOLEVULINIC ACID HYDROCHLORIDE";".DELTA.-AMINOLEVULINIC ACID HYDROCHLORIDE|5 ALA HCL (TRIVIAL NAME)|ALABEL|ALAGLIO|AMELUZ|AMINOLEVULINIC ACID HCL|AMINOLEVULINIC ACID HYDROCHLORIDE|GLEOLAN|GLIOLAN|Levulan|NPC-07|NSC-18509";"Small molecule";"4.0";"167.59";"8";"11";"-0.62";"80.39";"3";"2";"0";"4";"N";"0.53";"4.05";"7.84";"-3.25";"-3.37";"0";"MOL";"0";"9";"4";"3";"0";"131.0582";"0.68";"ACID";"C5H10ClNO3";"Cl.NCC(=O)CCC(=O)O";"ZLHFONARZHCSET-UHFFFAOYSA-N"
"CHEMBL435224";"LAPAQUISTAT ACETATE";"LAPAQUISTAT ACETATE|TAK 475|TAK-475";"Small molecule";"3.0";"645.15";"8";"23";"4.87";"131.91";"8";"1";"1";"11";"N";"0.34";"4.28";"None";"3.34";"0.36";"2";"MOL";"0";"45";"11";"1";"2";"644.2501";"-0.25";"ACID";"C33H41ClN2O9";"COc1cccc([C@H]2O[C@H](CC(=O)N3CCC(CC(=O)O)CC3)C(=O)N(CC(C)(C)COC(C)=O)c3ccc(Cl)cc32)c1OC";"CMLUGNQVANVZHY-POURPWNDSA-N"
"CHEMBL1255891";"NARLAPREVIR";"NARLAPREVIR|SCH 900518|SCH-900518";"Small molecule";"3.0";"707.98";"6";"41";"3.62";"170.85";"7";"4";"1";"13";"N";"0.21";"12.32";"None";"3.50";"3.50";"0";"MOL";"0";"49";"12";"4";"2";"707.4292";"0.08";"NEUTRAL";"C36H61N5O7S";"CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1";"RICZEKWVNZFTNZ-LFGITCQGSA-N"
"CHEMBL173929";"LUTEIN";"ALL-TRANS-LUTEIN|ALL-TRANS-XANTHOPHYLL|BO-XAN|E 161|E 161B|E-161B|E-161B(I)|E161b|FLORAGLO|FLORAGLO LUTEIN|INS NO.161B(I)|INS-161B(I)|LEUTEIN|LUTEIN|LUTEIN A|LUTEIN FROM TAGETES ERECTA|NSC-59193|ORO GLO 7|OS 24|TRANS-LUTEIN|VEGETABLE LUTEIN|VEGETABLE LUTEOL|XANTHOPHYLL|XANTOFYL";"Small molecule";"3.0";"568.89";"11";"21";"10.40";"40.46";"2";"2";"2";"10";"N";"0.20";"None";"None";"8.55";"8.55";"0";"MOL";"0";"42";"2";"2";"2";"568.4280";"2.11";"NEUTRAL";"C40H56O2";"CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C";"KBPHJBAIARWVSC-RGZFRNHPSA-N"
"CHEMBL3039531";"DANIRIXIN";"DANIRIXIN|GSK-1325756B|GSK1325756|GSK1325756B|danirixin";"Small molecule";"2.0";"441.91";"31";"110";"3.66";"107.53";"5";"4";"0";"4";"N";"0.54";"5.34";"8.22";"3.01";"2.98";"2";"MOL";"0";"29";"7";"4";"0";"441.0925";"-1.41";"ACID";"C19H21ClFN3O4S";"Cc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCCNC2)c1O";"NGYNBSHYFOFVLS-LBPRGKRZSA-N"
"CHEMBL3545164";"AZD2066";"AZD 2066|AZD-2066|AZD2066";"Small molecule";"2.0";"381.82";"1";"1";"4.33";"78.86";"7";"0";"0";"5";"N";"0.51";"None";"3.89";"3.36";"3.36";"4";"MOL";"0";"27";"7";"0";"0";"381.0993";"-1.55";"NEUTRAL";"C19H16ClN5O2";"C[C@@H](Oc1nnc(-c2ccncc2)n1C)c1cc(-c2cccc(Cl)c2)on1";"SXWHYTICXCLKDG-GFCCVEGCSA-N"
"CHEMBL4297312";"ORM-12741";"DB-105|ORM-10921|ORM-12741";"Small molecule";"2.0";"285.39";"";"";"3.78";"25.61";"3";"0";"0";"2";"N";"0.84";"None";"7.41";"3.05";"2.74";"2";"MOL";"0";"21";"3";"0";"0";"285.1729";"0.91";"NEUTRAL";"C18H23NO2";"COC[C@@]1(C)CCCN2CCc3c(oc4ccccc34)[C@@H]21";"OCUKPFWNSAAHRP-QZTJIDSGSA-N"
"CHEMBL3967849";"TINLAREBANT";"BPN-14967|LBS-008|TINLAREBANT";"Small molecule";"3.0";"456.42";"1";"9";"3.63";"69.30";"3";"1";"0";"2";"N";"0.70";"10.90";"0.38";"2.52";"2.52";"2";"MOL";"0";"32";"6";"1";"0";"456.1585";"-1.34";"NEUTRAL";"C21H21F5N4O2";"CC(=O)N1CCc2c(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)n[nH]c2C1";"HAGSLCBZFRRBLS-UHFFFAOYSA-N"
"CHEMBL2110588";"ELIGLUSTAT";"CERDELGA|ELIGLUSTAT|GENZ 99067|GENZ-99067";"Small molecule";"4.0";"404.55";"4";"15";"3.43";"71.03";"5";"2";"0";"11";"N";"0.55";"13.51";"8.17";"3.21";"2.37";"1";"MOL";"0";"29";"6";"2";"0";"404.2675";"-0.22";"NEUTRAL";"C23H36N2O4";"CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2";"FJZZPCZKBUKGGU-AUSIDOKSSA-N"
"CHEMBL3545252";"DOCETAXEL";"BIND 014|CKD-810|DOCEFREZ|DOCETAXEL|DOCETAXEL (AS TRIHYDRATE)|DOCETAXEL ANHYDROUS|DOCETAXEL HYDRATE|DOCETAXEL TRIHYDRATE|NSC-628503|RP 56976|RP-56976|TAXCEUS|Taxotere|XRP6976";"Small molecule";"4.0";"861.94";"744";"1474";"3.26";"224.45";"14";"5";"2";"8";"N";"0.15";"11.90";"None";"2.92";"2.92";"2";"MOL";"0";"58";"15";"5";"2";"807.3466";"1.89";"NEUTRAL";"C43H59NO17";"CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.O.O.O";"XCDIRYDKECHIPE-QHEQPUDQSA-N"
"CHEMBL4290141";"BRANAPLAM";"BRANAPLAM|LMI-070|LMI070|NVP-LMI070-NX|NVS-SM1";"Small molecule";"2.0";"393.49";"9";"23";"3.93";"95.95";"6";"3";"0";"4";"N";"0.62";"8.12";"10.19";"1.80";"1.09";"3";"MOL";"0";"29";"7";"3";"0";"393.2165";"-0.77";"BASE";"C22H27N5O2";"CC1(C)CC(Oc2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC(C)(C)N1";"STWTUEAWRAIWJG-UHFFFAOYSA-N"
"CHEMBL3301621";"CENTANAFADINE";"CENTANAFADINE|DOV 216,419|DOV 216,419 free base|DOV-216419|EB-1020|EB-1020 free base";"Small molecule";"3.0";"209.29";"";"";"2.70";"12.03";"1";"1";"0";"1";"Y";"0.76";"None";"10.54";"2.54";"-0.35";"2";"MOL";"0";"16";"1";"1";"0";"209.1204";"0.78";"BASE";"C15H15N";"c1ccc2cc([C@]34CNC[C@H]3C4)ccc2c1";"HKHCSWPSUSWGLI-CABCVRRESA-N"
"CHEMBL2146883";"COBIMETINIB";"COBIMETINIB|Cobimetinib|Cotellic|GDC 0623|GDC 0973|GDC-0623|GDC-0973|RG 7420|RG-7420|RG-7421|RG7420|XL 518|XL-518|XL518";"Small molecule";"4.0";"531.32";"312";"431";"3.78";"64.60";"4";"3";"1";"4";"N";"0.53";"13.37";"9.76";"5.04";"2.73";"2";"MOL";"0";"30";"5";"3";"1";"531.0631";"-0.86";"BASE";"C21H21F3IN3O2";"O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1";"BSMCAPRUBJMWDF-KRWDZBQOSA-N"
"CHEMBL4076467";"ABT-072";"ABT 072|ABT-072|ABT072";"Small molecule";"2.0";"469.56";"10";"61";"3.37";"110.26";"6";"2";"0";"6";"N";"0.54";"9.15";"None";"3.13";"3.12";"3";"MOL";"0";"33";"8";"2";"0";"469.1671";"-0.64";"NEUTRAL";"C24H27N3O5S";"COc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C";"XMZSTQYSBYEENY-RMKNXTFCSA-N"
"CHEMBL3039520";"LASMIDITAN";"COL-144|LASMIDITAN|LY573144|Lasmiditan";"Small molecule";"4.0";"377.37";"38";"1003";"3.28";"62.30";"4";"1";"0";"4";"N";"0.83";"12.23";"7.99";"3.30";"2.61";"2";"MOL";"0";"27";"5";"1";"0";"377.1351";"-1.44";"NEUTRAL";"C19H18F3N3O2";"CN1CCC(C(=O)c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2)CC1";"XEDHVZKDSYZQBF-UHFFFAOYSA-N"
"CHEMBL3137306";"ORILOTIMOD";"APO-805|Apo805|ORILOTIMOD|THYMODEPRESSIN|TIMODEPRESSIN";"Small molecule";"2.0";"333.34";"";"";"0.47";"145.51";"4";"5";"0";"8";"N";"0.47";"1.98";"9.31";"-2.04";"-5.12";"2";"MOL";"0";"24";"8";"6";"1";"333.1325";"0.28";"ZWITTERION";"C16H19N3O5";"N[C@H](CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O";"CATMPQFFVNKDEY-DGCLKSJQSA-N"
"CHEMBL263886";"MODITHROMYCIN";"EDP-013420|EDP-420|EP-13420|MODITHROMYCIN";"Small molecule";"2.0";"841.02";"12";"245";"3.70";"205.72";"16";"2";"2";"8";"N";"0.22";"8.93";"8.27";"3.85";"3.24";"2";"MOL";"0";"60";"17";"2";"2";"840.4633";"0.29";"NEUTRAL";"C43H64N6O11";"CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)C[C@@H](C)/C(=N\C(C)=O)[C@H](C)[C@@H](OC/C(=N\OCc3ccc(-n4cccn4)nc3)CO2)[C@]1(C)O";"WLGSYOKBEDVHQB-XSKCQLPHSA-N"
"CHEMBL1910936";"MK3207";"MK 3207|MK-3207|MK3207";"Small molecule";"2.0";"557.60";"19";"49";"3.77";"103.43";"5";"3";"1";"4";"N";"0.45";"11.74";"6.68";"4.08";"4.00";"3";"MOL";"0";"41";"8";"3";"1";"557.2238";"-0.67";"NEUTRAL";"C31H29F2N5O3";"O=C(CN1C(=O)C2(CCCC2)NC[C@H]1c1cc(F)cc(F)c1)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21";"AZAANWYREOQRFB-SETSBSEESA-N"
"CHEMBL1096146";"PONESIMOD";"ACT-128800|PONESIMOD|PONVORY|Ponesimod";"Small molecule";"4.0";"460.98";"9";"23";"4.27";"82.36";"6";"2";"0";"8";"N";"0.57";"13.62";"0.91";"4.49";"4.49";"2";"MOL";"0";"31";"6";"2";"0";"460.1224";"-1.12";"NEUTRAL";"C23H25ClN2O4S";"CCC/N=C1\S/C(=C\c2ccc(OC[C@H](O)CO)c(Cl)c2)C(=O)N1c1ccccc1C";"LPAUOXUZGSBGDU-STDDISTJSA-N"
"CHEMBL412272";"TAURODEOXYCHOLIC ACID";"DEOXYCHOLYLTAURINE|Deoxy Cholate|HY-209|HY209|J339.140J|TAURODEOXYCHOLIC ACID|TAURODESOXYCHOLIC ACID|TUDCABIL";"Small molecule";"2.0";"499.71";"22";"53";"3.40";"123.93";"5";"4";"0";"7";"N";"0.40";"-0.75";"None";"1.14";"-0.15";"0";"MOL";"0";"34";"7";"4";"0";"499.2968";"1.99";"ACID";"C26H45NO6S";"C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C";"AWDRATDZQPNJFN-VAYUFCLWSA-N"
"CHEMBL3544916";"GUADECITABINE";"GUADECITABINE|SGI-110|SGI-110 FREE ACID";"Small molecule";"3.0";"557.42";"";"";"-2.63";"278.07";"17";"6";"3";"8";"N";"0.15";"1.86";"0.44";"-3.39";"-5.57";"3";"MOL";"0";"38";"19";"8";"3";"557.1384";"0.85";"ACID";"C18H24N9O10P";"Nc1ncn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3O)[C@@H](CO)O2)c(=O)n1";"GUWXKKAWLCENJA-WGWHJZDNSA-N"
"CHEMBL3121539";"RADALBUVIR";"GS-9669|RADALBUVIR";"Small molecule";"2.0";"543.73";"4";"13";"5.40";"96.30";"6";"2";"2";"7";"N";"0.35";"3.57";"None";"4.98";"1.63";"1";"MOL";"0";"38";"7";"2";"2";"543.2655";"0.58";"ACID";"C30H41NO6S";"CC1=CC[C@H](C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)[C@H]2CC[C@](O)(CO[C@H]3CCOC3)CC2)CC1";"MUICUPWICXUNRS-GDCCIXDYSA-N"
"CHEMBL2364614";"LIAFENSINE";"BMS-820836|LIAFENSINE";"Small molecule";"2.0";"366.47";"5";"12";"4.46";"55.04";"4";"1";"0";"2";"N";"0.57";"None";"8.91";"4.04";"2.52";"4";"MOL";"0";"28";"4";"2";"0";"366.1844";"-0.20";"BASE";"C24H22N4";"CN1Cc2cc(-c3ccc(N)nn3)ccc2[C@H](c2ccc3ccccc3c2)C1";"VCIBGDSRPUOBOG-QFIPXVFZSA-N"
"CHEMBL2103844";"PIXANTRONE DIMALEATE";"BBR 2778|BBR 2778 DIMALEATE|BBR-2778 DIMALEATE|NSC-752341|PIXANTRONE DIMALEATE|PIXANTRONE DIMALEATE SALT|PIXANTRONE MALEATE|PIXUVRI";"Small molecule";"3.0";"557.52";"";"";"0.60";"123.13";"7";"4";"0";"6";"N";"0.52";"None";"9.52";"0.35";"-3.24";"2";"MOL";"0";"24";"7";"6";"1";"325.1539";"-0.16";"BASE";"C25H27N5O10";"NCCNc1ccc(NCCN)c2c1C(=O)c1ccncc1C2=O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O";"SVAGFBGXEWPNJC-SPIKMXEPSA-N"
"CHEMBL41194";"PRATOSARTAN";"DA-727|DA727|KT-3671|KT3-671|Pratosartan";"Small molecule";"2.0";"426.52";"4";"7";"4.64";"89.35";"6";"1";"0";"6";"N";"0.45";"4.68";"4.53";"3.67";"2.94";"4";"MOL";"0";"32";"7";"1";"0";"426.2168";"-1.17";"ACID";"C25H26N6O";"CCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nnn[nH]3)cc1)C(=O)CCCC2";"KCTFTBCZZUBAKN-UHFFFAOYSA-N"
"CHEMBL4297648";"SELETALISIB";"SELETALISIB|UCB-5857|UCB5857";"Small molecule";"2.0";"482.85";"4";"5";"5.24";"90.53";"6";"1";"1";"4";"N";"0.28";"10.71";"5.09";"3.72";"3.71";"5";"MOL";"0";"34";"7";"1";"1";"482.0870";"-1.13";"NEUTRAL";"C23H14ClF3N6O";"[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3cccnc23)C(F)(F)F)c1";"LNLJHGXOFYUARS-OAQYLSRUSA-N"
"CHEMBL3989562";"TERAZOSIN HYDROCHLORIDE";"ABBOTT-45975|ABBOTT-45975 ANHYDROUS|BENPH|HEITRIN|HYTRACIN|HYTRIN BPH|Hytrin|ITRIN|NSC-759168|TERAZOSIN (AS HYDROCHLORIDE)|TERAZOSIN HCL|TERAZOSIN HCL 2H20|TERAZOSIN HYDROCHLORIDE|TERAZOSIN HYDROCHLORIDE ANHYDROUS|TERAZOSIN HYDROCHLORIDE DIHYDRATE|TERAZOSIN HYDROCHLORIDE HYDRATE|URODIE";"Small molecule";"4.0";"459.93";"28";"70";"1.06";"103.04";"8";"1";"0";"4";"N";"0.83";"None";"7.24";"1.18";"0.95";"2";"MOL";"0";"28";"9";"2";"0";"387.1907";"-0.89";"NEUTRAL";"C19H30ClN5O6";"COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC.Cl.O.O";"NZMOFYDMGFQZLS-UHFFFAOYSA-N"
"CHEMBL4081711";"ZIMLOVISERTIB";"PF 06650833|PF-06650833|ZIMLOVISERTIB";"Small molecule";"2.0";"361.37";"136";"218";"1.58";"103.54";"5";"2";"0";"6";"N";"0.81";"10.59";"2.52";"1.05";"1.05";"2";"MOL";"0";"26";"7";"3";"0";"361.1438";"-0.02";"NEUTRAL";"C18H20FN3O4";"CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12";"JKDGKIBAOAFRPJ-ZBINZKHDSA-N"
"CHEMBL708";"ZIPRASIDONE";"CP-88059|Geodon|ZIPRADON|ZIPRASIDONE|Ziprasidone";"Small molecule";"4.0";"412.95";"65";"265";"3.81";"48.47";"5";"1";"0";"4";"N";"0.71";"12.21";"7.09";"4.30";"4.13";"3";"MOL";"0";"28";"5";"1";"0";"412.1125";"-1.57";"NEUTRAL";"C21H21ClN4OS";"O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1";"MVWVFYHBGMAFLY-UHFFFAOYSA-N"
"CHEMBL1256978";"GSK-364735";"GSK-364735|GSK364735|S-364735";"Small molecule";"2.0";"371.37";"10";"172";"1.09";"104.45";"6";"3";"0";"5";"N";"0.62";"4.83";"2.24";"0.42";"-1.97";"3";"MOL";"0";"27";"7";"3";"0";"371.1281";"-0.67";"ACID";"C19H18FN3O4";"Cn1c(=O)c(C(=O)NCCO)c(O)c2ncc(Cc3ccc(F)cc3)cc21";"QWLNINWUBHHOLU-UHFFFAOYSA-N"
"CHEMBL839";"CARTEOLOL";"CARTEOLOL|Carteolol|Cartrol|Ocupress";"Small molecule";"4.0";"292.38";"27";"69";"1.70";"70.59";"4";"3";"0";"5";"N";"0.77";"13.41";"9.76";"1.42";"-0.89";"1";"MOL";"0";"21";"5";"3";"0";"292.1787";"-0.34";"BASE";"C16H24N2O3";"CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2";"LWAFSWPYPHEXKX-UHFFFAOYSA-N"
"CHEMBL1200357";"MOXALACTAM DISODIUM";"DISODIUM LATAMOXEF|LATAMOXEF DISODIUM|LATAMOXEF SODIUM|LATAMOXEFUM DINATRICUM|LY-127935|LY127935|MOXALACTAM DISODIUM|MOXALACTAM DISODIUM SALT|Moxam|NSC-757107|SHIOMARIN|Shiomarin";"Small molecule";"4.0";"564.44";"18";"51";"-1.13";"206.30";"12";"4";"2";"9";"N";"0.13";"2.81";"None";"0.17";"-6.72";"2";"MOL";"0";"36";"15";"4";"2";"520.1012";"-0.37";"ACID";"C20H18N6Na2O9S";"CO[C@@]1(NC(=O)C(C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21.[Na+].[Na+]";"GRIXGZQULWMCLU-HUTAOCTPSA-L"
"CHEMBL55214";"NERIDRONIC ACID";"AHHEXBP|NERIDRONATE|NERIDRONIC ACID";"Small molecule";"3.0";"277.15";"22";"50";"-0.49";"161.31";"4";"6";"1";"7";"N";"0.27";"0.69";"10.21";"-3.35";"-5.71";"0";"MOL";"0";"16";"8";"7";"1";"277.0480";"0.80";"ZWITTERION";"C6H17NO7P2";"NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O";"PUUSSSIBPPTKTP-UHFFFAOYSA-N"
"CHEMBL254468";"FLUCICLOVINE F18";"(18F)FACBC|(18F)GE-148|Axumin|FACBC|FACBC F-18|FLUCICLOVINE (18F)|FLUCICLOVINE F 18|FLUCICLOVINE F-18|FLUCICLOVINE F18|GE-148|GE-148 (18F)|GE-148 F-18|NMK-36|NMK36";"Small molecule";"4.0";"132.12";"3";"9";"-0.10";"63.32";"2";"2";"0";"1";"N";"0.52";"2.07";"9.42";"-2.91";"-2.92";"0";"MOL";"0";"9";"3";"3";"0";"133.0539";"0.62";"ZWITTERION";"C5H8FNO2";"N[C@]1(C(=O)O)C[C@@H]([18F])C1";"NTEDWGYJNHZKQW-DGMDOPGDSA-N"
"CHEMBL4594348";"ELSUBRUTINIB";"ABBV-105|ABBV105|ELSUBRUTINIB";"Small molecule";"2.0";"297.36";"1";"1";"2.16";"79.19";"2";"2";"0";"3";"N";"0.85";"None";"None";"1.47";"1.47";"2";"MOL";"0";"22";"5";"3";"0";"297.1477";"-0.24";"NEUTRAL";"C17H19N3O2";"C=CC(=O)N1CCC[C@@H](c2ccc(C(N)=O)c3[nH]ccc23)C1";"UNHZLHSLZZWMNP-LLVKDONJSA-N"
"CHEMBL328190";"LASOFOXIFENE";"LASOFOXIFENE";"Small molecule";"4.0";"413.56";"12";"44";"5.73";"32.70";"3";"1";"1";"6";"N";"0.56";"10.21";"8.98";"5.97";"4.62";"3";"MOL";"0";"31";"3";"1";"1";"413.2355";"-0.02";"BASE";"C28H31NO2";"Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1";"GXESHMAMLJKROZ-IAPPQJPRSA-N"
"CHEMBL2058833";"GANAPLACIDE";"GANAPLACIDE|GNF 156|GNF-156|KAF 156|KAF-156|KAF156";"Small molecule";"2.0";"411.46";"24";"119";"3.61";"76.18";"5";"2";"0";"4";"N";"0.69";"None";"8.13";"3.07";"2.26";"3";"MOL";"0";"30";"6";"3";"0";"411.1871";"-1.00";"NEUTRAL";"C22H23F2N5O";"CC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(F)cc3)n2CCN1C(=O)CN";"BUPRVECGWBHCQV-UHFFFAOYSA-N"
"CHEMBL2103823";"TASISULAM SODIUM";"LY-573636 SODIUM|LY-573636.NA|LY-573636NA|TASISULAM SODIUM";"Small molecule";"3.0";"437.10";"";"";"3.94";"63.24";"4";"1";"0";"3";"N";"0.83";"5.24";"None";"4.51";"3.59";"2";"MOL";"0";"20";"4";"1";"0";"412.8350";"-2.23";"ACID";"C11H5BrCl2NNaO3S2";"O=C([N-]S(=O)(=O)c1ccc(Br)s1)c1ccc(Cl)cc1Cl.[Na+]";"JCOHXVDKRMWUQP-UHFFFAOYSA-M"
"CHEMBL777";"CLAVULANIC ACID";"BRL 14151|BRL-14151|CLAVULANATE|CLAVULANIC ACID|Clavulanate|Clavulanic Acid|RX-10100|SERDAXIN";"Small molecule";"4.0";"199.16";"78";"356";"-1.10";"87.07";"4";"2";"0";"2";"N";"0.55";"3.32";"None";"-1.52";"-4.94";"0";"MOL";"0";"14";"6";"2";"0";"199.0481";"2.19";"ACID";"C8H9NO5";"O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21";"HZZVJAQRINQKSD-PBFISZAISA-N"
"CHEMBL4298162";"NERINDOCIANINE";"830-15455|IRDye 800BK|NERINDOCIANINE";"Small molecule";"2.0";"1025.23";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1024.1920";"None";"None";"C44H52N2O16S5";"CC1(C)C(/C=C/C2=C(Oc3ccc(S(=O)(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)O)cc21";"FRMYEKPWHJAHIO-UHFFFAOYSA-N"
"CHEMBL1779046";"TARAFENACIN";"SVT-40776|TARAFENACIN|Tarafenacin";"Small molecule";"2.0";"408.39";"7";"9";"4.48";"32.78";"3";"0";"0";"4";"N";"0.55";"None";"8.88";"4.37";"2.88";"2";"MOL";"0";"29";"4";"0";"0";"408.1461";"-1.06";"BASE";"C21H20F4N2O2";"O=C(O[C@H]1CN2CCC1CC2)N(Cc1cc(F)c(F)c(F)c1)c1cccc(F)c1";"UXZDMXYRRQJIBJ-IBGZPJMESA-N"
"CHEMBL2107360";"PALIPERIDONE PALMITATE";"INVEGA HAFYERA|INVEGA SUSTENNA|INVEGA TRINZA|JNS-010|JNS010|PALIPERIDONE PALMITATE|PALPERIDONE PALMITATE|R-092670|R092670|RO-92670|RO92670";"Small molecule";"4.0";"664.91";"";"";"9.11";"90.46";"8";"0";"2";"19";"N";"0.09";"None";"8.76";"8.68";"7.30";"3";"MOL";"0";"48";"8";"0";"2";"664.4364";"-0.53";"BASE";"C39H57FN4O4";"CCCCCCCCCCCCCCCC(=O)OC1CCCn2c1nc(C)c(CCN1CCC(c3noc4cc(F)ccc34)CC1)c2=O";"VOMKSBFLAZZBOW-UHFFFAOYSA-N"
"CHEMBL1139";"EPOPROSTENOL";"ACT-385781A|EPOPROSTENOL|Epoprostenol|Flolan|PG-I2|PGI2|PGX|PROSTACYCLIN|PROSTAGLANDIN I2|PROSTAGLANDIN X|U-53,217|U-53217";"Small molecule";"4.0";"352.47";"10";"53";"3.41";"86.99";"4";"3";"0";"10";"N";"0.41";"4.43";"None";"2.42";"-0.45";"0";"MOL";"0";"25";"5";"3";"0";"352.2250";"1.91";"ACID";"C20H32O5";"CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)O[C@H]2C[C@H]1O";"KAQKFAOMNZTLHT-OZUDYXHBSA-N"
"CHEMBL2106613";"ANECORTAVE ACETATE";"AL 3789|AL 4940|AL-3789|AL-4940|ANECORTAVE|ANECORTAVE (USAN)|ANECORTAVE ACETATE|NSC-15475|NSC-24345";"Small molecule";"3.0";"386.49";"3";"3";"3.30";"80.67";"5";"1";"0";"3";"N";"0.59";"12.61";"None";"2.62";"2.62";"0";"MOL";"0";"28";"5";"1";"0";"386.2093";"2.21";"NEUTRAL";"C23H30O5";"CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C";"YUWPMEXLKGOSBF-GACAOOTBSA-N"
"CHEMBL4483575";"REMIBRUTINIB";"LOU064-NXA|NVP-LOU064-NXA|REMIBRUTINIB|Remibrutinib";"Small molecule";"3.0";"507.54";"98";"288";"4.47";"110.44";"6";"2";"1";"9";"N";"0.41";"None";"4.68";"4.36";"4.36";"3";"MOL";"0";"37";"8";"3";"1";"507.2082";"-1.10";"NEUTRAL";"C27H27F2N5O3";"C=CC(=O)N(C)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C";"CUABMPOJOBCXJI-UHFFFAOYSA-N"
"CHEMBL2219414";"ERAVACYCLINE DIHYDROCHLORIDE";"ERAVACYCLINE DIHYDROCHLORIDE|TP-434-046|TP434046|XERAVA";"Small molecule";"4.0";"631.49";"1";"1";"0.29";"193.73";"10";"6";"2";"5";"N";"0.22";"2.62";"8.53";"-3.27";"-3.51";"1";"MOL";"0";"40";"12";"7";"3";"558.2126";"0.33";"ZWITTERION";"C27H33Cl2FN4O8";"CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)CN5CCCC5)cc(F)c4C[C@H]3C[C@@H]12.Cl.Cl";"JYCNMRVZELJVAW-RZVFYPHASA-N"
"CHEMBL2159122";"ELUXADOLINE";"ELUXADOLINE|JNJ-27018966|TRUBERZI|VIBERZI";"Small molecule";"4.0";"569.66";"8";"12";"4.16";"164.63";"6";"4";"1";"11";"N";"0.21";"3.67";"7.99";"1.34";"1.30";"4";"MOL";"0";"42";"10";"6";"2";"569.2638";"-0.69";"ACID";"C32H35N5O5";"COc1ccc(CN(C(=O)[C@@H](N)Cc2c(C)cc(C(N)=O)cc2C)[C@@H](C)c2ncc(-c3ccccc3)[nH]2)cc1C(=O)O";"QFNHIDANIVGXPE-FNZWTVRRSA-N"
"CHEMBL3989564";"TOBRAMYCIN SULFATE";"GERNEBCIN|NEBICINA|Nebcin|OBRACIN|TOBRA|TOBRADISTIN|TOBRAMYCIN SULFATE|TOBRAMYCIN SULFATE (2:5)|TOBRAMYCIN SULFATE (PHARMACY BULK)|TOBRAMYCIN SULPHATE";"Small molecule";"4.0";"1425.44";"";"";"-6.30";"268.17";"14";"10";"2";"6";"N";"0.17";"12.53";"9.54";"-6.48";"-13.16";"0";"MOL";"0";"32";"14";"15";"2";"467.2591";"1.43";"BASE";"C36H84N10O38S5";"NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O.NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O";"NZKFUBQRAWPZJP-BXKLGIMVSA-N"
"CHEMBL831";"LOXAPINE";"ADASUVE|CL 62,362|CL-62362|LOXAPINE|Loxapac|Loxitane|Loxitane Intramuscular [as hydrochloride]|Loxitane-C Oral Suspension [as hydrochloride]|SUM 3170|SUM-3170";"Small molecule";"4.0";"327.81";"37";"130";"3.77";"28.07";"4";"0";"0";"0";"N";"0.74";"None";"7.18";"3.46";"3.26";"2";"MOL";"0";"23";"4";"0";"0";"327.1138";"-0.75";"NEUTRAL";"C18H18ClN3O";"CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1";"XJGVXQDUIWGIRW-UHFFFAOYSA-N"
"CHEMBL3545335";"AG-13958";"AG 13958|AG-13958";"Small molecule";"2.0";"467.51";"5";"9";"5.31";"100.52";"6";"3";"1";"6";"N";"0.31";"None";"4.59";"4.04";"4.04";"5";"MOL";"0";"35";"8";"3";"1";"467.1870";"-2.04";"NEUTRAL";"C26H22FN7O";"Cc1cc(C(=O)Nc2cc(Nc3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)ccc2F)n(C)n1";"JXSVVZKPEDIRTN-DHZHZOJOSA-N"
"CHEMBL455461";"RADEZOLID";"RADEZOLID|RX-013|RX-01_667|RX-103|RX-1741|RX-O1_667";"Small molecule";"2.0";"438.46";"27";"279";"2.36";"112.24";"6";"3";"0";"8";"N";"0.50";"8.56";"7.46";"1.29";"1.14";"3";"MOL";"0";"32";"9";"3";"0";"438.1816";"-1.36";"NEUTRAL";"C22H23FN6O3";"CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCc4cnn[nH]4)cc3)c(F)c2)C(=O)O1";"BTTNOGHPGJANSW-IBGZPJMESA-N"
"CHEMBL197672";"EMRICASAN";"EMRICASAN|IDN 6556|IDN-6556|PF 03491390|PF-03491390|VAY-785|VAY785";"Small molecule";"2.0";"569.51";"23";"38";"2.59";"150.90";"6";"4";"1";"10";"N";"0.20";"3.51";"None";"3.42";"0.05";"2";"MOL";"0";"40";"10";"4";"1";"569.1785";"-0.90";"ACID";"C26H27F4N3O7";"C[C@H](NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F";"SCVHJVCATBPIHN-SJCJKPOMSA-N"
"CHEMBL2027925";"CAPESEROD";"Capeserod|SL65.0155|SL650155";"Small molecule";"2.0";"456.93";"";"";"3.39";"95.75";"8";"1";"0";"5";"N";"0.59";"None";"8.67";"3.21";"1.92";"3";"MOL";"0";"32";"8";"2";"0";"456.1564";"-0.96";"BASE";"C23H25ClN4O4";"Nc1c(Cl)cc(-c2nn(C3CCN(CCc4ccccc4)CC3)c(=O)o2)c2c1OCCO2";"MDBNTXARNGRHEV-UHFFFAOYSA-N"
"CHEMBL3544909";"CALCIFEDIOL";"CALCIDIOL|CALCIFEDIOL|CALCIFEDIOL HYDRATE|CTAP-101|CTAP101|Calderol|DIDROGYL|HIDROFEROL|RAYALDEE|RAYALDY|U-32,070E|U-32070E";"Small molecule";"4.0";"418.66";"3";"5";"6.73";"40.46";"2";"2";"1";"6";"N";"0.52";"None";"None";"5.65";"5.65";"0";"MOL";"0";"29";"2";"2";"1";"400.3341";"2.63";"NEUTRAL";"C27H46O3";"C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12.O";"WRLFSJXJGJBFJQ-WPUCQFJDSA-N"
"CHEMBL1628385";"PROCAINE BENZYLPENICILLIN";"BICILLIN|CILICAINE SYRINGE|DEPOCILLIN|E707|PROCAINE BENZYLPENICILLIN";"Small molecule";"4.0";"570.71";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"570.2512";"None";"None";"C29H38N4O6S";"CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.CCN(CC)CCOC(=O)c1ccc(N)cc1";"WHRVRSCEWKLAHX-LQDWTQKMSA-N"
"CHEMBL3989973";"PEXIDARTINIB HYDROCHLORIDE";"FP-113|PEXIDARTINIB HYDROCHLORIDE|PLX-3397 HCL|PLX3397 HCl|Turalio";"Small molecule";"4.0";"454.28";"";"";"5.23";"66.49";"4";"2";"1";"5";"N";"0.47";"None";"6.76";"4.54";"4.45";"4";"MOL";"0";"29";"5";"2";"1";"417.0968";"-1.35";"NEUTRAL";"C20H16Cl2F3N5";"Cl.FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1";"CJLUYLRKLUYCEK-UHFFFAOYSA-N"
"CHEMBL444929";"SQUALAMINE";"SQUALAMINE";"Small molecule";"3.0";"627.98";"15";"79";"5.55";"133.91";"7";"5";"2";"16";"N";"0.11";"-1.26";"10.89";"3.24";"-0.17";"0";"MOL";"0";"43";"8";"6";"3";"627.4645";"1.92";"ZWITTERION";"C34H65N3O5S";"CC(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@@H](NCCCNCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O";"UIRKNQLZZXALBI-MSVGPLKSSA-N"
"CHEMBL1908892";"O-(2-FLUOROETHYL)-L-TYROSINE";"";"Small molecule";"2.0";"227.24";"1";"1";"0.99";"72.55";"3";"2";"0";"6";"N";"0.76";"1.93";"9.47";"-1.14";"-1.14";"1";"MOL";"0";"16";"4";"3";"0";"227.0958";"-0.02";"ZWITTERION";"C11H14FNO3";"N[C@@H](Cc1ccc(OCCF)cc1)C(=O)O";"QZZYPHBVOQMBAT-JTQLQIEISA-N"
"CHEMBL2181666";"BFPET F-18";"18F-TPP|4-(18F)-TETRAPHENYLPHOSPHONIUM|4-[18F]Fluorophenyl)Triphenylphosphonium|BFPET F-18";"Small molecule";"2.0";"356.39";"3";"7";"4.45";"0.00";"0";"0";"0";"4";"N";"0.47";"None";"None";"6.22";"6.22";"4";"MOL";"0";"26";"0";"0";"0";"357.1203";"-0.35";"None";"C24H19FP+";"[18F]c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1";"QWPLCHDPESWJRN-FNNGWQQSSA-N"
"CHEMBL3301680";"TELAVANCIN HYDROCHLORIDE";"TD-6424|TELAVANCIN HCL|TELAVANCIN HYDROCHLORIDE|TELEVANCIN HYDROCHLORIDE|VIBATIV";"Small molecule";"4.0";"1792.12";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1753.6374";"None";"None";"C80H107Cl3N11O27P";"CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@H]2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c5cc(O)c(CNCP(=O)(O)O)c(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H]1O.Cl";"GSSIWSIRBWAZHG-ACOPVEIWSA-N"
"CHEMBL1587";"POLYTHIAZIDE";"NEPHRIL|NSC-108161|P-2525|POLYTHIAZIDE|Renese";"Small molecule";"4.0";"439.89";"9";"55";"1.66";"109.57";"6";"2";"0";"4";"N";"0.74";"9.31";"None";"1.10";"1.10";"1";"MOL";"0";"25";"7";"3";"0";"438.9709";"-1.46";"NEUTRAL";"C11H13ClF3N3O4S3";"CN1C(CSCC(F)(F)F)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O";"CYLWJCABXYDINA-UHFFFAOYSA-N"
"CHEMBL607400";"BRIVARACETAM";"BRIVARACETAM|BRIVIACT|UCB 34714|UCB-34714";"Small molecule";"4.0";"212.29";"6";"14";"0.90";"63.40";"2";"1";"0";"5";"N";"0.74";"None";"None";"0.66";"0.66";"0";"MOL";"0";"15";"4";"2";"0";"212.1525";"-0.14";"NEUTRAL";"C11H20N2O2";"CCC[C@@H]1CC(=O)N([C@@H](CC)C(N)=O)C1";"MSYKRHVOOPPJKU-BDAKNGLRSA-N"
"CHEMBL4112930";"PAMIPARIB";"BGB-290|PAMIPARIB";"Small molecule";"3.0";"298.32";"33";"105";"2.08";"60.49";"3";"2";"0";"0";"N";"0.78";"10.28";"5.62";"1.39";"1.38";"2";"MOL";"0";"22";"5";"2";"0";"298.1230";"-0.10";"NEUTRAL";"C16H15FN4O";"C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34";"DENYZIUJOTUUNY-MRXNPFEDSA-N"
"CHEMBL3822503";"EXEPORFINIUM CHLORIDE";"EXEPORFINIUM CHLORIDE|XF-73";"Small molecule";"2.0";"765.83";"2";"6";"8.94";"75.82";"4";"2";"2";"12";"N";"0.10";"None";"5.13";"-0.56";"-0.56";"5";"MOL";"0";"52";"8";"2";"2";"694.3984";"0.13";"NEUTRAL";"C44H50Cl2N6O2";"C[N+](C)(C)CCCOc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(OCCC[N+](C)(C)C)cc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1.[Cl-].[Cl-]";"KJLHJQGDBJNMPU-XRFOENPRSA-L"
"CHEMBL208375";"IOPOFOSINE";"18-(P-Iodophenyl)Octadecylphosphocholine|CLR-1401|IOPOFOSINE|NM-404|NM404";"Small molecule";"2.0";"637.62";"2";"65";"8.28";"58.59";"4";"0";"2";"24";"N";"0.05";"1.88";"None";"5.65";"7.67";"1";"MOL";"0";"36";"5";"0";"2";"637.2757";"0.06";"ACID";"C29H53INO4P";"C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCCCCCCCc1ccc(I)cc1";"ZOAIEFWMQLYMTF-UHFFFAOYSA-N"
"CHEMBL406";"INDAPAMIDE";"ARIFON|BAJATEN|CARDIDE SR|DAMIDE|ETHIBIDE XL|FLUBEST|FLUDEX|FLUDIN|FLUPAMID|INDAFLEX|INDAMIDE|INDAMOL|INDAPAMIDE|INDAXA 2.5|INDIPAM XL|IPAMIX|KYD-041|LORVAS|Lozol|MAPEMID XL|NATRILIX|NATRILIX SR|NATRIX|NINDAXA 2.5|NORANAT|NSC-757075|OPUMIDE 2.5|RAWEL XL|S-1520|SE-1520|TANDIX|TENSAID XL|TERTENSIF|VARBIM XL|VEROXIL";"Small molecule";"4.0";"365.84";"166";"479";"2.08";"92.50";"4";"2";"0";"3";"N";"0.87";"8.85";"0.10";"2.64";"2.63";"2";"MOL";"0";"24";"6";"3";"0";"365.0601";"-1.65";"NEUTRAL";"C16H16ClN3O3S";"CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1";"NDDAHWYSQHTHNT-UHFFFAOYSA-N"
"CHEMBL2068971";"ROSTAFUROXIN";"ROSTAFUROXIN";"Small molecule";"2.0";"374.52";"3";"7";"3.99";"73.83";"4";"3";"0";"1";"N";"0.69";"13.22";"None";"2.91";"2.91";"1";"MOL";"0";"27";"4";"3";"0";"374.2457";"2.75";"NEUTRAL";"C23H34O4";"C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@](O)(c3ccoc3)CC[C@]12O";"AEAPORIZZWBIEX-DTBDINHYSA-N"
"CHEMBL1410877";"ARASERTACONAZOLE";"ARASERTACONAZOLE|SERTACONAZOLE, (R)-";"Small molecule";"2.0";"437.78";"11";"17";"7.02";"27.05";"4";"0";"1";"6";"N";"0.32";"None";"6.48";"6.23";"6.19";"4";"MOL";"0";"27";"3";"0";"1";"435.9971";"-1.17";"NEUTRAL";"C20H15Cl3N2OS";"Clc1ccc([C@H](Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1";"JLGKQTAYUIMGRK-IBGZPJMESA-N"
"CHEMBL1328";"PENTAGASTRIN";"AY-6608|ICI 50,123|ICI-50123|NSC-367746|PENTAGASTRIN|Peptavlon";"Small molecule";"4.0";"767.91";"13";"41";"1.52";"250.91";"9";"8";"2";"20";"N";"0.08";"4.00";"None";"1.05";"-2.11";"3";"MOL";"0";"54";"16";"9";"3";"767.3312";"-0.38";"ACID";"C37H49N7O9S";"CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O";"NEYNJQRKHLUJRU-DZUOILHNSA-N"
"CHEMBL3989869";"UMBRALISIB TOSYLATE";"RP-5307|TGR-1202|TGR-1202 (4-METHYLBENZENESULFONATE)|UKONIQ|UMBRALISIB TOSYLATE";"Small molecule";"4.0";"743.76";"";"";"6.66";"109.06";"8";"1";"2";"6";"N";"0.24";"None";"4.01";"6.13";"6.13";"6";"MOL";"0";"42";"8";"2";"2";"571.1831";"-0.88";"NEUTRAL";"C38H32F3N5O6S";"CC(C)Oc1ccc(-c2nn([C@@H](C)c3oc4ccc(F)cc4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cc1F.Cc1ccc(S(=O)(=O)O)cc1";"KYJWUPZPSXZEPG-NTISSMGPSA-N"
"CHEMBL4297504";"BELORANIB";"BELORANIB|ZGN-433|ZGN-440";"Small molecule";"3.0";"499.65";"";"";"4.26";"73.06";"7";"0";"0";"11";"N";"0.19";"None";"8.77";"4.50";"3.12";"1";"MOL";"0";"36";"7";"0";"0";"499.2934";"1.85";"BASE";"C29H41NO6";"CO[C@@H]1[C@H](OC(=O)/C=C/c2ccc(OCCN(C)C)cc2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C";"ZEZFKUBILQRZCK-MJSCXXSSSA-N"
"CHEMBL507870";"TELAVANCIN";"TELAVANCIN|TELEVANCIN";"Small molecule";"4.0";"1755.66";"87";"1186";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1753.6374";"None";"None";"C80H106Cl2N11O27P";"CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@H]2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c5cc(O)c(CNCP(=O)(O)O)c(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H]1O";"ONUMZHGUFYIKPM-MXNFEBESSA-N"
"CHEMBL2095212";"MIRABEGRON";"BETANIS|BETMIGA|MIRABEGRON|MYRBETRIQ|MYRBETRIQ GRANULES|YM-178|YM178";"Small molecule";"4.0";"396.52";"33";"1029";"2.77";"100.27";"6";"4";"0";"9";"N";"0.42";"13.84";"9.62";"2.89";"0.70";"3";"MOL";"0";"28";"6";"5";"0";"396.1620";"-1.43";"BASE";"C21H24N4O2S";"Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1";"PBAPPPCECJKMCM-IBGZPJMESA-N"
"CHEMBL1201347";"ANILERIDINE";"ADOPOL|ALIDINE|ANILERIDINE|APIDOL|IDS-NA-012|LERITIN|NIPECOTAN";"Small molecule";"4.0";"352.48";"4";"10";"3.41";"55.56";"4";"1";"0";"6";"N";"0.64";"None";"8.88";"3.64";"2.15";"2";"MOL";"0";"26";"4";"2";"0";"352.2151";"-0.66";"BASE";"C22H28N2O2";"CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1";"LKYQLAWMNBFNJT-UHFFFAOYSA-N"
"CHEMBL442218";"PROCYSTEINE";"KOPROSTEINE|L-2-OXO-4-THIAZOLIDINECARBOXYLIC ACID|OXOTHIAZOLIDINECARBOXYLIC ACID|PROCYSTEINE";"Small molecule";"2.0";"147.16";"13";"21";"-0.10";"66.40";"3";"2";"0";"1";"N";"0.54";"3.19";"None";"-0.17";"-3.62";"0";"MOL";"0";"9";"4";"2";"0";"146.9990";"1.03";"ACID";"C4H5NO3S";"O=C1N[C@H](C(=O)O)CS1";"BMLMGCPTLHPWPY-REOHCLBHSA-N"
"CHEMBL807";"MEMANTINE";"D-145|DRG-0267|MEMANTINE|Memantine|NSC-757843|Namenda";"Small molecule";"4.0";"179.31";"55";"263";"2.69";"26.02";"1";"1";"0";"0";"Y";"0.61";"None";"10.70";"2.07";"-0.78";"0";"MOL";"0";"13";"1";"2";"0";"179.1674";"0.53";"BASE";"C12H21N";"CC12CC3CC(C)(C1)CC(N)(C3)C2";"BUGYDGFZZOZRHP-UHFFFAOYSA-N"
"CHEMBL2103883";"AVATROMBOPAG";"AKR-501|AVATROMBOPAG|E-5501|E5501|YM-301477|YM-477";"Small molecule";"4.0";"649.67";"4";"8";"6.58";"101.90";"9";"2";"2";"7";"N";"0.30";"3.50";"8.40";"4.17";"4.14";"3";"MOL";"0";"42";"9";"2";"2";"648.1511";"-1.55";"ACID";"C29H34Cl2N6O3S2";"O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1";"OFZJKCQENFPZBH-UHFFFAOYSA-N"
"CHEMBL2105996";"CARBENICILLIN PHENYL SODIUM";"BRL-3475|CARBENICILLIN PHENYL SODIUM|CARFECILLIN SODIUM|UTICILLIN";"Small molecule";"4.0";"476.49";"";"";"2.01";"113.01";"6";"2";"0";"6";"N";"0.30";"3.29";"None";"2.62";"-0.81";"2";"MOL";"0";"32";"8";"2";"0";"454.1199";"0.32";"ACID";"C23H21N2NaO6S";"CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+]";"JXSBZDNBNJTHBJ-JPZUGYNPSA-M"
"CHEMBL1200909";"PREDNISOLONE TEBUTATE";"ANHYDROUS PREDNISOLONE TEBUTATE|Hydeltra-TBA|PREDNISOLONE 21-TERT-BUTYLACETATE|PREDNISOLONE BUTYLACETATE|PREDNISOLONE TEBUTATE";"Small molecule";"4.0";"458.60";"2";"7";"3.54";"100.90";"6";"2";"0";"4";"N";"0.63";"12.61";"None";"3.45";"3.45";"0";"MOL";"0";"33";"6";"2";"0";"458.2668";"1.81";"NEUTRAL";"C27H38O6";"CC(C)(C)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C";"HUMXXHTVHHLNRO-KAJVQRHHSA-N"
"CHEMBL337612";"DIMIRACETAM";"DIMIRACETAM|NT-11624";"Small molecule";"2.0";"140.14";"1";"16";"-0.94";"49.41";"2";"1";"0";"0";"Y";"0.47";"11.16";"None";"-1.54";"-1.54";"0";"MOL";"0";"10";"4";"1";"0";"140.0586";"0.46";"NEUTRAL";"C6H8N2O2";"O=C1CN2C(=O)CCC2N1";"XTXXOHPHLNROBN-UHFFFAOYSA-N"
"CHEMBL3039502";"DUVELISIB";"COPIKTRA|DUVELISIB|DUVELISIB HYDRATE|DUVELISIB MONOHYDRATE|Duvelisib|INK-1147|INK-1197|IPI-145";"Small molecule";"4.0";"416.87";"17";"72";"4.48";"88.49";"6";"2";"0";"4";"N";"0.45";"10.20";"3.42";"3.63";"3.63";"5";"MOL";"0";"30";"7";"2";"0";"416.1152";"-1.06";"NEUTRAL";"C22H17ClN6O";"C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1";"SJVQHLPISAIATJ-ZDUSSCGKSA-N"
"CHEMBL1200596";"CHLOROXINE";"CHLOROXINE|Capitrol|NSC-3904";"Small molecule";"4.0";"214.05";"79";"186";"3.25";"33.12";"2";"1";"0";"0";"N";"0.73";"6.95";"3.40";"3.04";"2.46";"2";"MOL";"0";"13";"2";"1";"0";"212.9748";"-0.86";"NEUTRAL";"C9H5Cl2NO";"Oc1c(Cl)cc(Cl)c2cccnc12";"WDFKMLRRRCGAKS-UHFFFAOYSA-N"
"CHEMBL4297418";"ABACAVIR HYDROXYACETATE";"ABACAVIR HYDROXYACETATE|PRURISOL";"Small molecule";"2.0";"344.38";"";"";"0.64";"128.18";"9";"3";"0";"6";"N";"0.51";"13.13";"5.80";"0.01";"0.00";"2";"MOL";"0";"25";"9";"4";"0";"344.1597";"0.18";"NEUTRAL";"C16H20N6O3";"Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](COC(=O)CO)C3)c2n1";"ZBBZROWQLKCFQK-KOLCDFICSA-N"
"CHEMBL4207852";"MIZACORAT";"AZD 9567|AZD-9567|AZD9567|MIZACORAT";"Small molecule";"2.0";"494.54";"12";"49";"4.64";"78.15";"6";"1";"0";"8";"N";"0.39";"9.55";"0.88";"4.09";"4.09";"4";"MOL";"-1";"36";"7";"1";"0";"494.2129";"-0.83";"NEUTRAL";"C27H28F2N4O3";"CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)c1ccccc1";"ZQFNDBISEYQVRR-LOSJGSFVSA-N"
"CHEMBL742";"KETAMINE";"ANAKET V|CALYPSOL|CLORKETAM 1000|DL-KETAMINE|IMALGENE 1000|KETALAR|KETAMINE|KETASOL 100|Ketamine|NARKETAN|NSC-70151|PMI-150|TEKAM|URSOTAMIN|VETAKET";"Small molecule";"4.0";"237.73";"154";"787";"2.90";"29.10";"2";"1";"0";"2";"Y";"0.86";"None";"7.16";"3.35";"3.15";"1";"MOL";"0";"16";"2";"1";"0";"237.0920";"0.02";"NEUTRAL";"C13H16ClNO";"CNC1(c2ccccc2Cl)CCCCC1=O";"YQEZLKZALYSWHR-UHFFFAOYSA-N"
"CHEMBL2107786";"TERUTROBAN";"S18886|Terutroban|Triplion";"Small molecule";"3.0";"407.92";"29";"71";"3.50";"83.47";"3";"2";"0";"6";"N";"0.77";"4.37";"None";"4.56";"1.65";"2";"MOL";"0";"27";"5";"2";"0";"407.0958";"-0.74";"ACID";"C20H22ClNO4S";"Cc1ccc2c(c1CCC(=O)O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C2";"HWEOXFSBSQIWSY-MRXNPFEDSA-N"
"CHEMBL2374220";"LEDIPASVIR";"GS-5885|LEDIPASVIR|LEDIPASVIR ACETONATE";"Small molecule";"4.0";"889.02";"15";"112";"8.61";"174.64";"8";"4";"2";"10";"N";"0.11";"11.33";"5.09";"7.18";"7.17";"5";"MOL";"0";"65";"14";"4";"3";"888.4134";"-0.21";"NEUTRAL";"C49H54F2N8O6";"COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1nc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5[nH]c([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4)ccc2-3)c[nH]1)C(C)C";"VRTWBAAJJOHBQU-KMWAZVGDSA-N"
"CHEMBL4594254";"SIMPINICLINE";"OC-02|SIMPINICLINE|TC-6499|TC-6499-12|TC6499";"Small molecule";"2.0";"175.23";"";"";"1.10";"37.81";"3";"1";"0";"2";"Y";"0.73";"None";"11.34";"0.40";"-2.77";"1";"MOL";"0";"13";"3";"1";"0";"175.1109";"-0.05";"BASE";"C10H13N3";"C(=C/[C@H]1CCNC1)\c1cncnc1";"FNEHSHNEXMPCLJ-VWCDRPFISA-N"
"CHEMBL1095607";"REPROTEROL";"D-1959|REPROTEROL";"Small molecule";"4.0";"389.41";"2";"2";"-0.44";"134.54";"10";"4";"0";"7";"N";"0.40";"8.84";"9.66";"-1.19";"-2.34";"3";"MOL";"0";"28";"10";"4";"0";"389.1699";"-0.60";"BASE";"C18H23N5O5";"Cn1c(=O)c2c(ncn2CCCNCC(O)c2cc(O)cc(O)c2)n(C)c1=O";"WVLAAKXASPCBGT-UHFFFAOYSA-N"
"CHEMBL1817968";"LTX-109";"LTX 109|LTX-109|LTX109|VOXVOGANAN";"Small molecule";"2.0";"788.10";"7";"30";"3.79";"252.91";"6";"11";"2";"18";"N";"0.05";"12.53";"12.17";"3.67";"-1.08";"3";"MOL";"0";"57";"14";"14";"3";"787.5585";"0.03";"BASE";"C43H69N11O3";"CC(C)(C)c1cc(C(C)(C)C)c2[nH]c(C(C)(C)C)c(C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCc3ccccc3)c2c1";"ZVOYWSKEBVVLGW-ZDCRTTOTSA-N"
"CHEMBL262075";"INDIPLON";"CALENTHYS|CL-285489|INDIPLON|Indiplon|NBI-34060";"Small molecule";"3.0";"376.44";"6";"13";"3.67";"67.57";"6";"0";"0";"4";"N";"0.51";"None";"0.44";"2.69";"2.69";"4";"MOL";"0";"27";"6";"0";"0";"376.0994";"-2.07";"NEUTRAL";"C20H16N4O2S";"CC(=O)N(C)c1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1";"CBIAWPMZSFFRGN-UHFFFAOYSA-N"
"CHEMBL2107816";"RADIUM RA 223 DICHLORIDE";"ALPHARADIN|BAY 88-8223|BAY-88-8223|BAY88-8223|RADIUM (223RA) DICHLORIDE|RADIUM CHLORIDE (223RACL2)|RADIUM CHLORIDE RA-223|RADIUM RA 223 DICHLORIDE|RADIUM RA-223 DICHLORIDE|RADIUM RA223 DICHLORIDE|RADIUM-223 CHLORIDE|RADIUM-223 DICHLORIDE|XOFIGO";"Small molecule";"4.0";"293.92";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"292.9562";"None";"None";"Cl2Ra";"Cl[223Ra]Cl";"RWRDJVNMSZYMDV-SIUYXFDKSA-L"
"CHEMBL3545185";"SELINEXOR";"KPT-330|SELINEXOR|Xpovio";"Small molecule";"4.0";"443.31";"14";"26";"3.39";"97.62";"7";"2";"0";"5";"N";"0.36";"12.17";"1.22";"3.07";"3.07";"3";"MOL";"0";"31";"8";"2";"0";"443.0929";"-1.31";"NEUTRAL";"C17H11F6N7O";"O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNc1cnccn1";"DEVSOMFAQLZNKR-RJRFIUFISA-N"
"CHEMBL181954";"NAVEGLITAZAR";"LY-519818|LY-9818|LY519818|LY9818|NAVEGLITAZAR|Naveglitazar";"Small molecule";"2.0";"422.48";"4";"13";"4.97";"74.22";"5";"1";"0";"12";"N";"0.42";"3.64";"None";"4.87";"1.55";"3";"MOL";"0";"31";"6";"1";"0";"422.1729";"-0.03";"ACID";"C25H26O6";"CO[C@@H](Cc1ccc(OCCCOc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O";"OKJHGOPITGTTIM-DEOSSOPVSA-N"
"CHEMBL4297413";"PERFLUORO TERT-BUTYLCYCLOHEXANE";"OXYCYTE|PERFLUORO T-BUTYLCYCLOHEXANE|PERFLUORO TERT-BUTYLCYCLOHEXANE";"Small molecule";"2.0";"500.07";"";"";"6.56";"0.00";"0";"0";"2";"1";"N";"0.36";"None";"None";"6.40";"6.40";"0";"MOL";"0";"30";"0";"0";"2";"499.9681";"-0.10";"None";"C10F20";"FC(F)(F)C(C(F)(F)F)(C(F)(F)F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F";"VLTXBOGHSBHSAC-UHFFFAOYSA-N"
"CHEMBL4297331";"TU-100";"TU-100|TU100";"Small molecule";"2.0";"315.33";"";"";"2.61";"54.45";"4";"0";"0";"0";"N";"0.75";"13.92";"3.87";"2.21";"2.21";"2";"MOL";"0";"24";"4";"0";"0";"315.0895";"0.21";"NEUTRAL";"C20H13NO3";"CN1C2C(=O)c3ccccc3C1C1=C2C(=O)c2ccccc2C1=O";"KAYRGFYBCCETPE-UHFFFAOYSA-N"
"CHEMBL546";"OXPRENOLOL";"OXPRENOLOL|Oxprenolol";"Small molecule";"4.0";"265.35";"36";"130";"1.99";"50.72";"4";"2";"0";"9";"N";"0.67";"None";"9.67";"2.17";"-0.06";"1";"MOL";"0";"19";"4";"2";"0";"265.1678";"-0.33";"BASE";"C15H23NO3";"C=CCOc1ccccc1OCC(O)CNC(C)C";"CEMAWMOMDPGJMB-UHFFFAOYSA-N"
"CHEMBL4297642";"OTAPLIMASTAT";"J3.046.690J|OTAPLIMASTAT|SP-8203";"Small molecule";"2.0";"534.62";"";"";"1.39";"142.06";"8";"3";"1";"13";"N";"0.22";"11.54";"10.16";"2.47";"0.00";"4";"MOL";"0";"39";"11";"3";"2";"534.2591";"-0.72";"BASE";"C28H34N6O5";"CC(=O)N(CCCCNCCCn1c(=O)[nH]c2ccccc2c1=O)CCCn1c(=O)[nH]c2ccccc2c1=O";"SJZBPVOSFYUHFV-UHFFFAOYSA-N"
"CHEMBL1201120";"REMIFENTANIL HYDROCHLORIDE";"GI 87084B|GI-87084B|REMIFENTANIL HCL|REMIFENTANIL HYDROCHLORIDE|Ultiva";"Small molecule";"4.0";"412.91";"";"";"2.00";"76.15";"6";"0";"0";"7";"N";"0.68";"None";"7.51";"1.52";"1.16";"1";"MOL";"0";"27";"7";"0";"0";"376.1998";"-0.53";"NEUTRAL";"C20H29ClN2O5";"CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1.Cl";"WFBMIPUMYUHANP-UHFFFAOYSA-N"
"CHEMBL3330226";"MACOZINONE";"MACOZINONE|Macozinone|PBTZ-169|PBTZ169";"Small molecule";"2.0";"456.49";"25";"197";"4.29";"79.58";"7";"0";"0";"4";"N";"0.50";"None";"7.55";"4.53";"4.15";"2";"MOL";"0";"31";"7";"0";"0";"456.1443";"-1.71";"NEUTRAL";"C20H23F3N4O3S";"O=c1nc(N2CCN(CC3CCCCC3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12";"BJDZBXGJNBMCAV-UHFFFAOYSA-N"
"CHEMBL1180725";"PROPANTHELINE";"PROPANTHELINE|PROPANTHELINE CATION|PROPANTHELINE ION|Propantheline";"Small molecule";"4.0";"368.50";"20";"80";"4.73";"35.53";"3";"0";"0";"6";"N";"0.55";"None";"None";"0.36";"0.36";"2";"MOL";"0";"27";"4";"0";"0";"368.2220";"0.10";"NEUTRAL";"C23H30NO3+";"CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C";"VVWYOYDLCMFIEM-UHFFFAOYSA-N"
"CHEMBL3544975";"RELENOPRIDE";"RELENOPRIDE|YKP-10811|YKP10811";"Small molecule";"2.0";"492.98";"";"";"3.74";"119.91";"6";"3";"0";"9";"N";"0.46";"None";"8.72";"2.56";"1.22";"2";"MOL";"0";"34";"8";"5";"0";"492.1940";"-1.02";"BASE";"C24H30ClFN4O4";"COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CC[C@H](OC(N)=O)c2ccc(F)cc2)CC1";"KGMMSPVVHZGPHL-NRFANRHFSA-N"
"CHEMBL93";"ZILEUTON";"A-64077|ABBOTT-64077|NSC-730712|NSC-759277|ZILEUTON|ZYFLO CR|Zyflo";"Small molecule";"4.0";"236.30";"177";"1107";"2.73";"66.56";"3";"2";"0";"2";"N";"0.62";"8.84";"None";"2.01";"1.99";"2";"MOL";"0";"16";"4";"3";"0";"236.0619";"-0.23";"NEUTRAL";"C11H12N2O2S";"CC(c1cc2ccccc2s1)N(O)C(N)=O";"MWLSOWXNZPKENC-UHFFFAOYSA-N"
"CHEMBL1236924";"INT131";"AMG-131|CHS-131|IBRIGAMPAR|INT-131|INT131|T-0903131|T0903131|T131";"Small molecule";"2.0";"514.22";"13";"45";"7.44";"68.29";"4";"1";"2";"5";"N";"0.30";"7.11";"3.75";"6.54";"6.15";"4";"MOL";"0";"31";"5";"1";"2";"511.9323";"-1.56";"NEUTRAL";"C21H12Cl4N2O3S";"O=S(=O)(Nc1cc(Cl)c(Oc2cnc3ccccc3c2)c(Cl)c1)c1ccc(Cl)cc1Cl";"NMRWDFUZLLQSBN-UHFFFAOYSA-N"
"CHEMBL592";"LEVORPHANOL";"AROMARONE|IDS-NL-007|LEVORPHAN|LEVORPHANOL|Levorphanol|RO 1-5431";"Small molecule";"4.0";"257.38";"32";"110";"3.08";"23.47";"2";"1";"0";"0";"N";"0.77";"10.46";"9.66";"2.90";"0.93";"1";"MOL";"0";"19";"2";"1";"0";"257.1780";"1.58";"BASE";"C17H23NO";"CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13";"JAQUASYNZVUNQP-USXIJHARSA-N"
"CHEMBL403";"SULBACTAM";"CP-45899|CP-458992|NSC-759886|SULBACTAM|Sulbactam";"Small molecule";"4.0";"233.24";"167";"749";"-0.79";"91.75";"4";"1";"0";"1";"N";"0.60";"3.09";"None";"-0.89";"-4.35";"0";"MOL";"0";"15";"6";"1";"0";"233.0358";"0.77";"ACID";"C8H11NO5S";"CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O";"FKENQMMABCRJMK-RITPCOANSA-N"
"CHEMBL62193";"SULFADIMETHOXINE";"Madribon|NSC-683544|NSC-757860|SULFADIMETHOXINE|SULPHADIMETHOXINE";"Small molecule";"4.0";"310.34";"133";"573";"0.88";"116.43";"7";"2";"0";"5";"N";"0.79";"6.91";"1.99";"1.26";"0.78";"2";"MOL";"0";"21";"8";"3";"0";"310.0736";"-1.52";"NEUTRAL";"C12H14N4O4S";"COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1";"ZZORFUFYDOWNEF-UHFFFAOYSA-N"
"CHEMBL3833361";"PROMETHAZINE TEOCLATE";"AVOMINE|PROMETHAZINE TEOCLATE";"Small molecule";"4.0";"499.04";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"498.1605";"None";"None";"C24H27ClN6O2S";"CC(CN1c2ccccc2Sc2ccccc21)N(C)C.Cn1c(=O)c2[nH]c(Cl)nc2n(C)c1=O";"YCXARMXCESBEDS-UHFFFAOYSA-N"
"CHEMBL3989949";"CENOBAMATE";"CENOBAMATE|XCOPRI|YKP-3089|YKP3089";"Small molecule";"4.0";"267.68";"2";"3";"1.16";"95.92";"6";"1";"0";"4";"N";"0.90";"None";"None";"1.66";"1.66";"2";"MOL";"0";"18";"7";"2";"0";"267.0523";"-0.99";"NEUTRAL";"C10H10ClN5O2";"NC(=O)O[C@@H](Cn1ncnn1)c1ccccc1Cl";"GFHAXPJGXSQLPT-VIFPVBQESA-N"
"CHEMBL4802150";"NAVOCAFTOR";"ABBV-3067|GLPG-3067|GLPG3067|NAVOCAFTOR";"Small molecule";"2.0";"416.34";"";"";"1.94";"141.43";"9";"2";"0";"5";"N";"0.64";"12.90";"None";"1.01";"1.01";"3";"MOL";"0";"28";"9";"3";"0";"416.0402";"-1.32";"NEUTRAL";"C15H11F3N4O5S";"Nc1cc(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cnc1-c1nnc(CO)o1";"WOXOLLSAICIZNO-UHFFFAOYSA-N"
"CHEMBL278819";"MINAPRINE";"AGR-1240|Brantur|CB-30038|Cantor|MINAPRINE";"Small molecule";"4.0";"298.39";"21";"32";"2.20";"50.28";"5";"1";"0";"5";"N";"0.92";"None";"6.28";"2.19";"2.16";"2";"MOL";"0";"22";"5";"1";"0";"298.1794";"-1.77";"NEUTRAL";"C17H22N4O";"Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1";"LDMWSLGGVTVJPG-UHFFFAOYSA-N"
"CHEMBL3824393";"EXEPORFINIUM";"EXEPORFINIUM CATION|EXEPORFINIUM ION";"Small molecule";"2.0";"694.92";"";"";"8.94";"75.82";"4";"2";"2";"12";"N";"0.10";"None";"5.13";"-0.56";"-0.56";"5";"MOL";"0";"52";"8";"2";"2";"694.3984";"0.13";"NEUTRAL";"C44H50N6O2+2";"C[N+](C)(C)CCCOc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(OCCC[N+](C)(C)C)cc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1";"KZTXNPVFWHWJSH-OPFFBBNOSA-N"
"CHEMBL4297646";"AMPRELOXETINE";"AMPRELOXETINE|TD-9855";"Small molecule";"3.0";"321.34";"";"";"4.15";"21.26";"2";"1";"0";"4";"N";"0.91";"None";"10.05";"4.07";"1.52";"2";"MOL";"0";"23";"2";"1";"0";"321.1340";"-0.61";"BASE";"C18H18F3NO";"Fc1cc(F)c(OCc2ccccc2C2CCNCC2)c(F)c1";"TZIALEBTHQWNAO-UHFFFAOYSA-N"
"CHEMBL1201326";"RUBIDIUM";"RUBIDIUM";"Small molecule";"3.0";"85.47";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"84.9118";"None";"None";"Rb";"[Rb]";"IGLNJRXAVVLDKE-UHFFFAOYSA-N"
"CHEMBL1093";"ARTICAINE";"40 045|40-045|ARTICAINE|Articaine|CARTICAINE|HOE 045|HOE-045|Septocaine";"Small molecule";"4.0";"284.38";"10";"29";"2.17";"67.43";"5";"2";"0";"6";"N";"0.79";"11.61";"8.68";"3.25";"1.94";"1";"MOL";"0";"19";"5";"2";"0";"284.1195";"-1.23";"BASE";"C13H20N2O3S";"CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC";"QTGIAADRBBLJGA-UHFFFAOYSA-N"
"CHEMBL4297311";"ONO-2952";"ONO-2952";"Small molecule";"2.0";"398.87";"";"";"4.95";"45.33";"2";"1";"0";"2";"N";"0.66";"None";"None";"3.85";"3.85";"3";"MOL";"0";"28";"4";"1";"0";"398.1197";"-0.46";"NEUTRAL";"C22H20ClFN2O2";"COc1cc(Cl)ccc1[C@H]1c2[nH]c3cccc(F)c3c2C2(CC2)CN1C(C)=O";"ZBQMTQGDBFZUBG-NRFANRHFSA-N"
"CHEMBL1254682";"LEVALLORPHAN";"LEVALLORPHAN|Levallorphan|Lorfan|Naloxiphan";"Small molecule";"4.0";"283.41";"11";"35";"3.64";"23.47";"2";"1";"0";"2";"N";"0.84";"10.36";"9.41";"3.76";"1.99";"1";"MOL";"0";"21";"2";"1";"0";"283.1936";"1.17";"BASE";"C19H25NO";"C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13";"OZYUPQUCAUTOBP-QXAKKESOSA-N"
"CHEMBL1237105";"CARBOPROST TROMETHAMINE";"CARBOPROST TROMETAMOL|CARBOPROST TROMETANOL|CARBOPROST TROMETHAMINE|CARBOPROST TROMETHAMINE SALT|Hemabate|U-32,921E|U-32921E";"Small molecule";"4.0";"489.65";"1";"2";"3.43";"97.99";"4";"4";"0";"12";"N";"0.31";"4.36";"None";"2.89";"-0.03";"0";"MOL";"0";"26";"5";"4";"0";"368.2563";"1.89";"ACID";"C25H47NO8";"CCCCC[C@](C)(O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O.NC(CO)(CO)CO";"UMMADZJLZAPZAW-XOWPVRJPSA-N"
"CHEMBL1201054";"SELENOMETHIONINE SE 75";"75SE|RADIOSELENOMETHIONINE 75 SE|SELENOMETHIONINE (75 SE)|SELENOMETHIONINE (75SE)|SELENOMETHIONINE (75SE) INJECTION|SELENOMETHIONINE SE 75|SELENOMETHIONINE SE-75|SELENOMETHIONINE, L-, SE-75|SELENOMETHIONINE, SE-75|SELENOMETHIONINE,SE-75|Selenomethionine se-75|Sethotope";"Small molecule";"4.0";"192.07";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"196.9955";"None";"None";"C5H11NO2Se";"C[75Se]CC[C@H](N)C(=O)O";"RJFAYQIBOAGBLC-ZEMBQCNESA-N"
"CHEMBL1201206";"PIPECURONIUM";"Pipecuronium";"Small molecule";"4.0";"602.91";"1";"1";"3.63";"59.08";"6";"0";"1";"4";"N";"0.36";"None";"5.31";"-5.28";"-5.28";"0";"MOL";"0";"43";"8";"0";"1";"602.4760";"1.43";"NEUTRAL";"C35H62N4O4+2";"CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H](N3CC[N+](C)(C)CC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CC[N+](C)(C)CC1";"OWWLUIWOFHMHOQ-XGHATYIMSA-N"
"CHEMBL3639788";"TELAGLENASTAT";"CB-839|TELAGLENASTAT|Telaglenastat";"Small molecule";"2.0";"571.59";"22";"144";"4.55";"131.88";"9";"2";"1";"12";"N";"0.24";"6.94";"4.33";"4.74";"4.21";"4";"MOL";"0";"40";"10";"2";"1";"571.1613";"-1.87";"NEUTRAL";"C26H24F3N7O3S";"O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)nn1";"PRAAPINBUWJLGA-UHFFFAOYSA-N"
"CHEMBL1075733";"VALNOCTAMIDE";"Axiquel|MCN-X-181|NSC-32363|NSC-34092|VALNOCTAMIDE";"Small molecule";"3.0";"143.23";"4";"12";"1.54";"43.09";"1";"1";"0";"4";"N";"0.64";"None";"None";"1.83";"1.83";"0";"MOL";"0";"10";"2";"2";"0";"143.1310";"0.32";"NEUTRAL";"C8H17NO";"CCC(C)C(CC)C(N)=O";"QRCJOCOSPZMDJY-UHFFFAOYSA-N"
"CHEMBL2103741";"LEVOTHYROXINE SODIUM";"EFEROX|ELTROXIN|ERMEZA|EUTHYROX|EVOTROX|L-THYROXINE HENNING|LEVAXIN|LEVOLET|LEVOTHYROX|LEVOTHYROXINE SODIUM|LEVOTHYROXINE SODIUM ANHYDROUS|LEVOTHYROXINE SODIUM HYDRATE|LEVOTHYROXINE SODIUM PENTAHYDRATE|LEVOTHYROXINUM NATRICUM ANHYDROUS|LIOTRIX (T4)|Levo-t|Levothroid|Levothyroid|Levoxine|Levoxyl|MONOSODIUM L-THYROXINE HYDRATE|NOVOTHYROX|NSC-259940|OROXINE|SODIUM LEVOTHYROXINE PENTAHYDRATE|SOLOXINE|Soloxine|Synthroid|T4|T4 (LIOTRIX)|THYQUIDITY|THYRO-TABS|THYROXINE|THYROXINE SODIUM|THYROXINE SODIUM SALT|TIROSINT|TIROSINT-SOL|Thyrol L|Thyroxine|Unithroid";"Small molecule";"4.0";"816.87";"";"";"4.56";"92.78";"4";"3";"1";"5";"N";"0.39";"0.27";"9.43";"3.73";"3.44";"2";"MOL";"0";"24";"5";"4";"1";"776.6867";"0.60";"ZWITTERION";"C15H12I4NNaO5";"N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-].O.[Na+]";"ANMYAHDLKVNJJO-LTCKWSDVSA-M"
"CHEMBL2105972";"AMBUTONIUM BROMIDE";"ALUDROX SA|AMBUTONIUM BROMIDE|GPPE SUSP";"Small molecule";"4.0";"391.35";"";"";"2.94";"43.09";"1";"1";"0";"7";"N";"0.79";"None";"None";"-1.05";"-1.05";"2";"MOL";"0";"23";"3";"2";"0";"311.2118";"0.03";"NEUTRAL";"C20H27BrN2O";"CC[N+](C)(C)CCC(C(N)=O)(c1ccccc1)c1ccccc1.[Br-]";"VTAGVKVPFBOVRM-UHFFFAOYSA-N"
"CHEMBL1644029";"POTASSIUM NITRATE";"E-252|E252|INS NO.252|INS-252|KALI NITRICUM|NITRE|NSC-57632|POTASSIUM NITRATE|SALTPETER|SALTPETRE";"Small molecule";"3.0";"101.10";"6";"6";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"100.9515";"None";"None";"KNO3";"O=[N+]([O-])[O-].[K+]";"FGIUAXJPYTZDNR-UHFFFAOYSA-N"
"CHEMBL196";"ASCORBIC ACID";"3-KETO-L-GULOFURANOLACTONE|ACIDUM ASCORBICUM|ASCOLTIN|ASCOR|ASCORBATE|ASCORBIC ACID|ASCORBIC ACID (VIT C)|ASCORBIC ACID, L-|ASCORBICUM ACIDUM|ASCUR|Ascorbic Acid|Ascorbicap|BASSETT'S|CEVITAMIC ACID|Cebione|Cecon|Cenolate|Cetane|Cetane-Caps TC|Cevalin|Cevex|E-300|E300|FEMA NO. 2109|HALIBORANGE|INS NO.300|INS-300|L-ASCORBATE|L-ASCORBIC ACID|NSC-218455|NSC-33832|REDOXON|REDOXON C|REDOXON CHEW-C|REDOXON SLOW RELEASE|TOP C|VITAL LIFE|VITAMIN C|VITAMIN C (AS ASCORBIC ACID)|Vitamin C";"Small molecule";"4.0";"176.12";"206";"1726";"-1.41";"107.22";"6";"4";"0";"2";"N";"0.39";"4.36";"None";"-1.91";"-4.83";"0";"MOL";"0";"12";"6";"4";"0";"176.0321";"2.26";"ACID";"C6H8O6";"O=C1O[C@H]([C@@H](O)CO)C(O)=C1O";"CIWBSHSKHKDKBQ-JLAZNSOCSA-N"
"CHEMBL1200908";"HALOBETASOL PROPIONATE";"21-CHLORO DIFLORASONE|BMY-30056|BRYHALI|CGP-14,458|CGP-14458|HALOBETASOL|HALOBETASOL PROPIONATE|IDP-122|JEMDEL|LEXETTE|ULOBETASOL|ULOBETASOL PROPIONATE|ULTRAVATE";"Small molecule";"4.0";"484.97";"4";"20";"4.05";"80.67";"5";"1";"0";"4";"N";"0.48";"13.56";"None";"3.84";"3.84";"0";"MOL";"0";"33";"5";"1";"0";"484.1828";"1.74";"NEUTRAL";"C25H31ClF2O5";"CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C";"BDSYKGHYMJNPAB-LICBFIPMSA-N"
"CHEMBL477772";"PAZOPANIB";"GW786034|NSC-752782|PAZOPANIB|VOTRIENT";"Small molecule";"4.0";"437.53";"1164";"1959";"3.14";"119.03";"8";"2";"0";"5";"N";"0.49";"10.41";"4.36";"3.55";"3.55";"4";"MOL";"0";"31";"9";"3";"0";"437.1634";"-1.70";"NEUTRAL";"C21H23N7O2S";"Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O";"CUIHSIWYWATEQL-UHFFFAOYSA-N"
"CHEMBL1205";"NELFINAVIR MESYLATE";"AG-1343|AG1343|NELFINAVIR MESILATE|NELFINAVIR MESYLATE|NELFINAVIR METHANESULFONATE|NELFINAVIRI MESILAS|Viracept";"Small molecule";"4.0";"663.90";"49";"189";"4.75";"101.90";"6";"4";"1";"9";"N";"0.33";"9.32";"8.18";"4.72";"4.09";"2";"MOL";"0";"40";"7";"4";"1";"567.3131";"-0.09";"NEUTRAL";"C33H49N3O7S2";"CS(=O)(=O)O.Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C";"NQHXCOAXSHGTIA-SKXNDZRYSA-N"
"CHEMBL7492";"PIRITREXIM";"BW 301U|BW-301U|PIRITREXIM|TCMDC-137235";"Small molecule";"2.0";"325.37";"41";"249";"2.11";"109.17";"7";"2";"0";"4";"N";"0.76";"None";"2.66";"2.44";"2.44";"3";"MOL";"0";"24";"7";"4";"0";"325.1539";"-0.23";"NEUTRAL";"C17H19N5O2";"COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1";"VJXSSYDSOJBUAV-UHFFFAOYSA-N"
"CHEMBL4205783";"JNJ-18038683";"";"Small molecule";"2.0";"337.85";"6";"12";"3.94";"29.85";"3";"1";"0";"3";"N";"0.78";"None";"9.90";"4.34";"1.91";"3";"MOL";"0";"24";"3";"1";"0";"337.1346";"-1.26";"BASE";"C20H20ClN3";"Clc1ccc(-c2nn(Cc3ccccc3)c3c2CCNCC3)cc1";"UKJPMZGILXATGT-UHFFFAOYSA-N"
"CHEMBL261772";"MECLOCYCLINE SULFOSALICYLATE";"MECLOCYCLINE 5-SULFOSALICYLATE|MECLOCYCLINE SULFOSALICYLATE|MECLOCYLINE SULFOSALICYLATE|Meclan|Meclocil|Mecloderm|Meclosorb|NSC-757831|Quoderm|SNX-1012|Traumatociclina";"Small molecule";"4.0";"695.06";"6";"13";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"694.0872";"None";"None";"C29H27ClN2O14S";"C=C1c2c(Cl)ccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12.O=C(O)c1cc(S(=O)(=O)O)ccc1O";"FYSVKUUNXYGFLA-CCHMMTNSSA-N"
"CHEMBL4101487";"GALICAFTOR";"ABBV-2222|GALICAFTOR|GLPG-2222|GLPG2222";"Small molecule";"2.0";"559.47";"9";"16";"5.72";"103.32";"6";"2";"2";"7";"N";"0.36";"4.06";"None";"6.40";"3.28";"3";"MOL";"0";"40";"8";"2";"2";"559.1254";"-0.48";"ACID";"C28H21F4NO7";"O=C(O)c1ccc([C@H]2C[C@@H](NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c3ccc(OC(F)F)cc3O2)cc1";"QVDYQHXNAQHIKH-TZIWHRDSSA-N"
"CHEMBL550936";"BALAPIRAVIR";"BALAPIRAVIR|RO-4588161|RO4588161";"Small molecule";"2.0";"494.51";"4";"10";"1.70";"197.80";"12";"1";"1";"9";"N";"0.17";"None";"None";"2.89";"2.77";"1";"MOL";"0";"35";"14";"2";"1";"494.2125";"1.00";"NEUTRAL";"C21H30N6O8";"CC(C)C(=O)OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C";"VKXWOLCNTHXCLF-DXEZIKHYSA-N"
"CHEMBL1201263";"HYDROCORTAMATE";"HYDROCORTAMATE|Hydrocortamate";"Small molecule";"4.0";"475.63";"1";"6";"2.67";"104.14";"7";"2";"0";"7";"N";"0.55";"12.61";"6.43";"2.32";"2.28";"0";"MOL";"0";"34";"7";"2";"0";"475.2934";"1.25";"NEUTRAL";"C27H41NO6";"CCN(CC)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C";"FWFVLWGEFDIZMJ-FOMYWIRZSA-N"
"CHEMBL4303201";"ANLOTINIB";"AL 3818|AL-3818|AL3818|ANLOTINIB|CATEQUENTINIB";"Small molecule";"3.0";"407.45";"3";"11";"4.83";"82.39";"5";"2";"0";"6";"N";"0.48";"None";"9.39";"3.35";"1.38";"4";"MOL";"0";"30";"6";"3";"0";"407.1645";"-0.22";"BASE";"C23H22FN3O3";"COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ccnc2cc1OCC1(N)CC1";"KSMZEXLVHXZPEF-UHFFFAOYSA-N"
"CHEMBL29609";"PLECONARIL";"PLECONARIL|VP 63843|VP-63843|WIN 63843|WIN-63843";"Small molecule";"2.0";"381.35";"80";"288";"4.68";"74.18";"6";"0";"0";"6";"N";"0.58";"None";"1.64";"5.04";"5.04";"3";"MOL";"0";"27";"6";"0";"0";"381.1300";"-1.26";"NEUTRAL";"C18H18F3N3O3";"Cc1cc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)on1";"KQOXLKOJHVFTRN-UHFFFAOYSA-N"
"CHEMBL4594379";"FOSLEVODOPA";"3-HYDROXY-O-PHOSPHONO-L-TYROSINE|ABBV-951|ABBV-951 COMPONENT FOSLEVODOPA|FOSLEVODOPA|LEVODOPA-4'-MONOPHOSPHATE";"Small molecule";"3.0";"277.17";"";"";"-0.18";"150.31";"5";"5";"0";"5";"N";"0.46";"1.26";"9.41";"-1.34";"-4.70";"1";"MOL";"0";"18";"8";"6";"1";"277.0351";"1.20";"ZWITTERION";"C9H12NO7P";"N[C@@H](Cc1ccc(OP(=O)(O)O)c(O)c1)C(=O)O";"YNDMEEULGSTYJT-LURJTMIESA-N"
"CHEMBL1173055";"RUCAPARIB";"AG-014699|AG-14447|RUCAPARIB";"Small molecule";"4.0";"323.37";"559";"668";"2.98";"56.92";"2";"3";"0";"3";"N";"0.69";"13.16";"9.32";"2.45";"0.55";"3";"MOL";"0";"24";"4";"3";"0";"323.1434";"0.04";"BASE";"C19H18FN3O";"CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1";"HMABYWSNWIZPAG-UHFFFAOYSA-N"
"CHEMBL2325741";"CAPIVASERTIB";"AZC5363|AZD 5363|AZD-5363|AZD5363|CAPIVASERTIB";"Small molecule";"3.0";"428.92";"331";"427";"2.10";"120.16";"6";"4";"0";"6";"N";"0.48";"12.38";"8.32";"0.82";"-0.16";"1";"MOL";"0";"30";"8";"5";"0";"428.1728";"-0.43";"NEUTRAL";"C21H25ClN6O2";"NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2nc[nH]c3nccc2-3)CC1";"JDUBGYFRJFOXQC-KRWDZBQOSA-N"
"CHEMBL4297352";"AZD-1236";"AZD 1236|AZD-1236|AZD1236";"Small molecule";"2.0";"402.86";"";"";"0.51";"117.70";"6";"2";"0";"5";"N";"0.69";"8.88";"0.88";"-0.28";"-0.29";"1";"MOL";"0";"26";"9";"2";"0";"402.0765";"-1.48";"NEUTRAL";"C15H19ClN4O5S";"C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(Cl)cn3)CC2)NC(=O)NC1=O";"SFJFBTPHDHUUPU-OAHLLOKOSA-N"
"CHEMBL4297392";"IOWH-032";"IOWH-032|IOWH032";"Small molecule";"2.0";"545.19";"2";"4";"5.69";"97.48";"6";"2";"2";"6";"N";"0.32";"5.81";"None";"6.00";"4.48";"4";"MOL";"0";"31";"7";"2";"2";"542.9429";"-1.13";"ACID";"C22H15Br2N3O4";"O=C(NCc1ccc(Oc2ccccc2)cc1)c1nc(-c2cc(Br)c(O)c(Br)c2)no1";"DSFNLJXHXBIKDS-UHFFFAOYSA-N"
"CHEMBL4297591";"FOSMANOGEPIX";"APX-001|APX001|E1211|FOSMANOGEPIX";"Small molecule";"2.0";"468.41";"";"";"2.21";"147.64";"8";"2";"0";"9";"N";"0.28";"0.93";"2.88";"-4.19";"-4.43";"4";"MOL";"0";"33";"10";"3";"0";"468.1199";"-0.93";"ACID";"C22H21N4O6P";"Nc1c(-c2cc(Cc3ccc(COc4ccccn4)cc3)no2)ccc[n+]1COP(=O)([O-])O";"JQONJQKKVAHONF-UHFFFAOYSA-N"
"CHEMBL2316582";"OLVEREMBATINIB";"D-824|D-824 DIMESYLATE|GZD-824|GZD-824 DIMESYLATE|HQP-1351|HQP-1351 DIMESYLATE|HQP1351|HQP1351 DIMESYLATE|OLVEREMBATINIB|OLVEREMBATINIB DIMESYLATE";"Small molecule";"3.0";"532.57";"34";"127";"4.68";"77.15";"5";"2";"1";"4";"N";"0.37";"11.08";"7.57";"4.84";"4.39";"4";"MOL";"0";"39";"7";"2";"1";"532.2198";"-1.75";"NEUTRAL";"C29H27F3N6O";"Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]ncc2c1";"TZKBVRDEOITLRB-UHFFFAOYSA-N"
"CHEMBL2106988";"PENAMECILLIN";"HAVAPEN|PENAMECILLIN|WY-20,788|WY-20788";"Small molecule";"4.0";"406.46";"";"";"0.84";"102.01";"7";"1";"0";"6";"N";"0.42";"11.85";"None";"1.09";"1.09";"1";"MOL";"0";"28";"8";"1";"0";"406.1199";"0.47";"NEUTRAL";"C19H22N2O6S";"CC(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1(C)C";"NLOOMWLTUVBWAW-HLLBOEOZSA-N"
"CHEMBL3039522";"BIRINAPANT";"BIRINAPANT|TL-32711|TL32711";"Small molecule";"2.0";"806.96";"21";"38";"2.61";"194.92";"8";"8";"2";"15";"N";"0.09";"12.28";"8.90";"1.62";"-0.83";"4";"MOL";"0";"58";"14";"8";"3";"806.4291";"-0.05";"BASE";"C42H56F2N8O6";"CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](O)CN2C(=O)[C@H](CC)NC(=O)[C@H](C)NC)[nH]c2cc(F)ccc12";"PKWRMUKBEYJEIX-DXXQBUJASA-N"
"CHEMBL1200750";"PROMETHAZINE HYDROCHLORIDE";"MYMETHAZINE FORTIS|PHENERGAN NIGHTIME|PHENHALAL|PHENSEDYL|PROMETH FORTIS|PROMETH PLAIN|PROMETHACON|PROMETHAZINE|PROMETHAZINE HYDROCHLORIDE|PROMETHAZINE HYDROCHLORIDE PLAIN|PROMETHAZINE PLAIN|PROMETHEGAN|Phenergan|Q-MAZINE|Remsed|SARANTIHIST|SOMINEX|ZIPAN-25|ZIPAN-50";"Small molecule";"4.0";"320.89";"100";"144";"4.24";"6.48";"3";"0";"0";"3";"N";"0.83";"None";"9.05";"4.29";"2.64";"2";"MOL";"0";"20";"2";"0";"0";"284.1347";"-0.97";"BASE";"C17H21ClN2S";"CC(CN1c2ccccc2Sc2ccccc21)N(C)C.Cl";"XXPDBLUZJRXNNZ-UHFFFAOYSA-N"
"CHEMBL954";"ENCLOMIPHENE";"CISCLOMIPHENE|CLOMIPHENE TRANS-FORM|ENCLOMIFENE|ENCLOMIPHENE|ICI-46476|ISOMER B|ISOMER-B|Isomer B|Milophene|RMI 16,289|RMI-16,289|RMI-16289|Serophene";"Small molecule";"3.0";"405.97";"136";"746";"6.56";"12.47";"2";"0";"1";"9";"N";"0.37";"None";"9.31";"6.47";"4.57";"3";"MOL";"0";"29";"2";"0";"1";"405.1859";"-0.67";"BASE";"C26H28ClNO";"CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1";"GKIRPKYJQBWNGO-OCEACIFDSA-N"
"CHEMBL3545313";"BEMPEDOIC ACID";"BEMPEDOIC ACID|ESP-55016|ETC-1002|ETC1002|NEXLETOL";"Small molecule";"4.0";"344.49";"2";"5";"4.47";"94.83";"3";"3";"0";"14";"N";"0.40";"4.44";"None";"5.30";"0.09";"0";"MOL";"0";"24";"5";"3";"0";"344.2563";"0.76";"ACID";"C19H36O5";"CC(C)(CCCCCC(O)CCCCCC(C)(C)C(=O)O)C(=O)O";"HYHMLYSLQUKXKP-UHFFFAOYSA-N"
"CHEMBL3989937";"CAPMATINIB HYDROCHLORIDE";"CAPMATINIB HYDROCHLORIDE|CAPMATINIB HYDROCHLORIDE HYDRATE|NVP-INC280-AAA|TABRECTA";"Small molecule";"4.0";"503.37";"";"";"3.43";"85.07";"6";"1";"0";"4";"N";"0.49";"12.77";"4.55";"2.96";"2.96";"5";"MOL";"0";"31";"7";"1";"0";"412.1448";"-1.54";"NEUTRAL";"C23H21Cl2FN6O2";"CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F.Cl.Cl.O";"COWBUPJEEDYWKD-UHFFFAOYSA-N"
"CHEMBL3833362";"ZINC OLEATE";"ZINC OLEATE";"Small molecule";"4.0";"628.31";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"626.4253";"None";"None";"C36H66O4Zn";"CCCCCCCC/C=C\CCCCCCCC(=O)[O-].CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[Zn+2]";"LPEBYPDZMWMCLZ-CVBJKYQLSA-L"
"CHEMBL2103802";"DAPAGLIFLOZIN PROPYLENE GLYCOL";"BMS-512148-05|DAPAGLIFLOZIN|DAPAGLIFLOZIN PROPANEDIOL|DAPAGLIFLOZIN PROPYLENE GLYCOL|FARXIGA";"Small molecule";"4.0";"502.99";"";"";"1.84";"99.38";"6";"4";"0";"6";"N";"0.58";"12.57";"None";"2.11";"2.11";"2";"MOL";"0";"28";"6";"4";"0";"408.1340";"0.61";"NEUTRAL";"C24H35ClO9";"CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.C[C@H](O)CO.O";"GOADIQFWSVMMRJ-UPGAGZFNSA-N"
"CHEMBL3989410";"INDOMETHACIN SODIUM";"INDOMETACIN SODIUM|INDOMETACIN SODIUM HYDRATE|INDOMETACIN SODIUM TRIHYDRATE|INDOMETHACIN SODIUM|INDOMETHACIN SODIUM ANHYDROUS|INDOMETHACIN SODIUM SALT TRIHYDRATE|INDOMETHACIN SODIUM TRIHYDRATE|Indocin|SODIUM INDOMETHACIN|SODIUM INDOMETHACIN TRIHYDRATE";"Small molecule";"4.0";"433.82";"";"";"3.93";"68.53";"4";"1";"0";"4";"N";"0.77";"3.79";"None";"3.53";"0.26";"3";"MOL";"0";"25";"5";"1";"0";"357.0768";"-0.72";"ACID";"C19H21ClNNaO7";"COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1.O.O.O.[Na+]";"UHYAQBLOGVNWNT-UHFFFAOYSA-M"
"CHEMBL4650338";"EDRALBRUTINIB";"EDRALBRUTINIB|SHR-1459|SHR1459|TG 1701|TG-1701|TG1701";"Small molecule";"2.0";"489.48";"";"";"3.84";"106.24";"6";"2";"0";"4";"N";"0.42";"10.71";"2.75";"3.28";"3.28";"4";"MOL";"0";"36";"8";"3";"0";"489.1612";"-0.71";"NEUTRAL";"C26H21F2N5O3";"CC#CC(=O)N1CC[C@@H](n2cc(-c3ccc(Oc4c(F)cccc4F)cc3)c3c(N)n[nH]c(=O)c32)C1";"DNPOFZXZJJDQLB-MRXNPFEDSA-N"
"CHEMBL4297431";"HENAGLIFLOZIN";"HENAGLIFLOZIN|SHR-3824|SHR3824";"Small molecule";"3.0";"454.88";"";"";"1.50";"108.61";"7";"4";"0";"6";"N";"0.52";"11.98";"None";"2.46";"2.46";"2";"MOL";"0";"31";"7";"4";"0";"454.1195";"0.45";"NEUTRAL";"C22H24ClFO7";"CCOc1ccc(Cc2cc([C@@]34OC[C@@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1F";"HYTPDMFFHVZBOR-VNXMGFANSA-N"
"CHEMBL2158685";"ABC-294640";"ABC 294640|ABC-294640|ABC294640|OPAGANIB";"Small molecule";"2.0";"380.92";"12";"34";"4.89";"41.99";"2";"1";"0";"4";"N";"0.82";"None";"5.02";"4.34";"4.34";"2";"MOL";"0";"27";"3";"1";"0";"380.1655";"-1.05";"NEUTRAL";"C23H25ClN2O";"O=C(NCc1ccncc1)C12CC3CC(C1)CC(c1ccc(Cl)cc1)(C3)C2";"CAOTVXGYTWCKQE-UHFFFAOYSA-N"
"CHEMBL1567463";"CHOLINE ALFOSCERATE";"ALPHA-GLYCERYLPHOSPHORYLCHOLINE|CHOLINE ALFOSCERATE|CHOLINE ALPHOSCERATE|CHOLINE GLYCEROPHOSPHATE|GLIATILIN|GLYCEROPHOSPHOCHOLINE|L-ALPHA-GLYCERYLPHOSPHORYLCHOLINE";"Small molecule";"3.0";"257.22";"113";"274";"-1.45";"99.05";"6";"2";"0";"8";"N";"0.41";"1.86";"None";"-5.73";"-3.70";"0";"MOL";"0";"16";"7";"2";"0";"257.1028";"1.20";"ACID";"C8H20NO6P";"C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO";"SUHOQUVVVLNYQR-MRVPVSSYSA-N"
"CHEMBL1215";"PHENYLEPHRINE";"(-)-PHENYLEPHRINE|(R)-PHENYLEPHRINE|AB-101 (PHENYLEPHRINE)|Cyclomydril|Duo-Medihaler|J8.601K|M-OXEDRINE|M-SYMPATHOL|M-SYMPATOL|M-SYNEPHRINE|META-SYNEPHRINE|METASYNEPHRINE|PHENYLEPHRINE|PHENYLEPHRINE MINIMS|PHENYLEPHRINE, (R)-|Phenylephrine|R(-)-MEZATON";"Small molecule";"4.0";"167.21";"71";"677";"0.65";"52.49";"3";"3";"0";"3";"Y";"0.62";"9.07";"9.69";"-0.07";"-1.35";"1";"MOL";"0";"12";"3";"3";"0";"167.0946";"0.74";"BASE";"C9H13NO2";"CNC[C@H](O)c1cccc(O)c1";"SONNWYBIRXJNDC-VIFPVBQESA-N"
"CHEMBL1618";"CEFAMANDOLE NAFATE";"106223|CEFAMANDOLE NAFATE|CEFAMANDOLE NAFATE SODIUM|CEPHAMANDOLE NAFATE|Cefamandole Nafate sodium|Mandol|NSC-299588";"Small molecule";"4.0";"512.51";"6";"26";"-0.04";"156.61";"11";"2";"1";"9";"N";"0.28";"3.10";"None";"0.42";"-3.04";"2";"MOL";"0";"33";"12";"2";"1";"490.0729";"-0.87";"ACID";"C19H17N6NaO6S2";"Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](OC=O)c3ccccc3)[C@H]2SC1.[Na+]";"ICZOIXFFVKYXOM-YCLOEFEOSA-M"
"CHEMBL4297530";"SAROGLITAZAR";"SAROGLITAZAR";"Small molecule";"3.0";"439.58";"2";"4";"5.30";"60.69";"5";"1";"1";"11";"N";"0.41";"3.73";"None";"5.53";"2.23";"3";"MOL";"0";"31";"5";"1";"1";"439.1817";"-0.87";"ACID";"C25H29NO4S";"CCO[C@@H](Cc1ccc(OCCn2c(C)ccc2-c2ccc(SC)cc2)cc1)C(=O)O";"MRWFZSLZNUJVQW-DEOSSOPVSA-N"
"CHEMBL3301595";"DASOTRALINE";"(1R,4S)-TRANS-NORSERTRALINE|DASOTRALINE|NORSERTRALINE, (1R,4S)-TRANS-|SEP-225289";"Small molecule";"3.0";"292.21";"1";"2";"4.92";"26.02";"1";"1";"0";"1";"N";"0.79";"None";"9.52";"4.72";"2.65";"2";"MOL";"0";"19";"1";"2";"0";"291.0582";"0.05";"BASE";"C16H15Cl2N";"N[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21";"SRPXSILJHWNFMK-MEDUHNTESA-N"
"CHEMBL15891";"LINDANE";"BENZENE HEXACHLORIDE GAMMA|BENZENE HEXACHLORIDE, GAMMA|ESODERM|GAMENE|GAMMA BENZENE HEXACHLORIDE|GAMMAHEXACHLORCYCLOHEXANE|Gamma Benzene Hydrochloride|Gammallin|Gammaxene|Gexane|HEXACHLORANE|HEXICIDE|Kwell|LINDANE|LINDANUM|LOREXANE|LOREXANE NO 3|NSC-755895|QUELLADA|Scabene|gamma-Hexachlorocyclohexane";"Small molecule";"4.0";"290.83";"34";"90";"3.64";"0.00";"0";"0";"0";"0";"N";"0.60";"None";"None";"4.35";"4.35";"0";"MOL";"0";"12";"0";"0";"0";"287.8601";"0.18";"None";"C6H6Cl6";"Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl";"JLYXXMFPNIAWKQ-GNIYUCBRSA-N"
"CHEMBL1650317";"SODIUM 2,2-DIMETHYLBUTYRATE";"DIMEBUTATE SODIUM|HQK-1001|SODIUM 2,2 DIMETHYLBUTYRATE|SODIUM 2,2-DIMETHYLBUTYRATE";"Small molecule";"2.0";"138.14";"1";"1";"1.51";"37.30";"1";"1";"0";"2";"Y";"0.59";"5.00";"None";"2.02";"-0.35";"0";"MOL";"0";"8";"2";"1";"0";"116.0837";"0.44";"ACID";"C6H11NaO2";"CCC(C)(C)C(=O)[O-].[Na+]";"OOPXYEYPPHJHSE-UHFFFAOYSA-M"
"CHEMBL4297596";"FULACIMSTAT";"BAY-1142524|BAY1142524|FULACIMSTAT";"Small molecule";"2.0";"487.39";"";"";"2.70";"116.44";"8";"1";"0";"3";"N";"0.48";"2.85";"None";"3.21";"-0.28";"4";"MOL";"0";"35";"9";"1";"0";"487.0991";"-0.87";"ACID";"C23H16F3N3O6";"Cn1c(=O)oc2cc(-n3cc(C(=O)O)c(=O)n([C@@H]4CCc5c4cccc5C(F)(F)F)c3=O)ccc21";"JDARDSVOVYVQST-MRXNPFEDSA-N"
"CHEMBL4071161";"TIRABRUTINIB";"GS-4059|ONO-4059|ONO-4059(FREE BASE)|TIRABRUTINIB";"Small molecule";"2.0";"454.49";"14";"48";"2.75";"108.27";"8";"1";"0";"4";"N";"0.48";"None";"3.33";"3.27";"3.27";"4";"MOL";"0";"34";"9";"2";"0";"454.1753";"-0.69";"NEUTRAL";"C25H22N6O3";"CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1";"SEJLPXCPMNSRAM-GOSISDBHSA-N"
"CHEMBL2103856";"ATOPAXAR";"ATOPAXAR|Atopaxar|E-5555|E5555|ER-172594-00";"Small molecule";"2.0";"527.64";"4";"8";"4.79";"84.32";"7";"1";"1";"9";"N";"0.47";"13.29";"6.61";"4.23";"4.17";"2";"MOL";"0";"38";"8";"1";"1";"527.2795";"-0.67";"NEUTRAL";"C29H38FN3O5";"CCOc1cc2c(c(F)c1OCC)C(=N)N(CC(=O)c1cc(N3CCOCC3)c(OC)c(C(C)(C)C)c1)C2";"QWKAUGRRIXBIPO-UHFFFAOYSA-N"
"CHEMBL1922660";"FIBOFLAPON";"AM-803|AM803|FIBOFLAPON|GSK-2190915|GSK2190915|GSK2190915B";"Small molecule";"3.0";"637.85";"19";"41";"8.98";"86.47";"7";"1";"2";"12";"N";"0.14";"4.66";"4.05";"7.92";"5.63";"5";"MOL";"0";"46";"7";"1";"2";"637.2974";"-0.80";"ACID";"C38H43N3O4S";"CCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1";"DFQGDHBGRSTTHX-UHFFFAOYSA-N"
"CHEMBL298406";"ECOPIPAM";"ECOPIPAM|SCH-39166";"Small molecule";"3.0";"313.83";"12";"52";"3.98";"23.47";"2";"1";"0";"0";"N";"0.79";"7.50";"8.52";"4.07";"3.91";"2";"MOL";"0";"22";"2";"1";"0";"313.1233";"0.52";"BASE";"C19H20ClNO";"CN1CCc2cc(Cl)c(O)cc2[C@H]2c3ccccc3CC[C@@H]21";"DMJWENQHWZZWDF-PKOBYXMFSA-N"
"CHEMBL3989901";"IODOFILTIC ACID I 123";"123I-BMIPP|BMIP-P I-123|BMIPP|BMIPP I-123|IODOFILTIC ACID (123I)|IODOFILTIC ACID I 123|IODOFILTIC ACID I-123|Zemiva";"Small molecule";"2.0";"454.43";"";"";"7.24";"37.30";"1";"1";"1";"15";"N";"0.22";"5.00";"None";"8.61";"6.23";"1";"MOL";"0";"25";"2";"1";"1";"458.1682";"0.12";"ACID";"C22H35IO2";"CC(CCCCCCCCCCCCc1ccc([123I])cc1)CC(=O)O";"NPCIWINHUDIWAV-NSYCNWAXSA-N"
"CHEMBL514800";"APREMILAST";"APREMILAST|CC-10004|CC10004|OTEZLA";"Small molecule";"4.0";"460.51";"19";"75";"2.43";"119.08";"7";"1";"0";"8";"N";"0.60";"12.98";"None";"1.31";"1.31";"2";"MOL";"0";"32";"9";"1";"0";"460.1304";"-1.10";"NEUTRAL";"C22H24N2O7S";"CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC";"IMOZEMNVLZVGJZ-QGZVFWFLSA-N"
"CHEMBL166";"MELARSOPROL";"MEL B|MELARSOPROL|RP 3854|RP-3854";"Small molecule";"3.0";"398.35";"30";"386";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"397.9965";"None";"None";"C12H15AsN6OS2";"Nc1nc(N)nc(Nc2ccc([As]3SCC(CO)S3)cc2)n1";"JCYZMTMYPZHVBF-UHFFFAOYSA-N"
"CHEMBL1615369";"DABIGATRAN ETEXILATE MESYLATE";"BIBR 1048 MS|BIBR-1048-MS|DABIGATRAN ETEXILATE MESILATE|DABIGATRAN ETEXILATE MESYLATE|Pradaxa";"Small molecule";"4.0";"723.85";"";"";"5.81";"151.53";"10";"3";"2";"15";"N";"0.06";"10.17";"3.82";"4.99";"4.99";"4";"MOL";"0";"46";"12";"3";"3";"627.3169";"-1.35";"NEUTRAL";"C35H45N7O8S";"CCCCCCOC(=O)NC(=N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1.CS(=O)(=O)O";"XETBXHPXHHOLOE-UHFFFAOYSA-N"
"CHEMBL3545125";"MIROGABALIN";"A-200-0700|A200-0700|MIROGABALIN";"Small molecule";"3.0";"209.29";"";"";"1.78";"63.32";"2";"2";"0";"4";"N";"0.69";"4.54";"9.90";"-1.28";"-1.28";"0";"MOL";"0";"15";"3";"3";"0";"209.1416";"1.46";"ZWITTERION";"C12H19NO2";"CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(=O)O";"FTBQORVNHOIASH-CKYFFXLPSA-N"
"CHEMBL1146";"CEFAMANDOLE";"CEFAMANDOLE|CEPHAMANDOLE|COMPOUND 83405|COMPOUND-83405|J01DC03";"Small molecule";"4.0";"462.51";"50";"190";"-0.23";"150.54";"10";"3";"0";"7";"N";"0.37";"3.13";"None";"0.03";"-3.43";"2";"MOL";"0";"31";"11";"3";"1";"462.0780";"-1.02";"ACID";"C18H18N6O5S2";"Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1";"OLVCFLKTBJRLHI-AXAPSJFSSA-N"
"CHEMBL900";"ORPHENADRINE";"Disipal|Invagesic|MEFENAMINE|MIALGIN|Norflex|Norgesic|ORPHENADRIN|ORPHENADRINE|Orphenadrine|Orphengesic";"Small molecule";"4.0";"269.39";"129";"352";"3.66";"12.47";"2";"0";"0";"6";"N";"0.79";"None";"8.87";"4.17";"2.69";"2";"MOL";"0";"20";"2";"0";"0";"269.1780";"-0.72";"BASE";"C18H23NO";"Cc1ccccc1C(OCCN(C)C)c1ccccc1";"QVYRGXJJSLMXQH-UHFFFAOYSA-N"
"CHEMBL45029";"MEPHOBARBITAL";"ENPHENEMAL|ISONAL|MEPHOBARBITAL|MEPHOBARBITAL CIV|METHYLPHENOBARBITAL|METHYLPHENOBARBITONE|METYLFENEMAL|Mebaral|Menta-Bal|Mephobarbital|PHEMETONE|PROMINAL";"Small molecule";"4.0";"246.27";"10";"37";"1.04";"66.48";"3";"1";"0";"2";"N";"0.79";"7.40";"None";"1.63";"1.33";"1";"MOL";"0";"18";"5";"1";"0";"246.1004";"-0.05";"NEUTRAL";"C13H14N2O3";"CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O";"ALARQZQTBTVLJV-UHFFFAOYSA-N"
"CHEMBL1197564";"NORKETOTIFEN";"N-DESMETHYLKETOTIFEN|NORKETOTIFEN";"Small molecule";"2.0";"295.41";"2";"4";"3.67";"29.10";"3";"1";"0";"0";"N";"0.80";"12.67";"9.63";"2.96";"0.77";"2";"MOL";"0";"21";"2";"1";"0";"295.1031";"0.17";"BASE";"C18H17NOS";"O=C1Cc2ccccc2C(=C2CCNCC2)c2ccsc21";"IYSYPCSSDZBWHN-UHFFFAOYSA-N"
"CHEMBL2107358";"OBATOCLAX MESYLATE";"GX-15-070MS|GX15-070MS|OBATOCLAX|OBATOCLAX MESILATE|OBATOCLAX MESYLATE";"Small molecule";"3.0";"413.50";"662";"662";"4.49";"53.17";"2";"2";"0";"3";"N";"0.73";"13.97";"4.68";"3.14";"3.14";"3";"MOL";"0";"24";"4";"2";"0";"317.1528";"-0.15";"NEUTRAL";"C21H23N3O4S";"COC1=CC(c2cc3ccccc3[nH]2)=N/C1=C\c1[nH]c(C)cc1C.CS(=O)(=O)O";"ZFKXDVMHNXPEIY-PEZBNFGJSA-N"
"CHEMBL188462";"ISPRONICLINE";"AZD-3480|AZD3480|ISPRONICLINE|Ispronicline|TC-01734|TC-1734";"Small molecule";"2.0";"234.34";"14";"20";"2.88";"34.15";"3";"1";"0";"6";"N";"0.82";"None";"10.55";"2.24";"-0.65";"1";"MOL";"0";"17";"3";"1";"0";"234.1732";"-0.32";"BASE";"C14H22N2O";"CN[C@@H](C)C/C=C/c1cncc(OC(C)C)c1";"RPCVIAXDAUMJJP-PZBABLGHSA-N"
"CHEMBL188185";"BUNAZOSIN";"BUNAZOSIN|BUNAZOSIN HYDROCHLORIDE";"Small molecule";"3.0";"373.46";"6";"11";"2.07";"93.81";"7";"1";"0";"5";"N";"0.86";"None";"7.26";"1.94";"1.71";"2";"MOL";"0";"27";"8";"2";"0";"373.2114";"-1.14";"NEUTRAL";"C19H27N5O3";"CCCC(=O)N1CCCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1";"RHLJLALHBZGAFM-UHFFFAOYSA-N"
"CHEMBL2105827";"GLYCEROL, IODINATED";"GLYCEROL, IODINATED|IODOPROPYLIDENE GLYCEROL|Organidin";"Small molecule";"4.0";"258.05";"";"";"0.54";"38.69";"3";"1";"0";"2";"Y";"0.58";"None";"None";"1.00";"1.00";"0";"MOL";"0";"10";"3";"1";"0";"257.9753";"1.64";"NEUTRAL";"C6H11IO3";"CC(I)C1OCC(CO)O1";"LTINPJMVDKPJJI-UHFFFAOYSA-N"
"CHEMBL2107073";"SANFETRINEM CILEXETIL";"GV 118819X|GV-118819X|SANFETRINEM|SANFETRINEM CILEXETIL";"Small molecule";"2.0";"451.52";"1";"1";"2.65";"111.60";"8";"1";"0";"6";"N";"0.37";"None";"None";"2.34";"2.34";"0";"MOL";"0";"32";"9";"1";"0";"451.2206";"0.76";"NEUTRAL";"C23H33NO8";"CO[C@H]1CCC[C@H]2C1=C(C(=O)OC(C)OC(=O)OC1CCCCC1)N1C(=O)[C@H]([C@@H](C)O)[C@@H]21";"QFEICXCLIGZEJB-IRVPUMQPSA-N"
"CHEMBL404519";"BEVIRIMAT";"BEVIRIMAT|MPC-4326|PA-103001|PA-457|YK-FH312";"Small molecule";"2.0";"584.84";"21";"418";"8.14";"100.90";"4";"2";"2";"6";"N";"0.24";"4.16";"None";"8.00";"2.43";"0";"MOL";"0";"42";"6";"2";"2";"584.4077";"2.69";"ACID";"C36H56O6";"C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12";"YJEJKUQEXFSVCJ-WRFMNRASSA-N"
"CHEMBL3989934";"AVADOMIDE";"AVADOMIDE|CC-122|CC122";"Small molecule";"2.0";"286.29";"2";"4";"0.26";"107.08";"6";"2";"0";"1";"N";"0.58";"11.61";"5.39";"-0.08";"-0.09";"2";"MOL";"0";"21";"7";"3";"0";"286.1066";"-0.55";"NEUTRAL";"C14H14N4O3";"Cc1nc2cccc(N)c2c(=O)n1C1CCC(=O)NC1=O";"RSNPAKAFCAAMBH-UHFFFAOYSA-N"
"CHEMBL521078";"PORFIROMYCIN";"N-METHYLMITOMYCIN C|NSC-56410|PORFIROMYCIN|U-14,743|U-14743";"Small molecule";"3.0";"348.36";"103";"141";"-1.31";"127.96";"8";"2";"0";"3";"N";"0.48";"None";"2.95";"-0.66";"-0.66";"0";"MOL";"0";"25";"9";"4";"0";"348.1434";"1.55";"NEUTRAL";"C16H20N4O5";"CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1[C@@H]2N1C";"HRHKSTOGXBBQCB-VFWICMBZSA-N"
"CHEMBL1200987";"EPROSARTAN MESYLATE";"EPROSARTAN MESILATE|EPROSARTAN MESYLATE|EPROSARTAN MONOMETHANESULFONATE|SK&F 108566-J|SK&F-108566-J|Teveten";"Small molecule";"4.0";"520.63";"3";"15";"4.74";"92.42";"5";"2";"0";"10";"N";"0.46";"3.47";"6.67";"3.75";"0.06";"3";"MOL";"0";"30";"6";"2";"0";"424.1457";"-0.86";"ACID";"C24H28N2O7S2";"CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1.CS(=O)(=O)O";"DJSLTDBPKHORNY-XMMWENQYSA-N"
"CHEMBL2103879";"GANETESPIB";"GANETESPIB|STA 9090|STA-9090";"Small molecule";"3.0";"364.41";"23";"61";"3.25";"96.07";"6";"3";"0";"3";"N";"0.52";"8.53";"None";"4.14";"4.11";"4";"MOL";"0";"27";"7";"3";"0";"364.1535";"-0.56";"NEUTRAL";"C20H20N4O3";"CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3C)c2)c(O)cc1O";"RVAQIUULWULRNW-UHFFFAOYSA-N"
"CHEMBL3334567";"SAVOLITINIB";"AZD-6094|AZD6094|HMPL-504|SAVOLITINIB|Savolitinib|VOLITINIB";"Small molecule";"3.0";"345.37";"269";"303";"1.88";"91.61";"9";"0";"0";"3";"N";"0.50";"None";"6.40";"1.07";"1.03";"5";"MOL";"0";"26";"9";"0";"0";"345.1450";"-2.19";"NEUTRAL";"C17H15N9";"C[C@@H](c1ccc2nccn2c1)n1nnc2ncc(-c3cnn(C)c3)nc21";"XYDNMOZJKOGZLS-NSHDSACASA-N"
"CHEMBL4297270";"BMS-986020";"AP-3152 FREE ACID|BMS-986020";"Small molecule";"2.0";"482.54";"19";"31";"6.74";"101.66";"5";"2";"1";"7";"N";"0.30";"4.53";"0.67";"5.95";"3.17";"4";"MOL";"0";"36";"7";"2";"1";"482.1842";"-0.56";"ACID";"C29H26N2O5";"Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1";"GQBRZBHEPUQRPL-LJQANCHMSA-N"
"CHEMBL549963";"HYDROMETHYLTHIONINE";"HYDROMETHYLTHIONINE|LEUCOMETHYLENE BLUE|LEUKOMETHYLENE BLUE|METHYLENE BLUE LEUCO FORM|METHYLENE BLUE, LEUCO|REDUCED METHYLENE BLUE";"Small molecule";"3.0";"285.42";"3";"4";"4.03";"18.51";"4";"1";"0";"2";"N";"0.77";"None";"5.25";"3.84";"3.84";"2";"MOL";"0";"20";"3";"1";"0";"285.1300";"-0.73";"NEUTRAL";"C16H19N3S";"CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2";"QTWZICCBKBYHDM-UHFFFAOYSA-N"
"CHEMBL3545186";"FONADELPAR";"FONADELPAR|NPS-005|SJP-0035";"Small molecule";"3.0";"504.53";"";"";"6.65";"85.45";"6";"1";"2";"8";"N";"0.29";"3.93";"2.73";"6.43";"3.46";"4";"MOL";"0";"35";"6";"1";"2";"504.1331";"-1.16";"ACID";"C25H23F3N2O4S";"Cc1cc2c(CCc3sc(-c4ccc(C(F)(F)F)cc4)nc3C(C)C)noc2cc1OCC(=O)O";"WWKYLBGQYALEDL-UHFFFAOYSA-N"
"CHEMBL1200438";"TIOCONAZOLE";"NSC-759169|TIOCONAZOLE|TROSYL|TZ-3|UK-20,349|UK-20349|VAGISTAT-1|Vagistat";"Small molecule";"4.0";"387.72";"28";"118";"5.86";"27.05";"4";"0";"1";"6";"N";"0.53";"None";"6.48";"5.30";"5.26";"3";"MOL";"0";"23";"3";"0";"1";"385.9814";"-1.18";"NEUTRAL";"C16H13Cl3N2OS";"Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1";"QXHHHPZILQDDPS-UHFFFAOYSA-N"
"CHEMBL4297525";"RELAMORELIN";"BIM-28131|BIM28131|RELAMORELIN";"Small molecule";"3.0";"790.99";"";"";"2.59";"199.34";"8";"8";"2";"15";"N";"0.08";"11.84";"15.70";"2.17";"-2.82";"5";"MOL";"0";"57";"13";"9";"3";"790.3625";"-0.46";"BASE";"C43H50N8O5S";"NC(=O)C1(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2csc3ccccc23)NC(=O)C2CCNCC2)CCNCC1";"KUBPNVYPKPWGRJ-LIVOIKKVSA-N"
"CHEMBL319144";"MINODRONIC ACID";"MINODRONATE|MINODRONIC ACID|NSC-725590|ONO-5920|YM 529|YM-529";"Small molecule";"3.0";"322.15";"12";"33";"-0.12";"152.59";"5";"5";"0";"4";"N";"0.49";"0.68";"6.07";"-3.49";"-6.72";"2";"MOL";"0";"20";"9";"5";"0";"322.0120";"-0.89";"ACID";"C9H12N2O7P2";"O=P(O)(O)C(O)(Cc1cnc2ccccn12)P(=O)(O)O";"VMMKGHQPQIEGSQ-UHFFFAOYSA-N"
"CHEMBL1495";"OXYPHENCYCLIMINE";"OXYPHENCYCLIMINE|Oxyphencyclimine";"Small molecule";"4.0";"344.46";"1";"1";"2.73";"62.13";"5";"1";"0";"5";"N";"0.83";"11.54";"9.27";"2.62";"0.86";"1";"MOL";"0";"25";"5";"1";"0";"344.2100";"-0.20";"BASE";"C20H28N2O3";"CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1";"DUDKAZCAISNGQN-UHFFFAOYSA-N"
"CHEMBL226267";"ARZOXIFENE";"ARZOXIFENE|LY353381";"Small molecule";"3.0";"475.61";"5";"16";"6.94";"51.16";"6";"1";"1";"8";"N";"0.30";"9.47";"8.68";"5.89";"4.85";"4";"MOL";"0";"34";"5";"1";"1";"475.1817";"-0.59";"BASE";"C28H29NO4S";"COc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1";"MCGDSOGUHLTADD-UHFFFAOYSA-N"
"CHEMBL1096885";"VALRUBICIN";"AD 32|AD-32|NSC-246131|VALRUBICIN|VALSTAR PRESERVATIVE FREE|Valstar";"Small molecule";"4.0";"723.65";"11";"35";"2.46";"215.22";"13";"5";"2";"10";"N";"0.15";"6.86";"None";"4.49";"3.92";"2";"MOL";"0";"51";"14";"5";"2";"723.2139";"1.11";"NEUTRAL";"C34H36F3NO13";"CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O";"ZOCKGBMQLCSHFP-KQRAQHLDSA-N"
"CHEMBL3183075";"NIZATIDINE";"ACINON|AXID AR|Axid|LY 139037|LY-139037|NIZATIDINE|NSC-759289|ZINGA 150|ZINGA 300";"Small molecule";"4.0";"331.47";"115";"700";"1.32";"83.33";"8";"2";"0";"10";"N";"0.38";"None";"6.54";"0.77";"0.72";"1";"MOL";"0";"21";"7";"2";"0";"331.1137";"-2.04";"NEUTRAL";"C12H21N5O2S2";"CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1";"SGXXNSQHWDMGGP-UHFFFAOYSA-N"
"CHEMBL2062264";"PHENYLEPHRINE BITARTRATE";"PHENYLEPHRINE ACID TARTRATE|PHENYLEPHRINE BITARTRATE|PHENYLEPHRINE HYDROGEN TARTRATE";"Small molecule";"4.0";"317.29";"";"";"0.65";"52.49";"3";"3";"0";"3";"Y";"0.62";"9.07";"9.69";"-0.07";"-1.35";"1";"MOL";"0";"12";"3";"3";"0";"167.0946";"0.74";"BASE";"C13H19NO8";"CNC[C@H](O)c1cccc(O)c1.O=C(O)C(O)C(O)C(=O)O";"NHKOTKKHHYKARN-FVGYRXGTSA-N"
"CHEMBL4079239";"JNJ-54175446";"JNJ-54175446";"Small molecule";"2.0";"440.79";"34";"75";"3.63";"76.80";"6";"0";"0";"2";"N";"0.57";"None";"None";"3.46";"3.46";"3";"MOL";"0";"30";"7";"0";"0";"440.0775";"-1.58";"NEUTRAL";"C18H13ClF4N6O";"C[C@@H]1c2nnn(-c3ncc(F)cn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl";"CWFVVQFVGMFTBD-SECBINFHSA-N"
"CHEMBL28333";"MEDAZEPAM";"MEDAZEPAM|NOBRIUM|PAMNACE";"Small molecule";"4.0";"270.76";"9";"20";"3.63";"15.60";"2";"0";"0";"1";"N";"0.77";"None";"6.90";"4.21";"4.09";"2";"MOL";"0";"19";"2";"0";"0";"270.0924";"-0.62";"NEUTRAL";"C16H15ClN2";"CN1CCN=C(c2ccccc2)c2cc(Cl)ccc21";"YLCXGBZIZBEVPZ-UHFFFAOYSA-N"
"CHEMBL4297287";"HT-0712";"BLX-028914|HT-0712|IPL-455903|OX-914";"Small molecule";"2.0";"393.53";"2";"4";"4.79";"47.56";"3";"1";"0";"6";"N";"0.77";"None";"None";"5.04";"5.04";"2";"MOL";"0";"29";"4";"1";"0";"393.2304";"0.40";"NEUTRAL";"C25H31NO3";"COc1ccc([C@H]2CNC(=O)[C@H](Cc3cccc(C)c3)C2)cc1OC1CCCC1";"ABEJDMOBAFLQNJ-NHCUHLMSSA-N"
"CHEMBL2018096";"IPRAGLIFLOZIN";"ASP-1941|IPRAGLIFLOZIN";"Small molecule";"3.0";"404.46";"8";"38";"2.15";"90.15";"6";"4";"0";"4";"N";"0.54";"12.57";"None";"2.46";"2.46";"3";"MOL";"0";"28";"5";"4";"0";"404.1094";"0.19";"NEUTRAL";"C21H21FO5S";"OC[C@H]1O[C@@H](c2ccc(F)c(Cc3cc4ccccc4s3)c2)[C@H](O)[C@@H](O)[C@@H]1O";"AHFWIQIYAXSLBA-RQXATKFSSA-N"
"CHEMBL1950649";"APADENOSON";"APADENOSON|Apadenoson|BMS-068645|BMS068645|Stedivaze";"Small molecule";"3.0";"486.53";"6";"11";"-0.12";"174.71";"11";"4";"1";"5";"N";"0.33";"12.39";"3.96";"0.89";"0.89";"2";"MOL";"0";"35";"12";"5";"1";"486.2227";"0.34";"NEUTRAL";"C23H30N6O6";"CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CC[C@H]4CC[C@H](C(=O)OC)CC4)nc32)[C@H](O)[C@@H]1O";"FLEVIENZILQUKB-XTWQNQIISA-N"
"CHEMBL1200962";"CEFEPIME HYDROCHLORIDE";"BMY-28142 2HCL.H20|BMY-28142 2HCL.H2O|BMY-28142 DIHYDROCHLORIDE MONOHYDRATE|CEFEPIME (AS HYDROCHLORIDE)|CEFEPIME DIHYDROCHLORIDE HYDRATE|CEFEPIME HCL|CEFEPIME HYDROCHLORIDE|CEFEPIME HYDROCHLORIDE MONOHYDRATE|Cefepime hydrochloride (arginine formulation)|MAXIPIME|NSC-760051";"Small molecule";"4.0";"571.51";"4";"11";"-1.28";"150.04";"10";"2";"0";"7";"N";"0.21";"2.82";"3.62";"-4.22";"-3.45";"1";"MOL";"0";"32";"11";"3";"1";"480.1250";"-0.11";"ACID";"C19H28Cl2N6O6S2";"CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1.Cl.O.[Cl-]";"LRAJHPGSGBRUJN-OMIVUECESA-N"
"CHEMBL1201287";"DEXBROMPHENIRAMINE";"BROMPHENIRAMINE D-FORM|BROMPHENIRAMINE, (S)-|DEXBROMPHENIRAMINE|Dexbrompheniramine";"Small molecule";"4.0";"319.25";"11";"13";"3.93";"16.13";"2";"0";"0";"5";"N";"0.83";"None";"9.48";"3.75";"1.68";"2";"MOL";"0";"19";"2";"0";"0";"318.0732";"-1.24";"BASE";"C16H19BrN2";"CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1";"ZDIGNSYAACHWNL-HNNXBMFYSA-N"
"CHEMBL310671";"SACCHARIN";"BENZOSULFINIDE|E-954(I)|E954|GLUSIDE|INS NO.954(I)|INS-954(I)|NSC-5349|SACCHARIN|SACCHARINUM|Sweeta";"Small molecule";"3.0";"183.19";"54";"277";"0.12";"63.24";"3";"1";"0";"0";"N";"0.62";"1.94";"None";"0.45";"-0.49";"1";"MOL";"0";"12";"4";"1";"0";"182.9990";"-0.98";"ACID";"C7H5NO3S";"O=C1NS(=O)(=O)c2ccccc21";"CVHZOJJKTDOEJC-UHFFFAOYSA-N"
"CHEMBL4297259";"ALT-2074";"ALT-2074|BXT-51072|SYI 2074|SYI-2074";"Small molecule";"2.0";"226.18";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"227.0213";"None";"None";"C10H13NSe";"CC1(C)CN[Se]c2ccccc21";"FXRYWOJYVGJZLE-UHFFFAOYSA-N"
"CHEMBL4297460";"DOVRAMILAST";"CC-11050|DOVRAMILAST";"Small molecule";"2.0";"472.56";"";"";"3.18";"102.01";"6";"1";"0";"9";"N";"0.60";"12.84";"None";"2.20";"2.20";"2";"MOL";"0";"33";"8";"1";"0";"472.1668";"-1.20";"NEUTRAL";"C24H28N2O6S";"CCOc1cc([C@@H](CS(C)(=O)=O)N2Cc3cccc(NC(=O)C4CC4)c3C2=O)ccc1OC";"QDZOBXFRIVOQBR-LJQANCHMSA-N"
"CHEMBL843";"ROSIGLITAZONE MALEATE";"Avandia|BRL-49653|BRL-49653-C|BRL-49653C|NSC-717764|ROSIGLITAZONE MALEATE|ROSIGLITZAZONE MALEATE";"Small molecule";"4.0";"473.51";"25";"1412";"2.49";"71.53";"6";"1";"0";"7";"N";"0.82";"6.84";"6.23";"2.45";"2.21";"2";"MOL";"0";"25";"6";"1";"0";"357.1147";"-0.93";"NEUTRAL";"C22H23N3O7S";"CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O";"SUFUKZSWUHZXAV-BTJKTKAUSA-N"
"CHEMBL1200613";"TOLMETIN SODIUM";"MCN-2559-21-98|NSC-757341|SODIUM TOLMETIN|TOLECTIN 600|TOLECTIN DS|TOLMETIN SODIUM|TOLMETIN SODIUM ANHYDROUS|TOLMETIN SODIUM DIHYDRATE|TOLMETIN SODIUM SALT DIHYDRATE|Tolectin";"Small molecule";"4.0";"279.27";"6";"9";"2.19";"59.30";"3";"1";"0";"4";"N";"0.85";"3.93";"None";"2.73";"-0.47";"2";"MOL";"0";"19";"4";"1";"0";"257.1052";"-0.60";"ACID";"C15H14NNaO3";"Cc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1.[Na+]";"QGUALMNFRILWRA-UHFFFAOYSA-M"
"CHEMBL3099695";"OSILODROSTAT";"LCI-699|LCI-699-NX|LCI699|LCI699-NX|OSILODROSTAT";"Small molecule";"4.0";"227.24";"17";"85";"2.43";"41.61";"3";"0";"0";"1";"Y";"0.75";"None";"6.85";"2.11";"2.03";"2";"MOL";"0";"17";"3";"0";"0";"227.0859";"-1.10";"NEUTRAL";"C13H10FN3";"N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1";"USUZGMWDZDXMDG-CYBMUJFWSA-N"
"CHEMBL539843";"VAPITADINE DIHYDROCHLORIDE";"Hivenyl|R-129160|R129160|Vapitadine Dihydrochloride";"Small molecule";"2.0";"369.30";"5";"31";"1.21";"72.94";"4";"2";"0";"1";"N";"0.83";"13.89";"9.96";"0.81";"-1.67";"2";"MOL";"0";"22";"5";"3";"0";"296.1637";"-0.17";"BASE";"C17H22Cl2N4O";"Cl.Cl.NC(=O)c1cnc2n1CCc1ccccc1C21CCNCC1";"BOYLPLUVCXUHDJ-UHFFFAOYSA-N"
"CHEMBL1133";"OXYBUTYNIN CHLORIDE";"5058|DITROPAN XL|Ditropan|GELNIQUE|MJ 4309-1|MJ-4309-1|NSC-759108|OXYBUTYNIN CHLORIDE|OXYBUTYNIN HYDROCHLORIDE|POLLAKISU|TROPAX";"Small molecule";"4.0";"393.96";"38";"122";"3.34";"49.77";"4";"1";"0";"7";"N";"0.60";"11.53";"8.77";"4.44";"3.06";"1";"MOL";"0";"26";"4";"1";"0";"357.2304";"-0.42";"BASE";"C22H32ClNO3";"CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1.Cl";"SWIJYDAEGSIQPZ-UHFFFAOYSA-N"
"CHEMBL282121";"MEBEVERINE";"ARLUY|MEBEVERINE";"Small molecule";"4.0";"429.56";"9";"14";"4.60";"57.23";"6";"0";"0";"13";"N";"0.34";"None";"10.31";"4.89";"2.08";"2";"MOL";"0";"31";"6";"0";"0";"429.2515";"-0.60";"BASE";"C25H35NO5";"CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc1ccc(OC)cc1";"VYVKHNNGDFVQGA-UHFFFAOYSA-N"
"CHEMBL452461";"PERZINFOTEL";"EAA-090|PERZINFOTEL";"Small molecule";"2.0";"260.19";"13";"40";"-0.92";"106.94";"5";"3";"0";"3";"N";"0.48";"1.79";"None";"-2.21";"-4.57";"1";"MOL";"0";"17";"7";"3";"0";"260.0562";"0.17";"ACID";"C9H13N2O5P";"O=c1c2c(c1=O)N(CCP(=O)(O)O)CCCN2";"BDABGOLMYNHHTR-UHFFFAOYSA-N"
"CHEMBL1763";"HYDROFLUMETHIAZIDE";"Diucardin|HYDRENOX|HYDROFLUMETHIAZIDE|Hydroflumethiazide|NSC-44627|Saluron";"Small molecule";"4.0";"331.30";"34";"81";"0.01";"118.36";"5";"3";"0";"1";"N";"0.67";"9.07";"None";"-0.30";"-0.31";"1";"MOL";"0";"20";"7";"4";"0";"330.9908";"-1.04";"NEUTRAL";"C8H8F3N3O4S2";"NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O";"DMDGGSIALPNSEE-UHFFFAOYSA-N"
"CHEMBL1697766";"PERAZINE";"PERAZINE|Perazine";"Small molecule";"3.0";"339.51";"12";"48";"3.93";"9.72";"4";"0";"0";"4";"N";"0.83";"None";"8.01";"3.78";"3.08";"2";"MOL";"0";"24";"3";"0";"0";"339.1769";"-1.19";"NEUTRAL";"C20H25N3S";"CN1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1";"WEYVCQFUGFRXOM-UHFFFAOYSA-N"
"CHEMBL361812";"RAMATROBAN";"BAY U 3405|BAY-U-3405|BAYNAS|EN 137774|EN-137774|RAMATROBAN";"Small molecule";"2.0";"416.47";"51";"144";"3.09";"88.40";"4";"2";"0";"6";"N";"0.65";"4.39";"None";"3.30";"0.41";"3";"MOL";"0";"29";"6";"2";"0";"416.1206";"-1.31";"ACID";"C21H21FN2O4S";"O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2";"LDXDSHIEDAPSSA-OAHLLOKOSA-N"
"CHEMBL2106119";"CALCIUM GLUCONATE";"CALCAREA GLUCONICA|CALCII GLUCONAS|CALCIUM D-GLUCONATE MONOHYDRATE|CALCIUM DI-GLUCONATE|CALCIUM GLUCONATE|CALCIUM GLUCONATE ANHYDROUS|CALCIUM GLUCONATE HYDRATE|CALCIUM GLUCONATE IN SODIUM CHLORIDE|CALCIUM GLUCONATE MONOHYDRATE|CALCIUM GLUCONATE, ANHYDROUS|Calglucon|E-578|H-F ANTIDOTE|INS NO.578|INS-578|NSC-744619";"Small molecule";"4.0";"430.37";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"430.0635";"None";"None";"C12H22CaO14";"O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Ca+2]";"NEEHYRZPVYRGPP-IYEMJOQQSA-L"
"CHEMBL1697843";"METILDIGOXIN";".BETA.-METHYLDIGOXIN|4'''-.BETA.-METHYLDIGOXIN|4'''-O-METHYLDIGOXIN|DIGOXIN, 4'''-O-METHYL-|LANIRAPID|LANITOP|MEDIGOXIN|METHYLDIGOXIN|METHYLDIGOXIN, BETA|METILDIGOXIN";"Small molecule";"4.0";"794.98";"3";"5";"2.87";"192.06";"14";"5";"2";"8";"N";"0.18";"7.15";"None";"3.01";"2.57";"0";"MOL";"0";"56";"14";"5";"2";"794.4453";"2.16";"NEUTRAL";"C42H66O14";"CO[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@@H]1C";"IYJMSDVSVHDVGT-PEQKVOOWSA-N"
"CHEMBL4073443";"TOMIVOSERTIB";"EFT 508|EFT-508|EFT508|TOMIVOSERTIB|eFT508";"Small molecule";"2.0";"340.39";"37";"98";"1.63";"114.93";"7";"3";"0";"2";"N";"0.77";"10.84";"6.35";"0.82";"0.79";"2";"MOL";"0";"25";"8";"4";"0";"340.1648";"-0.36";"NEUTRAL";"C17H20N6O2";"Cc1cc(Nc2cc(N)ncn2)c(=O)n2c1C(=O)NC21CCCCC1";"HKTBYUWLRDZAJK-UHFFFAOYSA-N"
"CHEMBL908";"CHLORPROTHIXENE";"CHLORPROTHIXENE|N-714|N-714RO 4-0403|NSC-18720|RO 4-0403|RO-4-0403|RO-40403|TRUXAL|Taractan";"Small molecule";"4.0";"315.87";"44";"92";"5.19";"3.24";"2";"0";"1";"3";"N";"0.65";"None";"9.76";"5.07";"2.73";"2";"MOL";"0";"21";"1";"0";"1";"315.0848";"-0.83";"BASE";"C18H18ClNS";"CN(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21";"WSPOMRSOLSGNFJ-AUWJEWJLSA-N"
"CHEMBL1198855";"RONACALERET";"RONACALERET|Ronacaleret|SB-751689";"Small molecule";"2.0";"447.52";"7";"9";"3.90";"78.79";"4";"3";"0";"11";"N";"0.49";"3.23";"9.96";"2.21";"2.21";"2";"MOL";"0";"32";"5";"3";"0";"447.2221";"-0.39";"ZWITTERION";"C25H31F2NO4";"CC(C)(CC1Cc2ccccc2C1)NC[C@@H](O)COc1cc(CCC(=O)O)cc(F)c1F";"FQJISUPNMFRIFZ-HXUWFJFHSA-N"
"CHEMBL450895";"NYSTATIN";"BARSTATIN 100|CANDEX|INFESTAT|KOROSTATIN|L-NYSTATIN|MIKOSTATIN|MULTILIND|MYKINAC|Myco 20|Mycostatin|NILSTAT|NSC-150817|NYSERT|NYSPES|NYSTAFORM|NYSTAN TRIPLE PACK|NYSTATIN|NYSTATINUM|NYSTAVESCENT|NYSTEX|NYSTOP|TERRASTATIN|TINADERM M";"Small molecule";"4.0";"926.11";"274";"2057";"0.94";"319.61";"17";"12";"3";"3";"N";"0.18";"3.72";"9.11";"-1.94";"-1.94";"0";"MOL";"0";"65";"18";"13";"3";"925.5035";"1.80";"ZWITTERION";"C47H75NO17";"C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/CC/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O";"VQOXZBDYSJBXMA-NQTDYLQESA-N"
"CHEMBL2146108";"LETEPRINIM POTASSIUM";"AIT-082|LETEPRINIM POTASSIUM|LETEPRINIM POTASSIUM SALT|Neotrofin";"Small molecule";"2.0";"365.39";"";"";"0.85";"129.97";"6";"3";"0";"5";"N";"0.64";"4.16";"0.83";"0.11";"-2.96";"3";"MOL";"0";"24";"9";"3";"0";"327.0968";"-1.33";"ACID";"C15H12KN5O4";"O=C(CCn1cnc2c(=O)[nH]cnc21)Nc1ccc(C(=O)[O-])cc1.[K+]";"MICLTPPSCUXHJT-UHFFFAOYSA-M"
"CHEMBL376488";"BEDAQUILINE";"BEDAQUILINE|R-207910|R207910|SIRTURO|TMC-207|TMC207";"Small molecule";"4.0";"555.52";"62";"504";"7.13";"45.59";"4";"1";"2";"8";"N";"0.22";"13.61";"8.91";"7.13";"5.61";"5";"MOL";"0";"37";"4";"1";"2";"554.1569";"-0.55";"BASE";"C32H31BrN2O2";"COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12";"QUIJNHUBAXPXFS-XLJNKUFUSA-N"
"CHEMBL118218";"IROFULVEN";"(HYDROXYMETHYL)ACYLFULVENE|6-HYDROXYMETHYLACYLFULVENE|IROFULVEN|LP-100|MGI 114|MGI-114|NSC-683863";"Small molecule";"3.0";"246.31";"63";"133";"1.67";"57.53";"3";"2";"0";"1";"Y";"0.74";"12.77";"None";"0.67";"0.67";"0";"MOL";"0";"18";"3";"2";"0";"246.1256";"3.07";"NEUTRAL";"C15H18O3";"CC1=C(CO)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1";"NICJCIQSJJKZAH-AWEZNQCLSA-N"
"CHEMBL2107549";"BINDARIT";"AF 2838|AF-2838|BINDARIT";"Small molecule";"2.0";"324.38";"3";"5";"3.46";"64.35";"4";"1";"0";"6";"N";"0.75";"3.76";"0.36";"3.58";"0.30";"3";"MOL";"0";"24";"5";"1";"0";"324.1474";"-0.77";"ACID";"C19H20N2O3";"CC(C)(OCc1nn(Cc2ccccc2)c2ccccc12)C(=O)O";"MTHORRSSURHQPZ-UHFFFAOYSA-N"
"CHEMBL3137301";"SACUBITRIL";"AHU-377|AHU377|SACUBITRIL";"Small molecule";"4.0";"411.50";"3";"8";"3.84";"92.70";"4";"2";"0";"11";"N";"0.55";"4.18";"None";"3.79";"0.74";"2";"MOL";"0";"30";"6";"2";"0";"411.2046";"0.05";"ACID";"C24H29NO5";"CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O";"PYNXFZCZUAOOQC-UTKZUKDTSA-N"
"CHEMBL4650310";"IP-2018";"IP-2018|IP2018";"Small molecule";"2.0";"271.32";"";"";"2.45";"51.47";"4";"1";"0";"2";"N";"0.85";"None";"10.82";"1.79";"-1.22";"2";"MOL";"0";"20";"4";"1";"0";"271.1208";"0.93";"BASE";"C16H17NO3";"O=c1ccc2ccc(O[C@@H]3C[C@H]4CC[C@@H](C3)N4)cc2o1";"PGUDASZQLOAZRX-DABQJJPHSA-N"
"CHEMBL3545063";"OSIMERTINIB MESYLATE";"AZD-9291 MESYLATE|AZD9291 mesylate|MERELETINIB MESILATE|MERELETINIB MESYLATE|OSIMERTINIB MESILATE|OSIMERTINIB MESYLATE|TAGRISSO";"Small molecule";"4.0";"595.73";"";"";"4.51";"87.55";"8";"2";"0";"10";"N";"0.31";"13.64";"8.87";"4.49";"3.01";"4";"MOL";"0";"37";"9";"2";"0";"499.2696";"-1.11";"BASE";"C29H37N7O5S";"C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.CS(=O)(=O)O";"FUKSNUHSJBTCFJ-UHFFFAOYSA-N"
"CHEMBL2355333";"ZIMELDINE HYDROCHLORIDE";"H 102/09 HYDROCHLORIDE|ZIMELDINE HCL|ZIMELDINE HYDROCHLORIDE|ZIMELIDINE HYDROCHLORIDE";"Small molecule";"4.0";"408.17";"4";"16";"3.84";"16.13";"2";"0";"0";"4";"N";"0.85";"None";"8.62";"3.51";"2.27";"2";"MOL";"0";"19";"2";"0";"0";"316.0575";"-0.70";"BASE";"C16H21BrCl2N2O";"CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1.Cl.Cl.O";"WFUAVXYXJOQWAZ-GVKRCPFFSA-N"
"CHEMBL1717";"TICLOPIDINE HYDROCHLORIDE";"4-C-32|53-32C|IPATON|NSC-759165|TICLOPIDINE HCL|TICLOPIDINE HYDROCHLORIDE|TIKLID|Ticlid";"Small molecule";"4.0";"300.25";"37";"47";"3.96";"3.24";"2";"0";"0";"2";"N";"0.79";"None";"6.94";"4.20";"4.07";"2";"MOL";"0";"17";"1";"0";"0";"263.0535";"-2.47";"NEUTRAL";"C14H15Cl2NS";"Cl.Clc1ccccc1CN1CCc2sccc2C1";"MTKNGOHFNXIVOS-UHFFFAOYSA-N"
"CHEMBL4297439";"T-2000";"T-2000|T2000";"Small molecule";"2.0";"368.39";"";"";"1.97";"76.15";"5";"0";"0";"6";"N";"0.73";"None";"None";"2.67";"2.67";"2";"MOL";"0";"27";"7";"0";"0";"368.1372";"-0.33";"NEUTRAL";"C20H20N2O5";"COCN1C(=O)N(COC)C(=O)C(c2ccccc2)(c2ccccc2)C1=O";"RRFBTKHQZRCRSS-UHFFFAOYSA-N"
"CHEMBL4297655";"GLYCERYL TRIERUCATE";"13-DOCOSENOIN, TRI-, (Z,Z,Z)-|ERUCIC ACID TRIGLYCERIDE|ERUCIN, TRI-|GLYCEROL TRIERUCATE|GLYCERYL TRIERUCATE|TRI(Z-13-DOCOSENOYL)GLYCEROL|TRIERUCIN";"Small molecule";"2.0";"1053.78";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1052.9711";"None";"None";"C69H128O6";"CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC";"XDSPGKDYYRNYJI-IUPFWZBJSA-N"
"CHEMBL2111112";"VERNAKALANT";"VERNAKALANT";"Small molecule";"4.0";"349.47";"2";"6";"2.64";"51.16";"5";"1";"0";"7";"N";"0.82";"None";"9.65";"2.51";"0.28";"1";"MOL";"0";"25";"5";"1";"0";"349.2253";"0.58";"BASE";"C20H31NO4";"COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC";"VBHQKCBVWWUUKN-KZNAEPCWSA-N"
"CHEMBL1614652";"REPINOTAN";"REPINOTAN";"Small molecule";"2.0";"400.50";"3";"10";"2.59";"75.71";"5";"1";"0";"7";"N";"0.72";"None";"9.63";"3.07";"0.88";"2";"MOL";"0";"28";"6";"1";"0";"400.1457";"-0.72";"BASE";"C21H24N2O4S";"O=C1c2ccccc2S(=O)(=O)N1CCCCNC[C@H]1CCc2ccccc2O1";"YGYBFMRFXNDIPO-QGZVFWFLSA-N"
"CHEMBL1201245";"BROMODIPHENHYDRAMINE";"4-BROMODIPHEN HYDRAMINE|BROMAZINE|Bromodiphenhydramine|DESEROL|HISTABROMAMINE|NEO-BENADRYL";"Small molecule";"4.0";"334.26";"2";"25";"4.12";"12.47";"2";"0";"0";"6";"N";"0.79";"None";"8.87";"4.42";"2.94";"2";"MOL";"0";"20";"2";"0";"0";"333.0728";"-0.71";"BASE";"C17H20BrNO";"CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1";"NUNIWXHYABYXKF-UHFFFAOYSA-N"
"CHEMBL612";"DEXTROAMPHETAMINE";"AMFETAMINE, (S)-|AMPHETAMINE, D-|D-AMPHETAMINE|DEXAMFETAMINE|DEXAMPHETAMINE|DEXIDRINE|DEXTROAMPHETAMINE|DEXTROAMPHETAMINE RESIN COMPLEX|Dexampex|Dexamphetamine|Dexedrine|Dextrostat|Ferndex|NSC-73713|XELSTRYM";"Small molecule";"4.0";"135.21";"28";"115";"1.58";"26.02";"1";"1";"0";"2";"Y";"0.65";"None";"10.01";"1.80";"-0.67";"1";"MOL";"0";"10";"1";"2";"0";"135.1048";"-0.02";"BASE";"C9H13N";"C[C@H](N)Cc1ccccc1";"KWTSXDURSIMDCE-QMMMGPOBSA-N"
"CHEMBL4297254";"552-02";"552-02|GS-9411|PS-552-02";"Small molecule";"2.0";"548.02";"";"";"0.09";"194.99";"8";"6";"1";"10";"N";"0.16";"13.62";"7.48";"0.81";"0.48";"2";"MOL";"0";"31";"11";"9";"2";"451.1735";"-0.24";"NEUTRAL";"C20H30ClN7O7S";"CS(=O)(=O)O.N=C(NCCCCc1ccc(OCC(O)CO)cc1)NC(=O)c1nc(Cl)c(N)nc1N";"ZYOATBKPEFZNGP-UHFFFAOYSA-N"
"CHEMBL4594417";"GT-0918";"GT-0918|PROXALUTAMIDE|PRUXELUTAMIDE";"Small molecule";"3.0";"517.51";"";"";"5.19";"86.26";"6";"0";"2";"6";"N";"0.33";"None";"4.73";"4.53";"4.52";"3";"MOL";"0";"36";"7";"0";"2";"517.1196";"-0.96";"NEUTRAL";"C24H19F4N5O2S";"CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2F)C(=S)N1c1ccc(CCCc2ncco2)nc1";"KCBJGVDOSBKVKP-UHFFFAOYSA-N"
"CHEMBL2105659";"VARESPLADIB METHYL";"A-002|LY-333013|LY333013|S-3013|VARESPLADIB METHYL|VARESPLADIB METHYL ESTER";"Small molecule";"3.0";"394.43";"1";"2";"2.47";"100.62";"6";"1";"0";"8";"N";"0.36";"13.79";"None";"2.92";"2.92";"3";"MOL";"0";"29";"7";"2";"0";"394.1529";"-0.75";"NEUTRAL";"C22H22N2O5";"CCc1c(C(=O)C(N)=O)c2c(OCC(=O)OC)cccc2n1Cc1ccccc1";"VJYDOJXJUCJUHL-UHFFFAOYSA-N"
"CHEMBL4594394";"MAGNESIUM OXYBATE";"MAGNESIUM OXYBATE|OXYBATE MAGNESIUM";"Small molecule";"4.0";"230.50";"";"";"-0.16";"57.53";"2";"2";"0";"3";"Y";"0.52";"4.44";"None";"-0.51";"-3.37";"0";"MOL";"0";"7";"3";"2";"0";"104.0473";"1.11";"ACID";"C8H14MgO6";"O=C([O-])CCCO.O=C([O-])CCCO.[Mg+2]";"QWZIZKOBUUSCLO-UHFFFAOYSA-L"
"CHEMBL2105721";"NIVOCASAN";"GS-9450|LB-84451|LB84451|NIVOCASAN";"Small molecule";"2.0";"415.42";"";"";"1.84";"110.11";"7";"2";"0";"5";"N";"0.72";"10.29";"2.87";"2.26";"2.26";"2";"MOL";"0";"30";"8";"2";"0";"415.1543";"0.31";"NEUTRAL";"C21H22FN3O5";"CC(C)[C@@]1(C(=O)N[C@H]2CC(=O)O[C@]2(O)CF)CC(c2nccc3ccccc23)=NO1";"VYFGDLGHHBUDTQ-ZLGUVYLKSA-N"
"CHEMBL427";"MECHLORETHAMINE";"CHLORETHAZINE|CHLORMETHINE|MECHLORETHAMINE|Mechlorethamine|Mustargen|NITROGEN MUSTARD (HN 2)|NSC-10107|NSC-128663|NSC-757087";"Small molecule";"4.0";"156.06";"42";"105";"1.40";"3.24";"1";"0";"0";"4";"N";"0.56";"None";"6.08";"1.52";"1.50";"0";"MOL";"0";"8";"1";"0";"0";"155.0269";"-0.71";"NEUTRAL";"C5H11Cl2N";"CN(CCCl)CCCl";"HAWPXGHAZFHHAD-UHFFFAOYSA-N"
"CHEMBL476323";"MK-0249";"MK-0249|MK0249";"Small molecule";"2.0";"431.46";"22";"53";"4.58";"47.36";"5";"0";"0";"6";"N";"0.54";"None";"9.37";"3.86";"1.89";"3";"MOL";"0";"31";"5";"0";"0";"431.1821";"-1.57";"BASE";"C23H24F3N3O2";"Cc1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1";"DDDZBLNULGDPGA-UHFFFAOYSA-N"
"CHEMBL13376";"CLOMETACIN";"C 1656|C-1656|CLOMETACIN|Clometacin|MINDOLIC ACID|R 3959|R-3959";"Small molecule";"4.0";"357.79";"5";"31";"3.93";"68.53";"4";"1";"0";"5";"N";"0.70";"3.66";"None";"3.88";"0.56";"3";"MOL";"0";"25";"5";"1";"0";"357.0768";"-0.73";"ACID";"C19H16ClNO4";"COc1ccc2c(C(=O)c3ccc(Cl)cc3)c(C)n(CC(=O)O)c2c1";"DGMZLCLHHVYDIS-UHFFFAOYSA-N"
"CHEMBL3039504";"NINTEDANIB ESYLATE";"NINTEDANIB ESILATE|NINTEDANIB ESYLATE|NINTEDANIB ETHANESULFONATE|OFEV";"Small molecule";"4.0";"649.77";"17";"63";"3.62";"94.22";"7";"2";"1";"7";"N";"0.35";"10.86";"7.23";"2.79";"2.57";"3";"MOL";"0";"40";"9";"2";"1";"539.2533";"-1.13";"NEUTRAL";"C33H39N5O7S";"CCS(=O)(=O)O.COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1";"MMMVNAGRWOJNMW-FJBFXRHMSA-N"
"CHEMBL237500";"LINAGLIPTIN";"BI 1356|BI 1356 BS|BI-1356|BI-1356-BS|BI-1356BS|BS 1356 BS|BS-1356-BS|LINAGLIPTIN|TRADJENTA|TRAJENTA|TRAZENTA";"Small molecule";"4.0";"472.55";"37";"177";"1.15";"116.86";"10";"1";"0";"4";"N";"0.44";"None";"9.86";"2.80";"0.41";"4";"MOL";"0";"35";"10";"2";"0";"472.2335";"-1.31";"BASE";"C25H28N8O2";"CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C";"LTXREWYXXSTFRX-QGZVFWFLSA-N"
"CHEMBL1200638";"DEXBROMPHENIRAMINE MALEATE";"BROMPHENIRAMINE D-FORM MALEATE|DEXBROMPHENIRAMINE MALEATE|Dexbrompheniramine fumarate|Disomer";"Small molecule";"4.0";"435.32";"19";"39";"3.93";"16.13";"2";"0";"0";"5";"N";"0.83";"None";"9.48";"3.75";"1.68";"2";"MOL";"0";"19";"2";"0";"0";"318.0732";"-1.24";"BASE";"C20H23BrN2O4";"CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O";"SRGKFVAASLQVBO-DASCVMRKSA-N"
"CHEMBL3039516";"GEMCITABINE ELAIDATE";"CO-1.01|CO-101|CP-4126|GEMCITABINE ELAIDATE";"Small molecule";"2.0";"527.65";"2";"5";"5.30";"116.67";"8";"2";"2";"18";"N";"0.15";"11.52";"None";"5.98";"5.98";"1";"MOL";"0";"37";"8";"3";"2";"527.3171";"0.96";"NEUTRAL";"C27H43F2N3O5";"CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O";"HESSNRGIEVBPRB-QDDPNBLJSA-N"
"CHEMBL1201139";"MEGESTROL ACETATE";"5071|BDH 1298|BDH-1298|CHRONOPIL|MEGACE ES|MEGESTEROL ACETATE|MEGESTROL|MEGESTROL 17.ALPHA.-ACETATE|MEGESTROL ACETATE|Megace|NSC-71423|Ovaban|SC 10363|SC-10363";"Small molecule";"4.0";"384.52";"157";"670";"4.58";"60.44";"4";"0";"0";"2";"N";"0.65";"None";"None";"3.72";"3.72";"0";"MOL";"0";"28";"4";"0";"0";"384.2301";"1.99";"NEUTRAL";"C24H32O4";"CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C";"RQZAXGRLVPAYTJ-GQFGMJRRSA-N"
"CHEMBL4594261";"FLUOROESTRADIOL F-18";"(18F)-FES|16.ALPHA.-(18F)FLUOROESTRADIOL|CERIANNA|F-18 16 ALPHA-FLUOROESTRADIOL|F-18 16-ALPHA-FLUOROESTRADIOL|F-18 FES|FES F-18|FLUOROESTRADIOL (18F)|FLUOROESTRADIOL F-18|FLUOROESTRADIOL F18|NSC-743445";"Small molecule";"4.0";"289.38";"";"";"3.56";"40.46";"2";"2";"0";"0";"N";"0.77";"10.33";"None";"3.56";"3.56";"1";"MOL";"0";"21";"2";"2";"0";"290.1682";"1.91";"NEUTRAL";"C18H23FO2";"C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H]([18F])[C@@H]2O";"KDLLNMRYZGUVMA-ZYMZXAKXSA-N"
"CHEMBL1201735";"BUPROPION HYDROBROMIDE";"APLENZIN|BUPROPION HBR|BUPROPION HYDROBROMIDE|BVF-033";"Small molecule";"4.0";"320.66";"";"";"3.30";"29.10";"2";"1";"0";"3";"N";"0.82";"None";"8.22";"3.27";"2.39";"1";"MOL";"0";"16";"2";"1";"0";"239.1077";"-0.88";"NEUTRAL";"C13H19BrClNO";"Br.CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1";"WSTCENNATOVXKQ-UHFFFAOYSA-N"
"CHEMBL3218578";"BGT-226";"BGT-226|NVP-BGT226";"Small molecule";"2.0";"534.54";"294";"305";"4.38";"77.21";"8";"1";"1";"4";"N";"0.37";"None";"8.82";"4.37";"2.94";"5";"MOL";"0";"39";"8";"1";"1";"534.1991";"-1.31";"BASE";"C28H25F3N6O2";"COc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c(=O)n4C)cn1";"BMMXYEBLEBULND-UHFFFAOYSA-N"
"CHEMBL1201322";"THONZONIUM";"THONZONIUM CATION|THONZONIUM ION|TONZONIUM";"Small molecule";"4.0";"511.82";"20";"28";"8.05";"38.25";"4";"0";"2";"22";"N";"0.12";"None";"3.12";"4.92";"4.92";"2";"MOL";"0";"37";"5";"0";"2";"511.4370";"-0.30";"NEUTRAL";"C32H55N4O+";"CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1";"IOYZYMQFUSNATM-UHFFFAOYSA-N"
"CHEMBL1201262";"DIPIVEFRIN";"DIPIVALYL EPINEPHRINE|DIPIVEFRIN|DIPIVEFRINE|DPE";"Small molecule";"4.0";"351.44";"3";"39";"2.84";"84.86";"6";"2";"0";"5";"N";"0.63";"None";"9.33";"3.71";"1.80";"1";"MOL";"0";"25";"6";"2";"0";"351.2046";"0.22";"BASE";"C19H29NO5";"CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1";"OCUJLLGVOUDECM-UHFFFAOYSA-N"
"CHEMBL4802155";"VAFIDEMSTAT";"ORY-2001|VAFIDEMSTAT";"Small molecule";"2.0";"336.40";"1";"1";"2.88";"86.20";"6";"2";"0";"7";"N";"0.69";"11.56";"7.08";"1.97";"1.80";"3";"MOL";"0";"25";"6";"3";"0";"336.1586";"-0.98";"NEUTRAL";"C19H20N4O2";"Nc1nnc(CN[C@@H]2C[C@H]2c2ccc(OCc3ccccc3)cc2)o1";"XBBRLCXCBCZIOI-DLBZAZTESA-N"
"CHEMBL1658";"RETAPAMULIN";"ALTABAX|ALTARGO|Aitabax|NSC-759885|RETAPAMULIN|SB 275833|SB-275833";"Small molecule";"4.0";"517.78";"28";"171";"5.25";"66.84";"6";"1";"2";"5";"N";"0.40";"None";"9.69";"4.37";"2.11";"0";"MOL";"0";"36";"5";"1";"2";"517.3226";"1.63";"BASE";"C30H47NO4S";"C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2C[C@H]3CC[C@@H](C2)N3C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O";"STZYTFJPGGDRJD-NHUWBDDWSA-N"
"CHEMBL915";"NEDOCROMIL SODIUM";"ALOCRIL|FPL 59002KP|FPL-59002KP|NEDOCROMIL DISODIUM SALT|NEDOCROMIL SODIUM|RAPITIL|TAYLED|TILARIN|Tilade";"Small molecule";"4.0";"415.31";"4";"24";"2.48";"126.81";"6";"2";"0";"5";"N";"0.66";"2.06";"None";"2.50";"-4.52";"3";"MOL";"0";"27";"8";"2";"0";"371.1005";"-0.05";"ACID";"C19H15NNa2O7";"CCCc1c2oc(C(=O)[O-])cc(=O)c2cc2c(=O)cc(C(=O)[O-])n(CC)c12.[Na+].[Na+]";"JQEKDNLKIVGXAU-UHFFFAOYSA-L"
"CHEMBL114551";"GW-274150";"GW-274150|GW274150";"Small molecule";"2.0";"219.31";"8";"25";"0.11";"99.20";"4";"4";"0";"7";"N";"0.28";"2.15";"12.60";"-2.71";"-4.74";"0";"MOL";"0";"14";"5";"5";"0";"219.1041";"0.42";"ZWITTERION";"C8H17N3O2S";"CC(=N)NCCSCC[C@H](N)C(=O)O";"MOLOJNHYNHBPCW-ZETCQYMHSA-N"
"CHEMBL1789941";"RUXOLITINIB";"INC-424|INC424|INCB-018424|INCB-18424|INCB018424|JAKAVI|RUXOLITINIB";"Small molecule";"4.0";"306.37";"516";"1030";"3.47";"83.18";"5";"1";"0";"4";"N";"0.80";"13.89";"3.91";"2.48";"2.48";"3";"MOL";"0";"23";"6";"1";"0";"306.1593";"-0.90";"NEUTRAL";"C17H18N6";"N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1";"HFNKQEVNSGCOJV-OAHLLOKOSA-N"
"CHEMBL4297495";"IOPOFOSINE I 131";"131I-CLR1404|131I-NM-404|CLR 131|CLR-131|CLR-1404 I-131|CLR131|I-131-CLR1404|IOPOFOSINE (131I)|IOPOFOSINE I 131|IOPOFOSINE I-131|NM-404 I-131";"Small molecule";"2.0";"641.63";"";"";"8.28";"58.59";"4";"0";"2";"24";"N";"0.05";"1.88";"None";"5.65";"7.67";"1";"MOL";"0";"36";"5";"0";"2";"637.2757";"0.06";"ACID";"C29H53INO4P";"C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCCCCCCCc1ccc([131I])cc1";"ZOAIEFWMQLYMTF-YRKXUXMHSA-N"
"CHEMBL1200866";"PERFLUBRON";"Imagent|N-PERFLUOROOCTYL BROMIDE|PERFLUBRON|PERFLUOROCAPRYLYL BROMIDE|PERFLUOROCTYL BROMIDE|PERFLUOROOCTYLBROMIDE|PFOB";"Small molecule";"4.0";"498.96";"5";"17";"6.35";"0.00";"0";"0";"1";"6";"N";"0.30";"None";"None";"6.64";"6.64";"0";"MOL";"0";"26";"0";"0";"1";"497.8912";"-0.30";"None";"C8BrF17";"FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br";"WTWWXOGTJWMJHI-UHFFFAOYSA-N"
"CHEMBL30";"CIMETIDINE";"ACID-EZE|ACILOC|ACINIL|ACITAK 200|ACITAK 400|ACITAK 800|BRUMETIDINA|Brumetadina|CIMAL|CIMETIDINE|CIMETIDINUM|DYSPAMET|GALENAMET|GASTROMET|KENTAMET|NSC-335308|PEPTIMAX 200|PEPTIMAX 400|PEPTIMAX 800|SKF-92334|STOMEDINE|TAGADINE|TAGAMET 100|TAGAMET HB|TAGAMET HB 200|Tagamet|ULCEDIN|ULCIMET|ULCOMEDINA|ULTEC|Valmagen|ZITA";"Small molecule";"4.0";"252.35";"273";"2797";"0.60";"88.89";"4";"3";"0";"5";"N";"0.23";"13.38";"6.91";"-0.11";"-0.22";"1";"MOL";"0";"17";"6";"3";"0";"252.1157";"-1.18";"NEUTRAL";"C10H16N6S";"CN/C(=N\CCSCc1nc[nH]c1C)NC#N";"AQIXAKUUQRKLND-UHFFFAOYSA-N"
"CHEMBL263881";"LYSERGIDE";"D-LSD|DEXTROLYSERGIC ACID DIETHYLAMIDE|LSD|LSD-25|LYSERGIC ACID DIETHYLAMIDE|LYSERGIC ACID DIETHYLAMIDE TARTRATE CI|LYSERGIDE|N,N-DIETHYLLYSERGAMIDE";"Small molecule";"2.0";"323.44";"34";"185";"2.91";"39.34";"2";"1";"0";"3";"N";"0.94";"None";"7.98";"2.28";"1.60";"2";"MOL";"0";"24";"4";"1";"0";"323.1998";"0.63";"NEUTRAL";"C20H25N3O";"CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1";"VAYOSLLFUXYJDT-RDTXWAMCSA-N"
"CHEMBL680";"CEFACLOR";"CEFACLOR|COMPOUND 99638|Ceclor|Cefaclor hydrate|Raniclor";"Small molecule";"4.0";"367.81";"88";"540";"0.62";"112.73";"5";"3";"0";"4";"N";"0.67";"2.83";"7.23";"-2.31";"-2.66";"1";"MOL";"0";"24";"7";"4";"0";"367.0394";"0.09";"ACID";"C15H14ClN3O4S";"N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1";"QYIYFLOTGYLRGG-GPCCPHFNSA-N"
"CHEMBL1395";"METHYLTESTOSTERONE";"17-METHYLTESTOSTERONE|ANDROID 10|ANDROID 25|ANDROID 5|CDB-110|L 589.372|L-589.372|L-589372|METHYLTESTOSTERONE|METHYLTESTOSTERONE CIII|Metandren|Methitest|Methyltestosterone|NSC-139965|NSC-9701|ORETON METHYL|OXANDROLONE IMPURITY, METHYLTESTOSTERONE-|Oreton|PERANDREN|PLEX HORMONE|POTENSAN FTE|RU 24400|RU-24400|TESTOVIS|Testred|U-2842|VIRILON";"Small molecule";"4.0";"302.46";"136";"2045";"4.27";"37.30";"2";"1";"0";"0";"N";"0.73";"None";"None";"3.65";"3.65";"0";"MOL";"0";"22";"2";"1";"0";"302.2246";"2.12";"NEUTRAL";"C20H30O2";"C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O";"GCKMFJBGXUYNAG-HLXURNFRSA-N"
"CHEMBL599552";"INDIGO";"AO201|C.I.73000|CI 73000|INDIGO|INDIGO BLUE|INDIGO WHOLE|INDIGOFERA ORTHOCARPA WHOLE|INDIGOFERA TINCTORIA|INDIGOFERA TINCTORIA WHOLE|INDIGOTIN|NILA WHOLE|NILI WHOLE|NILIKA WHOLE|NILINI WHOLE|NSC-8645|TRUE INDIGO WHOLE";"Small molecule";"3.0";"262.27";"29";"39";"2.81";"58.20";"4";"2";"0";"0";"N";"0.72";"12.18";"None";"2.65";"2.65";"2";"MOL";"0";"20";"4";"2";"0";"262.0742";"0.31";"NEUTRAL";"C16H10N2O2";"O=C1/C(=C2\Nc3ccccc3C2=O)Nc2ccccc21";"COHYTHOBJLSHDF-BUHFOSPRSA-N"
"CHEMBL4297319";"PHENCYNONATE HYDROCHLORIDE";"PHENCYNONATE HYDROCHLORIDE";"Small molecule";"2.0";"393.96";"";"";"3.34";"49.77";"4";"1";"0";"4";"N";"0.84";"11.54";"9.73";"3.62";"1.44";"1";"MOL";"0";"26";"4";"1";"0";"357.2304";"0.33";"BASE";"C22H32ClNO3";"CN1CC2CCCC(C1)C2OC(=O)C(O)(c1ccccc1)C1CCCC1.Cl";"AUKYHFFECJXLHI-UHFFFAOYSA-N"
"CHEMBL21333";"PRANLUKAST";"AZLAIRE|CCN 00401|CCN-00401|ONO 1078|ONO-1078|PRANLUKAST|RS 411|RS-411|SB 205312|SB-205312";"Small molecule";"3.0";"481.51";"53";"237";"4.63";"123.00";"7";"2";"0";"9";"N";"0.29";"1.73";"None";"4.44";"2.83";"5";"MOL";"0";"36";"9";"2";"0";"481.1750";"-0.89";"ACID";"C27H23N5O4";"O=C(Nc1cccc2c(=O)cc(-c3nnn[nH]3)oc12)c1ccc(OCCCCc2ccccc2)cc1";"NBQKINXMPLXUET-UHFFFAOYSA-N"
"CHEMBL2103839";"RIDAFOROLIMUS";"AP 23573|AP-23573|AP23573|DEFOROLIMUS|MK-8669|RIDAFOROLIMUS";"Small molecule";"3.0";"990.22";"291";"295";"7.74";"201.50";"14";"2";"3";"8";"N";"0.10";"9.96";"None";"7.25";"7.25";"0";"MOL";"0";"69";"15";"2";"3";"989.5629";"1.76";"NEUTRAL";"C53H84NO14P";"CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OP(C)(C)=O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C";"BUROJSBIWGDYCN-GAUTUEMISA-N"
"CHEMBL1183717";"ALMITRINE";"ALMITRINE";"Small molecule";"4.0";"477.56";"4";"23";"4.26";"69.21";"7";"2";"0";"10";"N";"0.42";"None";"8.47";"6.05";"4.97";"3";"MOL";"0";"35";"7";"2";"0";"477.2453";"-1.26";"NEUTRAL";"C26H29F2N7";"C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1";"OBDOVFRMEYHSQB-UHFFFAOYSA-N"
"CHEMBL1431";"METFORMIN";"LA-6023|METFORMIN|METFORMIN EXTENDED RELEASE|Metformin";"Small molecule";"4.0";"129.17";"732";"2821";"-1.03";"88.99";"2";"4";"0";"0";"N";"0.25";"None";"12.33";"-0.92";"-5.62";"0";"MOL";"0";"9";"5";"5";"0";"129.1014";"0.07";"BASE";"C4H11N5";"CN(C)C(=N)NC(=N)N";"XZWYZXLIPXDOLR-UHFFFAOYSA-N"
"CHEMBL568";"OXAZEPAM";"J3.308A|LEDERPAM|NSC-169448|OXAZEPAM|OXAZEPAM CIV|OXOZEPAM|SERENID FTE|Serax|TEMAZEPAM IMPURITY, OXAZEPAM-|WY-3498|Zaxopam";"Small molecule";"4.0";"286.72";"42";"237";"2.45";"61.69";"3";"2";"0";"1";"N";"0.85";"10.61";"None";"2.92";"2.92";"2";"MOL";"0";"20";"4";"2";"0";"286.0509";"-0.23";"NEUTRAL";"C15H11ClN2O2";"O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O";"ADIMAYPTOBDMTL-UHFFFAOYSA-N"
"CHEMBL1230982";"ANABASEINE";"Anabaseine";"Small molecule";"2.0";"160.22";"8";"22";"2.05";"25.25";"2";"0";"0";"1";"Y";"0.62";"None";"4.60";"1.22";"1.22";"1";"MOL";"0";"12";"2";"0";"0";"160.1000";"-0.66";"NEUTRAL";"C10H12N2";"c1cncc(C2=NCCCC2)c1";"AUBPMADJYNSPOA-UHFFFAOYSA-N"
"CHEMBL186314";"SODIUM CARBONATE";"ANHYDROUS SODIUM CARBONATE|CARBONIC ACID SODIUM SALT (1:2)|CARBONIC ACID, DISODIUM SALT|DRIED SODIUM CARBONATE|E-500(I)|E500|INS NO.500(I)|INS-500(I)|NATRUM CARBONICUM|NSC-156204|SODA ASH|SODA-ASH|SODIUM CARBONATE|SODIUM CARBONATE (ANHYDROUS)|SODIUM CARBONATE ANHYDROUS|SODIUM CARBONATE, ANHYDROUS|SODIUM SALT OF CARBONIC ACID|SOLVAY SODA";"Small molecule";"4.0";"105.99";"14";"119";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"105.9643";"None";"None";"CNa2O3";"O=C([O-])[O-].[Na+].[Na+]";"CDBYLPFSWZWCQE-UHFFFAOYSA-L"
"CHEMBL473159";"PHLOROGLUCINOL";"BENEZENE-1,3,5-TRIOL|DILOSPAN S|NSC-1572|PHLOROGLUCIN|PHLOROGLUCINOL|Phloroglucinol|SPASFON|SPASFON-LYOC|SYM-TRIHYDROXYBENZENE";"Small molecule";"4.0";"126.11";"16";"34";"0.80";"60.69";"3";"3";"0";"0";"N";"0.48";"9.13";"None";"1.06";"1.05";"1";"MOL";"0";"9";"3";"3";"0";"126.0317";"0.77";"NEUTRAL";"C6H6O3";"Oc1cc(O)cc(O)c1";"QCDYQQDYXPDABM-UHFFFAOYSA-N"
"CHEMBL1652606";"CEFTOBIPROLE MEDOCARIL";"BAL-5788|BAL-5788-001|BAL5788|BAL5788-001|CEFTOBIPROLE MEDOCARIL|CEFTOBIPROLE MEDOCARIL SODIUM|CEFTOBIPROLE MEDOCARIL SODIUM SALT|RO 65-5788|RO-65-5788|RO-655788";"Small molecule";"3.0";"690.67";"8";"10";"-0.54";"264.30";"16";"4";"2";"8";"N";"0.09";"3.19";"0.17";"-0.97";"-5.96";"2";"MOL";"0";"47";"19";"5";"2";"690.1162";"-0.36";"ACID";"C26H26N8O11S2";"Cc1oc(=O)oc1COC(=O)N1CC[C@@H](N2CC/C(=C\C3=C(C(=O)O)N4C(=O)[C@@H](NC(=O)/C(=N/O)c5nsc(N)n5)[C@H]4SC3)C2=O)C1";"HFTSMHTWUFCYMJ-FDNJTQOMSA-N"
"CHEMBL462547";"URETHANE";"CARBAMIC ACID, ETHYL ESTER|ETHYL CARBAMATE|LEUCETHANE|NSC-746|O-ETHYLURETHANE|PRACARBAMINE|URETHAN|URETHANE";"Small molecule";"4.0";"89.09";"116";"709";"0.10";"52.32";"2";"1";"0";"1";"Y";"0.50";"None";"None";"-0.05";"-0.05";"0";"MOL";"0";"6";"3";"2";"0";"89.0477";"0.07";"NEUTRAL";"C3H7NO2";"CCOC(N)=O";"JOYRKODLDBILNP-UHFFFAOYSA-N"
"CHEMBL104";"CLOTRIMAZOLE";"ABTRIM|ACTAVALL|BAY 5097|BAY-5097|CANDIDEN|CANESTEN|CANESTEN AF|CANESTEN CRM COMBI|CANESTEN INTERNAL|CANESTEN VC|CLOTRIMAZOLE|FUNGEDERM|GNF-PF-3499|GYNE-LOTRIMIN 3|GYNE-LOTRIMIN 3 COMBINATION PACK|GYNE-LOTRIMIN COMBINATION PACK|GYNIX|Gyne-lotrimin|LOTRIMIN|MASNODERM|MYCELEX-7|MYCELEX-7 COMBINATION PACK|MYCELEX-G|MYCIL GOLD|Mycelex|NSC-257473|PRIVACOM|SVT-15652|TRIMYSTEN|TRIVAGIZOLE|TRIVAGIZOLE 3";"Small molecule";"4.0";"344.85";"396";"2794";"5.38";"17.82";"2";"0";"1";"4";"N";"0.45";"None";"6.26";"5.84";"5.82";"4";"MOL";"0";"25";"2";"0";"1";"344.1080";"-0.58";"NEUTRAL";"C22H17ClN2";"Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1";"VNFPBHJOKIVQEB-UHFFFAOYSA-N"
"CHEMBL500826";"SODIUM PROPIONATE";"E281|Sodium Propionate";"Small molecule";"2.0";"96.06";"7";"18";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"96.0187";"None";"None";"C3H5NaO2";"CCC(=O)[O-].[Na+]";"JXKPEJDQGNYQSM-UHFFFAOYSA-M"
"CHEMBL1043";"DAPSONE";"ACZONE|DAPSONE|DAPSONUM|DIAMINODIPHENYLSULFONE|DIAPHENYLSULFONE|Diaphenylsulfone|J04BA02|NOVOPHONE|NSC-6091|NSC-6091D|SERVIDAPSON";"Small molecule";"4.0";"248.31";"71";"229";"1.68";"86.18";"4";"2";"0";"2";"N";"0.79";"None";"2.39";"1.27";"1.27";"2";"MOL";"0";"17";"4";"4";"0";"248.0619";"-0.74";"NEUTRAL";"C12H12N2O2S";"Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1";"MQJKPEGWNLWLTK-UHFFFAOYSA-N"
"CHEMBL1220";"TINIDAZOLE";"CP-12,574|CP-12574|FASIGIN|FASIGYN|HAISIGYN|NSC-758189|Symplotan|TINIDAZOLE|TRICOLAM|TRIMONASE|Tindamax|Trimonase";"Small molecule";"4.0";"247.28";"149";"697";"0.53";"95.10";"6";"0";"0";"5";"N";"0.56";"None";"3.28";"-0.58";"-0.58";"1";"MOL";"0";"16";"7";"0";"0";"247.0627";"-2.05";"NEUTRAL";"C8H13N3O4S";"CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C";"HJLSLZFTEKNLFI-UHFFFAOYSA-N"
"CHEMBL1200680";"SELENIUM SULFIDE";"EXSEL|LENIUM|SELEDRUFF|SELENII DISULFIDUM|SELENIUM DISULFIDE|SELENIUM SULFIDE|SELENIUM SULFIDE (SES(SUB 2))|SELENIUM SULFIDE, MICRONIZED|SELENIUM SULPHIDE (SES2)|SELENIUM SULPHIDE, MICRONIZED|Selenium sulfide|Selsun";"Small molecule";"4.0";"143.09";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"143.8607";"None";"None";"S2Se";"S=[Se]=S";"JNMWHTHYDQTDQZ-UHFFFAOYSA-N"
"CHEMBL446452";"ARUNDINE";"1,1-Bis(3'-Indolyl)Methane|3,3'-Diindolylmethane|3,3-Diindolylmethane|ARUNDINE|Diindolylmethane";"Small molecule";"3.0";"246.31";"100";"204";"4.24";"31.58";"0";"2";"0";"2";"N";"0.53";"None";"None";"4.26";"4.26";"4";"MOL";"0";"19";"2";"2";"0";"246.1157";"-0.01";"NEUTRAL";"C17H14N2";"c1ccc2c(Cc3c[nH]c4ccccc34)c[nH]c2c1";"VFTRKSBEFQDZKX-UHFFFAOYSA-N"
"CHEMBL2104708";"MELDONIUM";"MELDONIUM|MET-88|MILDRONATE|QUATERINE";"Small molecule";"2.0";"146.19";"4";"11";"-1.66";"52.16";"3";"1";"0";"4";"N";"0.38";"4.14";"None";"-1.37";"-1.78";"0";"MOL";"0";"10";"4";"1";"0";"146.1055";"-0.16";"ACID";"C6H14N2O2";"C[N+](C)(C)NCCC(=O)[O-]";"PVBQYTCFVWZSJK-UHFFFAOYSA-N"
"CHEMBL1256819";"ANTAZOLINE HYDROCHLORIDE";"ANTAZ HCL|ANTAZOLINE HCL|ANTAZOLINE HYDROCHLORIDE|R.B.C.";"Small molecule";"4.0";"301.82";"11";"30";"2.69";"27.63";"3";"1";"0";"5";"N";"0.90";"None";"9.24";"2.88";"1.13";"2";"MOL";"0";"20";"3";"1";"0";"265.1579";"-0.67";"BASE";"C17H20ClN3";"Cl.c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1";"SWKDMSRRIBZZAY-UHFFFAOYSA-N"
"CHEMBL1351474";"ACESULFAME POTASSIUM";"ACESULFAME K|ACESULFAME POTASSIUM|ACESULFAME POTASSIUM SALT|E 950|E-950|E950|INS NO.950|INS-950|NSC-760104|OTIZON|POTASSIUM ACESULFAMATE|POTASSIUM ACESULFAME|SUNETT D";"Small molecule";"3.0";"201.24";"42";"63";"-0.72";"72.47";"4";"1";"0";"0";"N";"0.51";"3.02";"None";"-0.55";"-1.49";"0";"MOL";"0";"10";"5";"1";"0";"162.9939";"0.01";"ACID";"C4H4KNO4S";"CC1=CC(=O)[N-]S(=O)(=O)O1.[K+]";"WBZFUFAFFUEMEI-UHFFFAOYSA-M"
"CHEMBL2103851";"AMUVATINIB";"AMUVATINIB|Amuvatinib|HPK 56|HPK-56|HPK56|MP 470|MP-470|MP470";"Small molecule";"2.0";"447.52";"303";"403";"3.30";"75.89";"7";"1";"0";"3";"N";"0.48";"None";"2.33";"3.52";"3.52";"4";"MOL";"0";"32";"8";"1";"0";"447.1365";"-1.19";"NEUTRAL";"C23H21N5O3S";"S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1";"FOFDIMHVKGYHRU-UHFFFAOYSA-N"
"CHEMBL411070";"GLYCOCHOLIC ACID";"CHOLYLGLYCINE|GLYCOCHOLIC ACID|Glycocholate";"Small molecule";"3.0";"465.63";"32";"68";"2.56";"127.09";"5";"5";"0";"6";"N";"0.41";"3.77";"None";"1.38";"-1.90";"0";"MOL";"0";"33";"7";"5";"0";"465.3090";"2.23";"ACID";"C26H43NO6";"C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C";"RFDAIACWWDREDC-FRVQLJSFSA-N"
"CHEMBL508102";"CARBIMAZOLE";"ATHYROMAZOLE|CARBIMAZOL HENNING|CARBIMAZOLE|NEO-MERCAZOLE 20|NEO-MERCAZOLE 5|NSC-758966";"Small molecule";"4.0";"186.24";"119";"616";"1.56";"36.16";"5";"0";"0";"1";"N";"0.62";"None";"None";"1.35";"1.35";"1";"MOL";"0";"12";"4";"0";"0";"186.0463";"-1.02";"None";"C7H10N2O2S";"CCOC(=O)n1ccn(C)c1=S";"CFOYWRHIYXMDOT-UHFFFAOYSA-N"
"CHEMBL476960";"VOGLIBOSE";"A-71100|AO-128|Basen|Glustat|VOGLIBOSE";"Small molecule";"3.0";"267.28";"16";"57";"-4.49";"153.64";"8";"8";"1";"5";"N";"0.25";"12.46";"7.66";"-4.85";"-5.30";"0";"MOL";"0";"18";"8";"8";"1";"267.1318";"1.70";"NEUTRAL";"C10H21NO7";"OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O";"FZNCGRZWXLXZSZ-CIQUZCHMSA-N"
"CHEMBL504760";"CAMPHOR";"CAMPHOR|CAMPHOR (NATURAL)|CAMPHOR (SYNTHETIC)|CAMPHOR D-FORM|CAMPHOR LAUREL|CAMPHOR LAUREL WHOLE|CAMPHOR TREE WHOLE|CAMPHOR WHOLE|CAMPHOR, D-|CAMPHOR, DL-|CAMPHOR, RACEMIC|CAMPHORA|CAMPHORA CAMPHORA|CAMPHORA OFFICINALIS WHOLE|CAMPHORA TREE|CAMPHORTREE WHOLE|CAMPHORWOOD|CINNAMOMUM CAMPHORA|CINNAMOMUM CAMPHORA WHOLE|CINNAMONUM CAMPHORA|D-CAMPHOR|DEXTROCAMPHOR|DL-CAMPHOR|FEMA NO. 2230|FEMA NO. 4513|GUM CAMPHOR|KARPURA WHOLE|LAURUS CAMPHORA|NATURAL CAMPHOR|NSC-755918|SYNTHETIC CAMPHOR|TRANS-PI-OXOCAMPHOR";"Small molecule";"4.0";"152.24";"150";"412";"2.40";"17.07";"1";"0";"0";"0";"Y";"0.52";"None";"None";"2.55";"2.55";"0";"MOL";"0";"11";"1";"0";"0";"152.1201";"2.07";"NEUTRAL";"C10H16O";"CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2";"DSSYKIVIOFKYAU-XCBNKYQSSA-N"
"CHEMBL114503";"SODIUM SELENATE";"SODIUM SELENATE|Sodium Selenate";"Small molecule";"3.0";"188.94";"18";"620";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"145.9118";"None";"None";"Na2O4Se";"O=[Se](=O)([O-])[O-].[Na+].[Na+]";"MHQOTKLEMKRJIR-UHFFFAOYSA-L"
"CHEMBL289228";"TIPIFARNIB";"NSC-702818|R-11577|R-115777|R115777|TIPIFARNIB|ZARNESTRA";"Small molecule";"3.0";"489.41";"692";"763";"5.50";"65.84";"5";"1";"1";"4";"N";"0.36";"None";"7.50";"4.69";"4.34";"5";"MOL";"0";"34";"5";"2";"1";"488.1171";"-0.73";"NEUTRAL";"C27H22Cl2N4O";"Cn1cncc1[C@@](N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C";"PLHJCIYEEKOWNM-HHHXNRCGSA-N"
"CHEMBL249837";"METHACYCLINE";"GS-2876|METACYCLINE|METHACYCLINE|MOTC";"Small molecule";"4.0";"442.42";"9";"38";"-0.44";"181.62";"9";"6";"1";"2";"N";"0.33";"2.88";"7.41";"-3.51";"-3.81";"1";"MOL";"0";"32";"10";"7";"1";"442.1376";"1.56";"ACID";"C22H22N2O8";"C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12";"MHIGBKBJSQVXNH-IWVLMIASSA-N"
"CHEMBL3989569";"IBANDRONATE SODIUM";"BM 21.0955 NA H20|BM-21.0955|BM-210955|Boniva|IBANDRONATE MONOSODIUM MONOHYDRATE|IBANDRONATE SODIUM|IBANDRONATE SODIUM HYDRATE|IBANDRONATE SODIUM MONOHYDRATE|IBANDRONIC ACID SODIUM SALT|IBANDRONIC ACID SODIUM SALT MONOHYDRATE|IBANDRONIC SODIUM MONOHYDRATE|NSC-759815";"Small molecule";"4.0";"359.23";"2";"4";"0.50";"138.53";"4";"5";"0";"9";"N";"0.31";"0.66";"9.94";"-2.48";"-4.86";"0";"MOL";"0";"19";"8";"5";"0";"319.0950";"0.01";"ZWITTERION";"C9H24NNaO8P2";"CCCCCN(C)CCC(O)(P(=O)([O-])O)P(=O)(O)O.O.[Na+]";"VBDRTGFACFYFCT-UHFFFAOYSA-M"
"CHEMBL1490";"TRIHEXYPHENIDYL";"APO-TRIHEX|NSC-12268|TRIHEXYPHENIDYL|Trihexyphenidyl";"Small molecule";"4.0";"301.47";"120";"786";"4.33";"23.47";"2";"1";"0";"5";"N";"0.87";"13.84";"9.32";"4.23";"2.32";"1";"MOL";"0";"22";"2";"1";"0";"301.2406";"-0.43";"BASE";"C20H31NO";"OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1";"HWHLPVGTWGOCJO-UHFFFAOYSA-N"
"CHEMBL3182320";"TROXERUTIN";"3',4',7-TRIS(HYDROXYETHYL)RUTIN|FLAVONOID|NSC-758937|THR|TRIOXYETHYLRUTIN|TROXERUTIN|VITAMIN P4|Z 6000|Z-6000";"Small molecule";"3.0";"742.68";"4";"6";"-2.69";"297.12";"19";"10";"3";"15";"N";"0.08";"7.14";"None";"-2.50";"-2.94";"3";"MOL";"0";"52";"19";"10";"3";"742.2320";"1.42";"NEUTRAL";"C33H42O19";"C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(OCCO)c(OCCO)c4)oc4cc(OCCO)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O";"IYVFNTXFRYQLRP-VVSTWUKXSA-N"
"CHEMBL2068725";"IPODATE CALCIUM";"CALCIUM IOPODATE|CALCIUM IPODATE|IOPODATE CALCIUM|IPODATE CALCIUM|IPODATE CALCIUM SALT|Ipodate calcium|Oragrafin Calcium";"Small molecule";"4.0";"1233.98";"";"";"3.74";"52.90";"2";"1";"1";"5";"N";"0.32";"1.99";"4.16";"3.40";"1.00";"1";"MOL";"0";"19";"4";"1";"1";"597.8111";"-0.31";"ACID";"C24H24CaI6N4O4";"CN(C)/C=N/c1c(I)cc(I)c(CCC(=O)[O-])c1I.CN(C)/C=N/c1c(I)cc(I)c(CCC(=O)[O-])c1I.[Ca+2]";"HVZGHKKROPCBDE-HZIJXFFPSA-L"
"CHEMBL1276308";"MIFEPRISTONE";"KORLYM|MIFEGYNE|MIFEPRISTONE|Mifeprex|NSC-759862|RU 38486|RU 486|RU-38486|RU-486|RU486";"Small molecule";"4.0";"429.60";"215";"1568";"5.41";"40.54";"3";"1";"1";"2";"N";"0.64";"12.87";"4.89";"5.13";"5.13";"1";"MOL";"0";"32";"3";"1";"1";"429.2668";"1.23";"NEUTRAL";"C29H35NO2";"CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C";"VKHAHZOOUSRJNA-GCNJZUOMSA-N"
"CHEMBL1200561";"DOXAZOSIN MESYLATE";"ALFADIL|CARDOZIN XL|CARDURA XL|CASCOR|COLIXIL XL|Cardura|DOXADURA|DOXAZOSIN (AS MESILATE)|DOXAZOSIN MESILATE|DOXAZOSIN MESYLATE|DOXAZOSIN METHANESULFONATE|DOXZOGEN XL|LARBEX XL|NSC-759284|OXANDOSIN XL|RAPORSIN XL|SLOCINX XL|UK-33,274-27|UK-33274-27";"Small molecule";"4.0";"547.59";"47";"116";"1.72";"112.27";"9";"1";"0";"4";"N";"0.63";"12.67";"7.24";"2.14";"1.91";"3";"MOL";"0";"33";"10";"2";"0";"451.1856";"-0.79";"NEUTRAL";"C24H29N5O8S";"COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC.CS(=O)(=O)O";"VJECBOKJABCYMF-UHFFFAOYSA-N"
"CHEMBL1200409";"LIDOCAINE HYDROCHLORIDE";"AKTEN|ALPHACAINE HYDROCHLORIDE|ANESTACON|ANHYDROUS LIDOCAINE HYDROCHLORIDE|ANODESYN|BISMODYNE|BRADOSOL PLUS|CALGEL|CO-PHENYLCAINE FTE|DENELA|DEQUASPRAY|EMLA|GERMOLOIDS|GERMOLOIDS COMPLETE|GLYDO|HEMOCANE|IGLU|INSTILLAGEL|LARYNG-O-JET KIT|LARYNGOJET|LARYNGOTRACHEAL ANESTHESIA KIT|LIDO HCL|LIDOCAINE HCL|LIDOCAINE HYDROCHLORIDE|LIDOCAINE HYDROCHLORIDE ANHYDROUS|LIDOCAINE HYDROCHLORIDE MONOHYDRATE|LIDOCAINE HYDROCHLORIDE PRESERVATIVE FREE|LIDOCAINE HYDROCHLORIDE USP|LIDOCAINE HYDROCHLORIDE VISCOUS|LIDOCAINE VISCOUS|LIDOCAINI HYDROCHLORIDUM|LIDOCATON|LIGNOCAINE (AS HYDROCHLORIDE)|LIGNOCAINE HYDROCHLORIDE|LIGNOKENT|LIGNOSPAN SPECIAL|LIGNOSTAB|LIGNOSTAB A 100|LIGNOSTAB N|LIGNOSTAB-A|LTA II KIT|Lidopen|MEDIJEL|NSC-757420|ORAGARD|PEDIATRIC LTA KIT|PREPARATION H|REXOCAINE|VERSATIS|XYLOCAINE DENTAL|XYLOCAINE HYDROCHLORIDE|XYLOCAINE PRESERVATIVE FREE|XYLOCAINE VISCOUS|XYLOTOX E80|Xylocaine|Zingo";"Small molecule";"4.0";"288.82";"7";"22";"2.58";"32.34";"2";"1";"0";"5";"N";"0.85";"13.78";"7.75";"2.84";"2.33";"1";"MOL";"0";"17";"3";"1";"0";"234.1732";"-1.69";"NEUTRAL";"C14H25ClN2O2";"CCN(CC)CC(=O)Nc1c(C)cccc1C.Cl.O";"YECIFGHRMFEPJK-UHFFFAOYSA-N"
"CHEMBL501613";"MEPARFYNOL";"ATEMORIN|Dormison|MEPARFYNOL|METHYLPARAFYNOL|METHYLPENTYNOL|NSC-28797|OBLIVON";"Small molecule";"4.0";"98.14";"5";"22";"0.78";"20.23";"1";"1";"0";"1";"Y";"0.48";"None";"None";"0.93";"0.93";"0";"MOL";"0";"7";"1";"1";"0";"98.0732";"0.36";"NEUTRAL";"C6H10O";"C#CC(C)(O)CC";"QXLPXWSKPNOQLE-UHFFFAOYSA-N"
"CHEMBL2107355";"MIGALASTAT HYDROCHLORIDE";"AT-1001 (MIGALASTAT HYDROCHLORIDE)|GALAFOLD|MIGALASTAT HCL|MIGALASTAT HYDROCHLORIDE";"Small molecule";"4.0";"199.63";"";"";"-2.97";"92.95";"5";"5";"0";"1";"N";"0.28";"12.91";"8.06";"-2.89";"-3.63";"0";"MOL";"0";"11";"5";"5";"0";"163.0845";"2.44";"NEUTRAL";"C6H14ClNO4";"Cl.OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O";"ZJIHMALTJRDNQI-OLALXQGDSA-N"
"CHEMBL228814";"ISPINESIB";"ISPINESIB";"Small molecule";"2.0";"517.07";"38";"92";"5.59";"81.22";"5";"1";"2";"9";"N";"0.31";"None";"9.77";"5.53";"3.25";"4";"MOL";"0";"37";"6";"2";"2";"516.2292";"-1.15";"BASE";"C30H33ClN4O2";"Cc1ccc(C(=O)N(CCCN)[C@@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1";"QJZRFPJCWMNVAV-HHHXNRCGSA-N"
"CHEMBL1200391";"TROMETHAMINE";"NSC-6365|TRIS(HYDROXYMETHYL)AMINOMETHANE|TRIS-BASE|TRIZMA|TROMETAMOL|TROMETHAMINE|Tham";"Small molecule";"4.0";"121.14";"117";"556";"-2.34";"86.71";"4";"4";"0";"3";"N";"0.34";"None";"8.95";"-2.71";"-4.26";"0";"MOL";"0";"8";"4";"5";"0";"121.0739";"0.84";"BASE";"C4H11NO3";"NC(CO)(CO)CO";"LENZDBCJOHFCAS-UHFFFAOYSA-N"
"CHEMBL1709";"SERTRALINE HYDROCHLORIDE";"AREMIS|BESITRON|CP-51,974-1|CP-51974-1|LUSTRAL|NSC-746308|NSC-758948|SERTRALINE (AS HYDROCHLORIDE)|SERTRALINE HCL|SERTRALINE HYDROCHLORIDE|Zoloft";"Small molecule";"4.0";"342.70";"52";"141";"5.18";"12.03";"1";"1";"1";"2";"N";"0.81";"None";"9.56";"5.15";"3.02";"2";"MOL";"0";"20";"1";"1";"1";"305.0738";"0.12";"BASE";"C17H18Cl3N";"CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl";"BLFQGGGGFNSJKA-XHXSRVRCSA-N"
"CHEMBL485253";"METHYSERGIDE";"DESERIL|METHYSERGIDE";"Small molecule";"4.0";"353.47";"38";"92";"1.94";"57.50";"4";"2";"0";"4";"N";"0.88";"None";"7.83";"1.82";"1.25";"2";"MOL";"0";"26";"5";"2";"0";"353.2103";"0.74";"NEUTRAL";"C21H27N3O2";"CCC(CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1";"KPJZHOPZRAFDTN-NQUBZZJWSA-N"
"CHEMBL936";"DIPHENIDOL";"DIFENIDOL|DIFENIDOL HYDROCHLORIDE|DIPHENIDOL|Diphenidol|SK&F 478|SK&F-478|SK-478|VONTROL|Vontrol";"Small molecule";"4.0";"309.45";"112";"642";"4.19";"23.47";"2";"1";"0";"6";"N";"0.86";"13.40";"9.23";"4.22";"2.39";"2";"MOL";"0";"23";"2";"1";"0";"309.2093";"-0.59";"BASE";"C21H27NO";"OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1";"OGAKLTJNUQRZJU-UHFFFAOYSA-N"
"CHEMBL2051955";"LEVOSIMENDAN";"(-)-OR-1259|(R)-SIMENDAN|LEVOSIMENDAN|NSC-759644|OR-1259|SIMENDAN, (R)-|Simdax";"Small molecule";"3.0";"280.29";"10";"37";"1.36";"113.43";"6";"2";"0";"3";"N";"0.64";"5.77";"2.24";"2.16";"0.77";"1";"MOL";"0";"21";"7";"2";"0";"280.1073";"-0.69";"ACID";"C14H12N6O";"C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1";"WHXMKTBCFHIYNQ-SECBINFHSA-N"
"CHEMBL460";"MOLINDONE";"MOLINDONE|Moban|Molindone|SPN-810";"Small molecule";"4.0";"276.38";"22";"63";"1.96";"45.33";"3";"1";"0";"3";"Y";"0.92";"None";"6.65";"2.04";"1.96";"1";"MOL";"0";"20";"4";"1";"0";"276.1838";"-0.63";"NEUTRAL";"C16H24N2O2";"CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2";"KLPWJLBORRMFGK-UHFFFAOYSA-N"
"CHEMBL1201179";"LAPATINIB DITOSYLATE";"GW-572016F|GW572016F|LAPATINIB DITOLUENESULFONATE MONOHYDRATE|LAPATINIB DITOSYLATE|LAPATINIB DITOSYLATE ANHYDROUS|LAPATINIB DITOSYLATE MONOHYDRATE|LAPATINIB TOSILATE|LAPATINIB TOSILATE HYDRATE|Lapatinib|TYCERB|Tykerb";"Small molecule";"4.0";"943.49";"13";"45";"6.14";"106.35";"8";"2";"2";"11";"N";"0.18";"None";"7.26";"4.64";"4.40";"5";"MOL";"0";"40";"8";"2";"2";"580.1347";"-1.59";"NEUTRAL";"C43H44ClFN4O11S3";"CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.O";"XNRVGTHNYCNCFF-UHFFFAOYSA-N"
"CHEMBL413376";"SURAMIN HEXASODIUM";"BAY-205|BAYER-205|CI-1003|FOURNEAU 309|FOURNEAU-309|NAGANANINUM|NAPHURIDE|NF-060|NSC-758165|SURAMIN HEXASODIUM|SURAMIN SODIUM|SURAMINUM NATRICUM";"Small molecule";"3.0";"1429.19";"51";"107";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1296.0469";"None";"None";"C51H34N6Na6O23S6";"Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)[O-])c5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c45)ccc3C)c2)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]";"VAPNKLKDKUDFHK-UHFFFAOYSA-H"
"CHEMBL790";"CHLORHEXIDINE";"Avagard|CHLORHEXADINE|CHLORHEXIDINE|Chlorhexidine|DENTISEPT|Exidine|Hibistat|MERFEN-INCOLORE";"Small molecule";"4.0";"505.46";"124";"461";"4.18";"167.58";"4";"10";"2";"9";"N";"0.14";"None";"10.45";"4.51";"-1.30";"2";"MOL";"0";"34";"10";"10";"2";"504.2032";"-0.36";"BASE";"C22H30Cl2N10";"N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1";"GHXZTYHSJHQHIJ-UHFFFAOYSA-N"
"CHEMBL1382";"TOLTERODINE";"BLERONE XL|DETRUSITOL|DETRUSITOL XL|EFFLOSOMYL XL|INCONEX XL|KABI 2234|KABI-2234|MARIOSEA XL|NEDITOL XL|PREBLACON XL|SANTIZOR XL|TOLTERODINE|Tolterodine";"Small molecule";"4.0";"325.50";"41";"155";"5.34";"23.47";"2";"1";"1";"7";"N";"0.74";"10.28";"11.01";"5.12";"2.76";"2";"MOL";"0";"24";"2";"1";"1";"325.2406";"-0.36";"BASE";"C22H31NO";"Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1";"OOGJQPCLVADCPB-HXUWFJFHSA-N"
"CHEMBL2105890";"MITEMCINAL FUMARATE";"115-8543 JAPAN|115-8543-JAPAN|5-1 UKIMA 5 CHOME|5-1-UKIMA-5-CHOME|GM-611|KITA-KU TOYKO|MITEMCINAL FUMARATE";"Small molecule";"2.0";"872.06";"";"";"4.53";"151.68";"13";"2";"2";"9";"N";"0.32";"12.63";"9.63";"4.90";"2.68";"0";"MOL";"0";"53";"13";"2";"2";"755.4820";"1.58";"BASE";"C44H73NO16";"CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@]2(C)CC(C)=C(O2)[C@H](C)C(=O)[C@]1(C)OC.O=C(O)/C=C/C(=O)O";"IDLXWTNPDREJQZ-HSOMBQIOSA-N"
"CHEMBL1200692";"OLMESARTAN MEDOXOMIL";"Benicar|CS-866|NSC-758924|OLMESARTAN MEDOXOMIL|OLMETEC";"Small molecule";"4.0";"558.60";"32";"125";"4.17";"162.16";"11";"2";"2";"10";"N";"0.24";"4.25";"3.63";"4.54";"3.24";"5";"MOL";"0";"41";"12";"2";"2";"558.2227";"-0.85";"ACID";"C29H30N6O6";"CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1";"UQGKUQLKSCSZGY-UHFFFAOYSA-N"
"CHEMBL929";"DELAVIRDINE MESYLATE";"DELAVIRDINE MESILATE|DELAVIRDINE MESYLATE|DELAVIRDINE METHANESULFONATE|Rescriptor|U-90152S|U-90152T";"Small molecule";"4.0";"552.68";"15";"119";"2.72";"110.43";"6";"3";"0";"6";"N";"0.53";"9.39";"6.82";"1.02";"0.92";"3";"MOL";"0";"32";"9";"3";"0";"456.1944";"-1.75";"NEUTRAL";"C23H32N6O6S2";"CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1.CS(=O)(=O)O";"MEPNHSOMXMALDZ-UHFFFAOYSA-N"
"CHEMBL259209";"MILNACIPRAN";"IMPULSOR|MIDALCIPRAN|MILNACIPRAN";"Small molecule";"4.0";"246.35";"18";"116";"1.77";"46.33";"2";"1";"0";"5";"N";"0.86";"None";"9.83";"1.42";"-0.91";"1";"MOL";"0";"18";"3";"2";"0";"246.1732";"-0.10";"BASE";"C15H22N2O";"CCN(CC)C(=O)C1(c2ccccc2)CC1CN";"GJJFMKBJSRMPLA-UHFFFAOYSA-N"
"CHEMBL2104992";"VESTIPITANT MESYLATE";"GW-597588B|GW-597599B|GW597588B|GW597599B|VESTIPITANT MESILATE|Vestipitant Mesylate";"Small molecule";"2.0";"587.56";"";"";"5.93";"35.58";"2";"1";"1";"3";"N";"0.54";"None";"7.45";"5.33";"5.01";"2";"MOL";"0";"34";"4";"1";"1";"491.1808";"-1.01";"NEUTRAL";"C24H28F7N3O4S";"CS(=O)(=O)O.Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1";"BHECXGHXWKHZOY-DXPOFMJKSA-N"
"CHEMBL3989971";"UPROLESELAN";"GMI-1271|GMI-1271 FREE ACID|UPROLESELAN";"Small molecule";"3.0";"1304.53";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1303.7248";"None";"None";"C60H109N3O27";"CC[C@H]1C[C@@H](C(=O)NCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(=O)O)[C@H]2NC(C)=O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O";"LYSYOXNOOPBOSC-NGSKMYNLSA-N"
"CHEMBL1672973";"ENCALERET";"ENCALERET|JTT-305";"Small molecule";"2.0";"514.04";"6";"16";"6.20";"78.79";"4";"3";"2";"11";"N";"0.28";"3.94";"9.61";"4.07";"4.07";"3";"MOL";"0";"36";"5";"3";"2";"513.2082";"-0.71";"ZWITTERION";"C29H33ClFNO4";"Cc1cc(-c2ccccc2[C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc(Cl)c(F)c2)ccc1C(=O)O";"UNFHDRVFEQPUEL-DENIHFKCSA-N"
"CHEMBL2105759";"BARICITINIB";"BARICITINIB|BARICITINIB PHOSPHATE|BARICITINIB PHOSPHATE SALT|Baricitinib|INCB-028050|INCB-28050|INCB028050|LY-3009104|LY3009104|OLUMIANT";"Small molecule";"4.0";"371.43";"307";"428";"1.10";"120.56";"7";"1";"0";"5";"N";"0.72";"13.89";"3.91";"-0.19";"-0.19";"3";"MOL";"0";"26";"9";"1";"0";"371.1164";"-1.11";"NEUTRAL";"C16H17N7O2S";"CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1";"XUZMWHLSFXCVMG-UHFFFAOYSA-N"
"CHEMBL123558";"AZIMILIDE";"AZIMILIDE";"Small molecule";"3.0";"457.96";"9";"54";"3.23";"72.60";"6";"0";"0";"8";"N";"0.35";"11.95";"8.30";"2.59";"1.64";"2";"MOL";"0";"32";"8";"0";"0";"457.1881";"-1.38";"NEUTRAL";"C23H28ClN5O3";"CN1CCN(CCCCN2C(=O)CN(/N=C/c3ccc(-c4ccc(Cl)cc4)o3)C2=O)CC1";"MREBEPTUUMTTIA-PCLIKHOPSA-N"
"CHEMBL501";"AMPHETAMINE SULFATE";"AMFETAMINE SULFATE|AMFETAMINE SULPHATE|AMPHETAMINE SULFATE|ASTEDIN|Amphetamine Sulfate|BENZEDRINE|Benzadrine|DL-AMPHETAMINE SULFATE|DL-AMPHETAMINE SULPHATE|EVEKEO|EVEKEO ODT|NSC-170999";"Small molecule";"4.0";"233.29";"6";"15";"1.58";"26.02";"1";"1";"0";"2";"Y";"0.65";"None";"10.01";"1.80";"-0.67";"1";"MOL";"0";"10";"1";"2";"0";"135.1048";"-0.02";"BASE";"C9H15NO4S";"CC(N)Cc1ccccc1.O=S(=O)(O)O";"SOFQDLYSFOWTJX-UHFFFAOYSA-N"
"CHEMBL3833311";"DEXTROMORAMIDE TARTRATE";"DEXTROMORAMIDE BITARTRATE|DEXTROMORAMIDE TARTRATE|Dimorlin Tartrate|PALFIUM";"Small molecule";"4.0";"542.63";"";"";"3.71";"32.78";"3";"0";"0";"6";"N";"0.75";"None";"7.67";"3.80";"3.35";"2";"MOL";"0";"29";"4";"0";"0";"392.2464";"-0.90";"NEUTRAL";"C29H38N2O8";"C[C@@H](CC(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1)N1CCOCC1.O=C(O)C(O)C(O)C(=O)O";"FSYOHJCDYPCNSD-BOXHHOBZSA-N"
"CHEMBL1182833";"MIVACURIUM";"BW B109OU|BW-B109OU|MIVACURIUM|MIVACURIUM CATION|MIVACURIUM ION";"Small molecule";"4.0";"1029.28";"5";"23";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1028.5599";"None";"None";"C58H80N2O14+2";"COc1cc2c(cc1OC)[C@@H](Cc1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)CC/C=C/CCC(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2";"ILVYCEVXHALBSC-OTBYEXOQSA-N"
"CHEMBL592435";"DERENOFYLLINE";"DERENOFYLLINE|Derenofylline|SLV-320|SLV320";"Small molecule";"2.0";"308.39";"6";"6";"3.34";"73.83";"4";"3";"0";"3";"N";"0.69";"13.50";"6.82";"3.41";"3.31";"3";"MOL";"0";"23";"5";"3";"0";"308.1637";"-0.78";"NEUTRAL";"C18H20N4O";"OC1CCC(Nc2nc(-c3ccccc3)nc3[nH]ccc23)CC1";"RBZNJGHIKXAKQE-UHFFFAOYSA-N"
"CHEMBL2448612";"ERGOTAMINE TARTRATE";"CAFERGOT|ERGOMAR|ERGOTAMINE BITARTRATE|ERGOTAMINE D-TARTRATE|ERGOTAMINE TARTRATE|ERGOTAMINI TARTRAS|Ergostat|FEMERGIN|GOTAMINE TARTRATE|GYNERGEN|LINGRAINE|MEDIHALER ERGOTAMINE|MIGRIL|NSC-41869|Wigrettes";"Small molecule";"4.0";"1313.43";"7";"15";"1.99";"118.21";"6";"3";"1";"4";"N";"0.43";"9.69";"7.78";"2.60";"2.17";"3";"MOL";"0";"43";"10";"3";"1";"581.2638";"0.96";"NEUTRAL";"C70H76N10O16";"CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21.CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21.O=C(O)C(O)C(O)C(=O)O";"CJMJLDQKTOJACI-SEUSHGJOSA-N"
"CHEMBL2068884";"SODIUM GLUCONATE";"BVD ADDICRETE|CLEWAT GL|D-GLUCONIC ACID, MONOSODIUM SALT|E-576|E-576-|E576|FEMA NO. 4934|GLUCONATE SODIUM|GLUCONIC ACID SODIUM SALT|HELSHAS A|INS NO.576|INS-576|MONOSODIUM GLUCONATE|NATRUM GLUCONICUM|NSC-759599|SODIUM D-GLUCONATE|SODIUM GLUCONATE";"Small molecule";"4.0";"216.12";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"216.0246";"None";"None";"C6H9NaO7";"O=C([O-])[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O.[Na+]";"MSXHSNHNTORCAW-GGLLEASOSA-M"
"CHEMBL2110555";"TECHNETIUM MEBROFENIN";"";"Small molecule";"4.0";"485.23";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"482.9541";"None";"None";"C15H19BrN2O5Tc";"";""
"CHEMBL1237111";"TECHNETIUM TC 99M BICISATE";"Neurolite|TC-99M ECD KIT|TECHNETIUM (99MTC) BICISATE|TECHNETIUM TC 99M BICISATE|TECHNETIUM TC-99M BICISATE|TECHNETIUM TC-99M BICISATE KIT";"Small molecule";"4.0";"435.34";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"432.9877";"None";"None";"C12H20N2O5S2Tc";"";""
"CHEMBL1200835";"TECHNETIUM TC 99M ETIDRONATE";"CINTICHEM TECHNETIUM 99M HEDSPA|MPI STANNOUS DIPHOSPHONATE|OSTEOSCAN|TECHNETIUM TC 99M DIPHOSPHONATE-TIN KIT|TECHNETIUM TC 99M ETIDRONATE|TECHNETIUM TC-99M ETIDRONATE|TECHNETIUM TC-99M ETIDRONATE KIT|Technetium tc-99m etidronate kit";"Small molecule";"4.0";"304.93";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"302.8809";"None";"None";"C2H8O7P2Tc";"";""
"CHEMBL1200333";"TECHNETIUM TC 99M PYROPHOSPHATE";"CIS-PYRO|Phosphotec|Pyrophosphate Kit|TECHNETIUM (99MTC) PYROPHOSPHATE|TECHNETIUM TC 99M PYROPHOSPHATE|TECHNETIUM TC-99M DIPHOSPHATE|TECHNETIUM TC-99M DIPHOSPHATE KIT|TECHNETIUM TC-99M PYROPHOSPHATE|TECHNETIUM TC-99M PYROPHOSPHATE KIT|TechneScan PYP Kit|Technetium (99Mtc) Pyrophosphate";"Small molecule";"4.0";"276.88";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"1";"None";"None";"None";"None";"274.8496";"None";"None";"H4O7P2Tc";"";""
"CHEMBL2108028";"ENFILCON A";"ENFILCON A";"Small molecule";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3039561";"STENFILCON A";"STENFILCON A";"Small molecule";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1694";"BENAZEPRIL HYDROCHLORIDE";"BENAZEPRIL HCL|BENAZEPRIL HYDROCHLORIDE|CGS 14824A HCL|CGS-14824A|CGS-14824A HCL|CIBACEN|Lotensin|NSC-758920";"Small molecule";"4.0";"460.96";"18";"55";"2.57";"95.94";"5";"2";"0";"9";"N";"0.60";"3.53";"5.36";"1.54";"0.07";"2";"MOL";"0";"31";"7";"2";"0";"424.1998";"-0.29";"ACID";"C24H29ClN2O5";"CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O.Cl";"VPSRQEHTHIMDQM-FKLPMGAJSA-N"
"CHEMBL1201444";"CRYPTENAMINE ACETATES";"CRYPTENAMINE ACETATES|Unitensen";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2219415";"GADOTERATE MEGLUMINE";"DOTAREM|GADOLINIUM-DOTA MEGLUMINE|GADOTERATE MEGLUMINE|GD-DOTA MEGLUMINE|MAGNESCOPE|MEGLUMINE GADOTERATE|P 449|P-449|P449";"Small molecule";"4.0";"753.86";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"754.2020";"None";"None";"C23H42GdN5O13";"";""
"CHEMBL1201454";"ALSEROXYLON";"ALSEROXYLON|Alseroxylon|Rautensin|Rauwiloid";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545092";"CR 1447";"CR 1447";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201315";"TECHNETIUM";"TECHNETIUM";"Small molecule";"3.0";"98.00";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"1";"None";"None";"None";"None";"96.9064";"None";"None";"Tc";"";""
"CHEMBL3545290";"PRS-211375";"CANNABINOR|CANNABINOR, (-)-|PRS-211,375|PRS-211375";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095165";"ANEB-001";"ANEB 001|ANEB-001";"Small molecule";"2.0";"440.89";"";"";"5.66";"41.57";"2";"1";"1";"4";"N";"0.67";"None";"None";"5.19";"5.19";"2";"MOL";"0";"30";"4";"1";"1";"440.1478";"-1.17";"NEUTRAL";"C22H24ClF3N2O2";"CC(C)(C)NC(=O)N1CC(O[C@H](c2ccc(Cl)cc2)c2ccccc2C(F)(F)F)C1";"BNLYOVHLLDBOFZ-LJQANCHMSA-N"
"CHEMBL5095258";"2-AMINO-3-HYDROXY-3-(PYRIDIN-4-YL)-1-(PYRROLIDIN-1-YL)PROPAN-1-ONE, (2R,3S)-";"2-AMINO-3-HYDROXY-3-(PYRIDIN-4-YL)-1-(PYRROLIDIN-1-YL)PROPAN-1-ONE, (2R,3S)-";"Small molecule";"2.0";"235.29";"";"";"0.06";"79.45";"4";"2";"0";"3";"N";"0.78";"13.51";"7.40";"-1.01";"-1.32";"1";"MOL";"0";"17";"5";"3";"0";"235.1321";"-0.51";"NEUTRAL";"C12H17N3O2";"N[C@@H](C(=O)N1CCCC1)[C@@H](O)c1ccncc1";"GRZMKKUGHIECFK-MNOVXSKESA-N"
"CHEMBL5095271";"CRYOSTOR CS10";"CRYOSTOR CS10";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1200663";"TECHNETIUM TC 99M LIDOFENIN";"FROSSTIMAGE HIDA|TC-99M HIDA|TECHNETIUM (99MTC) LIDOFENIN|TECHNETIUM TC 99M LIDOFENIN|TECHNETIUM TC-99M LIDOFENIN|TECHNETIUM TC-99M LIDOFENIN KIT|TechneScan HIDA|Technetium (99Mtc) Lidofenin";"Small molecule";"4.0";"393.21";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"391.0279";"None";"None";"C14H18N2O5Tc";"";""
"CHEMBL4298039";"MGD-010";"MGD-010|MGD010|PRV-3279";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3707399";"CX1739";"CX-1739|CX1739";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4650356";"FAPI GA-68";"68GA-FAPI|FAPI GA-68|FAPI-2 GA-68";"Small molecule";"2.0";"903.65";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"902.3202";"None";"None";"C40H53GaN10O10";"";""
"CHEMBL2107931";"MALT EXTRACT";"BARLEY MALT SYRUP|D.C.L.|HARVESTIME|JUTON|MALT EXTRACT|MALT, EXT.";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4597200";"AMMONIUM TRICHLOROTELLURATE";"";"Small molecule";"2.0";"295.02";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"295.8417";"None";"None";"C2H5Cl3O2Te";"Cl[TeH]1(Cl)(Cl)OCCO1";"NTCZXUFXVRQSMX-UHFFFAOYSA-N"
"CHEMBL5095419";"FOSGONIMETON";"ATH-1017|FOSGONIMETON|NDX-1017";"Small molecule";"3.0";"584.65";"";"";"2.46";"197.15";"6";"6";"2";"20";"N";"0.10";"1.79";"None";"2.27";"-0.84";"1";"MOL";"0";"40";"12";"7";"3";"584.2975";"0.02";"ACID";"C27H45N4O8P";"CCCCCC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C(=O)NCCCCCC(N)=O)[C@@H](C)CC";"MBYDCPOKVKDSFD-JTJYXVOQSA-N"
"CHEMBL3137316";"FOSDAGROCORAT";"FOSDAGROCORAT|Fosdagrocorat|PF-04171327";"Small molecule";"2.0";"574.54";"3";"5";"6.28";"108.75";"4";"3";"2";"6";"N";"0.30";"0.44";"5.02";"3.07";"1.51";"3";"MOL";"0";"40";"7";"3";"2";"574.1844";"0.07";"ACID";"C29H30F3N2O5P";"Cc1ncccc1NC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](OP(=O)(O)O)(C(F)(F)F)CC[C@@]21Cc1ccccc1";"BVXLAHSJXXSWFF-KEKPKEOLSA-N"
"CHEMBL107430";"NRX195183";"AGN 195183|AGN-195183|IRX-5183|IRX5183|NRX-195183|NRX195183|VTP-195183|VTP-5183";"Small molecule";"2.0";"437.87";"17";"27";"5.62";"86.63";"3";"3";"1";"3";"N";"0.58";"2.62";"None";"5.93";"1.71";"2";"MOL";"0";"30";"5";"3";"1";"437.1205";"-0.19";"ACID";"C22H22ClF2NO4";"CC1(C)CCC(C)(C)c2c1cc(C(=O)Nc1cc(F)c(C(=O)O)c(F)c1)c(O)c2Cl";"PNAWUIKCVQSLFG-UHFFFAOYSA-N"
"CHEMBL4297671";"FERROGLYCINE SULFATE";"FERROGLYCINE SULFATE|FERROGLYCINE SULFATE COMPLEX";"Small molecule";"3.0";"226.97";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"226.9187";"None";"None";"C2H5FeNO6S";"";""
"CHEMBL2109033";"CALCIUM POLYSTYRENE SULFONATE";"CALC RESONIUM|CALCIUM POLISTIREX|CALCIUM POLYSTYRENE SULFONATE|CALCIUM POLYSTYRENE SULPHONATE|SORBISTERIT";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297420";"RADIUM RA-223";"RADIUM RA-223|RADIUM-223";"Small molecule";"3.0";"223.02";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"223.0185";"None";"None";"Ra";"[223Ra]";"HCWPIIXVSYCSAN-OIOBTWANSA-N"
"CHEMBL2109048";"IODIZED OIL";"IODIZED OIL";"Small molecule";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095175";"DA-8031";"DA-8031";"Small molecule";"2.0";"336.43";"";"";"3.68";"45.49";"4";"0";"0";"6";"N";"0.81";"None";"9.78";"3.46";"1.11";"2";"MOL";"0";"25";"4";"0";"0";"336.1838";"-0.15";"BASE";"C21H24N2O2";"COc1ccc(C2(CCCN(C)C)OCc3cc(C#N)ccc32)cc1";"RCMIUWUYNFSCAE-UHFFFAOYSA-N"
"CHEMBL3265032";"ENTOSPLETINIB";"ENTOSPLETINIB|Entospletinib|GS-9973|SYK INHIBITOR GS-9973";"Small molecule";"3.0";"411.47";"41";"1141";"3.85";"83.37";"7";"2";"0";"4";"N";"0.47";"11.74";"3.74";"2.82";"2.82";"5";"MOL";"0";"31";"8";"2";"0";"411.1808";"-2.07";"NEUTRAL";"C23H21N7O";"c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1";"XSMSNFMDVXXHGJ-UHFFFAOYSA-N"
"CHEMBL4650322";"RUNCACIGUAT";"RUNCACIGUAT";"Small molecule";"2.0";"488.33";"9";"42";"6.88";"66.40";"2";"2";"1";"8";"N";"0.43";"4.01";"None";"6.44";"3.29";"2";"MOL";"0";"32";"4";"2";"1";"487.0929";"-0.60";"ACID";"C23H22Cl2F3NO3";"C[C@H]([C@H](C(=O)Nc1cc([C@@H](CC(=O)O)C2CC2)ccc1Cl)c1ccc(Cl)cc1)C(F)(F)F";"NCRMKIWHFXSBGZ-CNBXIYLPSA-N"
"CHEMBL169896";"OSI-7904";"GW-1843|OSI 7904|OSI 7904L|OSI-7904|OSI-7904L|TCMDC-131928";"Small molecule";"2.0";"500.51";"15";"23";"3.27";"152.69";"6";"4";"1";"8";"N";"0.27";"3.30";"6.17";"0.38";"-3.43";"4";"MOL";"0";"37";"10";"4";"1";"500.1696";"-0.50";"ACID";"C27H24N4O6";"Cc1nc2ccc3ccc(CNc4ccc5c(c4)CN([C@@H](CCC(=O)O)C(=O)O)C5=O)cc3c2c(=O)[nH]1";"BRVFNEZMTRVUGW-QFIPXVFZSA-N"
"CHEMBL375492";"AMITHIOZONE";"AMITHIOZONE|CITAZONE|NSC-3550|SQ-2321|TB I-698|THIACETAZONE|THIBONE|THIOACETAZONE|THIOACETAZONUM|THIOCARBAZIL|THIOPARAMIZONE";"Small molecule";"2.0";"236.30";"18";"51";"0.81";"79.51";"3";"3";"0";"3";"N";"0.41";"11.71";"2.49";"0.90";"0.90";"1";"MOL";"0";"16";"5";"4";"0";"236.0732";"-2.17";"NEUTRAL";"C10H12N4OS";"CC(=O)Nc1ccc(/C=N/NC(N)=S)cc1";"SRVJKTDHMYAMHA-WUXMJOGZSA-N"
"CHEMBL3112741";"RELEBACTAM";"";"Small molecule";"4.0";"348.38";"9";"43";"-1.14";"128.28";"6";"3";"0";"4";"N";"0.55";"-1.97";"10.03";"-3.11";"-3.11";"0";"MOL";"0";"23";"10";"3";"0";"348.1104";"-0.47";"ZWITTERION";"C12H20N4O6S";"O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O";"SMOBCLHAZXOKDQ-ZJUUUORDSA-N"
"CHEMBL3184512";"CLINDAMYCIN PHOSPHATE";"CLEOCIN PHOSPHATE|CLEOCIN T|CLINDA-DERM|CLINDAMYCIN 2-DIHYDROGEN PHOSPHATE|CLINDAMYCIN PHOSPHATE|CLINDAMYCIN PHOSPHATE SYSTEM SUITABILITY|CLINDETS|Cleocin|Clindagel|Clindesse|DALACIN|DALACIN C PHOS|DALACIN T|Evoclin|NSC-618653|U 28508|U-28,508|U-28508|XACIATO|ZINDACLIN";"Small molecule";"4.0";"504.97";"5";"13";"0.51";"148.79";"8";"5";"1";"9";"N";"0.22";"0.71";"7.55";"-0.57";"-2.35";"0";"MOL";"0";"31";"10";"5";"1";"504.1462";"0.83";"ACID";"C18H34ClN2O8PS";"CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1";"UFUVLHLTWXBHGZ-MGZQPHGTSA-N"
"CHEMBL4297258";"ALFLUTINIB";"ALFLUTINIB|AST-2818|AST2818|FURMONERTINIB";"Small molecule";"3.0";"568.60";"";"";"4.84";"100.44";"9";"2";"1";"11";"N";"0.25";"12.17";"8.75";"5.41";"4.05";"4";"MOL";"0";"41";"10";"2";"1";"568.2522";"-1.23";"BASE";"C28H31F3N8O2";"C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OCC(F)(F)F)nc1N(C)CCN(C)C";"GHKOONMJXNWOIW-UHFFFAOYSA-N"
"CHEMBL2103929";"LYMECYCLINE";"CICLOLYSAL|CICLOLYSINE|LYMECYCLINE|MUCOMYCIN|TETRACYCLINE-L-METHYLENELYSINE|TETRACYCLINEMETHYLENELYSINE|TETRALYSAL|TETRALYSAL 150|TETRALYSAL 300";"Small molecule";"4.0";"602.64";"3";"20";"-0.45";"242.98";"12";"9";"3";"10";"N";"0.09";"2.11";"9.56";"-6.60";"-6.63";"1";"MOL";"0";"43";"14";"10";"3";"602.2588";"1.46";"ZWITTERION";"C29H38N4O10";"CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12";"AHEVKYYGXVEWNO-UEPZRUIBSA-N"
"CHEMBL1374101";"POTASSIUM DICHROMATE ";"POTASSIUM DICHROMATE ";"Small molecule";"3.0";"294.18";"21";"65";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"1";"None";"None";"None";"None";"293.7728";"None";"None";"Cr2K2O7";"";""
"CHEMBL2013119";"RIGOSERTIB SODIUM";"Estybon|ON 01910 SODIUM|ON 01910.NA|ON-01910|ON-01910 SODIUM|ON-01910.NA|ON-01910.Na|ON01910 SODIUM|RIGOSERTIB SODIUM|Rigosertib Sodium|SYB C-1101";"Small molecule";"3.0";"473.48";"53";"107";"2.80";"120.39";"8";"2";"0";"11";"N";"0.53";"2.27";"5.24";"-0.25";"-2.04";"2";"MOL";"0";"31";"9";"2";"0";"451.1301";"-0.24";"ACID";"C21H24NNaO8S";"COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NCC(=O)[O-])c2)c(OC)c1.[Na+]";"VLQLUZFVFXYXQE-USRGLUTNSA-M"
"CHEMBL4650485";"PIRTOBRUTINIB";"LOXO-305|LY-3527727|LY3527727|PIRTOBRUTINIB|RXC-005";"Small molecule";"3.0";"479.43";"1";"2";"3.43";"125.26";"6";"3";"0";"7";"N";"0.45";"13.27";"2.43";"3.35";"3.35";"3";"MOL";"0";"34";"8";"5";"0";"479.1581";"-1.39";"NEUTRAL";"C22H21F4N5O3";"COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn([C@@H](C)C(F)(F)F)c(N)c2C(N)=O)cc1";"FWZAWAUZXYCBKZ-NSHDSACASA-N"
"CHEMBL2108539";"POLYGLACTIN 910";"POLYGLACTIN 910|Vicryl|XLG";"Small molecule";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108148";"THROMBOPLASTIN";"CD-142|CD142|COAGULATION FACTOR III|F3 COAGULATION FACTOR III|FACTOR III (THROMBOPLASTIN)|TACHOSTYPTAN|THROMBOPLASTIN|THROMBOPLASTIN HUMAN|TISSUE FACTOR|TISSUE FACTOR (HUMAN)";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297634";"GADOPICLENOL";"Elucirem|GADOPICLENOL|P-03277|P03277";"Small molecule";"4.0";"970.10";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"970.2919";"None";"None";"C35H54GdN7O15";"";""
"CHEMBL3833337";"DICOBALT EDETATE";"DICOBALT EDETATE|EDTA COBALT SALT|KELOCYANOR";"Small molecule";"4.0";"406.08";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"405.9258";"None";"None";"C10H12Co2N2O8";"";""
"CHEMBL3545389";"LY2245461";"LY2245461";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1447815";"INDIUM CHLORIDE";"";"Small molecule";"4.0";"221.18";"16";"29";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"1";"None";"None";"None";"None";"219.8104";"None";"None";"Cl3In";"";""
"CHEMBL1200593";"GADOTERIDOL";"GADOTERIDOL|NSC-760055|PROHANCE MULTIPACK|Prohance|SQ 32,692|SQ-32692";"Small molecule";"4.0";"558.69";"4";"20";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"559.1277";"None";"None";"C17H29GdN4O7";"";""
"CHEMBL1727605";"BISMUTH SUBCARBONATE";"BISM|BISM CO|BISMUTH SUBCARBONATE";"Small molecule";"4.0";"509.97";"3";"4";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"509.9354";"None";"None";"CBi2O5";"";""
"CHEMBL2103860";"USISTAPIDE";"JNJ-16269110|JNJ16269110|R-256918|R256918|USISTAPIDE";"Small molecule";"2.0";"572.63";"1";"2";"7.72";"58.64";"4";"1";"2";"7";"N";"0.23";"None";"7.03";"7.64";"7.48";"4";"MOL";"0";"42";"5";"1";"2";"572.2287";"-1.06";"NEUTRAL";"C34H31F3N2O3";"COC(=O)[C@H](c1ccccc1)N1CCC(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1";"WSYALRNYQFNNGP-HKBQPEDESA-N"
"CHEMBL3137326";"DUTETRABENAZINE";"AUSTEDO|DEUTETRABENAZINE|DUTETRABENAZINE|SD-809";"Small molecule";"4.0";"323.47";"";"";"3.24";"38.77";"4";"0";"0";"4";"N";"0.85";"None";"7.33";"3.40";"3.14";"1";"MOL";"0";"23";"4";"0";"0";"317.1991";"0.84";"NEUTRAL";"C19H27NO3";"[2H]C([2H])([2H])Oc1cc2c(cc1OC([2H])([2H])[2H])C1CC(=O)C(CC(C)C)CN1CC2";"MKJIEFSOBYUXJB-LIJFRPJRSA-N"
"CHEMBL3126842";"BECLABUVIR";"BECLABUVIR|BMS-791325";"Small molecule";"3.0";"659.85";"28";"78";"4.69";"104.19";"7";"1";"1";"6";"N";"0.41";"4.17";"7.29";"2.64";"2.88";"3";"MOL";"0";"47";"10";"1";"1";"659.3141";"-0.28";"ACID";"C36H45N5O5S";"COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21";"ZTTKEBYSXUCBSE-VSBZUFFNSA-N"
"CHEMBL88055";"RIMITEROL";"RIMITEROL";"Small molecule";"4.0";"223.27";"4";"8";"1.27";"72.72";"4";"4";"0";"2";"N";"0.57";"9.74";"8.93";"0.44";"-0.78";"1";"MOL";"0";"16";"4";"4";"0";"223.1208";"1.34";"BASE";"C12H17NO3";"Oc1ccc(C(O)C2CCCCN2)cc1O";"IYMMESGOJVNCKV-UHFFFAOYSA-N"
"CHEMBL173930";"ETIOPURPURIN";"ETIOPURPURIN";"Small molecule";"2.0";"576.79";"1";"1";"8.81";"83.66";"4";"2";"2";"6";"N";"0.29";"None";"5.39";"10.28";"10.28";"3";"MOL";"0";"43";"6";"2";"2";"576.3464";"0.48";"NEUTRAL";"C37H44N4O2";"CCOC(=O)C1=Cc2c3nc(cc4nc(cc5[nH]c(cc6[nH]c2c(C)c6CC)c(C)c5CC)C(C)=C4CC)C(C)C13CC";"RISACXCZQWMDFI-JQNIQGEJSA-N"
"CHEMBL2107430";"FLUTRIMAZOLE";"FLUTRIMAZOLE|MICETAL|UR-4056";"Small molecule";"4.0";"346.38";"4";"8";"5.00";"17.82";"2";"0";"1";"4";"N";"0.48";"None";"6.26";"5.52";"5.50";"4";"MOL";"0";"26";"2";"0";"1";"346.1282";"-0.96";"NEUTRAL";"C22H16F2N2";"Fc1ccc(C(c2ccccc2)(c2ccccc2F)n2ccnc2)cc1";"QHMWCHQXCUNUAK-UHFFFAOYSA-N"
"CHEMBL1185568";"DITHIAZANINE";"DITHIAZANINE|DITHIAZANINE CATION|DITHIAZANINE ION";"Small molecule";"4.0";"391.59";"27";"42";"6.25";"7.12";"3";"0";"1";"5";"N";"0.37";"None";"None";"2.52";"2.52";"3";"MOL";"0";"27";"2";"0";"1";"391.1297";"-0.83";"NEUTRAL";"C23H23N2S2+";"CCN1C(=CC=CC=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21";"FYXWDSGGZAMYFZ-UHFFFAOYSA-N"
"CHEMBL1472989";"BISOPROLOL FUMARATE";"BIPRANIX|BISOPROLOL FUMARATE|BISOPROLOL HEMIFUMARATE|CARDICOR|CL 297,939|CL-297939|CONCOR|CONGESCOR|DETENSIEL|EMCONCOR|EMCOR|EMCOR LS|EMD-33-512|EMD-33512|EURADAL|ISOTEN|ISOTEN MITIS|MONOCOR|SOLOC|SOPROL|SPERIDOL|VIVACOR|Zebeta";"Small molecule";"4.0";"766.97";"19";"29";"2.37";"59.95";"5";"2";"0";"12";"N";"0.58";"None";"9.67";"2.20";"-0.03";"1";"MOL";"0";"23";"5";"2";"0";"325.2253";"-0.86";"BASE";"C40H66N2O12";"CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.O=C(O)/C=C/C(=O)O";"VMDFASMUILANOL-WXXKFALUSA-N"
"CHEMBL1697742";"DEXTRAN";"DEXTRAN|DEXTRAN 40|Dextran|LMWD";"Small molecule";"3.0";"504.44";"3";"22";"-7.73";"276.52";"16";"11";"3";"11";"N";"0.12";"11.83";"None";"-7.11";"-7.11";"0";"MOL";"0";"34";"16";"11";"3";"504.1690";"1.92";"NEUTRAL";"C18H32O16";"O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O";"FZWBNHMXJMCXLU-BLAUPYHCSA-N"
"CHEMBL2364635";"TAFENOQUINE SUCCINATE";"ARAKODA|KRINTAFEL|SB-252263-AX|TAFENOQUINE SUCCINATE|WR-238605";"Small molecule";"4.0";"581.59";"10";"11";"5.91";"78.63";"6";"2";"1";"9";"N";"0.41";"None";"10.20";"4.97";"2.37";"3";"MOL";"0";"33";"6";"3";"1";"463.2083";"-0.63";"BASE";"C28H34F3N3O7";"COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(NC(C)CCCN)c2n1.O=C(O)CCC(=O)O";"CQBKFGJRAOXYIP-UHFFFAOYSA-N"
"CHEMBL2219418";"NALOXEGOL";"AZ-13337019|MOVENTIG|NALOXEGOL|NKTR-118";"Small molecule";"4.0";"651.79";"1";"1";"1.86";"126.77";"12";"2";"2";"24";"N";"0.13";"10.13";"8.54";"1.36";"0.34";"1";"MOL";"0";"46";"12";"2";"2";"651.3619";"0.92";"BASE";"C34H53NO11";"C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)[C@H]1C5";"XNKCCCKFOQNXKV-ZRSCBOBOSA-N"
"CHEMBL3989855";"PSEUDOEPHEDRINE SULFATE";"Afrinol|D-PSEUDOEPHEDRINE SULFATE|PSEUDOEPHEDRINE SULFATE|PSEUDOEPHEDRINE SULPHATE|SCH 4855|SCH-4855";"Small molecule";"4.0";"428.55";"";"";"1.33";"32.26";"2";"2";"0";"3";"Y";"0.71";"13.89";"9.52";"1.32";"-0.78";"1";"MOL";"0";"12";"2";"2";"0";"165.1154";"0.43";"BASE";"C20H32N2O6S";"CN[C@@H](C)[C@@H](O)c1ccccc1.CN[C@@H](C)[C@@H](O)c1ccccc1.O=S(=O)(O)O";"CAVQBDOACNULDN-NRCOEFLKSA-N"
"CHEMBL1200495";"HYDROCORTISONE SODIUM SUCCINATE";"A-hydrocort|CORTISOL 21-(SODIUM SUCCINATE)|HCSS|HYDROCORTISONE 21-SODIUM SUCCINATE|HYDROCORTISONE SODIUM SUCCINATE|HYDROCORTISONI NATRII SUCCINAS|NSC-9152|SOLU-CORTEF|Solu-cortef";"Small molecule";"4.0";"484.52";"15";"31";"2.20";"138.20";"7";"3";"0";"6";"N";"0.51";"3.66";"None";"1.54";"-1.78";"0";"MOL";"0";"33";"8";"3";"0";"462.2254";"1.79";"ACID";"C25H33NaO8";"C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-].[Na+]";"HHZQLQREDATOBM-CODXZCKSSA-M"
"CHEMBL3545985";"BENZPHETAMINE";"BENZFETAMINE";"Small molecule";"4.0";"239.36";"3";"5";"3.75";"3.24";"1";"0";"0";"5";"N";"0.77";"None";"9.72";"4.34";"2.05";"2";"MOL";"0";"18";"1";"0";"0";"239.1674";"-0.81";"BASE";"C17H21N";"C[C@@H](Cc1ccccc1)N(C)Cc1ccccc1";"YXKTVDFXDRQTKV-HNNXBMFYSA-N"
"CHEMBL3668014";"LINZAGOLIX";"KLH-2109|LINZAGOLIX|OBE-2109|OBE2109";"Small molecule";"4.0";"508.43";"1";"1";"3.45";"119.85";"8";"2";"1";"7";"N";"0.39";"3.15";"None";"3.88";"0.42";"4";"MOL";"0";"35";"9";"2";"1";"508.0552";"-1.00";"ACID";"C22H15F3N2O7S";"COc1cc(F)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)cc1OCc1c(OC)ccc(F)c1F";"BMAAMIIYNNPHAB-UHFFFAOYSA-N"
"CHEMBL4594446";"DOTINURAD";"DOTINURAD|FYU-981";"Small molecule";"3.0";"358.20";"4";"20";"3.09";"74.68";"4";"1";"0";"1";"N";"0.85";"5.65";"None";"2.61";"1.03";"2";"MOL";"0";"22";"5";"1";"0";"356.9629";"-0.99";"ACID";"C14H9Cl2NO4S";"O=C(c1cc(Cl)c(O)c(Cl)c1)N1CS(=O)(=O)c2ccccc21";"VOFLAIHEELWYGO-UHFFFAOYSA-N"
"CHEMBL2151572";"ENCENICLINE";"ENCENICLINE|EVP-6124|Encenicline|MT-4666|MT4666";"Small molecule";"3.0";"320.85";"6";"21";"3.38";"32.34";"3";"1";"0";"2";"N";"0.92";"None";"7.28";"3.04";"2.79";"2";"MOL";"0";"21";"3";"1";"0";"320.0750";"-1.16";"NEUTRAL";"C16H17ClN2OS";"O=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(Cl)c2s1";"SSRDSYXGYPJKRR-ZDUSSCGKSA-N"
"CHEMBL3989444";"VISNADINE";"VISNADIN|VISNADINE";"Small molecule";"2.0";"388.42";"";"";"3.53";"92.04";"7";"0";"0";"4";"N";"0.58";"None";"None";"3.38";"3.38";"2";"MOL";"0";"28";"7";"0";"0";"388.1522";"2.21";"NEUTRAL";"C21H24O7";"CC[C@@H](C)C(=O)O[C@@H]1[C@H](OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C";"GVBNSPFBYXGREE-CXWAGAITSA-N"
"CHEMBL3580737";"MK-0941";"";"Small molecule";"2.0";"460.51";"4";"9";"2.41";"132.64";"9";"2";"0";"9";"N";"0.50";"13.30";"1.17";"1.88";"1.88";"3";"MOL";"0";"32";"10";"2";"0";"460.1417";"-1.66";"NEUTRAL";"C21H24N4O6S";"CCS(=O)(=O)c1ccc(Oc2cc(O[C@@H](C)CO)cc(C(=O)Nc3ccn(C)n3)c2)cn1";"KJSGTWFWVTYPFZ-AWEZNQCLSA-N"
"CHEMBL1477";"CERIVASTATIN";"Baycol|CERIVASTATIN|Cerivastatin|LIPOBAY|Lipobay";"Small molecule";"4.0";"459.56";"134";"1043";"4.88";"99.88";"5";"3";"0";"11";"N";"0.44";"4.05";"5.58";"2.67";"1.15";"2";"MOL";"0";"33";"6";"3";"0";"459.2421";"0.33";"ACID";"C26H34FNO5";"COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1";"SEERZIQQUAZTOL-ANMDKAQQSA-N"
"CHEMBL3707377";"SEGESTERONE ACETATE";"ELCOMETRINE|NESTORONE|SEGESTERONE ACETATE|ST-1435";"Small molecule";"4.0";"370.49";"";"";"4.19";"60.44";"4";"0";"0";"2";"N";"0.54";"None";"None";"3.64";"3.64";"0";"MOL";"0";"27";"4";"0";"0";"370.2144";"2.17";"NEUTRAL";"C23H30O4";"C=C1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@@]1(OC(C)=O)C(C)=O";"CKFBRGLGTWAVLG-GOMYTPFNSA-N"
"CHEMBL4216467";"RIPRETINIB";"DCC-2618|QINLOCK|RIPRETINIB";"Small molecule";"4.0";"510.37";"6";"22";"5.67";"88.05";"5";"3";"2";"5";"N";"0.32";"10.34";"5.85";"4.39";"4.38";"4";"MOL";"0";"33";"7";"3";"2";"509.0863";"-1.53";"NEUTRAL";"C24H21BrFN5O2";"CCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Br)cc2cnc(NC)cc21";"CEFJVGZHQAGLHS-UHFFFAOYSA-N"
"CHEMBL927";"CEFDINIR";"BMY-28488|CEFDINIR|CEFDINIR ANHYDROUS|CEFZON|CI-983|Cefzon|FK 482|FK-482|NSC-758926|Omnicef";"Small molecule";"4.0";"395.42";"63";"358";"-0.17";"158.21";"9";"4";"0";"5";"N";"0.23";"2.73";"3.61";"-0.89";"-3.70";"1";"MOL";"0";"26";"10";"5";"0";"395.0358";"0.05";"ACID";"C14H13N5O5S2";"C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1";"RTXOFQZKPXMALH-GHXIOONMSA-N"
"CHEMBL4541964";"ZATOLMILAST";"BPN-14770|BPN14770|ZATOLMILAST";"Small molecule";"3.0";"405.80";"29";"85";"5.64";"50.19";"2";"1";"1";"5";"N";"0.60";"4.21";"0.99";"6.39";"3.36";"3";"MOL";"0";"28";"3";"1";"1";"405.0743";"-0.78";"ACID";"C21H15ClF3NO2";"O=C(O)Cc1ccc(Cc2cc(-c3cccc(Cl)c3)nc(C(F)(F)F)c2)cc1";"LTSUMTMGJHPGFX-UHFFFAOYSA-N"
"CHEMBL2146133";"ESOMEPRAZOLE MAGNESIUM";"ESOMEPRAZOLE (AS MAGNESIUM)|ESOMEPRAZOLE MAGNESIUM|ESOMEPRAZOLE MAGNESIUM HYDRATE|ESOMEPRAZOLE MAGNESIUM TRIHYDRATE|H199/18 MAGNESIUM TRIHYDRATE|NEXIUM 24HR|Nexium";"Small molecule";"4.0";"713.14";"2";"8";"2.90";"83.09";"5";"1";"0";"5";"N";"0.72";"9.68";"4.77";"2.43";"2.43";"3";"MOL";"0";"24";"6";"1";"0";"345.1147";"-0.69";"NEUTRAL";"C34H36MgN6O6S2";"COc1ccc2[n-]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.COc1ccc2[n-]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.[Mg+2]";"KWORUUGOSLYAGD-YPPDDXJESA-N"
"CHEMBL561339";"ADL-5747";"";"Small molecule";"2.0";"392.50";"21";"55";"3.82";"61.80";"4";"2";"0";"4";"N";"0.83";"8.41";"9.84";"1.80";"0.91";"2";"MOL";"0";"29";"5";"2";"0";"392.2100";"-0.07";"BASE";"C24H28N2O3";"CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)c(O)c1";"ALGHKWSXJUQNJJ-UHFFFAOYSA-N"
"CHEMBL490029";"MK-0533";"MK-0533|MK0533";"Small molecule";"2.0";"527.50";"16";"61";"6.32";"86.99";"6";"1";"2";"9";"N";"0.26";"3.78";"None";"7.30";"4.02";"4";"MOL";"0";"38";"7";"1";"2";"527.1556";"-0.75";"ACID";"C28H24F3NO6";"CC[C@@H](Oc1cccc(-n2c(C)c(C(=O)c3ccc(OC)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)O";"STWITCBWQHTJFJ-XMMPIXPASA-N"
"CHEMBL4297644";"SIMUROSERTIB";"SIMUROSERTIB|TAK 931|TAK-931|TAK931F";"Small molecule";"2.0";"341.44";"7";"16";"2.84";"77.67";"5";"2";"0";"2";"N";"0.75";"8.91";"6.08";"1.53";"1.50";"3";"MOL";"0";"24";"6";"2";"0";"341.1310";"-1.27";"NEUTRAL";"C17H19N5OS";"Cc1n[nH]cc1-c1cc2nc([C@@H]3CC4CCN3CC4)[nH]c(=O)c2s1";"XGVXKJKTISMIOW-ZDUSSCGKSA-N"
"CHEMBL1200360";"IOFETAMINE HYDROCHLORIDE I 123";"(SUP 123)I LABELED IMP|(SUP 123)I-M123|123I LABELED IMP|123I-M123|IODINE IOFETAMINE (123I)|IOFETAMINE ((SUP 123)I)|IOFETAMINE (123 I)|IOFETAMINE (123 I) HCL|IOFETAMINE (123 I) HYDROCHLORIDE|IOFETAMINE (123I)|IOFETAMINE HYDROCHLORIDE I 123|IOFETAMINE HYDROCHLORIDE I-123|IOFETAMINE HYDROCHLORIDE, I-123|IOFETAMINE I 123|IOFETAMINE I 123 HYDROCHLORIDE|IOFETAMINE I-123|IOFETAMINE, I-123|N-ISOPROPYL-P-IODOAMPHETAMINE (123I) HYDROCHLORIDE|SPECTAMINE";"Small molecule";"4.0";"335.65";"";"";"3.22";"12.03";"1";"1";"0";"4";"N";"0.84";"None";"10.35";"3.94";"1.17";"1";"MOL";"0";"14";"1";"1";"0";"303.0484";"-1.03";"BASE";"C12H19ClIN";"CC(C)NC(C)Cc1ccc([123I])cc1.Cl";"AFLDFEASYWNJGX-FOHXBPHZSA-N"
"CHEMBL4301787";"NOX-100";"";"Small molecule";"2.0";"271.36";"";"";"-2.43";"104.39";"6";"6";"1";"6";"N";"0.24";"2.00";"None";"-1.92";"-3.06";"0";"MOL";"0";"16";"6";"5";"0";"271.0548";"0.34";"ACID";"C8H17NO5S2";"CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=S)S";"IBVJFULICYLKCE-BDVNFPICSA-N"
"CHEMBL2105743";"OLODATEROL HYDROCHLORIDE";"BI 1744 CL|BI-1744 CL|BI-1744-CL|OLODATEROL HYDROCHLORIDE|STRIVERDI RESPIMAT";"Small molecule";"4.0";"422.91";"3";"8";"2.38";"100.05";"6";"4";"0";"7";"N";"0.58";"9.22";"9.84";"1.19";"-0.18";"2";"MOL";"0";"28";"7";"4";"0";"386.1842";"0.15";"BASE";"C21H27ClN2O5";"COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1.Cl";"KCEHVJZZIGJAAW-FERBBOLQSA-N"
"CHEMBL3301612";"ENCORAFENIB";"BRAFTOVI|ENCORAFENIB|Encorafenib|LGX-818|LGX818|NVP-LGX-818-NXA|NVP-LGX818|NVP-LGX818-NXA";"Small molecule";"4.0";"540.02";"307";"329";"3.91";"140.13";"9";"3";"1";"9";"N";"0.37";"8.45";"3.08";"2.65";"2.61";"3";"MOL";"0";"36";"11";"3";"2";"539.1518";"-1.50";"NEUTRAL";"C22H27ClFN7O4S";"COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1";"CMJCXYNUCSMDBY-ZDUSSCGKSA-N"
"CHEMBL1921847";"ATICAPRANT";"ATICAPRANT|CERC-501|JNJ-67953964|JNJ-67953964-AAA|JSPA-0658|JSPA0658|LY-2456302|LY2456302";"Small molecule";"3.0";"418.51";"6";"57";"5.67";"55.56";"3";"1";"1";"6";"N";"0.56";"13.87";"8.97";"5.63";"4.05";"3";"MOL";"0";"31";"4";"2";"1";"418.2057";"-1.10";"BASE";"C26H27FN2O2";"Cc1cc(C)cc([C@@H]2CCCN2Cc2ccc(Oc3ccc(C(N)=O)cc3F)cc2)c1";"ZHPMYDSXGRRERG-DEOSSOPVSA-N"
"CHEMBL4650336";"EMVODODSTAT";"EMVODODSTAT|PTC-299|PTC299";"Small molecule";"2.0";"467.35";"";"";"6.63";"54.56";"3";"1";"1";"3";"N";"0.37";"None";"None";"6.31";"6.31";"4";"MOL";"0";"32";"5";"1";"1";"466.0851";"-0.57";"NEUTRAL";"C25H20Cl2N2O3";"COc1ccc([C@H]2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1";"SRSHBZRURUNOSM-DEOSSOPVSA-N"
"CHEMBL3039530";"ABEDITEROL";"ABEDITEROL|Abediterol|LAS-100977|LAS100977";"Small molecule";"2.0";"460.52";"3";"5";"4.23";"94.58";"5";"4";"0";"13";"N";"0.29";"8.51";"9.74";"3.07";"2.12";"3";"MOL";"0";"33";"6";"4";"0";"460.2174";"-0.09";"BASE";"C25H30F2N2O4";"O=c1ccc2c([C@@H](O)CNCCCCCCOCC(F)(F)c3ccccc3)ccc(O)c2[nH]1";"SFYAXIFVXBKRPK-QFIPXVFZSA-N"
"CHEMBL2111100";"MIFAMURTIDE";"L-MTP-PE|MIFAMURTIDE";"Small molecule";"4.0";"1237.52";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1236.7485";"None";"None";"C59H109N6O19P";"CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)[C@H](C)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C(N)=O)OC(=O)CCCCCCCCCCCCCCC";"JMUHBNWAORSSBD-WKYWBUFDSA-N"
"CHEMBL1230165";"SILMITASERTIB";"CX 4945|CX-4945|CX-4945 FREE ACID|CX4945|SILMITASERTIB|Silmitasertib";"Small molecule";"2.0";"349.78";"367";"1431";"4.88";"75.11";"4";"2";"0";"3";"N";"0.52";"3.02";"4.61";"3.29";"0.94";"4";"MOL";"0";"25";"5";"2";"0";"349.0618";"-1.20";"ACID";"C19H12ClN3O2";"O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12";"MUOKSQABCJCOPU-UHFFFAOYSA-N"
"CHEMBL230158";"SELADELPAR";"MBX-8025|RWJ-800025|SELADELPAR";"Small molecule";"3.0";"444.47";"5";"12";"5.05";"64.99";"5";"1";"1";"11";"N";"0.49";"3.58";"None";"5.07";"1.72";"2";"MOL";"0";"30";"5";"1";"1";"444.1218";"-0.87";"ACID";"C21H23F3O5S";"CCO[C@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1";"JWHYSEDOYMYMNM-QGZVFWFLSA-N"
"CHEMBL4297902";"AZX-100";"AZX-100|AZX100";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1200624";"ETHYNODIOL DIACETATE";"ETHYNODIOL DIACETATE|ETYNODIOL|ETYNODIOL ACETATE|ETYNODIOL DIACETATE|FEMULEN|NSC-759288|SC 11800|SC-11800";"Small molecule";"4.0";"384.52";"116";"292";"4.43";"52.60";"4";"0";"0";"2";"N";"0.40";"None";"None";"3.69";"3.69";"0";"MOL";"0";"28";"4";"0";"0";"384.2301";"2.06";"NEUTRAL";"C24H32O4";"C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)CC[C@@H]4[C@H]3CC[C@@]21C";"ONKUMRGIYFNPJW-KIEAKMPYSA-N"
"CHEMBL1201190";"LEVOCETIRIZINE DIHYDROCHLORIDE";"CETIRIZINE (R)-FORM DIHYDROCHLORIDE|CETIRIZINE HYDROCHLORIDE (R)-|LEVOCETIRIZINE DIHYDROCHLORIDE|LEVOCETIRIZINE HYDROCHLORIDE|LEVOCETIRIZINE MONOHYDROCHLORIDE|NSC-758898|UCB 28556|UCB-28556|XUSAL|XYZAL ALLERGY 24HR|XYZALL|Xyzal";"Small molecule";"4.0";"461.82";"8";"29";"3.15";"53.01";"4";"1";"0";"8";"N";"0.70";"3.59";"7.42";"0.87";"0.65";"2";"MOL";"0";"27";"5";"1";"0";"388.1554";"-1.21";"ACID";"C21H27Cl3N2O3";"Cl.Cl.O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1";"PGLIUCLTXOYQMV-GHVWMZMZSA-N"
"CHEMBL4650334";"ALDUMASTAT";"ALDUMASTAT|G-504572|G504572|GLPG-1972|GLPG1972|S-201086|S201086";"Small molecule";"2.0";"406.43";"28";"77";"1.77";"81.75";"4";"2";"0";"5";"N";"0.73";"8.90";"None";"1.70";"1.69";"1";"MOL";"0";"29";"7";"2";"0";"406.1816";"-1.09";"NEUTRAL";"C20H24F2N4O3";"C[C@H]1CN(C(=O)CC[C@@]2(C3CC3)NC(=O)NC2=O)CCN1c1cc(F)cc(F)c1";"CMLVKUWQFZQPPS-YUNKPMOVSA-N"
"CHEMBL1200329";"TIZANIDINE HYDROCHLORIDE";"AN-021|AN021|DS 103-282|DS-103-282|SIRDALUD|SIRDALUD MR|TIZANIDINE (AS HYDROCHLORIDE)|TIZANIDINE HCL|TIZANIDINE HYDROCHLORIDE|Zanaflex";"Small molecule";"4.0";"290.18";"40";"1032";"1.72";"62.20";"6";"2";"0";"1";"N";"0.81";"None";"7.49";"2.02";"1.68";"2";"MOL";"0";"16";"5";"2";"0";"253.0189";"-1.71";"NEUTRAL";"C9H9Cl2N5S";"Cl.Clc1ccc2nsnc2c1NC1=NCCN1";"ZWUKMNZJRDGCTQ-UHFFFAOYSA-N"
"CHEMBL451";"CHLORDIAZEPOXIDE";"A-Poxide|CHLORDIAZEPOXIDE|CHLORDIAZEPOXIDE CIV|CLOPOXIDE|Chlordiazachel|Chlordiazepoxide|Clopoxide|LIBRELEASE|LIBRITABS|Librium|Lygen|SARLIB|Trakipeal|Zeisin";"Small molecule";"4.0";"299.76";"160";"1019";"2.95";"50.46";"3";"1";"0";"1";"Y";"0.65";"-2.69";"7.06";"0.19";"1.81";"2";"MOL";"0";"21";"4";"1";"0";"299.0825";"-0.40";"ACID";"C16H14ClN3O";"CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1";"ANTSCNMPPGJYLG-UHFFFAOYSA-N"
"CHEMBL241694";"ETHISTERONE";"ANHYDROHYDROXYPROGESTERONE|ETHISTERONE|NSC-9565|Ora-Lutin|PREGNENINOLONE|Pranone|Syngestrotabs|Trosinone";"Small molecule";"3.0";"312.45";"123";"522";"3.88";"37.30";"2";"1";"0";"0";"N";"0.69";"None";"None";"3.52";"3.52";"0";"MOL";"0";"23";"2";"1";"0";"312.2089";"1.79";"NEUTRAL";"C21H28O2";"C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C";"CHNXZKVNWQUJIB-CEGNMAFCSA-N"
"CHEMBL431";"SPIRAPRIL";"SPIRAPRIL|Spirapril";"Small molecule";"4.0";"466.63";"6";"13";"2.39";"95.94";"7";"2";"0";"9";"N";"0.54";"3.62";"5.20";"1.60";"-0.03";"1";"MOL";"0";"31";"7";"2";"0";"466.1596";"-0.12";"ACID";"C22H30N2O5S2";"CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2";"HRWCVUIFMSZDJS-SZMVWBNQSA-N"
"CHEMBL1201168";"ISOCARBOXAZID";"ENERZER|ISOCARBOXAZID|MARPLAN|NSC-169893|RO 5-0831|RO-5-0831";"Small molecule";"4.0";"231.25";"22";"66";"1.42";"67.16";"4";"2";"0";"4";"N";"0.78";"10.42";"2.83";"1.43";"1.43";"2";"MOL";"0";"17";"5";"2";"0";"231.1008";"-1.96";"NEUTRAL";"C12H13N3O2";"Cc1cc(C(=O)NNCc2ccccc2)no1";"XKFPYPQQHFEXRZ-UHFFFAOYSA-N"
"CHEMBL1880349";"2-DEOXY-D-GLUCOSE";"2-DEOXY-D-GLUCOSE|2-DEOXY-D-MANNOSE|2-Deoxy-D-glucose|BA 2758|BA-2758|D-ARABINO-2-DESOXYHEXOSE|NSC-15193";"Small molecule";"3.0";"164.16";"4";"5";"-2.19";"90.15";"5";"4";"0";"1";"N";"0.35";"12.29";"None";"-2.03";"-2.03";"0";"MOL";"0";"11";"5";"4";"0";"164.0685";"2.63";"NEUTRAL";"C6H12O5";"OCC1OC(O)CC(O)C1O";"PMMURAAUARKVCB-UHFFFAOYSA-N"
"CHEMBL3260567";"VACTOSERTIB";"EW-7197|TEW 7197|TEW-7197|VACTOSERTIB";"Small molecule";"2.0";"399.43";"34";"181";"4.24";"83.79";"6";"2";"0";"5";"N";"0.46";"10.77";"4.59";"3.36";"3.36";"5";"MOL";"0";"30";"7";"2";"0";"399.1608";"-1.92";"NEUTRAL";"C22H18FN7";"Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1";"FJCDSQATIJKQKA-UHFFFAOYSA-N"
"CHEMBL1197091";"HALOFUGINONE";"HALOCUR|HALOFUGINON|HALOFUGINONE|HT-100";"Small molecule";"2.0";"414.69";"2";"6";"1.88";"84.22";"6";"2";"0";"4";"N";"0.80";"None";"9.28";"1.71";"-0.16";"2";"MOL";"0";"24";"6";"2";"0";"413.0142";"-0.09";"BASE";"C16H17BrClN3O3";"O=C(CC1NCCCC1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O";"LVASCWIMLIKXLA-UHFFFAOYSA-N"
"CHEMBL4297181";"SAMOTOLISIB";"LY 3023414|LY-3023414|LY3023414|SAMOTOLISIB";"Small molecule";"2.0";"406.49";"2";"4";"3.21";"82.17";"7";"1";"0";"5";"N";"0.55";"None";"4.31";"2.12";"2.12";"4";"MOL";"0";"30";"7";"1";"0";"406.2005";"-0.54";"NEUTRAL";"C23H26N4O3";"CO[C@@H](C)Cn1c(=O)n(C)c2cnc3ccc(-c4cncc(C(C)(C)O)c4)cc3c21";"ACCFLVVUVBJNGT-AWEZNQCLSA-N"
"CHEMBL2104489";"ANAGESTONE ACETATE";"ANAGESTONE|ANAGESTONE ACETATE|Anatropin|NSC-73880|ORF-1658";"Small molecule";"4.0";"372.55";"";"";"5.48";"43.37";"3";"0";"1";"2";"N";"0.48";"None";"None";"4.95";"4.95";"0";"MOL";"0";"27";"3";"0";"1";"372.2664";"2.02";"NEUTRAL";"C24H36O3";"CC(=O)O[C@]1(C(C)=O)CCC2[C@@H]3C[C@H](C)C4=CCCC[C@]4(C)[C@H]3CC[C@@]21C";"KDLNOQQQEBKBQM-HDFGVWRLSA-N"
"CHEMBL1090090";"VX-702";"VX-702";"Small molecule";"2.0";"404.32";"874";"910";"3.62";"102.31";"3";"2";"0";"4";"N";"0.65";"13.95";"0.04";"3.23";"3.23";"3";"MOL";"0";"29";"6";"4";"0";"404.0896";"-1.05";"NEUTRAL";"C19H12F4N4O2";"NC(=O)c1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1F";"FYSRKRZDBHOFAY-UHFFFAOYSA-N"
"CHEMBL515";"CHLORAMBUCIL";"AMBOCHLORIN|CB-1348|CHLORAMBUCIL|CHLORAMBUCILUM|CHLORBUTIN|Chlorambucil|ECLORIL|LYMPHOLYSIN|Leukeran|NCI-3088|NSC-3088";"Small molecule";"4.0";"304.22";"311";"1483";"3.38";"40.54";"2";"1";"0";"9";"N";"0.71";"4.46";"1.72";"3.94";"1.09";"1";"MOL";"0";"19";"3";"1";"0";"303.0793";"-0.31";"ACID";"C14H19Cl2NO2";"O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1";"JCKYGMPEJWAADB-UHFFFAOYSA-N"
"CHEMBL288441";"BOSUTINIB";"BOSULIF|BOSUTINIB|BOSUTINIB (AS MONOHYDRATE)|BOSUTINIB HYDRATE|BOSUTINIB MONOHYDRATE|SK-606|SKI-606";"Small molecule";"4.0";"530.46";"1075";"1563";"5.19";"82.88";"8";"1";"2";"9";"N";"0.38";"None";"8.03";"4.09";"3.37";"3";"MOL";"0";"36";"8";"1";"2";"529.1647";"-1.36";"NEUTRAL";"C26H29Cl2N5O3";"COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl";"UBPYILGKFZZVDX-UHFFFAOYSA-N"
"CHEMBL583912";"(-)-EPICATECHIN";"(-)-EPI CATECHIN|(-)-EPICATECHIN|(-)-EPICATECHOL|EPI-CATECHIN|EPI-CATECHOL|EPICATECHIN|EPICATECHOL|L-ACACATECHIN|L-EPICATECHIN|NSC-81161";"Small molecule";"2.0";"290.27";"146";"408";"1.55";"110.38";"6";"5";"0";"1";"N";"0.51";"9.00";"None";"1.80";"1.78";"2";"MOL";"0";"21";"6";"5";"0";"290.0790";"2.30";"NEUTRAL";"C15H14O6";"Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2";"PFTAWBLQPZVEMU-UKRRQHHQSA-N"
"CHEMBL469";"KETOROLAC";"KETOROLAC|Ketorolac";"Small molecule";"4.0";"255.27";"133";"773";"2.29";"59.30";"3";"1";"0";"3";"Y";"0.86";"3.84";"None";"2.28";"-0.96";"2";"MOL";"0";"19";"4";"1";"0";"255.0895";"-0.45";"ACID";"C15H13NO3";"O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O";"OZWKMVRBQXNZKK-UHFFFAOYSA-N"
"CHEMBL185885";"AES-103";"5-(HYDROXYMETHYL)-2-FURALDEHYDE|5-(HYDROXYMETHYL)-2-FURANCARBONAL|5-(HYDROXYMETHYL)-2-FURFURAL|5-HYDROXYMETHYL-2-FURFURALDEHYDE|AES-103|NSC-40738";"Small molecule";"2.0";"126.11";"22";"42";"0.58";"50.44";"3";"1";"0";"2";"Y";"0.59";"13.65";"None";"-0.10";"-0.10";"1";"MOL";"0";"9";"3";"1";"0";"126.0317";"0.62";"NEUTRAL";"C6H6O3";"O=Cc1ccc(CO)o1";"NOEGNKMFWQHSLB-UHFFFAOYSA-N"
"CHEMBL522892";"DOVITINIB";"CHIR-258|DOVITINIB|Dovitinib|GFKI-258|NVP-TKI258|TKI-258";"Small molecule";"3.0";"392.44";"504";"1363";"2.54";"94.04";"5";"3";"0";"2";"N";"0.49";"8.56";"7.87";"1.35";"1.04";"4";"MOL";"0";"29";"7";"4";"0";"392.1761";"-1.30";"NEUTRAL";"C21H21FN6O";"CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1";"PIQCTGMSNWUMAF-UHFFFAOYSA-N"
"CHEMBL3301597";"FERRIC CITRATE";"AURYXIA|FERRIC CITRATE|JTT-751|KRX-0502|NSC-112227";"Small molecule";"4.0";"262.96";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"244.9385";"None";"None";"C6H7FeO8";"";""
"CHEMBL4297887";"GSK-2586881";"ALUNACEDASE ALFA|APN-01|APN01|GSK-2586881|GSK2586881";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108780";"POLYETHYLENE GLYCOL 4000";"Atpeg 4000|CARBOWAX 4000|DULCOBALANCE|FORLAX|IDROLAX|LIPOXOL 4000 MED|MACROGOL 4000|PEG 4000|PEG-85|PEG-90|PLURACARE E 4000|POLYETHYLENE GLYCOL 4000|POLYGLYKOL 4000|SABOPEG 4000|TOHO PEG NO. 4000|UNIPEG-4000 X";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1200983";"GALLIUM NITRATE";"GALLIUM NITRATE|GALLIUM NITRATE (ANHYDROUS)|GALLIUM NITRATE ANHYDROUS|GALLIUM NITRATE NONAHYDRATE|Ganite|NITRIC ACID, GALLIUM SALT|NSC-15200";"Small molecule";"4.0";"255.74";"1";"2";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"1";"None";"None";"None";"None";"254.8890";"None";"None";"GaN3O9";"";""
"CHEMBL3545100";"ASP7991";"ASP7991";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2109009";"CELLULOSE, MICROCRYSTALLINE";"Avicel PH|CELLULOSE, CRYSTALLINE|CELLULOSE, DISPERSIBLE|CELLULOSE, MICROCRYSTALLINE|CRYSTALLINE CELLULOSE|DISPERSIBLE CELLULOSE|E460|MICROCRYSTALLINE CELLULOSE";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297285";"HEME ARGINATE";"HAEM ARGINATE|HEME ARGINATE";"Small molecule";"4.0";"792.72";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"792.3035";"None";"None";"C40H48FeN8O6+2";"";""
"CHEMBL3301576";"PEGPLERANIB SODIUM";"E-01AJ|E-10030|E01AJ|E10030|Fovista|PEGPLERANIB SODIUM|X-01E|X01E";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545174";"GSK2881078";"GSK2881078";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4650407";"MATRIX-M1 ADJUVANT";"MATRIX-M|MATRIX-M1 ADJUVANT";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545111";"HEMAY-022";"Hemay-022";"Small molecule";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3707316";"ND0801";"ND0801";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4594559";"INCAGN-02385";"INCAGN 02385|INCAGN-02385|INCAGN02385|TUPARSTOBART";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1200943";"MERSALYL";"MERCURAMIDE|MERSALYL|MERSALYL SODIUM|Salyrgan";"Small molecule";"4.0";"505.85";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"507.0582";"None";"None";"C13H16HgNNaO6";"";""
"CHEMBL2107883";"REPAGERMANIUM";"REPAGERMANIUM";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3833359";"COBAMAMIDE";"5'-DEOXYADENOSYL-B12|5'-DEOXYADENOSYLCOBALAMIN|ADEMIDE|ADENOSYL-B12|ADOCBL|CALOMIDE|COBALTAMIN S|COBAMAMIDE|COBAMAMIDUM|COBANZYME|COENZILE|COENZYME B12|DIBENCOZIDE|DIBENZCOZAMIDE|DIMEBENZCOZAMIDE|ENZICOBA|HERACLENE|HL-009|INDUSIL|LM 176|LM-176|NSC-757791|VITAMIN B12 COENZYME";"Unknown";"2.0";"1579.61";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"1578.6583";"None";"None";"C72H100CoN18O17P";"";""
"CHEMBL2108113";"SESAME OIL";"MAYOU|OLEUM SESAMI|SESAME|SESAME OIL|SESAME WHOLE|SESAMUM INDICUM|SESAMUM INDICUM (SESAME) SEED BUTTER|SESAMUM INDICUM OIL|SESAMUM INDICUM SEED OIL|SESAMUM INDICUM WHOLE";"Small molecule";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201529";"TECHNETIUM TC 99M SULFUR COLLOID";"99MTC-LABELED SULFUR COLLOID|AN-SULFUR COLLOID|AN-Sulfur Colloid Kit|TC99M-SULFUR COLLOID|TECHNETIUM (99MTC) SULFUR COLLOID|TECHNETIUM TC 99M SULFUR COLLOID|TECHNETIUM TC-99M SULFUR COLLOID|TECHNETIUM TC-99M SULFUR COLLOID KIT|TechneColl|TechneScan Sulfur Colloid|Technetium Tc 99m TSC|Technetium tc-99m sulfur colloid|Tesuloid";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201458";"ETHIODIZED OIL";"ETHIODIZED OIL|Ethiodol|LIPIODOL";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201519";"VITAMIN K";"VITAMIN K";"Unknown";"4.0";"";"17";"19";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2109208";"MARITIME PINE";"CLUSTER PINE WHOLE|MARITIME PINE|MARITIME PINE WHOLE|PINUS LEMONIANA WHOLE|PINUS NIGRESCENS WHOLE|PINUS PINASTER|PINUS PINASTER BARK|PINUS PINASTER BARK EXTRACT|PINUS PINASTER WHOLE|PINUS SYRTICA WHOLE|PYCNOGENOL";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108778";"POLIOVIRUS VACCINE LIVE ORAL";"Orimune|POLIOVIRUS VACCINE LIVE ORAL";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108481";"ANCROD";"ACC-C|ANCROD|ARVIN|ARWIN|EC 3.4.21.74|PROTEIN C ACTIVATOR|PROTEINASE, AGKISTRODON SERINE|VENOMBIN-A|VIPRINEX|Venacil";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2109199";"MUCOPOLYSACCHARIDE POLYSULFATE";"MUCOPOLYSACCHARIDE POLYSULFATE";"Small molecule";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4594479";"IRX-2";"CYTOKINE-BASED BIOLOGIC AGENT IRX-2|IRX 2|IRX-2";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297688";"ADU-S100";"ADU S100|ADU-S100|CDN AGONIST ADU-S100|MIW815|MW-815";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297943";"ECHINACEA, UNSPECIFIED";"CONEFLOWER|ECHINACEA|ECHINACEA JUICE|ECHINACEA, UNSPECIFIED";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108163";"ULINASTATIN";"AER-002|BIKUNIN|ESTOTIN|MINGIN|MIRACLID|TRYPSIN INHIBITOR UTI-1|ULINASTATIN|URINARY TRYPSIN INHIBITOR 1|URINASTATIN|URISTATIN";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4298079";"SEPHB4-HSA";"RECOMBINANT EPHB4-HSA FUSION PROTEIN|SEPHB4-HSA";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297812";"PREP-001";"JNJ-43260295|POLY I:POLY C|POLY-INOSINE:POLY-CYTOSINE|PREP-001";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4594485";"OLAPTESED PEGOL";"NOX-A12 FREE ACID|OLAPTESED PEGOL";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4298196";"VEVERIMER";"TRC-101|TRC101|VEVERIMER";"Small molecule";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108918";"CHAMOMILE";"B2045|BLUE CHAMOMILE FLOWER|CHAMOMILE|CHAMOMILE FLOWER, GERMAN|CHAMOMILE FLOWERS|CHAMOMILE TEA|CHAMOMILE WHOLE|CHAMOMILLA|CHAMOMILLA CHAMOMILLA FLOWER|CHAMOMILLA FLOWER|CHAMOMILLA RECUTITA FLOWER|CHAMOMILLA VULGARIS FLOWER|CHAMOMILLA WHOLE|GERMAN CHAMOMILE|GERMAN CHAMOMILE FLOWER|GERMAN CHAMOMILE WHOLE|HUNGARIAN CHAMOMILE FLOWER|HUNGARIAN CHAMOMILE WHOLE|MATRICARIA CHAMOMILLA|MATRICARIA CHAMOMILLA FLOWER|MATRICARIA FLOWER|MATRICARIA RECUTITA|MATRICARIA RECUTITA FLOWER|MATRICARIA RECUTITA FLOWER DRY EXTRACT|MATRICARIA RECUTITA FLOWER EXTRACT|MATRICARIA RECUTITA L. FLOWER|MATRICARIA SUAVEOLENS FLOWER|MATRICARIA WHOLE|MATRICARIAE FLOS|MAYWEED FLOWER|PINEAPPLE WEED WHOLE|SCENTED MAYWEED FLOWER|SCENTED MAYWEED WHOLE|SWEET FALSE CHAMOMILE FLOWER|SWEET FALSE CHAMOMILE WHOLE|TRUE CHAMOMILE FLOWER|TRUE CHAMOMILE WHOLE|WILD CHAMOMILE FLOWER|WILD CHAMOMILE WHOLE";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545427";"CM-082";"CM-082";"Small molecule";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297845";"TRU-015";"PF-5212374|TRU-015";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297556";"MM-111";"MM 111|MM-111";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4298127";"VRC-01LS";"VRC-01LS|VRC-HIVMAB080-00-AB|VRC01LS";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297721";"CDX-1140";"CDX 1140|CDX-1140|CDX1140";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL604608";"FRUCTOSE";"D-FRUCTOSE|DIETADE DIETARY FOODS|FRUCTOSE|Fructose|LEVULOSE|NEVULOSE|NSC-760385|NSC-9250|SUGAR FRUIT FINE|TOPIRAMATE IMPURITY, FRUCTOSE-";"Small molecule";"4.0";"180.16";"3";"7";"-3.22";"110.38";"6";"5";"0";"2";"N";"0.31";"10.28";"None";"-2.76";"-2.76";"0";"MOL";"0";"12";"6";"5";"0";"180.0634";"2.49";"NEUTRAL";"C6H12O6";"OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O";"RFSUNEUAIZKAJO-ARQDHWQXSA-N"
"CHEMBL4297993";"EMD-1201081";"EMD-1201081|HYB-2055|IMO-2055|IMOXINE";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4297994";"TILSOTOLIMOD SODIUM";"IMO-2125 sodium|TILSOTOLIMOD SODIUM|TLR9 AGONIST IMO-2125";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201622";"PORACTANT ALFA";"CHF-6440 COMPONENT PORACTANT ALFA|Curosurf|PORACTANT ALFA|Poractant Alfa";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"SEQ";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1238";"AZELAIC ACID";"ANCHOIC ACID|AZELAIC ACID|AZELATE|Azelex|Finacea|LEPARGYLIC ACID|NSC-19493|SKINOREN|ZK 62498|ZK-62498";"Small molecule";"4.0";"188.22";"30";"85";"1.89";"74.60";"2";"2";"0";"8";"N";"0.57";"4.15";"None";"1.82";"-3.65";"0";"MOL";"0";"13";"4";"2";"0";"188.1049";"0.43";"ACID";"C9H16O4";"O=C(O)CCCCCCCC(=O)O";"BDJRBEYXGGNYIS-UHFFFAOYSA-N"
"CHEMBL413";"SIROLIMUS";"AY-22989|FYARRO|HYFTOR|L04AA10|NPC-12G|NSC-226080|RAPALIMUS|RAPAMYCIN|Rapamune|SIROLIMUS|SM-88 COMPONENT SIROLIMUS|WY-090217";"Small molecule";"4.0";"914.19";"953";"2665";"6.18";"195.43";"13";"3";"3";"6";"N";"0.16";"9.96";"None";"7.45";"7.45";"0";"MOL";"0";"65";"14";"3";"3";"913.5551";"1.94";"NEUTRAL";"C51H79NO13";"CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C";"QFJCIRLUMZQUOT-HPLJOQBZSA-N"
"CHEMBL636";"RIVASTIGMINE";"ALZEST|ELUDEN|ENA-713|ENA-713D|ERASTIG|Exelon|KERSTIPON|NIMVASTID|ONO-2540|PROMETAX|RIVASTIGMINE|RIVASTIGMINE HEXAL|RIVASTIGMINE SANDOZ|RIVASTIGMINE TEVA|SDZ-212-713|SDZ-212713|SDZ-ENA-713|SOMNITON|VOLEZE";"Small molecule";"4.0";"250.34";"45";"455";"2.76";"32.78";"3";"0";"0";"4";"N";"0.82";"None";"8.80";"2.41";"1.00";"1";"MOL";"0";"18";"4";"0";"0";"250.1681";"-0.98";"BASE";"C14H22N2O2";"CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1";"XSVMFMHYUFZWBK-NSHDSACASA-N"
"CHEMBL2105680";"RIFAMYCIN SODIUM";"AEMCOLO|CB-01-11|CB-0111|RIFAMASTENE|RIFAMYCIN|RIFAMYCIN SODIUM|RIFAMYCIN SV|RIFAMYCIN SV SODIUM SALT";"Small molecule";"4.0";"719.76";"2";"2";"4.75";"201.31";"12";"6";"3";"2";"N";"0.14";"7.09";"None";"4.17";"3.68";"2";"MOL";"0";"50";"13";"6";"3";"697.3098";"2.39";"NEUTRAL";"C37H46NNaO12";"CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C.[Na+]";"YVOFSHPIJOYKSH-NLYBMVFSSA-M"
"CHEMBL1200974";"CARBINOXAMINE MALEATE";"CARBINOXAMINE MALEATE|Clistin|DAVENOL|KARBINAL ER|NSC-62362";"Small molecule";"4.0";"406.87";"14";"29";"3.40";"25.36";"3";"0";"0";"6";"N";"0.82";"None";"8.87";"3.27";"1.79";"2";"MOL";"0";"20";"3";"0";"0";"290.1186";"-1.33";"BASE";"C20H23ClN2O5";"CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O";"GVNWHCVWDRNXAZ-BTJKTKAUSA-N"
"CHEMBL28218";"BROMPERIDOL";"BROMPERIDOL|IMPROMEN|NSC-759275|R 11,333|R-11333";"Small molecule";"4.0";"420.32";"25";"206";"4.53";"40.54";"3";"1";"0";"6";"N";"0.70";"13.97";"8.07";"3.83";"3.07";"2";"MOL";"0";"26";"3";"1";"0";"419.0896";"-0.84";"NEUTRAL";"C21H23BrFNO2";"O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1";"RKLNONIVDFXQRX-UHFFFAOYSA-N"
"CHEMBL633";"AMIODARONE";"AMIODARONE|Amiodarone|Cordarone|L-3428|Pacerone|SKF 33134-A";"Small molecule";"4.0";"645.32";"224";"2464";"6.94";"42.68";"4";"0";"2";"11";"N";"0.17";"None";"8.47";"7.64";"6.53";"3";"MOL";"0";"31";"4";"0";"2";"645.0237";"-0.38";"NEUTRAL";"C25H29I2NO3";"CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1";"IYIKLHRQXLHMJQ-UHFFFAOYSA-N"
"CHEMBL1201362";"CLOBETASOL";"CLOBETASOL";"Small molecule";"2.0";"410.91";"6";"71";"3.14";"74.60";"4";"2";"0";"2";"N";"0.69";"12.47";"None";"3.04";"3.04";"0";"MOL";"0";"28";"4";"2";"0";"410.1660";"2.02";"NEUTRAL";"C22H28ClFO4";"C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CCl";"FCSHDIVRCWTZOX-DVTGEIKXSA-N"
"CHEMBL951";"IOPHENDYLATE";"ETHYL 10-(IODOPHENYL)UNDECANOATE|ETHYL 10-(P-IODOPHENYL)UNDECYLATE|IOFENDYLATE|IOPHENDYLATE|Iophendylate|JOFENDYLATE|Pantopaque";"Small molecule";"4.0";"416.34";"1";"6";"6.08";"26.30";"2";"0";"1";"11";"N";"0.25";"None";"None";"6.89";"6.89";"1";"MOL";"0";"22";"2";"0";"1";"416.1212";"-0.20";"None";"C19H29IO2";"CCOC(=O)CCCCCCCCC(C)c1ccc(I)cc1";"LAYLQVBQIBQVLL-UHFFFAOYSA-N"
"CHEMBL359744";"DOXORUBICIN HYDROCHLORIDE";"ADRIABLASTINA CS|ADRIAMYCIN PFS|ADRIAMYCIN, HYDROCHLORIDE|Adriamycin|Adriamycin rdf|CAELYX|DOXIL (LIPOSOMAL)|DOXORUBICIN CITRATE|DOXORUBICIN CITRIC ACID SALT|DOXORUBICIN HCL|DOXORUBICIN HYDROCHLORIDE|DOXORUBICIN HYDROCHLORIDE (LIPOSOMAL)|DOXORUBICIN LIPOSOMAL COMPLEX OF THE HYDROCHLORIDE|DOXORUBICINI HYDROCHLORIDUM|Doxil|Doxorubicin Hydrochloride|HYDROXYDAUNOMYCIN HYDROCHLORIDE|LIPOSOMAL DOXORUBICIN HYDROCHLORIDE|MYOCET|Rubex";"Small molecule";"4.0";"579.99";"252";"1476";"0.00";"206.07";"12";"6";"3";"5";"N";"0.24";"8.00";"9.03";"0.53";"0.10";"2";"MOL";"0";"39";"12";"7";"3";"543.1741";"1.81";"BASE";"C27H30ClNO11";"COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl";"MWWSFMDVAYGXBV-RUELKSSGSA-N"
"CHEMBL370143";"PAROMOMYCIN";"AMINOSIDIN|ANTIBIOTIC 503-3|ANTIBIOTIC SF 767B|ANTIBIOTIC SF-767B|Aminosidine|CATENULIN|CRESTOMYCIN|ESTOMYCIN|GABROMYCIN|HYDROXYMYCIN|MONOMYCIN A|Monomycin|NEOMYCIN E|PAROMOMYCIN|PAROMOMYCIN I|PAUCIMYCIN|QUINTOMYCIN C|R 400|R-400";"Small molecule";"4.0";"615.63";"51";"340";"-8.86";"347.32";"19";"13";"3";"9";"N";"0.11";"12.15";"9.59";"-8.31";"-13.96";"0";"MOL";"0";"42";"19";"18";"3";"615.2963";"1.16";"BASE";"C23H45N5O14";"NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O";"UOZODPSAJZTQNH-LSWIJEOBSA-N"
"CHEMBL27769";"STANOLONE";"4-DIHYDROTESTOSTERONE|5ALPHA-DIHYDROTESTOSTERONE|ANABOLEX|ANDRACTIM|ANDROSTANOLONE|DIHYDROTESTOSTERONE|DIHYDROTESTOSTERONE (DHT)|NSC-10972|Neodrol|STANOLONE";"Small molecule";"2.0";"290.45";"161";"568";"3.96";"37.30";"2";"1";"0";"0";"N";"0.73";"None";"None";"3.41";"3.41";"0";"MOL";"0";"21";"2";"1";"0";"290.2246";"2.41";"NEUTRAL";"C19H30O2";"C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12";"NVKAWKQGWWIWPM-ABEVXSGRSA-N"
"CHEMBL66115";"DEOXYCYTIDINE";"2'-Deoxycytidine|DEOXYCYTIDINE|DOXECITINE";"Small molecule";"2.0";"227.22";"35";"70";"-1.53";"110.60";"7";"3";"0";"2";"N";"0.56";"13.89";"None";"-1.90";"-1.90";"1";"MOL";"0";"16";"7";"4";"0";"227.0906";"1.51";"NEUTRAL";"C9H13N3O4";"Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1";"CKTSBUTUHBMZGZ-SHYZEUOFSA-N"
"CHEMBL7568";"QUINACRINE";"ATABRINE|GNF-Pf-5448|MEPACRINE|QUINACRINE";"Small molecule";"2.0";"399.97";"214";"604";"5.97";"37.39";"4";"1";"1";"9";"N";"0.45";"None";"10.33";"5.15";"1.39";"3";"MOL";"0";"28";"4";"1";"1";"399.2077";"-0.99";"BASE";"C23H30ClN3O";"CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12";"GPKJTRJOBQGKQK-UHFFFAOYSA-N"
"CHEMBL529437";"COCAINE HYDROCHLORIDE";"COCAINE HCL|COCAINE HYDROCHLORIDE|COCAINE HYDROCHLORIDE CII|COCAINE MURIATE|COCAINUM MURIATICUM|GOPRELTO|MCV 4526|NIH 8211|NSC-25263|NUMBRINO|RX-0041-002";"Small molecule";"4.0";"339.82";"11";"21";"1.87";"55.84";"5";"0";"0";"3";"N";"0.80";"None";"8.85";"2.28";"0.82";"1";"MOL";"0";"22";"5";"0";"0";"303.1471";"0.93";"BASE";"C17H22ClNO4";"COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C.Cl";"PIQVDUKEQYOJNR-VZXSFKIWSA-N"
"CHEMBL1736";"METRIZOIC ACID";"METRIZOIC ACID|Metrizoate|V08AA02";"Small molecule";"4.0";"627.94";"7";"14";"3.14";"86.71";"3";"2";"1";"3";"N";"0.50";"2.16";"None";"2.76";"-0.76";"1";"MOL";"0";"21";"6";"2";"1";"627.7853";"-0.58";"ACID";"C12H11I3N2O4";"CC(=O)Nc1c(I)c(C(=O)O)c(I)c(N(C)C(C)=O)c1I";"GGGDNPWHMNJRFN-UHFFFAOYSA-N"
"CHEMBL439849";"VILAZODONE";"EMD 515259|EMD-515259|EMD-68-843|VILAZODONE";"Small molecule";"4.0";"441.54";"39";"80";"4.03";"102.29";"5";"2";"0";"7";"N";"0.42";"None";"8.60";"3.72";"2.49";"4";"MOL";"0";"33";"7";"3";"0";"441.2165";"-1.20";"BASE";"C26H27N5O2";"N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1";"SGEGOXDYSFKCPT-UHFFFAOYSA-N"
"CHEMBL1535";"HYDROXYCHLOROQUINE";"HYDROXYCHLOROQUINE|Hydroxychloroquine|POLIRREUMIN";"Small molecule";"4.0";"335.88";"128";"393";"3.78";"48.39";"4";"2";"0";"9";"N";"0.73";"None";"9.76";"2.89";"0.33";"2";"MOL";"0";"23";"4";"2";"0";"335.1764";"-1.23";"BASE";"C18H26ClN3O";"CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12";"XXSMGPRMXLTPCZ-UHFFFAOYSA-N"
"CHEMBL1598608";"AZASETRON";"AZASETRON|AZASETRON HYDROCHLORIDE";"Small molecule";"2.0";"349.82";"113";"725";"1.52";"61.88";"4";"1";"0";"2";"N";"0.88";"13.51";"7.70";"0.67";"0.20";"1";"MOL";"0";"24";"6";"1";"0";"349.1193";"-0.71";"NEUTRAL";"C17H20ClN3O3";"CN1C(=O)COc2c(C(=O)NC3CN4CCC3CC4)cc(Cl)cc21";"WUKZPHOXUVCQOR-UHFFFAOYSA-N"
"CHEMBL297302";"BENPERIDOL";"ANQUIL|BENPERIDOL|BENQUIL|MCN-JR-4584|NSC-170982|R-4584";"Small molecule";"4.0";"381.45";"26";"61";"3.77";"58.10";"4";"1";"0";"6";"N";"0.66";"12.90";"7.35";"3.12";"2.84";"3";"MOL";"0";"28";"5";"1";"0";"381.1853";"-1.40";"NEUTRAL";"C22H24FN3O2";"O=C(CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1";"FEBOTPHFXYHVPL-UHFFFAOYSA-N"
"CHEMBL2105294";"OMEPRAZOLE SODIUM";"H 168/68 SODIUM|Losec Sodium|OMEPRAZOLE (AS SODIUM)|OMEPRAZOLE SODIUM";"Small molecule";"3.0";"367.41";"";"";"2.90";"83.09";"5";"1";"0";"5";"N";"0.72";"9.68";"4.77";"2.43";"2.43";"3";"MOL";"0";"24";"6";"1";"0";"345.1147";"-0.69";"NEUTRAL";"C17H18N3NaO3S";"COc1ccc2[n-]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.[Na+]";"RYXPMWYHEBGTRV-UHFFFAOYSA-N"
"CHEMBL757";"NANDROLONE";"Deca-Durabolin|Durabolin|NANDROLONE|NANDROLONE CIII|NSC-3351|Nandrolone";"Small molecule";"3.0";"274.40";"142";"376";"3.49";"37.30";"2";"1";"0";"0";"N";"0.73";"None";"None";"3.07";"3.07";"0";"MOL";"0";"20";"2";"1";"0";"274.1933";"2.56";"NEUTRAL";"C18H26O2";"C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2O";"NPAGDVCDWIYMMC-IZPLOLCNSA-N"
"CHEMBL298359";"MITOMYCIN A";"6-METHOXY ANALOG OF MITOMYCIN C|MITOMYCIN A|NSC-75986";"Small molecule";"3.0";"349.34";"26";"103";"-0.96";"130.10";"8";"2";"0";"4";"N";"0.49";"None";"5.60";"-0.30";"-0.30";"0";"MOL";"0";"25";"9";"3";"0";"349.1274";"2.30";"NEUTRAL";"C16H19N3O6";"COC1=C(C)C(=O)C2=C(C1=O)[C@@H](COC(N)=O)[C@@]1(OC)[C@H]3N[C@H]3CN21";"HYFMSAFINFJTFH-NGSRAFSJSA-N"
"CHEMBL2035874";"EPROTIROME";"BMS-356384|EPROTIROME|Eprotirome|KB-2115|KB2115";"Small molecule";"3.0";"487.14";"7";"16";"5.25";"95.86";"4";"3";"1";"6";"N";"0.48";"2.21";"None";"5.08";"1.56";"2";"MOL";"0";"26";"6";"3";"1";"484.9473";"-0.32";"ACID";"C18H17Br2NO5";"CC(C)c1cc(Oc2c(Br)cc(NC(=O)CC(=O)O)cc2Br)ccc1O";"VPCSYAVXDAUHLT-UHFFFAOYSA-N"
"CHEMBL1607273";"CETIRIZINE HYDROCHLORIDE";"ALLACAN|ALLERTEK|BECOALLERGY|CETEC|CETIRIZINE DIHYDROCHLORIDE|CETIRIZINE HCL|CETIRIZINE HYDROCHLORIDE|CETIRIZINE HYDROCHLORIDE ALLERGY|CETIRIZINE HYDROCHLORIDE HIVES|CETIRIZINE HYDROCHLORIDE HIVES RELIEF|CETIROCOL|CETRINE|CHILDREN'S CETIRIZINE HYDROCHLORIDE ALLERGY|CHILDREN'S CETIRIZINE HYDROCHLORIDE HIVES RELIEF|CHILDREN'S ZYRTEC ALLERGY|CHILDREN'S ZYRTEC HIVES RELIEF|Cetirizine|NSC-759102|P 071|P-071|PIRITEZE|POLLENSHIELD|QUZYTTIR|ZERVIATE|ZIRALTON|ZIRTEK|ZYNOR|ZYRTEC ALLERGY|ZYRTEC HIVES RELIEF|Zyrtec";"Small molecule";"4.0";"461.82";"11";"23";"3.15";"53.01";"4";"1";"0";"8";"N";"0.70";"3.59";"7.42";"0.87";"0.65";"2";"MOL";"0";"27";"5";"1";"0";"388.1554";"-1.21";"ACID";"C21H27Cl3N2O3";"Cl.Cl.O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1";"PGLIUCLTXOYQMV-UHFFFAOYSA-N"
"CHEMBL486386";"PUERARIN";"DAIDZEIN 8-C-GLUCOSIDE|KAKONEIN|NPI 031G|NSC-380711|PUERARIN|PUERARIN 80 MM";"Small molecule";"2.0";"416.38";"18";"41";"0.39";"160.82";"9";"6";"1";"3";"N";"0.35";"6.03";"None";"-0.03";"-1.36";"3";"MOL";"0";"30";"9";"6";"1";"416.1107";"1.75";"ACID";"C21H20O9";"O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12";"HKEAFJYKMMKDOR-VPRICQMDSA-N"
"CHEMBL1590";"PSEUDOEPHEDRINE";"ACUNASO|ISOEPHEDRINE, D-|NEODURASINA|PSEUDOEPHEDRINE|PSEUDOEPHEDRINE POLISTIREX|Pseudoephedrine";"Small molecule";"4.0";"165.24";"42";"57";"1.33";"32.26";"2";"2";"0";"3";"Y";"0.71";"13.89";"9.52";"1.32";"-0.78";"1";"MOL";"0";"12";"2";"2";"0";"165.1154";"0.43";"BASE";"C10H15NO";"CN[C@@H](C)[C@@H](O)c1ccccc1";"KWGRBVOPPLSCSI-WCBMZHEXSA-N"
"CHEMBL1232111";"OMIGAPIL";"CGP-3466|OMIGAPIL";"Small molecule";"2.0";"275.35";"1";"3";"3.90";"12.47";"2";"0";"0";"3";"N";"0.79";"None";"7.31";"3.80";"3.54";"2";"MOL";"0";"21";"2";"0";"0";"275.1310";"-0.28";"NEUTRAL";"C19H17NO";"C#CCN(C)CC1=Cc2ccccc2Oc2ccccc21";"QLMMOGWZCFQAPU-UHFFFAOYSA-N"
"CHEMBL1082";"AMOXICILLIN";"AMIX 125|AMIX 250|AMIX 500|AMOPEN|AMORAM|AMOXICILLIN|AMOXICILLIN (ANHYDROUS)|AMOXICILLIN (AS TRIHYDRATE)|AMOXICILLIN ANHYDROUS|AMOXICILLIN HYDRATE|AMOXICILLIN PEDIATRIC|AMOXICILLIN TRIHYDRATE|AMOXICILLINE|AMOXICILLINUM TRIHYDRICUM|AMOXIDENT 250|AMOXIDENT 500|AMOXIL FIZTAB|AMOXIL SF|AMOXYCILLIN|AMOXYKE|AMOXYMED|AMRIT|ATOKSILIN|Amoxi-Inject|Amoxi-Tabs|Amoxicilline|Amoxil|Amoxycillin|Aquacil|BRL 2333|BRL-2333|Biomox|DAMOXY|DEDOXIL|DEMOKSIL|Dispermox|FLEMOXIN SOLUTAB|GALENAMOX|LARGOPEN|Larotid|MOKSILIN|MOXATAG|NSC-277174|POLYMOX|PROMOXIL|REMOXIL|RESPILLIN|Robamox|Sumox|TOPRAMOXIN|Trimox|UTIMOX|Vetremox|WYMOX|ZOXYCIL 250|ZOXYCIL 500";"Small molecule";"4.0";"365.41";"335";"3847";"0.02";"132.96";"6";"4";"0";"4";"N";"0.55";"3.23";"7.22";"-2.31";"-2.67";"1";"MOL";"0";"25";"8";"5";"0";"365.1045";"0.94";"ACID";"C16H19N3O5S";"CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O";"LSQZJLSUYDQPKJ-NJBDSQKTSA-N"
"CHEMBL1439";"TAZOBACTAM SODIUM";"CL 307,579|CL-307579|TAZOBACTAM (AS SODIUM)|TAZOBACTAM SODIUM|TAZOBACTAM SODIUM SALT|TAZOBACTUM SODIUM|Tazocillin";"Small molecule";"4.0";"322.28";"21";"95";"-1.52";"122.46";"7";"1";"0";"3";"N";"0.67";"2.86";"0.75";"-1.40";"-4.89";"1";"MOL";"0";"20";"9";"1";"0";"300.0528";"-0.31";"ACID";"C10H11N4NaO5S";"C[C@]1(Cn2ccnn2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]";"RFMIKMMOLPNEDG-QVUDESDKSA-M"
"CHEMBL1625607";"MEBHYDROLIN";"BEXIDAL|FABAHISTIN|INCIDAL|MEBHYDROLIN|MEBHYDROLIN NAPADISILATE|MEBHYDROLIN NAPADISYLATE|NSC-757830|OMERIL";"Small molecule";"4.0";"276.38";"1";"3";"3.68";"8.17";"2";"0";"0";"2";"N";"0.69";"None";"7.17";"3.69";"3.49";"3";"MOL";"0";"21";"2";"0";"0";"276.1626";"-0.68";"NEUTRAL";"C19H20N2";"CN1CCc2c(c3ccccc3n2Cc2ccccc2)C1";"FQQIIPAOSKSOJM-UHFFFAOYSA-N"
"CHEMBL1201052";"MESORIDAZINE BESYLATE";"MESORIDAZINE BENZENESULFONATE|MESORIDAZINE BESILATE|MESORIDAZINE BESYLATE|NSC-760073|Serentil";"Small molecule";"4.0";"544.76";"18";"25";"4.90";"29.54";"4";"0";"0";"4";"N";"0.70";"None";"8.19";"3.57";"2.72";"2";"MOL";"0";"26";"3";"0";"0";"386.1487";"-0.60";"NEUTRAL";"C27H32N2O4S3";"CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21.O=S(=O)(O)c1ccccc1";"CRJHBCPQHRVYBS-UHFFFAOYSA-N"
"CHEMBL2";"PRAZOSIN";"CP-12299|CP-122991|PRAZOSIN|Prazosin";"Small molecule";"4.0";"383.41";"207";"1654";"1.78";"106.95";"8";"1";"0";"4";"N";"0.73";"None";"7.24";"1.65";"1.43";"3";"MOL";"0";"28";"9";"2";"0";"383.1594";"-1.29";"NEUTRAL";"C19H21N5O4";"COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC";"IENZQIKPVFGBNW-UHFFFAOYSA-N"
"CHEMBL566";"URACIL";"BMS-205603-01|FLUOROURACIL SPECIFIED COMPOUND C|HYBAR X|LAMIVUDINE IMPURITY E|LAMIVUDINE IMPURITY E RS|NSC-3970|PYROD|SQ-6201|SQ-7726|SQ-8493|URACIL";"Small molecule";"3.0";"112.09";"75";"96";"-0.94";"65.72";"2";"2";"0";"0";"N";"0.45";"8.80";"None";"-0.86";"-0.87";"1";"MOL";"0";"8";"4";"2";"0";"112.0273";"0.03";"NEUTRAL";"C4H4N2O2";"O=c1cc[nH]c(=O)[nH]1";"ISAKRJDGNUQOIC-UHFFFAOYSA-N"
"CHEMBL3187683";"ARUNDIC ACID";"ARUNDIC ACID|MK-0724|MK0724|ONO-2506PO";"Small molecule";"2.0";"186.29";"1";"4";"3.46";"37.30";"1";"1";"0";"8";"N";"0.59";"5.24";"None";"4.13";"1.98";"0";"MOL";"0";"13";"2";"1";"0";"186.1620";"0.63";"ACID";"C11H22O2";"CCCCCC[C@@H](CCC)C(=O)O";"YCYMCMYLORLIJX-SNVBAGLBSA-N"
"CHEMBL2364968";"ERGOLOID";"";"Small molecule";"4.0";"2330.89";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"2329.2744";"None";"None";"C130H168N20O20";"CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O.CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CCC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12";"ZQLJWTRXKINMIN-BEJKIDSHSA-N"
"CHEMBL1169";"AMINOSALICYLIC ACID";"4-AMINOSALICYLIC ACID|AMINOSALICYLATE|AMINOSALICYLIC ACID|AMINOSALICYLIC ACID RESIN COMPLEX|Aminosalicylic Acid|BENZOIC ACID, 4-AMINO-2-HYDROXY-|GRANUPAS|NSC-2083|P-AMINOSALICYLIC ACID|PARA-AMINOSALICYLIC ACID|PAS|Parasal|Paser|Paskalium|REZIPAS|Teebacin";"Small molecule";"4.0";"153.14";"166";"853";"0.67";"83.55";"3";"3";"0";"1";"N";"0.52";"3.68";"2.19";"0.83";"-2.23";"1";"MOL";"0";"11";"4";"4";"0";"153.0426";"0.24";"ACID";"C7H7NO3";"Nc1ccc(C(=O)O)c(O)c1";"WUBBRNOQWQTFEX-UHFFFAOYSA-N"
"CHEMBL629";"AMITRIPTYLINE";"AMITRIPTYLINE|Amitid|Amitril|Amitriptyline|DAMITRIPTYLINE|Elavil|Endep|Etrafon-A|Etrafon-Forte|FLAVYL|LAROXYL|Limbitrol|PROHEPTADIENE|SEROTEN|TRIPTANOL";"Small molecule";"4.0";"277.41";"193";"2598";"4.17";"3.24";"1";"0";"0";"3";"N";"0.81";"None";"9.76";"4.81";"2.48";"2";"MOL";"0";"21";"1";"0";"0";"277.1830";"-0.11";"BASE";"C20H23N";"CN(C)CCC=C1c2ccccc2CCc2ccccc21";"KRMDCWKBEZIMAB-UHFFFAOYSA-N"
"CHEMBL977";"HYDROCORTISONE HEMISUCCINATE";"Hydrocortisone Hemisuccinate|Hydrocortisone succinate|NSC-757049|NSC-7576";"Small molecule";"4.0";"462.54";"19";"25";"2.20";"138.20";"7";"3";"0";"6";"N";"0.51";"3.66";"None";"1.54";"-1.78";"0";"MOL";"0";"33";"8";"3";"0";"462.2254";"1.79";"ACID";"C25H34O8";"C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O";"VWQWXZAWFPZJDA-CGVGKPPMSA-N"
"CHEMBL240163";"PAZUFLOXACIN";"PAZUFLOXACIN|T-3761";"Small molecule";"3.0";"318.30";"31";"80";"1.74";"94.55";"5";"2";"0";"2";"N";"0.88";"5.39";"8.16";"-1.06";"-1.09";"2";"MOL";"0";"23";"6";"3";"0";"318.1016";"0.41";"ACID";"C16H15FN2O4";"C[C@H]1COc2c(C3(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23";"XAGMUUZPGZWTRP-ZETCQYMHSA-N"
"CHEMBL1200922";"MEBUTAMATE";"AXITEN|BUTATENSIN|CARBUTEN|DICAMOYLMETHANE|Dormate|ENCAPLA|IPOTENSIVO|MEBUTAMAT|MEBUTAMATE|MEBUTINA|MIOARTRINA|NSC-163921|PREAN|PREMINEX|SIGMAFON|VALLENE|W-583";"Small molecule";"4.0";"232.28";"3";"24";"1.23";"104.64";"4";"2";"0";"6";"N";"0.72";"None";"None";"1.21";"1.21";"0";"MOL";"0";"16";"6";"4";"0";"232.1423";"0.43";"NEUTRAL";"C10H20N2O4";"CCC(C)C(C)(COC(N)=O)COC(N)=O";"LEROTMJVBFSIMP-UHFFFAOYSA-N"
"CHEMBL1200331";"FOSFOMYCIN TROMETHAMINE";"FOSFOMYCIN TROMETAMOL|FOSFOMYCIN TROMETAMOL (1:1)|FOSFOMYCIN TROMETAMOL SALT|FOSFOMYCIN TROMETHAMINE|Monuril|Monurol|Z 1282|Z-1282";"Small molecule";"4.0";"259.19";"";"";"-0.09";"70.06";"2";"2";"0";"1";"N";"0.39";"1.25";"None";"-0.74";"-3.18";"0";"MOL";"0";"8";"4";"2";"0";"138.0082";"0.93";"ACID";"C7H18NO7P";"C[C@@H]1O[C@@H]1P(=O)(O)O.NC(CO)(CO)CO";"QZJIMDIBFFHQDW-LMLSDSMGSA-N"
"CHEMBL3301669";"DALBAVANCIN";"A-A-1|BI-397|BI397|DALBAVANCIN|MDL 64,397|MDL-64397|VER-001|VER001|VERO001|ZEVEN";"Unknown";"4.0";"1816.72";"21";"373";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1814.6086";"None";"None";"C88H100Cl2N10O28";"CN[C@H]1C(=O)N[C@@H]2Cc3ccc(cc3)Oc3cc4cc(c3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3NC(=O)CCCCCCCCC(C)C)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc(O)cc1[C@@H](C(=O)NCCCN(C)C)NC3=O";"KGPGQDLTDHGEGT-SZUNQUCBSA-N"
"CHEMBL517712";"ATROPINE";"ATROPINE|ATROPINE (AUTOINJECTOR)|ATROPINUM|Atroject|Atropen|Atrophate|Atropine|DL-HYOSCYAMINE|Isopto Atropine";"Small molecule";"4.0";"289.38";"196";"1165";"1.93";"49.77";"4";"1";"0";"4";"N";"0.86";"None";"9.39";"1.57";"-0.41";"1";"MOL";"0";"21";"4";"1";"0";"289.1678";"0.79";"BASE";"C17H23NO3";"CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2";"RKUNBYITZUJHSG-SPUOUPEWSA-N"
"CHEMBL1201042";"ETIDRONATE DISODIUM";"DIDRONEL IV|DIDRONEL PMO|DISODIUM ETIDRONATE|Didronel|ETIDRONATE DISODIUM|ETIDRONIC ACID DISODIUM SALT|NSC-759157|TURPINAL 2NZ";"Small molecule";"4.0";"249.99";"13";"20";"-0.99";"135.29";"3";"5";"0";"2";"N";"0.37";"0.70";"None";"-2.28";"-7.20";"0";"MOL";"0";"11";"7";"5";"0";"205.9745";"0.38";"ACID";"C2H6Na2O7P2";"CC(O)(P(=O)([O-])O)P(=O)([O-])O.[Na+].[Na+]";"GWBBVOVXJZATQQ-UHFFFAOYSA-L"
"CHEMBL1533";"DESOGESTREL";"AIZEA|CERAZETTE|CERELLE|DESOGESTREL|DESOMONO|FEANOLLA|MIRCETTE|NACREZ|ORG 2969|ORG-2969|ZELLETA";"Small molecule";"4.0";"310.48";"10";"21";"4.87";"20.23";"1";"1";"0";"1";"N";"0.54";"None";"None";"4.42";"4.42";"0";"MOL";"0";"23";"1";"1";"0";"310.2297";"1.78";"NEUTRAL";"C22H30O";"C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3C(=C)C[C@@]21CC";"RPLCPCMSCLEKRS-BPIQYHPVSA-N"
"CHEMBL981";"FENOFIBRIC ACID";"FENOFIBRATE FREE ACID|FENOFIBRATE RELATED COMPOUND B|FENOFIBRIC ACID|FIBRICOR|Fenocor-67|Fenogal|LF-153|Lipanthyl|Lipofen|Lofibra|NSC-281318|PROCETOFENIC ACID|Supralip|Trilipix";"Small molecule";"4.0";"318.76";"24";"163";"3.81";"63.60";"3";"1";"0";"5";"N";"0.85";"3.10";"None";"4.36";"0.90";"2";"MOL";"0";"22";"4";"1";"0";"318.0659";"-0.48";"ACID";"C17H15ClO4";"CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O";"MQOBSOSZFYZQOK-UHFFFAOYSA-N"
"CHEMBL256997";"ATALUREN";"ATALUREN|PTC-124|PTC124|TRANSLARNA";"Small molecule";"4.0";"284.25";"27";"109";"3.24";"76.22";"4";"1";"0";"3";"N";"0.80";"3.90";"None";"3.92";"0.68";"3";"MOL";"0";"21";"5";"1";"0";"284.0597";"-1.72";"ACID";"C15H9FN2O3";"O=C(O)c1cccc(-c2noc(-c3ccccc3F)n2)c1";"OOUGLTULBSNHNF-UHFFFAOYSA-N"
"CHEMBL1644695";"SODIUM IODIDE";"FDY-5301|IODIDE (AS SODIUM IODIDE)|NSC-77388|SODIUM IODIDE";"Small molecule";"4.0";"149.89";"7";"66";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"149.8942";"None";"None";"INa";"[I-].[Na+]";"FVAUCKIRQBBSSJ-UHFFFAOYSA-M"
"CHEMBL861";"MEPHENYTOIN";"MEPHENYTOIN|METHOIN|Mesantoin|NSC-34652";"Small molecule";"4.0";"218.26";"33";"61";"1.47";"49.41";"2";"1";"0";"2";"Y";"0.76";"11.09";"None";"1.67";"1.67";"1";"MOL";"0";"16";"4";"1";"0";"218.1055";"-0.81";"NEUTRAL";"C12H14N2O2";"CCC1(c2ccccc2)NC(=O)N(C)C1=O";"GMHKMTDVRCWUDX-UHFFFAOYSA-N"
"CHEMBL1575";"ESTRAMUSTINE";"ESTRAMUSTINE|Estramustine|NSC-89201|RO 22-2296/000|RO-22-2296000|RO-222296000";"Small molecule";"3.0";"440.41";"100";"161";"5.18";"49.77";"3";"1";"1";"5";"N";"0.64";"None";"None";"5.10";"5.10";"1";"MOL";"0";"29";"4";"1";"1";"439.1681";"1.15";"NEUTRAL";"C23H31Cl2NO3";"C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2O";"FRPJXPJMRWBBIH-RBRWEJTLSA-N"
"CHEMBL244243";"SRX246";"SRX246";"Small molecule";"2.0";"771.88";"1";"1";"6.60";"102.50";"6";"1";"2";"11";"N";"0.22";"13.30";"9.62";"5.56";"3.36";"3";"MOL";"0";"56";"10";"1";"2";"771.3608";"-0.75";"BASE";"C43H48F3N5O5";"C[C@@H](NC(=O)[C@@H](CC(=O)N1CCC(N2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1)c1cccc(C(F)(F)F)c1";"ZPKHVQNRKMCYGL-AFAPVMNMSA-N"
"CHEMBL1370561";"AMINOPHYLLINE";"AMINOPHYLLIN|AMINOPHYLLINE|AMINOPHYLLINE DYE FREE|AMINOPHYLLINE IN SODIUM CHLORIDE|AMINOPHYLLINUM|AMNIVENT-225 SR|AMNIVENT-350 SR|Aminophylline|Ammophyllin|CARDOPHYLLIN|LINAMPHETA|NSC-7919|PHYLLOCONTIN|Peterphyllin|SOMOPHYLLIN-DF|SYNTOPHYLLIN|Somophyllin|THEOPHYLLAMINE|THEOPHYLLINE ETHYLENEDIAMINE|THEOPHYLLINE-ETHYLENEDIAMINE|Truphylline";"Small molecule";"4.0";"420.43";"124";"367";"-1.04";"72.68";"5";"1";"0";"0";"N";"0.56";"7.82";"None";"-0.77";"-0.89";"2";"MOL";"0";"13";"6";"1";"0";"180.0647";"-0.75";"NEUTRAL";"C16H24N10O4";"Cn1c(=O)c2[nH]cnc2n(C)c1=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O.NCCN";"FQPFAHBPWDRTLU-UHFFFAOYSA-N"
"CHEMBL1201733";"PAZOPANIB HYDROCHLORIDE";"GW-786034B|GW786034B|PAZOPANIB (AS HYDROCHLORIDE)|PAZOPANIB HCL|PAZOPANIB HYDROCHLORIDE|PAZOPANIB MONOHYDROCHLORIDE|VOTRIENT";"Small molecule";"4.0";"473.99";"";"";"3.14";"119.03";"8";"2";"0";"5";"N";"0.49";"10.41";"4.36";"3.55";"3.55";"4";"MOL";"0";"31";"9";"3";"0";"437.1634";"-1.70";"NEUTRAL";"C21H24ClN7O2S";"Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O.Cl";"MQHIQUBXFFAOMK-UHFFFAOYSA-N"
"CHEMBL1200986";"HALOPERIDOL DECANOATE";"HALOMONTH|HALOPERIDOL DECANOATE|Haldol|Haldol Dec|R-13,672|R-13672";"Small molecule";"4.0";"530.12";"7";"13";"8.12";"46.61";"4";"0";"2";"15";"N";"0.13";"None";"8.24";"7.91";"7.02";"2";"MOL";"0";"37";"4";"0";"2";"529.2759";"-0.35";"NEUTRAL";"C31H41ClFNO3";"CCCCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1";"GUTXTARXLVFHDK-UHFFFAOYSA-N"
"CHEMBL1196";"PROPARACAINE";"Alcaine|Kainair|Ophthaine|Ophthetic|PROPARACAINE|PROXYMETACAINE|Paracaine|Proparacaine";"Small molecule";"4.0";"294.39";"113";"301";"2.56";"64.79";"5";"1";"0";"9";"N";"0.56";"None";"8.96";"2.60";"1.03";"1";"MOL";"0";"21";"5";"2";"0";"294.1943";"-0.94";"BASE";"C16H26N2O3";"CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N";"KCLANYCVBBTKTO-UHFFFAOYSA-N"
"CHEMBL4802206";"FK-962";"FK-962|FK962";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3039566";"SUCROFERRIC OXYHYDROXIDE";"PA21|SUCROFERRIC OXYHYDROXIDE";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201569";"BOTULINUM TOXIN TYPE B";"AN-0772|BOTULIN B|BOTULINUM TOXIN TYPE B|MYOBLOC|NEUROBLOC";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"SEQ";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3544951";"PF-04531083";"PF-04531083|PF-4531083";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1200647";"CANDICIDIN";"CANDICIDIN|Vanobid";"Small molecule";"4.0";"1109.32";"8";"39";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1108.5719";"None";"None";"C59H84N2O18";"CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(OC2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)CC(O)C(C(=O)O)C(O)CC(=O)CC(O)CC(O)CC(O)CC(=O)CCCC(=O)CC(=O)OC1C(C)CC(C)C(O)CC(=O)c1ccc(N)cc1";"OPGSFDUODIJJGF-JBUZINEHSA-N"
"CHEMBL2338801";"LUVADAXISTAT";"LUVADAXISTAT|TAK-831|TAK831";"Small molecule";"2.0";"284.24";"3";"7";"2.28";"65.98";"3";"2";"0";"3";"N";"0.91";"7.89";"None";"2.61";"2.49";"2";"MOL";"0";"20";"4";"2";"0";"284.0773";"-0.85";"NEUTRAL";"C13H11F3N2O2";"O=c1[nH]nc(CCc2ccc(C(F)(F)F)cc2)cc1O";"QBQMUMMSYHUDFM-UHFFFAOYSA-N"
"CHEMBL4650314";"DESIDUSTAT";"DESIDUSTAT|ZYAN-1|ZYAN1";"Small molecule";"3.0";"332.31";"";"";"0.36";"117.86";"6";"3";"0";"6";"N";"0.70";"3.17";"None";"0.12";"-5.44";"2";"MOL";"0";"24";"8";"3";"0";"332.1008";"-0.40";"ACID";"C16H16N2O6";"O=C(O)CNC(=O)c1c(O)c2ccccc2n(OCC2CC2)c1=O";"IKRKQQLJYBAPQT-UHFFFAOYSA-N"
"CHEMBL167691";"LAROMUSTINE";"101M|Cloretazine|LAROMUSTIN|LAROMUSTINE|NSC-734246|ONRIGIN|VNP-40101M|VNP40101M";"Small molecule";"3.0";"307.78";"4";"12";"-1.00";"103.86";"5";"1";"0";"5";"N";"0.52";"13.27";"None";"-1.86";"-1.86";"0";"MOL";"0";"17";"8";"1";"0";"307.0063";"-0.63";"NEUTRAL";"C6H14ClN3O5S2";"CNC(=O)N(N(CCCl)S(C)(=O)=O)S(C)(=O)=O";"PVCULFYROUOVGJ-UHFFFAOYSA-N"
"CHEMBL3707243";"GLYCOPYRRONIUM TOSYLATE";"DRM-04|DRM04|GLYCOPYRRONIUM TOSILATE HYDRATE|GLYCOPYRRONIUM TOSYLATE|QBREXZA";"Small molecule";"4.0";"507.65";"";"";"2.46";"46.53";"3";"1";"0";"4";"N";"0.69";"11.53";"None";"-1.41";"-1.41";"1";"MOL";"0";"23";"4";"1";"0";"318.2064";"0.36";"NEUTRAL";"C26H37NO7S";"C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.Cc1ccc(S(=O)(=O)[O-])cc1.O";"UOWOLENSDISMPG-UHFFFAOYSA-M"
"CHEMBL485259";"EUCALYPTOL";"1,8-CINEOL|1,8-CINEOLE|CAJEPUTOL|CINEOLE|EUCALY|EUCALYPTOL|EUCALYPTOLE|EUCAPUR|EUKALYPTOL|FEMA NO. 2465|NSC-6171|P-CINEOLE|TERPAN";"Small molecule";"3.0";"154.25";"228";"803";"2.74";"9.23";"1";"0";"0";"0";"Y";"0.52";"None";"None";"2.35";"2.35";"0";"MOL";"0";"11";"1";"0";"0";"154.1358";"2.78";"NEUTRAL";"C10H18O";"CC12CCC(CC1)C(C)(C)O2";"WEEGYLXZBRQIMU-UHFFFAOYSA-N"
"CHEMBL291278";"N-METHYL-D-ASPARTIC ACID (NMDA)";"(R)-2-(Methylamino)Succinic Acid|2-Methylamino-Succinic Acid|N-METHYL-D-ASPARTIC ACID (NMDA)|N-Methyl-Daspartate|Nmda";"Small molecule";"2.0";"147.13";"32";"80";"-0.87";"86.63";"3";"3";"0";"4";"N";"0.48";"1.46";"10.34";"-3.27";"-5.63";"0";"MOL";"0";"10";"5";"3";"0";"147.0532";"0.95";"ZWITTERION";"C5H9NO4";"CN[C@H](CC(=O)O)C(=O)O";"HOKKHZGPKSLGJE-GSVOUGTGSA-N"
"CHEMBL1705";"CLONIDINE HYDROCHLORIDE";"CATAPRES P.L.|CATAPRES TTS 1|CATAPRES TTS 2|CATAPRES TTS 3|CLONIDINE HCL|CLONIDINE HYDROCHLORIDE|Catapres|DICHLORANILINO IMIDAZOLIN|DIXARIT|Duraclon|JENLOGA|KAPVAY|NSC-756699|ST-155";"Small molecule";"4.0";"266.56";"50";"102";"2.36";"36.42";"3";"2";"0";"1";"Y";"0.78";"None";"8.16";"2.49";"1.66";"1";"MOL";"0";"14";"3";"2";"0";"229.0174";"-0.82";"NEUTRAL";"C9H10Cl3N3";"Cl.Clc1cccc(Cl)c1NC1=NCCN1";"ZNIFSRGNXRYGHF-UHFFFAOYSA-N"
"CHEMBL1644698";"SODIUM NITRATE";"CHILE SALTPETER|CUBIC NITER|E-251|E251|INS NO.251|INS-251|NATRUM NITRICUM|NITRIC ACID SODIUM SALT (1:1)|NSC-77390|SODA NITER|SODIUM NITRATE";"Small molecule";"2.0";"84.99";"7";"66";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"84.9776";"None";"None";"NNaO3";"O=[N+]([O-])[O-].[Na+]";"VWDWKYIASSYTQR-UHFFFAOYSA-N"
"CHEMBL2104967";"FIRATEGRAST";"FIRATEGRAST|SB-683699";"Small molecule";"2.0";"499.51";"2";"4";"4.61";"94.09";"5";"2";"0";"11";"N";"0.40";"3.42";"None";"4.60";"1.20";"3";"MOL";"0";"36";"7";"2";"0";"499.1806";"-0.43";"ACID";"C27H27F2NO6";"CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1";"YLFZHHDVRSYTKT-NRFANRHFSA-N"
"CHEMBL4297297";"KP-1461";"KP 1461|KP-1461";"Small molecule";"2.0";"372.42";"1";"2";"0.49";"132.72";"7";"4";"0";"8";"N";"0.46";"9.90";"2.82";"0.96";"0.95";"0";"MOL";"0";"26";"10";"4";"0";"372.2009";"0.61";"NEUTRAL";"C16H28N4O6";"CCCCCCCOC(=O)NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](CO)O2)CN1";"SZWIAFVYPPMZML-YNEHKIRRSA-N"
"CHEMBL4594445";"ABEPRAZAN";"ABEPRAZAN|DWP-14012|DWP14012|FEXUPRAZAN";"Small molecule";"3.0";"410.42";"";"";"3.54";"60.33";"5";"1";"0";"6";"N";"0.68";"None";"8.32";"3.38";"2.41";"3";"MOL";"0";"28";"5";"1";"0";"410.0912";"-1.07";"NEUTRAL";"C19H17F3N2O3S";"CNCc1cn(S(=O)(=O)c2cccc(F)c2)c(-c2ccc(F)cc2F)c1OC";"OUNXGNDVWVPCOL-UHFFFAOYSA-N"
"CHEMBL240624";"PRELADENANT";"MK-3814|PRELADENANT|Preladenant|SCH 420814|SCH-420814";"Small molecule";"3.0";"503.57";"21";"101";"2.16";"125.00";"12";"1";"2";"9";"N";"0.30";"None";"7.94";"2.72";"2.07";"5";"MOL";"0";"37";"12";"2";"2";"503.2393";"-2.09";"NEUTRAL";"C25H29N9O3";"COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1";"DTYWJKSSUANMHD-UHFFFAOYSA-N"
"CHEMBL2103832";"PARDOPRUNOX";"DU 126891|DU-126891|PARDOPRUNOX|SLV 308|SLV-308|SLV308";"Small molecule";"3.0";"233.27";"";"";"0.87";"52.48";"4";"1";"0";"1";"N";"0.79";"9.46";"7.37";"1.29";"1.00";"2";"MOL";"0";"17";"5";"1";"0";"233.1164";"-0.95";"NEUTRAL";"C12H15N3O2";"CN1CCN(c2cccc3[nH]c(=O)oc23)CC1";"YVPUUUDAZYFFQT-UHFFFAOYSA-N"
"CHEMBL3989943";"DAPANSUTRILE";"DAPANSUTRILE|OLT-1177|OLT1177";"Small molecule";"2.0";"133.17";"3";"6";"-0.06";"57.93";"3";"0";"0";"2";"Y";"0.53";"None";"None";"-1.38";"-1.38";"0";"MOL";"0";"8";"3";"0";"0";"133.0197";"-1.34";"NEUTRAL";"C4H7NO2S";"CS(=O)(=O)CCC#N";"LQFRYKBDZNPJSW-UHFFFAOYSA-N"
"CHEMBL61872";"TALAMPANEL";"(-)-TALAMPANEL|GYKI-53773|LY-300164|LY300164|TALAMPANEL";"Small molecule";"2.0";"337.38";"10";"39";"2.54";"77.15";"5";"1";"0";"1";"N";"0.81";"None";"3.38";"2.33";"2.33";"2";"MOL";"0";"25";"6";"2";"0";"337.1426";"-0.04";"NEUTRAL";"C19H19N3O3";"CC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2C[C@H]1C)OCO3";"JACAAXNEHGBPOQ-LLVKDONJSA-N"
"CHEMBL3417258";"LUMICITABINE";"ALS-008176|ALS-8176|LUMICITABINE";"Small molecule";"2.0";"433.86";"8";"25";"1.44";"122.74";"9";"1";"0";"7";"N";"0.51";"None";"None";"2.05";"2.05";"1";"MOL";"0";"29";"9";"2";"0";"433.1416";"1.01";"NEUTRAL";"C18H25ClFN3O6";"CC(C)C(=O)OC[C@@]1(CCl)O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1OC(=O)C(C)C";"MJVKYGMNSQJLIN-KYZVSKTDSA-N"
"CHEMBL566757";"DAPORINAD";"APO 866|APO-866|APO866|DAPORINAD|Daporinad|FK 866|FK-866|K 22.175";"Small molecule";"2.0";"391.52";"42";"166";"3.93";"62.30";"3";"1";"0";"8";"N";"0.55";"None";"4.84";"3.16";"3.16";"2";"MOL";"0";"29";"5";"1";"0";"391.2260";"-0.86";"NEUTRAL";"C24H29N3O2";"O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1";"KPBNHDGDUADAGP-VAWYXSNFSA-N"
"CHEMBL487465";"DEFERITAZOLE";"DEFERITAZOLE|FBS-0701|FBS0701|FBS0701, SPD602|SPD-602|SPD602";"Small molecule";"2.0";"399.47";"8";"53";"1.79";"106.81";"8";"2";"0";"12";"N";"0.51";"3.20";"0.46";"2.51";"-0.94";"1";"MOL";"0";"27";"8";"2";"0";"399.1352";"-0.08";"ACID";"C18H25NO7S";"COCCOCCOCCOc1cccc(C2=N[C@@](C)(C(=O)O)CS2)c1O";"AWHIMFSHNAAMBM-GOSISDBHSA-N"
"CHEMBL3301673";"IFETROBAN";"BMS-180291|IFETROBAN";"Small molecule";"2.0";"440.54";"8";"26";"4.12";"101.66";"5";"2";"0";"11";"N";"0.51";"4.65";"None";"3.95";"1.27";"2";"MOL";"0";"32";"7";"2";"0";"440.2311";"0.21";"ACID";"C25H32N2O5";"CCCCCNC(=O)c1coc([C@H]2[C@@H](Cc3ccccc3CCC(=O)O)[C@@H]3CC[C@H]2O3)n1";"BBPRUNPUJIUXSE-DXKRWKNPSA-N"
"CHEMBL4297403";"MELPHALAN FLUFENAMIDE HYDROCHLORIDE";"CK 1535|CK-1535|J-1 HYDROCHLORIDE|J1 hydrochloride |MELFLUFEN|MELFLUFEN HYDROCHLORIDE|MELPHALAN FLUFENAMIDE HYDROCHLORIDE|PEPAXTO";"Small molecule";"4.0";"534.89";"";"";"3.27";"84.66";"5";"2";"0";"13";"N";"0.33";"12.11";"8.07";"4.28";"3.52";"2";"MOL";"0";"33";"6";"3";"0";"497.1648";"-0.55";"NEUTRAL";"C24H31Cl3FN3O3";"CCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](N)Cc1ccc(N(CCCl)CCCl)cc1.Cl";"ZCMWSKHHXLCVHI-VROPFNGYSA-N"
"CHEMBL3989461";"ROSE BENGAL SODIUM I 131";"IODINE (131I) ROSE BENGAL SODIUM|ROBENGATOPE|ROBENOGATOPE I-131|ROSE BENGAL (131 I) SODIUM|ROSE BENGAL (131I) SODIUM|ROSE BENGAL SODIUM (131I)|ROSE BENGAL SODIUM I 131|ROSE BENGAL SODIUM I-131|ROSE BENGAL SODIUM, I-131|ROSE BENGAL SODIUM,I-131|Robengatope I-131|SODIUM ROSE BENGAL I 131";"Small molecule";"4.0";"1025.64";"";"";"9.00";"87.74";"4";"2";"2";"2";"N";"0.09";"2.55";"1.89";"8.78";"3.69";"2";"MOL";"0";"33";"5";"2";"2";"971.4992";"0.29";"ACID";"C20H2Cl4I4Na2O5";"O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc([131I])c(=O)c(I)c-2oc2c(I)c([O-])c([131I])cc12.[Na+].[Na+]";"UWBXIFCTIZXXLS-PTZVIXQTSA-L"
"CHEMBL2108405";"EPTACOG ALFA";"EPTACOG ALFA|EPTACOG ALFA (ACTIVATED)|EPTACOG BETA (ACTIVATED)|LR-769|LR769";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108134";"POLOXAMER";"Lutrol F|POLOXAMER|Pluracare|Pluronic";"Small molecule";"3.0";"";"2";"19";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3545212";"AMG-337";"AMG 337|AMG-337";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2107914";"OPIUM";"IDS-NO-001|OPIUM|OPIUM TINCTURE|PAPAVER SOMNIFERUM RESIN";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201498";"AMINO ACIDS";".ALPHA.-AMINO ACIDS|AMINESS|AMINO ACIDS|AMINO ACIDS 11.4%|AMINO ACIDS 15%|AMINO ACIDS 20%|AMINO ACIDS 4%|AMINO ACIDS 5%|AMINO ACIDS 5.4%|AMINO ACIDS 6%|AMINO ACIDS 6.5%|AMINO ACIDS 6.9%|AMINO ACIDS 8%|AMINO ACIDS NOS|AMINO ACIDS, SOURCE UNSPECIFIED|AMINOSYN|AMINOSYN II|AMINOSYN-HBC|AMINOSYN-HF|AMINOSYN-PF|AMINOSYN-RF|Amino acids|BRANCHAMIN|FREAMINE|FREAMINE HBC|FREAMINE II|FREAMINE III|HEPATAMINE|HEPATASOL|L-.ALPHA.-AMINO ACIDS|L-AMINO ACIDS|NEOPHAM|NEPHRAMINE|NOVAMINE|RENAMIN W/O ELECTROLYTES|TRAVASOL|TROPHAMINE";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2109219";"PERTUSSIS VACCINE";"ADSORBED PURIFIED PERTUSSIS VACCINE|BORDETELLA PERTUSSIS|HAEMOPHILUS PERTUSSIS WHOLE|HEMOPHILUS PERTUSSIS WHOLE|MICROBE DE LA COQUELUCHE WHOLE|PERTUSSIS VACCINE|PERTUSSIS, PURIFIED ANTIGEN";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108769";"SAW PALMETTO";"ABAL FRUCTUS|BRAHEA SERRULATA FRUIT|CHAMAEROPS SERRULATA FRUIT|CORYPHA OBLIQUA FRUIT|CORYPHA REPENS FRUIT|DIGLOSSOPHYLLUM SERRULATUM FRUIT|SABAL PALM FRUIT|SABAL SERRULATA|SABAL SERRULATA FRUIT|SAW PALMETTO|SAW PALMETTO BERRY|SAW PALMETTO FRUIT|SAW PALMETTO WHOLE|SERENOA|SERENOA REPENS|SERENOA REPENS FRUIT|SERENOA REPENS FRUIT DRY EXTRACT|SERENOA REPENS FRUIT ETHANOL EXTRACT|SERENOA REPENS WHOLE|SERENOA SERRULATA FRUIT|SERENOA SERRULATA FRUIT POWDER";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2109027";"BROMELAINS";"ANANASE|BROMELAIN|BROMELAINS|BROMELIN|DEBRIDASE|E-1101(III)|EDEMASE D|EXTRANASE|INS NO.1101(III)|INS-1101(III)|PINASE|PINEAPPLE ENZYME|TRAUMANASE";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4298046";"IRON ISOMALTOSIDE 1000";"DIAFER|IRON ISOMALTOSIDE 1000|ISOFER|JILAZO|MONOFER|MONOFER (ISOMALTOSIDE)";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4594285";"PADELIPORFIN POTASSIUM";"PADELIPORFIN (POTASSIUM)|PADELIPORFIN DI-POTASSIUM|PADELIPORFIN DIPOTASSIUM|PADELIPORFIN POTASSIUM|STAKEL|WST-11 DIPOTASSIUM|WST11 DIPOTASSIUM|WST11 POTASSIUM";"Small molecule";"2.0";"916.44";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"915.0934";"None";"None";"C37H41K2N5O9PdS";"";""
"CHEMBL2108243";"CORN OIL";"CORN OIL|CORN OIL, UNHYDROGENATED|MAYDOL|OLEUM MAYDIS|VEGETABLE OIL, CORN|ZEA MAYS OIL";"Small molecule";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1201421";"PEGAPTANIB SODIUM";"EYE-001|EYE001|EYEOO1|Macugen|NX-1838|NX1838|PEGAPTANIB NA|PEGAPTANIB SODIUM";"Unknown";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2107962";"POLIOVIRUS VACCINE INACTIVATED";"POLIOMYELITIS VACCINE|POLIOVIRUS VACCINE INACTIVATED";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL1255871";"ASTAXANTHIN";"ALL-TRANS-ASTAXANTHIN|ASTAREAL|ASTAXANTHIN|BIOASTIN|E161j|NSC-635689|OVOESTER";"Small molecule";"3.0";"596.85";"9";"20";"8.91";"74.60";"4";"2";"2";"10";"N";"0.25";"13.07";"None";"8.05";"8.05";"0";"MOL";"0";"44";"4";"2";"2";"596.3866";"1.27";"NEUTRAL";"C40H52O4";"CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1=O";"MQZIGYBFDRPAKN-UWFIBFSHSA-N"
"CHEMBL395110";"MEPAZINE";"III-2318|LACUMIN|MEPASIN|MEPAZIN|MEPAZINE BASE|MEPRAZINE|MESAPIN|NOTHIAZINE|P-391|PACATAL|PACATAL BASE|PACATOL|PAKATAL|PAXITAL|PECATAL|PECAZINE";"Small molecule";"4.0";"310.47";"115";"290";"4.63";"6.48";"3";"0";"0";"2";"N";"0.80";"None";"8.70";"4.38";"3.07";"2";"MOL";"0";"22";"2";"0";"0";"310.1504";"-0.91";"BASE";"C19H22N2S";"CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1";"CBHCDHNUZWWAPP-UHFFFAOYSA-N"
"CHEMBL1236395";"TREHALOSE";".ALPHA.,.ALPHA.-TREHALOSE|CABALETTA|MUSHROOM SUGAR|MYCOSE|NSC-2093|TREHALOSE";"Small molecule";"3.0";"342.30";"10";"46";"-5.40";"189.53";"11";"8";"2";"4";"N";"0.24";"11.91";"None";"-4.70";"-4.70";"0";"MOL";"0";"23";"11";"8";"2";"342.1162";"1.58";"NEUTRAL";"C12H22O11";"OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O";"HDTRYLNUVZCQOY-LIZSDCNHSA-N"
"CHEMBL290429";"CARFENTANIL";"(4-CARBOMETHOXY FENTANYL)|4-CARBOMETHOXYFENTANYL|CARFENTANIL|CARFENTANYL|R 31833";"Small molecule";"2.0";"394.51";"14";"28";"3.68";"49.85";"4";"0";"0";"7";"N";"0.67";"None";"8.05";"3.67";"2.93";"2";"MOL";"0";"29";"5";"0";"0";"394.2256";"-0.48";"NEUTRAL";"C24H30N2O3";"CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCc2ccccc2)CC1";"YDSDEBIZUNNPOB-UHFFFAOYSA-N"
"CHEMBL1201010";"FLUDROCORTISONE ACETATE";"Astonin|FLORINEF|FLUDROCORTISONE 21-ACETATE|FLUDROCORTISONE ACETATE|FLUDROCORTISONI ACETAS|FLUORHYDROCORTISONE ACETATE|FLUOROCORTISOL ACETATE|Fludrocortone|NSC-15186|PANOTILE|SCHEROFLURON";"Small molecule";"4.0";"422.49";"125";"591";"2.44";"100.90";"6";"2";"0";"3";"N";"0.68";"12.58";"None";"1.76";"1.76";"0";"MOL";"0";"30";"6";"2";"0";"422.2105";"1.90";"NEUTRAL";"C23H31FO6";"CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C";"SYWHXTATXSMDSB-GSLJADNHSA-N"
"CHEMBL487253";"BENDAMUSTINE";"BENDAMUSTINE";"Small molecule";"4.0";"358.27";"35";"77";"3.26";"58.36";"4";"1";"0";"9";"N";"0.70";"4.36";"6.41";"1.80";"0.81";"2";"MOL";"0";"23";"5";"1";"0";"357.1011";"-1.09";"ACID";"C16H21Cl2N3O2";"Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21";"YTKUWDBFDASYHO-UHFFFAOYSA-N"
"CHEMBL1200461";"MIDODRINE HYDROCHLORIDE";"A-4020 LINZ|AMATINE|BRAMOX|GUTRON|HIPERTAN|METLIGINE|MIDODRINE HCL|MIDODRINE HYDROCHLORIDE|MIDODRINE MONOHYDROCHLORIDE|MIDON|NSC-758429|Orvaten|Proamatine|ST 1085 HYDROCHLORIDE|ST 1085 [AS THE BASE]|ST-1085|ST-1085 BASE|ST-1085 HYDROCHLORIDE|ST-PETER-224|ST. PETER 224|ST1085 HYDROCHLORIDE";"Small molecule";"4.0";"290.75";"16";"23";"-0.19";"93.81";"5";"3";"0";"6";"N";"0.65";"13.77";"8.14";"-0.95";"-1.76";"1";"MOL";"0";"18";"6";"4";"0";"254.1267";"-0.59";"NEUTRAL";"C12H19ClN2O4";"COc1ccc(OC)c(C(O)CNC(=O)CN)c1.Cl";"MGCQZNBCJBRZDT-UHFFFAOYSA-N"
"CHEMBL25";"ASPIRIN";"8-HOUR BAYER|ACETYL SALICYLATE|ACETYLSALIC ACID|ACETYLSALICYLIC ACID|ACETYLSALICYLIC ACID (WHO-IP)|ACETYLSALICYLICUM ACIDUM|ACIDUM ACETYLSALICYLICUM|ACIDUM ACETYLSALICYLICUM (WHO-IP)|ALKA RAPID|ANADIN ALL NIGHT|ANGETTES 75|ASPIRIN|ASPRO CLR|Acetosalic Acid|Acetylsalicylic Acid|Aspirin|BAY1019036|BAYER EXTRA STRENGTH ASPIRIN FOR MIGRAINE PAIN|BENZOIC ACID, 2-(ACETYLOXY)-|DANAMEP|DISPRIN CV|DISPRIN DIRECT|DURLAZA|ENPRIN|Ecotrin|Equi-Prin|GENCARDIA|LEVIUS|MAX STRGH ASPRO CLR|MEASURIN|MICROPIRIN EC|NSC-27223|NSC-406186|NU-SEALS 300|NU-SEALS 600|NU-SEALS 75|NU-SEALS CARDIO 75|PAYNOCIL|PLATET|PLATET 300|POSTMI 300|POSTMI 75|Salicylic Acid Acetate|VAZALORE";"Small molecule";"4.0";"180.16";"310";"3871";"1.31";"63.60";"3";"1";"0";"2";"N";"0.55";"3.41";"None";"1.24";"-2.16";"1";"MOL";"0";"13";"4";"1";"0";"180.0423";"0.12";"ACID";"C9H8O4";"CC(=O)Oc1ccccc1C(=O)O";"BSYNRYMUTXBXSQ-UHFFFAOYSA-N"
"CHEMBL576";"SUCCINIC ACID";"AMBER ACID|DIHYDROFUMARIC ACID|E363|FEMA NO. 4719|NSC-106449|SUCCINIC ACID|SUCCINICUM ACIDUM";"Small molecule";"3.0";"118.09";"22";"44";"-0.06";"74.60";"2";"2";"0";"3";"N";"0.54";"3.55";"None";"-0.40";"-5.47";"0";"MOL";"0";"8";"4";"2";"0";"118.0266";"0.38";"ACID";"C4H6O4";"O=C(O)CCC(=O)O";"KDYFGRWQOYBRFD-UHFFFAOYSA-N"
"CHEMBL1670";"MITOTANE";"CB 313|CB-313|CHLODITAN|CHLODITHANE|Lysodren|MITOTAN|MITOTANE|NSC-38721|O,P'-DDD|O,P'-DDD,O P'-TDE|O,P'-TDE|OPDDD|OPEPRIM";"Small molecule";"4.0";"320.05";"229";"900";"5.93";"0.00";"0";"0";"1";"3";"N";"0.62";"None";"None";"6.11";"6.11";"2";"MOL";"0";"18";"0";"0";"1";"317.9537";"-0.37";"NEUTRAL";"C14H10Cl4";"Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1";"JWBOIMRXGHLCPP-UHFFFAOYSA-N"
"CHEMBL2107297";"PHENAZOCINE HYDROBROMIDE";"NARPHEN|NIH-7519|PHENAZOCINE HBR|PHENAZOCINE HYDROBROMIDE|PHENETHYLAZOCINE BROMIDE|Prinadol";"Small molecule";"4.0";"402.38";"1";"2";"4.16";"23.47";"2";"1";"0";"3";"N";"0.92";"9.96";"10.86";"4.08";"1.97";"2";"MOL";"0";"24";"2";"1";"0";"321.2093";"1.08";"BASE";"C22H28BrNO";"Br.CC1C2Cc3ccc(O)cc3C1(C)CCN2CCc1ccccc1";"MNMGNPZLUMHSKK-UHFFFAOYSA-N"
"CHEMBL2304327";"COLISTIMETHATE";"COLISTIMETHATE|COLISTIN METHANESULFONIC ACID|COLISTIN SULFOMETHATE|COLISTINMETHANESULFONIC ACID";"Unknown";"3.0";"1720.05";"2";"6";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1718.6211";"None";"None";"C59H114N16O30S6";"CCC(C)CCCCC(=O)N(CS(=O)(=O)O)[C@@H](CCNCS(=O)(=O)O)C(=O)N[C@@H](CN[C@@H](CCNCS(=O)(=O)O)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCNCS(=O)(=O)O)NC(=O)[C@H](CCNCS(=O)(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS(=O)(=O)O)NC1=O)[C@@H](C)O";"RRDRHWJDBOGQHN-JWCTVYNTSA-N"
"CHEMBL2062163";"PHENDIMETRAZINE TARTRATE";"ADIPOST|ADPHEN|ALPHAZINE|APPECON|AZOPHENYLENE|BONTRIL PDM|Bontril|CAM-METRAZINE|DI-METREX|MELFIAT|MELFIAT-105|METRA|NSC-13157|PHENAZINE|PHENAZINE-35|PHENDIMETRAZINE BITARTRATE|PHENDIMETRAZINE HYDROGEN TARTRATE|PHENDIMETRAZINE TARTRATE|PHENDIMETRAZINE TARTRATE CIII|SPRX-105|SPRX-3|STATOBEX|STATOBEX-G|X-TROZINE L.A.|X-trozine|plegine";"Small molecule";"4.0";"341.36";"";"";"2.08";"12.47";"2";"0";"0";"1";"Y";"0.67";"None";"7.28";"2.17";"1.93";"1";"MOL";"0";"14";"2";"0";"0";"191.1310";"0.49";"NEUTRAL";"C16H23NO7";"C[C@H]1[C@H](c2ccccc2)OCCN1C.O=C(O)C(O)C(O)C(=O)O";"VEPOHXYIFQMVHW-XOZOLZJESA-N"
"CHEMBL16073";"PHENACETIN";"ACETAMIDE, N-(4-ETHOXYPHENOL)-|ACETOPHENETIDIN|ACETPHENETIDIN|FENIDINA|KALMIN|NSC-7651|P-ACETOPHENETIDIDE|PHENACETIN|PHENACETIN MELTING POINT STANDARD|PHENACETINUM|PHENAZETIN";"Small molecule";"4.0";"179.22";"166";"2185";"2.04";"38.33";"2";"1";"0";"3";"Y";"0.77";"None";"None";"1.41";"1.41";"1";"MOL";"0";"13";"3";"1";"0";"179.0946";"-1.51";"NEUTRAL";"C10H13NO2";"CCOc1ccc(NC(C)=O)cc1";"CPJSUEIXXCENMM-UHFFFAOYSA-N"
"CHEMBL1329567";"XAMOTEROL FUMARATE";"CORWIN|ICI 118,587|ICI-118,587 HEMIFUMARATE|ICI-118587 HEMIFUMARATE|XAMOTEROL FUMARATE|XAMOTEROL HEMIFUMARATE";"Small molecule";"4.0";"794.86";"33";"986";"-0.24";"103.29";"6";"4";"0";"8";"N";"0.49";"9.95";"8.76";"-0.82";"-1.97";"1";"MOL";"0";"24";"8";"4";"0";"339.1794";"-1.10";"BASE";"C36H54N6O14";"O=C(NCCNCC(O)COc1ccc(O)cc1)N1CCOCC1.O=C(NCCNCC(O)COc1ccc(O)cc1)N1CCOCC1.O=C(O)/C=C/C(=O)O";"QEDVGROSOZBGOZ-WXXKFALUSA-N"
"CHEMBL3137308";"PEFICITINIB";"ASP-015K|ASP015K|JNJ-54781532|PEFICITINIB|Peficitinib";"Small molecule";"3.0";"326.40";"6";"12";"2.01";"104.03";"4";"4";"0";"3";"N";"0.69";"13.85";"5.70";"1.06";"1.05";"2";"MOL";"0";"24";"6";"5";"0";"326.1743";"-0.26";"NEUTRAL";"C18H22N4O2";"NC(=O)c1cnc2[nH]ccc2c1N[C@@H]1[C@@H]2CC3C[C@H]1C[C@@](O)(C3)C2";"DREIJXJRTLTGJC-ZLBJMMTISA-N"
"CHEMBL1951071";"ARFORMOTEROL TARTRATE";"ARFORMOTEROL TARTRATE|Brovana|FORMOTEROL R,R-FORM L-TARTRATE";"Small molecule";"4.0";"494.50";"1";"2";"2.22";"90.82";"5";"4";"0";"9";"N";"0.41";"8.61";"9.81";"1.06";"0.04";"2";"MOL";"0";"25";"6";"4";"0";"344.1736";"-0.07";"BASE";"C23H30N2O10";"COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1.O=C(O)C(O)C(O)C(=O)O";"FCSXYHUNDAXDRH-QVRIGTRMSA-N"
"CHEMBL1951914";"AZD5672";"AZD 5672|AZD-5672|AZD5672";"Small molecule";"2.0";"639.83";"14";"34";"4.07";"95.07";"6";"0";"1";"11";"N";"0.37";"None";"9.01";"2.20";"0.58";"2";"MOL";"0";"43";"8";"0";"1";"639.2612";"-1.58";"BASE";"C31H43F2N3O5S2";"CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1";"QOSMEMHKXNNIGG-SSEXGKCCSA-N"
"CHEMBL152452";"SIALIC ACID";"ACENEURAMIC ACID|N-ACETYLNEURAMINIC ACID|NSC-111756|SIALIC ACID|SIALIC ACIDS N-ACETYLNEURAMINIC ACID|UX-001|UX001";"Small molecule";"2.0";"309.27";"2";"3";"-3.87";"176.78";"8";"7";"1";"5";"N";"0.27";"3.00";"None";"-3.56";"-7.04";"0";"MOL";"0";"21";"10";"7";"1";"309.1060";"1.57";"ACID";"C11H19NO9";"CC(=O)N[C@H]1[C@H]([C@@H](O)[C@@H](O)CO)O[C@@](O)(C(=O)O)C[C@@H]1O";"SQVRNKJHWKZAKO-USOVHJGOSA-N"
"CHEMBL4299960";"TETRACHLORODECAOXIDE";"";"Small molecule";"2.0";"305.83";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"303.8559";"None";"None";"H4Cl4O10";"O=O.[O-][Cl+]O.[O-][Cl+]O.[O-][Cl+]O.[O-][Cl+]O";"IVFGWWGNVIZDAS-UHFFFAOYSA-N"
"CHEMBL2107354";"MIFAMURTIDE";"CGP-19835|L-MTP-PE|MIFAMURTIDE|MIFAMURTIDE SODIUM HYDRATE|MIFAMURTIDE SODIUM SALT MONOHYDRATE|SODIUM MIFAMURTIDE";"Small molecule";"4.0";"1277.51";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1236.7485";"None";"None";"C59H110N6NaO20P";"CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCNC(=O)[C@H](C)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C(N)=O)OC(=O)CCCCCCCCCCCCCCC.O.[Na+]";"SARBMGXGWXCXFW-GJHVZSAVSA-M"
"CHEMBL3545165";"AFACIFENACIN";"AFACIFENACIN|Afacifenacin|NS-986|SMP-986";"Small molecule";"2.0";"481.52";"";"";"6.19";"44.81";"3";"1";"1";"5";"N";"0.47";"12.78";"7.95";"6.04";"5.38";"3";"MOL";"0";"35";"5";"1";"1";"481.1977";"-0.99";"NEUTRAL";"C27H26F3N3O2";"O=C1Nc2ccccc2C(c2ccccc2)N1C1CCN(Cc2cccc(OC(F)(F)F)c2)CC1";"IJUMFEAYOMCXAQ-UHFFFAOYSA-N"
"CHEMBL1434513";"NOREPINEPHRINE BITARTRATE";"AKTAMIN|ARTERENOL, TARTRATE, MONOHYDRATE|Adrenor|Aktamin|BINODRENAL|LEVARTERENOL BITARTRATE|Levarterenol Bitartrate|Levophed|NORADRENALINE|NORADRENALINE (AS TARTRATE)|NORADRENALINE BITARTRATE|NORADRENALINE TARTRATE|NOREPINEPHRINE|NOREPINEPHRINE BITARTRATE|NOREPINEPHRINE BITARTRATE IN 5% DEXTROSE|NOREPINEPHRINE BITARTRATE MONOHYDRATE|NOREPINEPHRINE D-BITARTRATE|NOREPINEPHRINE HYDROCHLORIDE|NSC-169106|Noradrenaline";"Small molecule";"4.0";"337.28";"19";"23";"0.09";"86.71";"4";"4";"0";"2";"N";"0.47";"9.50";"8.85";"-0.68";"-1.82";"1";"MOL";"0";"12";"4";"5";"0";"169.0739";"1.19";"BASE";"C12H19NO10";"NC[C@H](O)c1ccc(O)c(O)c1.O.O=C(O)C(O)C(O)C(=O)O";"LNBCGLZYLJMGKP-JZGIKJSDSA-N"
"CHEMBL2074765";"KRN5500";"KRN-5500|KRN5500|NSC-650426|SPK-241";"Small molecule";"2.0";"589.69";"";"";"0.42";"214.84";"11";"8";"3";"17";"N";"0.07";"9.75";"4.77";"0.56";"0.56";"2";"MOL";"0";"42";"14";"8";"3";"589.3224";"0.63";"NEUTRAL";"C28H43N7O7";"CCCCCCCCC/C=C/C=C/C(=O)NCC(=O)N[C@@H]1C(O)[C@H](O)C(Nc2ncnc3[nH]cnc23)OC1[C@H](O)CO";"LQIPDFIUPOYMPR-RMOMFDTOSA-N"
"CHEMBL1010";"CEFOTAXIME SODIUM";"CEFOTAXIME SODIUM|CEFOTAXIME SODIUM SALT|Cefcil|Cefotaxime|Claforan|HR 756|HR-756|NSC-756666|Pretor|RU 24756|RU-24756|SODIUM CEFOTAXIME";"Small molecule";"4.0";"477.46";"55";"120";"-0.62";"173.51";"11";"3";"1";"7";"N";"0.21";"2.73";"3.58";"-1.49";"-4.20";"1";"MOL";"0";"30";"12";"4";"1";"455.0569";"0.13";"ACID";"C16H16N5NaO7S2";"CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1.[Na+]";"AZZMGZXNTDTSME-JUZDKLSSSA-M"
"CHEMBL434394";"NEBIVOLOL";"HYPOLOC|NARBIVOLOL|NEBILET|NEBIVOLOL|R-65824|R65,824";"Small molecule";"4.0";"405.44";"11";"42";"2.36";"70.95";"5";"3";"0";"6";"N";"0.69";"13.52";"8.90";"3.21";"1.71";"2";"MOL";"0";"29";"5";"3";"0";"405.1752";"0.07";"BASE";"C22H25F2NO4";"OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1";"KOHIRBRYDXPAMZ-UHFFFAOYSA-N"
"CHEMBL3989858";"MAGNESIUM ACETATE TETRAHYDRATE";"MAGNESIUM ACETATE TETRAHYDRATE";"Small molecule";"4.0";"214.45";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"142.0117";"None";"None";"C4H14MgO8";"CC(=O)[O-].CC(=O)[O-].O.O.O.O.[Mg+2]";"XKPKPGCRSHFTKM-UHFFFAOYSA-L"
"CHEMBL605";"PROCAINAMIDE HYDROCHLORIDE";"AMIDOPROCAINE|BIOCORYL|CARDIORYTMIN|NSC-757279|Novocainamid|PROCAINAMIDE HCL|PROCAINAMIDE HYDROCHLORIDE|PROCAINAMIDI HYDROCHLORIDUM|PROCAN SR|PROCANBID|PROCAPAN|PRONESTYL-SR|Procainamide Hydrochloride|Procan|Pronestyl";"Small molecule";"4.0";"271.79";"28";"75";"1.34";"58.36";"3";"2";"0";"6";"N";"0.73";"None";"9.04";"0.95";"-0.70";"1";"MOL";"0";"17";"4";"3";"0";"235.1685";"-1.40";"BASE";"C13H22ClN3O";"CCN(CC)CCNC(=O)c1ccc(N)cc1.Cl";"ABTXGJFUQRCPNH-UHFFFAOYSA-N"
"CHEMBL604710";"Z160";"MK-6721|MK6721|NMED-160|NP-118809|Z-160|Z160";"Small molecule";"2.0";"460.62";"14";"38";"6.14";"23.55";"2";"0";"1";"7";"N";"0.33";"None";"7.30";"6.47";"6.22";"4";"MOL";"0";"35";"3";"0";"1";"460.2515";"-0.75";"NEUTRAL";"C32H32N2O";"O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1";"VCPMZDWBEWTGNW-UHFFFAOYSA-N"
"CHEMBL1503";"OMEPRAZOLE";"Antra|H 168/68|H-168/68|LOSEC|LOSEC MUPS|MEZZOPRAM|MOPRAL|NSC-751450|NSC-759192|OMEPRAZOLE|OMERAN|Prilosec|ZANPROL";"Small molecule";"4.0";"345.42";"211";"2919";"2.90";"83.09";"5";"1";"0";"5";"N";"0.72";"9.68";"4.77";"2.43";"2.43";"3";"MOL";"0";"24";"6";"1";"0";"345.1147";"-0.69";"NEUTRAL";"C17H19N3O3S";"COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1";"SUBDBMMJDZJVOS-UHFFFAOYSA-N"
"CHEMBL1738757";"REBASTINIB";"DCC-2036|DCC-2036 FREE BASE|DP-1919|REBASTINIB|Rebastinib";"Small molecule";"2.0";"553.60";"303";"1176";"6.05";"123.06";"7";"3";"2";"6";"N";"0.24";"10.46";"4.69";"5.27";"5.27";"5";"MOL";"0";"41";"10";"3";"2";"553.2238";"-1.85";"NEUTRAL";"C30H28FN7O3";"CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1";"WVXNSAVVKYZVOE-UHFFFAOYSA-N"
"CHEMBL301265";"PRAMIPEXOLE";"MIRAPEXIN|NELIPRAX|NSC-760426|OPRYMEA|PIPEXUS|PRAMIPEXOLE|SUD-919CL2Y|SUD919CL2Y|U-98528E";"Small molecule";"4.0";"211.33";"75";"336";"1.58";"50.94";"4";"2";"0";"3";"N";"0.80";"None";"10.31";"1.76";"-0.98";"1";"MOL";"0";"14";"3";"3";"0";"211.1143";"-1.42";"BASE";"C10H17N3S";"CCCN[C@H]1CCc2nc(N)sc2C1";"FASDKYOPVNHBLU-ZETCQYMHSA-N"
"CHEMBL1398126";"AMILORIDE HYDROCHLORIDE";"AMILAMONT|AMILORIDE HCL|AMILORIDE HYDROCHLORIDE|AMILORIDE HYDROCHLORIDE ANHYDROUS|AMILORIDE HYDROCHLORIDE DEHYDRATE|AMILORIDE HYDROCHLORIDE DIHYDRATE|AMILORIDI HYDROCHLORIDUM|AMILOSPARE 5|AMIPRAMIDINE|AMORIDE|ANHYDROUS AMILORIDE HYDROCHLORIDE|BERKAMIL|Midamor|NSC-755847";"Small molecule";"4.0";"302.12";"33";"70";"-1.08";"156.79";"6";"5";"0";"1";"N";"0.30";"11.43";"7.35";"-0.50";"-0.77";"1";"MOL";"0";"15";"8";"8";"1";"229.0479";"-0.47";"NEUTRAL";"C6H13Cl2N7O3";"Cl.N=C(N)NC(=O)c1nc(Cl)c(N)nc1N.O.O";"LTKVFMLMEYCWMK-UHFFFAOYSA-N"
"CHEMBL399910";"PINOCEMBRIN";"(2S)-Pinocembrin|DIHYDROCHRYSIN|GALANGIN FLAVANONE|NSC-279005|NSC-43318|PINOCEMBRIN";"Small molecule";"2.0";"256.26";"59";"145";"2.80";"66.76";"4";"2";"0";"1";"N";"0.82";"7.87";"None";"3.14";"3.01";"2";"MOL";"0";"19";"4";"2";"0";"256.0736";"1.65";"NEUTRAL";"C15H12O4";"O=C1C[C@@H](c2ccccc2)Oc2cc(O)cc(O)c21";"URFCJEUYXNAHFI-ZDUSSCGKSA-N"
"CHEMBL271475";"FIALURIDINE";"FIALURIDINE|FIAU|NSC-678514";"Small molecule";"2.0";"372.09";"79";"147";"-1.27";"104.55";"6";"3";"0";"2";"N";"0.56";"8.50";"None";"-0.54";"-0.57";"1";"MOL";"0";"18";"7";"3";"0";"371.9618";"0.67";"NEUTRAL";"C9H10FIN2O5";"O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)cc1I";"IPVFGAYTKQKGBM-BYPJNBLXSA-N"
"CHEMBL119604";"DIETHANOLAMINE";"DABCO DEOA-LF|DIETHANOLAMINE|DIOLAMINE|N,N'-IMINODIETHANOL|NIAX DEOA-LF|NSC-4959|TEGOAMIN DEOA 85";"Small molecule";"3.0";"105.14";"13";"285";"-1.44";"52.49";"3";"3";"0";"4";"N";"0.38";"None";"9.26";"-1.57";"-3.42";"0";"MOL";"0";"7";"3";"3";"0";"105.0790";"0.34";"BASE";"C4H11NO2";"OCCNCCO";"ZBCBWPMODOFKDW-UHFFFAOYSA-N"
"CHEMBL1607";"TOPOTECAN HYDROCHLORIDE";"EVOTOPIN|Hycamptin|Hycamtin|NOGITECAN HYDROCHLORIDE|NSC-759263|SK&F S-104864-A|SK&F-S-104864A|SK-S-104864-A|TOPOTECAN|TOPOTECAN (AS HYDROCHLORIDE)|TOPOTECAN ACTAVIS|TOPOTECAN HCL|TOPOTECAN HOSPIRA|TOPOTECAN HYDROCHLORIDE|TOPOTECAN TEVA";"Small molecule";"4.0";"457.91";"148";"268";"1.85";"104.89";"8";"2";"0";"3";"N";"0.49";"8.00";"9.75";"-0.33";"-0.91";"3";"MOL";"0";"31";"8";"2";"0";"421.1638";"0.90";"BASE";"C23H24ClN3O5";"CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1.Cl";"DGHHQBMTXTWTJV-BQAIUKQQSA-N"
"CHEMBL657";"DIPHENHYDRAMINE";"Antitussive|Beldin|Belix|Benadryl|Benylin|DIPHENHDYRA|DIPHENHYDRAMINE|Dibenil|Diphen|Diphenhydramine|Hydramine|RESTAMIN|Silphen";"Small molecule";"4.0";"255.36";"162";"976";"3.35";"12.47";"2";"0";"0";"6";"N";"0.78";"None";"8.87";"3.65";"2.17";"2";"MOL";"0";"19";"2";"0";"0";"255.1623";"-0.52";"BASE";"C17H21NO";"CN(C)CCOC(c1ccccc1)c1ccccc1";"ZZVUWRFHKOJYTH-UHFFFAOYSA-N"
"CHEMBL1233598";"2-IMINOBIOTIN";"2-Iminobiotin|GUANIDINOBIOTIN";"Small molecule";"2.0";"243.33";"3";"8";"0.61";"85.21";"3";"4";"0";"5";"N";"0.53";"4.13";"11.41";"-1.09";"-1.09";"0";"MOL";"0";"16";"5";"4";"0";"243.1041";"0.72";"ZWITTERION";"C10H17N3O2S";"N=C1N[C@H]2[C@H](CS[C@H]2CCCCC(=O)O)N1";"WWVANQJRLPIHNS-ZKWXMUAHSA-N"
"CHEMBL1256958";"EPINEPHRINE BITARTRATE";"(-)-Epinephrine Bitartrate|ADRENALIN TARTRATE|ADRENALINE (AS TARTRATE)|ADRENALINE ACID TARTRATE|ADRENALINE BITARTATE|ADRENALINE BITARTRATE|BRONITIN MIST|Bronitin|EPINEPHRINE BITARTRATE|EPINEPHRINE D-BITARTRATE|EPINEPHRINE HYDROGEN TARTRATE|EPINEPHRINE TARTRATE|EPINEPHRINI HYDROGENOTARTRAS|L-EPINEPHRINE HYDROGEN TARTRATE|Medihaler-epi|NSC-756755";"Small molecule";"4.0";"333.29";"46";"82";"0.35";"72.72";"4";"4";"0";"3";"N";"0.51";"9.69";"8.91";"-0.43";"-1.63";"1";"MOL";"0";"13";"4";"4";"0";"183.0895";"1.12";"BASE";"C13H19NO9";"CNC[C@H](O)c1ccc(O)c(O)c1.O=C(O)C(O)C(O)C(=O)O";"YLXIPWWIOISBDD-FVGYRXGTSA-N"
"CHEMBL817";"TOLAZAMIDE";"NSC-70762|TOLAZAMIDE|Tolinase|U-17835";"Small molecule";"4.0";"311.41";"160";"696";"1.77";"78.51";"4";"2";"0";"3";"N";"0.89";"4.07";"1.61";"1.91";"0.97";"1";"MOL";"0";"21";"6";"2";"0";"311.1304";"-1.26";"ACID";"C14H21N3O3S";"Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1";"OUDSBRTVNLOZBN-UHFFFAOYSA-N"
"CHEMBL3545163";"AMP579";"AMP579|RPR-100579";"Small molecule";"2.0";"478.02";"";"";"3.00";"112.30";"8";"4";"0";"8";"N";"0.40";"13.23";"6.47";"2.63";"2.59";"3";"MOL";"0";"32";"8";"4";"0";"477.1601";"-0.71";"NEUTRAL";"C22H28ClN5O3S";"CCNC(=O)[C@H]1CC(n2ccc3c(NC(CC)Cc4sccc4Cl)ncnc32)[C@H](O)[C@@H]1O";"CKQOOYMMAAPDKH-NXKGBEFYSA-N"
"CHEMBL744";"RILUZOLE";"BHV-0223|EXSERVAN|NSC-753433|NSC-759823|RILUZOLE|RP 54274|RP-54274|Rilutek|TEGLUTIK|TIGLUTIK|TIGLUTIK KIT";"Small molecule";"4.0";"234.20";"194";"576";"2.78";"48.14";"4";"1";"0";"1";"N";"0.82";"None";"4.57";"3.40";"3.40";"2";"MOL";"0";"15";"3";"2";"0";"234.0075";"-2.02";"NEUTRAL";"C8H5F3N2OS";"Nc1nc2ccc(OC(F)(F)F)cc2s1";"FTALBRSUTCGOEG-UHFFFAOYSA-N"
"CHEMBL1795071";"RUXOLITINIB PHOSPHATE";"INCB-018424 PHOSPHATE|INCB-018424 SALT|INCB-18424 PHOSPHATE|INCB018424 PHOSPHATE|INCB018424 SALT|JAKAFI|OPZELURA|RUXOLITINIB (AS PHOSPHATE)|RUXOLITINIB MONOPHOSPHATE|RUXOLITINIB PHOSPHATE";"Small molecule";"4.0";"404.37";"4";"4";"3.47";"83.18";"5";"1";"0";"4";"N";"0.80";"13.89";"3.91";"2.48";"2.48";"3";"MOL";"0";"23";"6";"1";"0";"306.1593";"-0.90";"NEUTRAL";"C17H21N6O4P";"N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=P(O)(O)O";"JFMWPOCYMYGEDM-XFULWGLBSA-N"
"CHEMBL1200848";"HYDROXYPROGESTERONE CAPROATE";"17-OHPC|17.ALPHA.-CAPROYLOXY-P4|DEPO-PROLUTON|Delalutin|HORMOFORT|HYDROXYPROGESTERONE|HYDROXYPROGESTERONE CAPROATE|HYDROXYPROGESTERONE HEXANOATE|HYLUTIN|MAKENA|MAKENA (AUTOINJECTOR)|MAKENA PRESERVATIVE FREE|NSC-17592|OXIPROGESTERONE CAPROATE|PHARLON|PRIMOLUT DEPOT|PROCYTE DEPO|PROGE|PROLUTON DEPOT|SYNGYNON|TERALUTIL";"Small molecule";"4.0";"428.61";"41";"77";"5.97";"60.44";"4";"0";"1";"6";"N";"0.39";"None";"None";"5.88";"5.88";"0";"MOL";"0";"31";"4";"0";"1";"428.2927";"1.73";"NEUTRAL";"C27H40O4";"CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C";"DOMWKUIIPQCAJU-LJHIYBGHSA-N"
"CHEMBL1191";"SULFAMETHIZOLE";"MICROSUL|Methazol|NSC-757327|PROKLAR|SULFAMETHIZOLE|SULPHAMETHIZOLE|Sulfamethizole|Sulphamethylthiadiazole|Tetracid|Thiosulfil|UROLUCOSIL";"Small molecule";"4.0";"270.34";"131";"369";"1.23";"97.97";"6";"2";"0";"3";"N";"0.82";"6.71";"1.95";"0.21";"-0.36";"2";"MOL";"0";"17";"6";"3";"0";"270.0245";"-2.20";"NEUTRAL";"C9H10N4O2S2";"Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1";"VACCAVUAMIDAGB-UHFFFAOYSA-N"
"CHEMBL753";"PHENOXYBENZAMINE";"BENSYLYT|BENZYLYT|DIBENYLIN|PHENOXYBENZAMINE|Phenoxybenzamine";"Small molecule";"4.0";"303.83";"35";"92";"4.19";"12.47";"2";"0";"0";"8";"N";"0.68";"None";"7.89";"4.64";"4.03";"2";"MOL";"0";"21";"2";"0";"0";"303.1390";"-0.67";"NEUTRAL";"C18H22ClNO";"CC(COc1ccccc1)N(CCCl)Cc1ccccc1";"QZVCTJOXCFMACW-UHFFFAOYSA-N"
"CHEMBL9967";"PIRENZEPINE";"ACI-91|GASTRI P|GASTROZEPIN|PIRENZEPINE";"Small molecule";"4.0";"351.41";"52";"304";"1.56";"68.78";"5";"1";"0";"2";"N";"0.89";"None";"7.20";"0.97";"0.76";"2";"MOL";"0";"26";"7";"1";"0";"351.1695";"-1.04";"NEUTRAL";"C19H21N5O2";"CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1";"RMHMFHUVIITRHF-UHFFFAOYSA-N"
"CHEMBL101";"PHENYLBUTAZONE";"AMBENE|ARTRIZIN|Antadol|Azolid|BIZOLIN|BUTACOTE|BUTADION|BUTADIONA|BUTAPIRAZOL|BUTATRON|BUTOZ|BUZON|Butaject|Butazolidin|DIPHEBUZOL|DIPHENYLBUTAZONE|ECOBUTAZONE|EQUIPALAZONE|EXRHEUDON N|Elmedal|Equiphar|FENIBUTAZONA|FENIBUTOL|FENYLBUTAZON|FLEXAZONE|G-13871|INTRABUTAZONE|INTRAZONE|MEPHA-BUTAZON|NSC-25134|PHEBUZINE|PHENYLBUTAZONE|PHENYZENE|Phenylbutazone|Pro-Bute|R-3-ZON|ROBIZONE-V|SHIGRODIN|TEVCODYNE|UZONE|ZOLAPHEN";"Small molecule";"4.0";"308.38";"182";"2715";"3.79";"40.62";"2";"0";"0";"5";"N";"0.79";"5.00";"None";"4.14";"2.21";"2";"MOL";"0";"23";"4";"0";"0";"308.1525";"0.13";"ACID";"C19H20N2O2";"CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O";"VYMDGNCVAMGZFE-UHFFFAOYSA-N"
"CHEMBL1200413";"TETRAHYDROZOLINE HYDROCHLORIDE";"NSC-757339|TETRAHYDROZOLINE HYDROCHLORIDE|TETRAHYDROZOLINE NITRATE|TETRYZOLINE|TETRYZOLINE HYDROCHLORIDE|Tyzine";"Small molecule";"4.0";"236.75";"25";"33";"2.11";"24.39";"2";"1";"0";"1";"Y";"0.74";"None";"10.17";"2.24";"-0.02";"1";"MOL";"0";"15";"2";"1";"0";"200.1313";"-0.03";"BASE";"C13H17ClN2";"Cl.c1ccc2c(c1)CCCC2C1=NCCN1";"BJORNXNYWNIWEY-UHFFFAOYSA-N"
"CHEMBL3182733";"PRAMIPEXOLE DIHYDROCHLORIDE";"DAQUIRAN|MIRAPEX ER|Mirapex|Mirapex Extended Release|PNU-98528E|PRAMIPEXOLE ACCORD|PRAMIPEXOLE DIHYDROCHLORIDE|PRAMIPEXOLE DIHYDROCHLORIDE ANHYDROUS|PRAMIPEXOLE DIHYDROCHLORIDE MONOHYDRATE|PRAMIPEXOLE HYDROCHLORIDE|PRAMIPEXOLE HYDROCHLORIDE HYDRATE|PRAMIPEXOLE TEVA|SIFROL|SND-919CL2Y|SND919CL2Y";"Small molecule";"4.0";"302.27";"2";"4";"1.58";"50.94";"4";"2";"0";"3";"N";"0.80";"None";"10.31";"1.76";"-0.98";"1";"MOL";"0";"14";"3";"3";"0";"211.1143";"-1.42";"BASE";"C10H21Cl2N3OS";"CCCN[C@H]1CCc2nc(N)sc2C1.Cl.Cl.O";"APVQOOKHDZVJEX-QTPLPEIMSA-N"
"CHEMBL290960";"NIFURTIMOX";"BAY 2502|BAY A2502|BAY-2502|BAY-A2502|BAYER 2502|BAYER-2502|DNDI1613515|Lampit|NIFURTIMOX|NIFURTIMOXUM";"Small molecule";"4.0";"287.30";"61";"718";"0.64";"106.02";"7";"0";"0";"3";"N";"0.46";"None";"0.34";"-0.27";"-0.27";"1";"MOL";"0";"19";"8";"0";"0";"287.0576";"-1.28";"NEUTRAL";"C10H13N3O5S";"CC1CS(=O)(=O)CCN1/N=C/c1ccc([N+](=O)[O-])o1";"ARFHIAQFJWUCFH-IZZDOVSWSA-N"
"CHEMBL256147";"TILARGININE";".OMEGA.-N-METHYLARGININE|L-NMMA|NG-METHYLARGININE|NG-MONOMETHYL-L-ARGININE|OMEGA-N-METHYLARGININE|OMEGA-N-METHYLATED ARGININE|TARGININE|TILARGININE|Targinine";"Small molecule";"3.0";"188.23";"36";"263";"-1.08";"111.23";"3";"5";"0";"5";"N";"0.21";"2.48";"12.64";"-2.87";"-4.56";"0";"MOL";"0";"13";"6";"6";"1";"188.1273";"1.41";"ZWITTERION";"C7H16N4O2";"CNC(=N)NCCC[C@H](N)C(=O)O";"NTNWOCRCBQPEKQ-YFKPBYRVSA-N"
"CHEMBL184999";"AL-12182";"AL-12182";"Small molecule";"2.0";"467.00";"3";"3";"4.47";"85.22";"6";"2";"0";"13";"N";"0.25";"13.77";"None";"4.42";"4.42";"1";"MOL";"0";"32";"6";"2";"0";"466.2122";"0.76";"NEUTRAL";"C25H35ClO6";"CC(C)OC(=O)CCC/C=C\CC[C@H]1[C@@H](O)CO[C@@H]1/C=C/[C@@H](O)COc1cccc(Cl)c1";"SGNMBLPAWMQIHK-LYTYUWFYSA-N"
"CHEMBL360216";"CYCLO(PROLYLGLYCYL)";"CYCLIC GLYCINE-PROLINE|CYCLO(PROLYLGLYCYL)|NA 831|NA-831|NA831|TRANEUROCIN";"Small molecule";"3.0";"154.17";"6";"18";"-0.89";"49.41";"2";"1";"0";"0";"Y";"0.49";"11.35";"None";"-1.37";"-1.37";"0";"MOL";"0";"11";"4";"1";"0";"154.0742";"0.45";"NEUTRAL";"C7H10N2O2";"O=C1NCC(=O)N2CCC[C@@H]12";"OWOHLURDBZHNGG-YFKPBYRVSA-N"
"CHEMBL596802";"PRIDOPIDINE";"ACR-16|ACR16|FR-310826|FR310826|Huntexil|PRIDOPIDINE|Pridopidine";"Small molecule";"3.0";"281.42";"6";"19";"2.68";"37.38";"3";"0";"0";"4";"N";"0.85";"None";"8.03";"2.18";"1.46";"1";"MOL";"0";"19";"3";"0";"0";"281.1449";"-1.46";"NEUTRAL";"C15H23NO2S";"CCCN1CCC(c2cccc(S(C)(=O)=O)c2)CC1";"YGKUEOZJFIXDGI-UHFFFAOYSA-N"
"CHEMBL12610";"BENZYDAMINE";"APO-BENZYDAMINE|BENZINDAMINE|BENZYDAMINE";"Small molecule";"4.0";"309.41";"17";"40";"3.42";"30.29";"4";"0";"0";"7";"N";"0.63";"None";"9.26";"3.66";"1.81";"3";"MOL";"0";"23";"4";"0";"0";"309.1841";"-1.30";"BASE";"C19H23N3O";"CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12";"CNBGNNVCVSKAQZ-UHFFFAOYSA-N"
"CHEMBL2106191";"CALCIUM DOBESILATE";"205 E|205-E|CALCIUM DOBESILATE|CALCIUM DOXYBENSYLATE|DEXIUM|DOBESILATE CALCIUM|DOXIUM|DOXIUM 500|HYDROQUINONE CALCIUM SULFONATE";"Small molecule";"4.0";"418.41";"";"";"0.34";"94.83";"4";"3";"0";"1";"N";"0.44";"-2.78";"None";"1.20";"-1.18";"1";"MOL";"0";"12";"5";"3";"0";"189.9936";"0.27";"ACID";"C12H10CaO10S2";"O=S(=O)([O-])c1cc(O)ccc1O.O=S(=O)([O-])c1cc(O)ccc1O.[Ca+2]";"QGNBTYAQAPLTMX-UHFFFAOYSA-L"
"CHEMBL2359248";"ZEAXANTHIN";"AFRICAN MARIGOLD FLOWER|ANCHOVYXANTHIN|AZTEC MARIGOLD FLOWER|AZTEC MARIGOLD ZEAXANTHIN EXTRACT|BIG MARIGOLD FLOWER|E 161H|E-161H(I)|INS NO.161H(I)|INS-161H(I)|LUTEINOFTA|OPTISHARP|TAGETES ERECTA FLOWER|TAGETES ERNSTII FLOWER|TAGETES EXCELSA FLOWER|TAGETES HETEROCARPHA FLOWER|TAGETES MAJOR FLOWER|TAGETES PATULA FLOWER|TAGETES REMOTIFLORA FLOWER|XANTHOPHYLL 3|ZEAGOLD|ZEAXANTHIN|ZEAXANTHOL|Zeaxanthin";"Small molecule";"3.0";"568.89";"2";"4";"10.55";"40.46";"2";"2";"2";"10";"N";"0.26";"None";"None";"8.35";"8.35";"0";"MOL";"0";"42";"2";"2";"2";"568.4280";"1.30";"NEUTRAL";"C40H56O2";"CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1";"JKQXZKUSFCKOGQ-QAYBQHTQSA-N"
"CHEMBL1003";"CLAVULANATE POTASSIUM";"BRL 14151K|BRL-14151K|CLAVULANATE POTASSIUM|POTASSIUM CLAVULANATE";"Small molecule";"4.0";"237.25";"10";"26";"-1.10";"87.07";"4";"2";"0";"2";"N";"0.55";"3.32";"None";"-1.52";"-4.94";"0";"MOL";"0";"14";"6";"2";"0";"199.0481";"2.19";"ACID";"C8H8KNO5";"O=C([O-])[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21.[K+]";"ABVRVIZBZKUTMK-JSYANWSFSA-M"
"CHEMBL1487";"ATORVASTATIN";"ATORVASTATIN|Atorvastatin|CARDYL|LIPITOR|PREVENCOR|SORTIS|TAHOR|ZARATOR";"Small molecule";"4.0";"558.65";"154";"1226";"6.31";"111.79";"5";"4";"2";"12";"N";"0.16";"4.31";"None";"5.39";"2.43";"4";"MOL";"0";"41";"7";"4";"2";"558.2530";"-0.41";"ACID";"C33H35FN2O5";"CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O";"XUKUURHRXDUEBC-KAYWLYCHSA-N"
"CHEMBL514201";"TALMAPIMOD";"SCIO 469|SCIO-469|TALMAPIMOD|Talmapimod";"Small molecule";"2.0";"513.01";"301";"344";"3.98";"65.86";"5";"0";"1";"5";"N";"0.38";"None";"5.87";"3.90";"3.89";"3";"MOL";"0";"36";"7";"0";"1";"512.1990";"-1.30";"NEUTRAL";"C27H30ClFN4O3";"C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl";"ZMELOYOKMZBMRB-DLBZAZTESA-N"
"CHEMBL142464";"CGC-11047";"CGC-11047|SL 11047|SL 47";"Small molecule";"2.0";"256.44";"";"";"0.72";"48.12";"4";"4";"0";"14";"N";"0.27";"None";"10.63";"0.07";"-6.59";"0";"MOL";"0";"18";"4";"4";"0";"256.2627";"-0.10";"BASE";"C14H32N4";"CCNCCCNC/C=C\CNCCCNCC";"XFWLTFZLLXVKDY-WAYWQWQTSA-N"
"CHEMBL2110585";"EZATIOSTAT";"EZATIOSTAT|TLK-199";"Small molecule";"2.0";"529.66";"2";"4";"2.50";"136.82";"8";"3";"1";"15";"N";"0.30";"11.75";"7.18";"2.42";"2.22";"2";"MOL";"0";"37";"9";"4";"1";"529.2247";"-0.30";"NEUTRAL";"C27H35N3O6S";"CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)OCC)c1ccccc1";"GWEJFLVSOGNLSS-WPFOTENUSA-N"
"CHEMBL3039508";"NALDEMEDINE TOSYLATE";"NALDEMEDINE TOSILATE|NALDEMEDINE TOSYLATE|SYMPROIC";"Small molecule";"4.0";"742.85";"";"";"3.48";"141.18";"9";"4";"1";"6";"N";"0.35";"9.77";"9.05";"2.43";"1.13";"3";"MOL";"0";"42";"10";"4";"1";"570.2478";"0.29";"BASE";"C39H42N4O9S";"CC(C)(NC(=O)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1)c1nc(-c2ccccc2)no1.Cc1ccc(S(=O)(=O)O)cc1";"WCYDLROFMZJJLE-RTMHEQJQSA-N"
"CHEMBL255231";"LADOSTIGIL";"LADOSTIGIL|TV-3326 FREE BASE";"Small molecule";"2.0";"272.35";"15";"52";"2.35";"41.57";"3";"1";"0";"4";"N";"0.86";"None";"8.16";"2.38";"1.56";"1";"MOL";"0";"20";"4";"1";"0";"272.1525";"-0.67";"NEUTRAL";"C16H20N2O2";"C#CCN[C@@H]1CCc2ccc(OC(=O)N(C)CC)cc21";"LHXOCOHMBFOVJS-OAHLLOKOSA-N"
"CHEMBL406117";"GUSPERIMUS";"GUSPERIMUS";"Small molecule";"3.0";"387.53";"6";"45";"-1.31";"178.38";"6";"8";"1";"17";"N";"0.07";"11.37";"12.27";"-3.14";"-7.98";"0";"MOL";"0";"27";"10";"10";"1";"387.2958";"0.24";"BASE";"C17H37N7O3";"N=C(N)NCCCCCCC(=O)NC(O)C(=O)NCCCCNCCCN";"IDINUJSAMVOPCM-UHFFFAOYSA-N"
"CHEMBL2219740";"CALCIUM GLUBIONATE";"CALCIUM GLUBIONATE|Neo-Calglucon";"Small molecule";"4.0";"592.51";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"592.1164";"None";"None";"C18H32CaO19";"O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO.[Ca+2]";"YPCRNBPOUVJVMU-LCGAVOCYSA-L"
"CHEMBL1201759";"BEPOTASTINE BESYLATE";"BB|BEPOTASTINE BENZENESULFONATE SALT|BEPOTASTINE BESILATE|BEPOTASTINE BESYLATE|Bepotastine Besilate|Bepreve|TALION|TAU-284";"Small molecule";"4.0";"547.07";"2";"4";"4.17";"62.66";"4";"1";"0";"8";"N";"0.73";"4.10";"9.39";"0.55";"0.55";"2";"MOL";"0";"27";"5";"1";"0";"388.1554";"-0.97";"ZWITTERION";"C27H31ClN2O6S";"O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1.O=S(=O)(O)c1ccccc1";"UDGHXQPQKQPSBB-BOXHHOBZSA-N"
"CHEMBL116943";"PENTYLENETETRAZOL";"CARDIOZOL|CENAZOL|CORANORMOL|CORAZOLE|CORYVET|Cardiazol|KORAZOL|KORAZOLE|LEPTAZOL|LEPTAZOLE|METRAZOL|METRAZOLE|NSC-5729|NSC-66489|PENTAMETHYLENETETRAZOL|PENTAMETHYLENETETRAZOLE|PENTETRAZOL|PENTYLENETETRAZOL|PENTYLENETETRAZOLE";"Small molecule";"2.0";"138.17";"24";"51";"0.40";"43.60";"4";"0";"0";"0";"N";"0.52";"None";"None";"0.59";"0.59";"1";"MOL";"0";"10";"4";"0";"0";"138.0905";"-2.28";"NEUTRAL";"C6H10N4";"C1CCc2nnnn2CC1";"CWRVKFFCRWGWCS-UHFFFAOYSA-N"
"CHEMBL338975";"PHYSOSTIGMINE SALICYLATE";"Antilirium|ESERINE SALICYLATE|Isopto Eserine|NSC-757275|PHYSOSTIGMINE MONOSALICYLATE|PHYSOSTIGMINE SALICYLATE|PHYSOSTIGMINI SALICYLAS|Physostigmine salicylate";"Small molecule";"4.0";"413.47";"18";"23";"1.77";"44.81";"4";"1";"0";"1";"N";"0.85";"None";"6.59";"2.23";"2.17";"1";"MOL";"0";"20";"5";"1";"0";"275.1634";"1.15";"NEUTRAL";"C22H27N3O5";"CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C.O=C(O)c1ccccc1O";"HZOTZTANVBDFOF-PBCQUBLHSA-N"
"CHEMBL178";"DAUNORUBICIN";"Cerubidine|DAUNOMYCIN|DAUNORUBICIN|DAUNOXOME|Daunoxome|EPIRUBICIN HYDROCHLORIDE IMPURITY, DAUNORUBICIN-|FI 6339|FI-6339|NSC-83142|RP 13057|RP-13057|VALRUBICIN IMPURITY, DAUNORUBICIN";"Small molecule";"4.0";"527.53";"272";"1973";"1.03";"185.84";"11";"5";"2";"4";"N";"0.31";"8.00";"9.09";"1.34";"0.91";"2";"MOL";"0";"38";"11";"6";"3";"527.1791";"1.75";"BASE";"C27H29NO10";"COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1";"STQGQHZAVUOBTE-VGBVRHCVSA-N"
"CHEMBL411907";"SONOLISIB";"PX-866|SONOLISIB|Sonolisib";"Small molecule";"2.0";"525.60";"252";"256";"3.13";"119.44";"9";"1";"1";"8";"N";"0.29";"8.49";"None";"2.51";"2.48";"0";"MOL";"0";"38";"9";"1";"1";"525.2363";"1.83";"NEUTRAL";"C29H35NO8";"C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C";"QIUASFSNWYMDFS-NILGECQDSA-N"
"CHEMBL2107767";"PALIRODEN";"PALIRODEN|SR5-7667B|SR57667B";"Small molecule";"2.0";"407.48";"";"";"6.70";"3.24";"1";"0";"1";"5";"N";"0.45";"None";"8.92";"6.89";"5.36";"3";"MOL";"0";"30";"1";"0";"1";"407.1861";"-0.79";"BASE";"C26H24F3N";"FC(F)(F)c1cccc(C2=CCN(CCc3ccc(-c4ccccc4)cc3)CC2)c1";"CNEWKIDCGDXBDE-UHFFFAOYSA-N"
"CHEMBL3545366";"VOXTALISIB";"SAR-245409|SAR245409|VOXTALISIB|Voxtalisib|XL-765|XL765";"Small molecule";"2.0";"270.30";"283";"294";"1.09";"102.48";"6";"2";"0";"2";"N";"0.73";"12.46";"3.70";"0.83";"0.83";"3";"MOL";"0";"20";"7";"3";"0";"270.1229";"-1.46";"NEUTRAL";"C13H14N6O";"CCn1c(=O)c(-c2cc[nH]n2)cc2c(C)nc(N)nc21";"RGHYDLZMTYDBDT-UHFFFAOYSA-N"
"CHEMBL4468815";"ZIRESOVIR";"AK-0529|AK0529|RO-0529|ZIRESOVIR";"Small molecule";"3.0";"439.54";"12";"73";"1.87";"110.44";"8";"2";"0";"4";"N";"0.63";"None";"8.46";"2.31";"1.17";"3";"MOL";"0";"31";"8";"3";"0";"439.1678";"-1.16";"NEUTRAL";"C22H25N5O3S";"Cc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)nc(NCC3(N)COC3)c2c1";"GAAICKUTDBZCMT-UHFFFAOYSA-N"
"CHEMBL1075834";"SHP-627";"FT-011|FT-11|FT011|SHP-627";"Small molecule";"2.0";"351.36";"2";"4";"3.06";"84.86";"4";"2";"0";"7";"N";"0.59";"3.55";"None";"3.79";"0.43";"2";"MOL";"0";"26";"6";"2";"0";"351.1107";"-0.74";"ACID";"C20H17NO5";"C#CCOc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC";"UIWZIDIJCUEOMT-PKNBQFBNSA-N"
"CHEMBL3894860";"TRILACICLIB";"G1T28|G1T28-1|TRILACICLIB";"Small molecule";"4.0";"446.56";"6";"14";"2.72";"91.21";"8";"2";"0";"3";"N";"0.64";"11.59";"7.65";"2.74";"2.29";"3";"MOL";"0";"33";"9";"2";"0";"446.2543";"-0.89";"NEUTRAL";"C24H30N8O";"CN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1";"PDGKHKMBHVFCMG-UHFFFAOYSA-N"
"CHEMBL2105527";"TETRAZEPAM";"CB 4261|CB-4261|MYOLASTAN|TETRAZEPAM";"Small molecule";"4.0";"288.78";"";"";"3.61";"32.67";"2";"0";"0";"1";"N";"0.78";"None";"3.24";"3.14";"3.14";"1";"MOL";"0";"20";"3";"0";"0";"288.1029";"-0.25";"NEUTRAL";"C16H17ClN2O";"CN1C(=O)CN=C(C2=CCCCC2)c2cc(Cl)ccc21";"IQWYAQCHYZHJOS-UHFFFAOYSA-N"
"CHEMBL3979920";"MIVAVOTINIB";"CB-659|MIVAVOTINIB|TAK-659F";"Small molecule";"2.0";"344.39";"43";"88";"1.55";"97.86";"6";"3";"0";"3";"N";"0.78";"12.70";"9.91";"0.87";"-1.53";"2";"MOL";"0";"25";"7";"4";"0";"344.1761";"-0.78";"BASE";"C17H21FN6O";"Cn1cc(-c2nc(N[C@@H]3CCCC[C@@H]3N)c(F)c3c2C(=O)NC3)cn1";"MJHOMTRKVMKCNE-NWDGAFQWSA-N"
"CHEMBL250270";"LERCANIDIPINE";"LERCANIDIPINE|LERCANIL";"Small molecule";"4.0";"611.74";"32";"56";"6.48";"111.01";"8";"1";"2";"12";"N";"0.14";"None";"9.36";"6.41";"4.45";"3";"MOL";"0";"45";"9";"1";"2";"611.2995";"-0.70";"BASE";"C36H41N3O6";"COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1";"ZDXUKAKRHYTAKV-UHFFFAOYSA-N"
"CHEMBL305906";"CETYLPYRIDINIUM";"CETYLPYRIDINIUM";"Small molecule";"4.0";"304.54";"8";"13";"6.46";"3.88";"0";"0";"1";"15";"N";"0.26";"None";"None";"3.47";"3.47";"1";"MOL";"0";"22";"1";"0";"1";"304.2999";"0.07";"NEUTRAL";"C21H38N+";"CCCCCCCCCCCCCCCC[n+]1ccccc1";"NEUSVAOJNUQRTM-UHFFFAOYSA-N"
"CHEMBL1200492";"NEFAZODONE HYDROCHLORIDE";"BMY 13754|BMY-13754|DUTONIN|MJ 13,754-1|MJ-13754-1|NEFAZODONE HCL|NEFAZODONE HYDROCHLORIDE|NSC-760344|Serzone";"Small molecule";"4.0";"506.48";"50";"1162";"3.55";"55.53";"7";"0";"0";"10";"N";"0.45";"None";"7.09";"4.65";"4.48";"3";"MOL";"0";"33";"7";"0";"0";"469.2245";"-1.96";"NEUTRAL";"C25H33Cl2N5O2";"CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1.Cl";"DYCKFEBIOUQECE-UHFFFAOYSA-N"
"CHEMBL1672002";"THYMOQUINONE";"NSC-2228|P-CYMENE-2,5-DIONE|P-MENTHA-3,6-DIENE-2,5-DIONE|THYMOQUINON|THYMOQUINONE";"Small molecule";"2.0";"164.20";"30";"95";"1.67";"34.14";"2";"0";"0";"1";"Y";"0.55";"None";"None";"2.55";"2.55";"0";"MOL";"0";"12";"2";"0";"0";"164.0837";"1.55";"NEUTRAL";"C10H12O2";"CC1=CC(=O)C(C(C)C)=CC1=O";"KEQHJBNSCLWCAE-UHFFFAOYSA-N"
"CHEMBL4297088";"CHLORHEXIDINE GLUCONATE";"ACRIFLEX|AEROCIDE 1|BACTICLENS|BIOSCRUB|BRIAN CARE|CEPTON|CETRICLENS|CETRICLENS FTE|CHG SCRUB|CHLOHEXIDINE GLUCONATE |CHLORAPREP|CHLORHEX GLUCON|CHLORHEXIDINE D-DIGLUCONATE|CHLORHEXIDINE DIGLUCONATE|CHLORHEXIDINE GLUCONATE|CLINIVEX|CORSODYL|CORSODYL DAILY|CORSODYL DAILY DEFENCE|CURASEPT|CX 1|CYTEAL|Cida-stat|DISPRAY 1|DISPRAY 2|Dyna-hex|E-Z SCRUB|ECZMOL|EXIDINE|GPPE SOLN|GPPE TINCT|GPPE WSH|HIBI|HIBICET|HIBIDIL|HIBISCRUB|HIBISPRAY|HIBITANE PLUS|HYDREX|Hibiclens|Hibistat|Microderm|NSC-753971|PAROEX|PERIO-KIN|PHISO-MED|PREVACARE R|PRIMAHEX|Peridex|Periochip|Periogard|Pharmaseal Scrub Care|Prevacare|READYPREP CHG|ROTERSEPT|SAVLOCLENS|SAVLODIL|SAVLON HC|SAVLON JNR|STERETS TISEPT|STERETS UNISCRUB|STERETS UNISEPT|STEREXIDINE|STERI-STAT|TARODENT|TISEPT|URIFLEX-C";"Small molecule";"4.0";"897.77";"";"";"4.18";"167.58";"4";"10";"2";"9";"N";"0.14";"None";"10.45";"4.51";"-1.30";"2";"MOL";"0";"34";"10";"10";"2";"504.2032";"-0.36";"BASE";"C34H54Cl2N10O14";"N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO";"YZIYKJHYYHPJIB-UUPCJSQJSA-N"
"CHEMBL1551365";"ETHYL NITRITE [SPIRIT]";"ETHYL NITRITE [SPIRIT]|NITRE, SWEET SPIRIT OF|SPIRIT OF NITROUS ETHER";"Small molecule";"4.0";"75.07";"5";"6";"0.70";"38.66";"3";"0";"0";"2";"Y";"0.36";"None";"None";"0.90";"0.90";"0";"MOL";"0";"5";"3";"0";"0";"75.0320";"-0.62";"NEUTRAL";"C2H5NO2";"CCON=O";"QQZWEECEMNQSTG-UHFFFAOYSA-N"
"CHEMBL1200770";"IOCETAMIC ACID";"Cholebrine|IOCETAMIC ACID|MP-620";"Small molecule";"4.0";"613.96";"6";"11";"3.16";"83.63";"3";"2";"1";"4";"N";"0.40";"2.74";"1.58";"2.99";"-0.21";"1";"MOL";"0";"20";"5";"3";"1";"613.8060";"-0.31";"ACID";"C12H13I3N2O3";"CC(=O)N(CC(C)C(=O)O)c1c(I)cc(I)c(N)c1I";"GSVQIUGOUKJHRC-UHFFFAOYSA-N"
"CHEMBL1367605";"RITODRINE HYDROCHLORIDE";"LUTEONIN|NSC-291565|RITODRINE HCL|RITODRINE HYDROCHLORIDE|Yutopar";"Small molecule";"4.0";"323.82";"6";"13";"2.35";"72.72";"4";"4";"0";"6";"N";"0.66";"9.15";"9.81";"1.82";"0.51";"2";"MOL";"0";"21";"4";"4";"0";"287.1521";"0.23";"BASE";"C17H22ClNO3";"CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1.Cl";"IDLSITKDRVDKRV-UHFFFAOYSA-N"
"CHEMBL1201118";"CEFMETAZOLE SODIUM";"CEFMETAZOLE SODIUM|CEFMETAZOLE SODIUM SALT|NSC-758171|U-72791A|Zefazone";"Small molecule";"4.0";"493.53";"18";"26";"-0.73";"163.33";"12";"2";"1";"9";"N";"0.20";"3.18";"None";"-0.65";"-4.10";"1";"MOL";"0";"30";"12";"2";"1";"471.0453";"-1.40";"ACID";"C15H16N7NaO5S3";"CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]21.[Na+]";"BITQGIOJQWZUPL-PBCQUBLHSA-M"
"CHEMBL1200865";"LOTEPREDNOL ETABONATE";"ALREX|Airex|CDDD 5604|CDDD-5604|EYSUVIS|HGP-1|INVELTYS|KPI-121|LOTEMAX SM|LOTEPREDNOL|LOTEPREDNOL ETABONATE|Lotemax|Loteprednol|P-5604";"Small molecule";"4.0";"466.96";"17";"27";"3.92";"99.13";"7";"1";"0";"4";"N";"0.49";"None";"None";"3.94";"3.94";"0";"MOL";"0";"32";"7";"1";"0";"466.1758";"1.86";"NEUTRAL";"C24H31ClO7";"CCOC(=O)O[C@]1(C(=O)OCCl)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C";"DMKSVUSAATWOCU-HROMYWEYSA-N"
"CHEMBL2106122";"EMEPRONIUM BROMIDE";"CETIPRIN|EMEPRONIUM BROMIDE|HEXANIUM|RESTENACHT|RIPIRIN|URO-RIPIRIN";"Small molecule";"4.0";"362.36";"";"";"4.69";"0.00";"0";"0";"0";"6";"N";"0.67";"None";"None";"0.68";"0.68";"2";"MOL";"0";"21";"1";"0";"0";"282.2216";"0.16";"None";"C20H28BrN";"CC[N+](C)(C)C(C)CC(c1ccccc1)c1ccccc1.[Br-]";"UVKFSMBPRQBNCH-UHFFFAOYSA-M"
"CHEMBL1201081";"METHYLPREDNISOLONE SODIUM SUCCINATE";"A-METHAPRED|METHYLPREDNISOLONE|METHYLPREDNISOLONE 21-SUCCINATE SODIUM SALT|METHYLPREDNISOLONE SODIUM SUCCINATE|MIN-I-MIX|NSC-48989|SOLU-MEDRONE|Solu-medrol|Urbasone";"Small molecule";"4.0";"496.53";"5";"15";"2.22";"138.20";"7";"3";"0";"6";"N";"0.50";"3.66";"None";"1.83";"-1.50";"0";"MOL";"0";"34";"8";"3";"0";"474.2254";"1.95";"ACID";"C26H33NaO8";"C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)COC(=O)CCC(=O)[O-])[C@@]2(C)C=CC(=O)C=C12.[Na+]";"FQISKWAFAHGMGT-SGJOWKDISA-M"
"CHEMBL1388";"MONOBENZONE";"Benoquin|MONOBENZONE|MONOBENZYL ETHER OF HYDROQUINONE|Monobenzone|NSC-2132|P-(BENZYLOXY)PHENOL|P-BENZYLOXYPHENOL";"Small molecule";"4.0";"200.24";"116";"312";"2.97";"29.46";"2";"1";"0";"3";"Y";"0.82";"9.91";"None";"3.24";"3.24";"2";"MOL";"0";"15";"2";"1";"0";"200.0837";"-0.19";"NEUTRAL";"C13H12O2";"Oc1ccc(OCc2ccccc2)cc1";"VYQNWZOUAUKGHI-UHFFFAOYSA-N"
"CHEMBL44657";"ETOPOSIDE";"ETOPOSIDE|ETOPOSIDE RESOLUTION MIXTURE|ETOPOSIDUM|NSC-141540|SINTOPOZID|TOPOSAR|VP-16-213|Vepesid";"Small molecule";"4.0";"588.56";"1015";"6999";"1.34";"160.83";"13";"3";"2";"5";"N";"0.43";"9.33";"None";"1.16";"1.16";"2";"MOL";"0";"42";"13";"3";"2";"588.1843";"1.89";"NEUTRAL";"C29H32O13";"COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O";"VJJPUSNTGOMMGY-MRVIYFEKSA-N"
"CHEMBL27";"PROPRANOLOL";".BETA.-PROPRANOLOL|AY-64043-|BETALONG|DL-PROPRANOLOL|EUPROVASIN|Inderal|Inderide-40/25|Inderide-80/25|PROPRANOLOL|PROPRASYLYT|Propranolol|REDUCOR";"Small molecule";"4.0";"259.35";"233";"3299";"2.58";"41.49";"3";"2";"0";"6";"N";"0.84";"None";"9.67";"2.58";"0.36";"2";"MOL";"0";"19";"3";"2";"0";"259.1572";"-0.47";"BASE";"C16H21NO2";"CC(C)NCC(O)COc1cccc2ccccc12";"AQHHHDLHHXJYJD-UHFFFAOYSA-N"
"CHEMBL1200887";"TRIMETHOBENZAMIDE HYDROCHLORIDE";"NSC-37882|TRIMETHOBENZAMIDE HCL|TRIMETHOBENZAMIDE HYDROCHLORIDE|TRIMETHOBENZAMIDE HYDROCHLORIDE PRESERVATIVE FREE|Tigan|Trimethobenzamide hydrochloride";"Small molecule";"4.0";"424.93";"14";"31";"2.58";"69.26";"6";"1";"0";"10";"N";"0.67";"None";"8.77";"2.16";"0.77";"2";"MOL";"0";"28";"7";"1";"0";"388.1998";"-0.90";"BASE";"C21H29ClN2O5";"COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC.Cl";"WIIZEEPFHXAUND-UHFFFAOYSA-N"
"CHEMBL75124";"NONIVAMIDE";"AH-23491X|FEMA NO. 2787|HANSAPLAST|HYDROXYMETHOXYBENZYL PELARGONAMIDE|N-VANILLYLNONAMIDE|NONIVAMIDE|NONYLIC ACID VANILLYAMIDE|NSC-172795|PSEUDOCAPSAICIN";"Small molecule";"3.0";"293.41";"29";"65";"3.77";"58.56";"3";"2";"0";"10";"N";"0.65";"9.93";"None";"3.82";"3.82";"1";"MOL";"0";"21";"4";"2";"0";"293.1991";"-0.07";"NEUTRAL";"C17H27NO3";"CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1";"RGOVYLWUIBMPGK-UHFFFAOYSA-N"
"CHEMBL1201338";"CYCLOPENTOLATE";"BELL PENTOLATE|CYCLOPENTOLATE";"Small molecule";"4.0";"291.39";"2";"16";"2.18";"49.77";"4";"1";"0";"6";"N";"0.82";"None";"8.42";"2.32";"1.26";"1";"MOL";"0";"21";"4";"1";"0";"291.1834";"0.11";"NEUTRAL";"C17H25NO3";"CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1";"SKYSRIRYMSLOIN-UHFFFAOYSA-N"
"CHEMBL1691";"BETAXOLOL HYDROCHLORIDE";"ALO 1401-02|ALO-1401-02|ALO-140102|BETAXOLOL HCL|BETAXOLOL HYDROCHLORIDE|BETOPTIC S|Betaxolol|Betoptic|Kerlone|NSC-760048|SL 75.212-10|SL-75.212-10|SL-75212-10|SL-7521210";"Small molecule";"4.0";"343.90";"53";"1150";"2.39";"50.72";"4";"2";"0";"11";"N";"0.62";"None";"9.67";"2.54";"0.31";"1";"MOL";"0";"22";"4";"2";"0";"307.2147";"-0.56";"BASE";"C18H30ClNO3";"CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1.Cl";"CHDPSNLJFOQTRK-UHFFFAOYSA-N"
"CHEMBL1257040";"TRIFLUOPERAZINE HYDROCHLORIDE";"NSC-757369|Stelazine|TRIFLUOPERAZINE DIHYDROCHLORIDE|TRIFLUOPERAZINE HCL|TRIFLUOPERAZINE HYDROCHLORIDE|TRIFLUOPERAZINE MALEATE|Trifluoperazine Hydrochloride";"Small molecule";"4.0";"480.43";"14";"26";"4.95";"9.72";"4";"0";"0";"4";"N";"0.71";"None";"7.99";"4.66";"3.97";"2";"MOL";"0";"28";"3";"0";"0";"407.1643";"-1.51";"NEUTRAL";"C21H26Cl2F3N3S";"CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.Cl.Cl";"BXDAOUXDMHXPDI-UHFFFAOYSA-N"
"CHEMBL447868";"SODIUM SALICYLATE";"Alysine|ENTEROSALICYL|KERASALICYL|NATRII SALICYLAS|NATRUM SALICYLICUM|NSC-202167|SALICYLATE SODIUM|SALICYLIC ACID SODIUM SALT|SOD SAL|SODIUM SALICYLATE|Sodium Salicylate";"Small molecule";"4.0";"160.10";"7";"9";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"160.0136";"None";"None";"C7H5NaO3";"O=C([O-])c1ccccc1O.[Na+]";"ABBQHOQBGMUPJH-UHFFFAOYSA-M"
"CHEMBL1170047";"INIPARIB";"BSI-201|INIPARIB";"Small molecule";"3.0";"292.03";"17";"38";"1.30";"86.23";"3";"1";"0";"2";"N";"0.51";"13.00";"None";"1.69";"1.69";"1";"MOL";"0";"13";"5";"2";"0";"291.9345";"-1.78";"NEUTRAL";"C7H5IN2O3";"NC(=O)c1ccc(I)c([N+](=O)[O-])c1";"MDOJTZQKHMAPBK-UHFFFAOYSA-N"
"CHEMBL1089641";"TRYPAN BLUE";"TRYPAN BLUE";"Small molecule";"4.0";"872.89";"17";"24";"6.67";"359.42";"16";"8";"4";"9";"N";"0.04";"-3.90";"2.38";"1.13";"-3.61";"6";"MOL";"0";"58";"20";"10";"4";"872.0546";"-0.25";"ACID";"C34H28N6O14S4";"Cc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(N)c4c3O)c(C)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(N)c2c1O";"ZBNARPCCDMHDDV-HVMBLDELSA-N"
"CHEMBL638";"VORICONAZOLE";"NSC-759888|UK-109,496|UK-109496|VORICONAZOLE|Vfend";"Small molecule";"4.0";"349.32";"188";"2857";"2.18";"76.72";"6";"1";"0";"5";"N";"0.76";"12.70";"2.01";"1.82";"1.82";"3";"MOL";"0";"25";"6";"1";"0";"349.1150";"-0.76";"NEUTRAL";"C16H14F3N5O";"C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F";"BCEHBSKCWLPMDN-MGPLVRAMSA-N"
"CHEMBL1200791";"OXYMETAZOLINE HYDROCHLORIDE";"AFRAZINE|AGN-199201|NSC-757254|OXIMETAZOLINE HYDROCHLORIDE|OXYMETAZOLINE HCL|OXYMETAZOLINE HYDROCHLORIDE|Ocuclear|RHOFADE|SCH 9384|SCH-9384|UPNEEQ|VISINE L.R.|Visine";"Small molecule";"4.0";"296.84";"49";"151";"2.85";"44.62";"3";"2";"0";"2";"Y";"0.86";"10.91";"10.15";"3.03";"1.20";"1";"MOL";"0";"19";"3";"2";"0";"260.1889";"0.26";"BASE";"C16H25ClN2O";"Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1.Cl";"BEEDODBODQVSIM-UHFFFAOYSA-N"
"CHEMBL231068";"FLIBANSERIN";"ADDYI|BIMT 17|BIMT 17 BS|BIMT-17|BIMT-17-BS|ECTRIS|FLIBANSERIN";"Small molecule";"4.0";"390.41";"5";"17";"3.17";"44.27";"4";"1";"0";"4";"N";"0.74";"12.91";"7.03";"3.83";"3.67";"3";"MOL";"0";"28";"5";"1";"0";"390.1667";"-1.80";"NEUTRAL";"C20H21F3N4O";"O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1";"PPRRDFIXUUSXRA-UHFFFAOYSA-N"
"CHEMBL18";"ETHOXZOLAMIDE";"Cardrase|ETHOXZOLAMIDE|Ethamide|Ethoxzolamide|NSC-10679";"Small molecule";"4.0";"258.32";"60";"696";"1.34";"82.28";"5";"1";"0";"3";"N";"0.90";"7.51";"None";"1.60";"1.39";"2";"MOL";"0";"16";"5";"2";"0";"258.0133";"-2.07";"NEUTRAL";"C9H10N2O3S2";"CCOc1ccc2nc(S(N)(=O)=O)sc2c1";"OUZWUKMCLIBBOG-UHFFFAOYSA-N"
"CHEMBL276520";"INDALPINE";"INDALPINE|Indalpine|LM-5008";"Small molecule";"4.0";"228.34";"11";"34";"3.10";"27.82";"1";"2";"0";"3";"N";"0.83";"None";"10.36";"3.07";"0.29";"2";"MOL";"0";"17";"2";"2";"0";"228.1626";"0.12";"BASE";"C15H20N2";"c1ccc2c(CCC3CCNCC3)c[nH]c2c1";"SADQVAVFGNTEOD-UHFFFAOYSA-N"
"CHEMBL1200760";"BALSALAZIDE DISODIUM";"BALSALAZIDE DISODIUM|BALSALAZIDE DISODIUM ANHYDROUS|BALSALAZIDE DISODIUM DIHYDRATE|BALSALAZIDE DISODIUM SALT DIHYDRATE|BALSALAZIDE SODIUM|BALSALAZINE|BX-661A|BX661A|COLAZIDE|Colazal|GIAZO|NSC-760046";"Small molecule";"4.0";"401.29";"1";"1";"2.71";"148.65";"6";"4";"0";"7";"N";"0.56";"3.06";"None";"3.17";"-3.62";"2";"MOL";"0";"26";"9";"4";"0";"357.0961";"-0.50";"ACID";"C17H13N3Na2O6";"O=C([O-])CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)[O-])c2)cc1.[Na+].[Na+]";"CKMOQBVBEGCJGW-LLIZZRELSA-L"
"CHEMBL22";"TRIMETHOPRIM";"BW 56-72|BW-56-72|INFECTOTRIMET|IPRAL|LEDATRIM|MONOTRIM|NIH-204|NSC-106568|Polytrim|Primsol|Proloprim|Proloprin|SYRAPRIM|TCMDC-125538|TIEMPE|TRIMETHOPRIM|TRIMETHOPRIMUM|TRIMOGAL|TRIMOPAN|TRIMPEX 200|TRIPRIMIX 200|Trimpex|WELLCOPRIM";"Small molecule";"4.0";"290.32";"242";"1966";"1.26";"105.51";"7";"2";"0";"5";"N";"0.85";"None";"7.16";"1.28";"1.10";"2";"MOL";"0";"21";"7";"4";"0";"290.1379";"0.07";"NEUTRAL";"C14H18N4O3";"COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC";"IEDVJHCEMCRBQM-UHFFFAOYSA-N"
"CHEMBL300138";"ENZASTAURIN";"DB-102|DB102|ENZASTAURIN|Enzastaurin|Kinenza|LY-317615|LY317615";"Small molecule";"3.0";"515.62";"478";"1580";"4.93";"72.16";"6";"1";"1";"5";"N";"0.34";"9.73";"8.28";"3.81";"3.02";"5";"MOL";"0";"39";"7";"1";"1";"515.2321";"-0.79";"NEUTRAL";"C32H29N5O2";"Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21";"AXRCEOKUDYDWLF-UHFFFAOYSA-N"
"CHEMBL1200668";"CALCIUM CHLORIDE";"BOVIKALC|CACL2|CACL2 (ANHYDROUS)|CALCAREA MURIATICA|CALCIUM CHLORIDE|CALCIUM CHLORIDE ANHYDROUS|CALCIUM CHLORIDE DIHYDRATE|CALCIUM CHLORIDE HYDRATE|CALCIUM CHLORIDE SOLUTION|CALCIUM CHLORIDE, ANHYDROUS|Cal Plus|Calcium Chloride Dihydrate|DOWFLAKE|E-509|E509|INS NO.509|INS-509|INTERGRAVIN-ORALES|KALGAN|LIQUIDOW|NSC-759598|PELADOW";"Small molecule";"4.0";"110.98";"4";"48";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"109.9003";"None";"None";"CaCl2";"[Ca+2].[Cl-].[Cl-]";"UXVMQQNJUSDDNG-UHFFFAOYSA-L"
"CHEMBL79";"LIDOCAINE";"ALGRX 3268|ALGRX-3268|Alphacaine|Anestacon|DENTIPATCH|Embolex|Iontocaine|LIDOCAINE|LIDOCAINUM|LIGNOCAINE|LMX 4|Lidocaine|Lidocaton|Lidoderm|Lidopen|Lignocaine HCl|Lignostab|NSC-40030|ORAQIX|Octocaine|SOLARCAINE|VAGISIL|XYLESTESIN|XYLODASE|XYLOTOX|Xylocaine|ZTLIDO";"Small molecule";"4.0";"234.34";"202";"1144";"2.58";"32.34";"2";"1";"0";"5";"N";"0.85";"13.78";"7.75";"2.84";"2.33";"1";"MOL";"0";"17";"3";"1";"0";"234.1732";"-1.69";"NEUTRAL";"C14H22N2O";"CCN(CC)CC(=O)Nc1c(C)cccc1C";"NNJVILVZKWQKPM-UHFFFAOYSA-N"
"CHEMBL2362016";"ARSENIC TRIOXIDE";"ARSENEOUS ANHYDRIDE|ARSENEOUS OXIDE|ARSENIC OXIDE|ARSENIC OXIDE (AS4O6)|ARSENIC SESQUIOXIDE|ARSENIC TRIOXIDE|ARSENICUM ALBUM|ARSENOUS OXIDE|Arsenic trioxide|DIARSENIC TRIOXIDE|NSC-759274|NSC-92859|TETRAARSENIC HEXAOXIDE|Trisenox|WHITE ARSENIC";"Small molecule";"4.0";"395.68";"17";"55";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"395.6559";"None";"None";"As4O6";"O1[As]2O[As]3O[As]1O[As](O2)O3";"KTTMEOWBIWLMSE-UHFFFAOYSA-N"
"CHEMBL1730";"CEFOTAXIME";"CEFOTAXIM HIKMA|CEFOTAXIME|Cefotaxime";"Small molecule";"4.0";"455.47";"325";"3987";"-0.62";"173.51";"11";"3";"1";"7";"N";"0.21";"2.73";"3.58";"-1.49";"-4.20";"1";"MOL";"0";"30";"12";"4";"1";"455.0569";"0.13";"ACID";"C16H17N5O7S2";"CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1";"GPRBEKHLDVQUJE-QSWIMTSFSA-N"
"CHEMBL2107910";"OLIVE OIL";"OLEA EUROPAEA FRUIT OIL|OLEA EUROPAEA OIL|OLIVAE OLEUM (EP)|OLIVE LEAF DRY EXTRACT|OLIVE OIL";"Small molecule";"4.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4650384";"CALCIUM SODIUM PHOSPHOSILICATE";"45S5 BIOGLASS|CALCIUM SODIUM PHOSPHOSILICATE|NOVAMIN|PERIOGLAS";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL2108835";"ABETIMUS SODIUM";"ABETIMUS SODIUM|LJP 394|LJP-394";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4650491";"CX-024414";"CX-024414|ELASOMERAN|M-1273|MODERNA COVID-19 VACCINE RNA|MRNA-1273|SPIKEVAX MRNA|TAK-919";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL4650504";"PEGYLATED CARBOXYHEMOGLOBIN (BOVINE)";"PEGYLATED CARBOXYHEMOGLOBIN (BOVINE)|PP-007|SANGUINATE";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3833303";"FERROUS GLUCONATE";"E-579|FERROUS GLUCONATE|FERROUS GLUCONATE DIHYDRATE|FERROUS-GLUCONATE|Fergon|INS NO.579|INS-579|IRON (AS FERROUS GLUCONATE)|IRON GLUCONATE|IRON(II) GLUCONATE|SIDEROMAL";"Small molecule";"4.0";"464.15";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"0";"None";"None";"None";"None";"446.0359";"None";"None";"C12H24FeO15";"";""
"CHEMBL1200665";"DIPHENOXYLATE HYDROCHLORIDE";"DIPHENOXYLATE HCL|DIPHENOXYLATE HYDROCHLORIDE|DIPHENOXYLATE HYDROCHLORIDE CII|DIPHENOXYLATI HYDROCHLORIDUM|Diphenoxylate hydrochloride|R-1132 (ANTIPERISTALTIC)";"Small molecule";"4.0";"489.06";"13";"41";"5.48";"53.33";"4";"0";"1";"8";"N";"0.42";"None";"8.50";"5.88";"4.76";"3";"MOL";"0";"34";"4";"0";"1";"452.2464";"-0.60";"NEUTRAL";"C30H33ClN2O2";"CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1.Cl";"SHTAFWKOISOCBI-UHFFFAOYSA-N"
"CHEMBL4300244";"SAMARIUM";"SAMARIUM";"Small molecule";"3.0";"150.36";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"1";"None";"None";"None";"None";"151.9197";"None";"None";"Sm";"";""
"CHEMBL2108885";"ACTOVEGIN";"ACTOVEGIN";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095051";"VENLAFAXINE BESYLATE";"VENLAFAXINE BESYLATE|VENLAFAXINE BESYLATE ANHYDROUS";"Small molecule";"4.0";"435.59";"";"";"3.04";"32.70";"3";"1";"0";"5";"N";"0.90";"None";"8.91";"2.74";"1.22";"1";"MOL";"0";"20";"3";"1";"0";"277.2042";"0.13";"BASE";"C23H33NO5S";"COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1.O=S(=O)(O)c1ccccc1";"PTEFWGKCGCNHDM-UHFFFAOYSA-N"
"CHEMBL5095336";"LUSACOMFAR ALFA";"COMPLEMENT FACTOR H|GEM-103|GEM103|H FACTOR 1|LUSACOMFAR ALFA";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095366";"PARIDIPRUBART";"EB-05|NI-0101|PARIDIPRUBART";"Unknown";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL3833331";"BIIB061";"BIIB061";"Small molecule";"2.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL5095257";"BEXOTEGRAST";"BEXOTEGRAST|PLN 74809|PLN-74809";"Small molecule";"2.0";"492.62";"1";"1";"3.61";"111.97";"8";"3";"0";"14";"N";"0.34";"4.13";"9.70";"-0.39";"-0.90";"2";"MOL";"0";"36";"9";"3";"0";"492.2849";"-0.64";"ZWITTERION";"C27H36N6O3";"COCCN(CCCCC1=CC=C2CCCN=C2N1)CC[C@H](Nc1ncnc2ccccc12)C(=O)O";"CWOFQJBATWQSHL-DEOSSOPVSA-N"
"CHEMBL5095280";"MONOSIALOTETRAHEXOSYLGANGLIOSIDE SODIUM";"MONOSIALOTETRAHEXOSYLGANGLIOSIDE SODIUM|SYGEN";"Unknown";"3.0";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"";"NONE";"0";"";"";"";"";"";"";"";"";"";""
"CHEMBL36715";"PIRACETAM";"CL-871|GABACET|MYOCALM|NOOTROP|NOOTROP 1200|NOOTROP 400|NOOTROP 800|NOOTROPIL|NSC-758191|PIRACETAM";"Small molecule";"4.0";"142.16";"141";"855";"-0.91";"63.40";"2";"1";"0";"2";"N";"0.54";"None";"None";"-1.68";"-1.68";"0";"MOL";"0";"10";"4";"2";"0";"142.0742";"-1.43";"NEUTRAL";"C6H10N2O2";"NC(=O)CN1CCCC1=O";"GMZVRMREEHBGGF-UHFFFAOYSA-N"
"CHEMBL1189";"DIETHYLAMINE";"DIETHYLAMINE|Diethyl-Amine";"Small molecule";"3.0";"73.14";"4";"4";"0.62";"12.03";"1";"1";"0";"2";"Y";"0.50";"None";"10.58";"0.52";"-2.39";"0";"MOL";"0";"5";"1";"1";"0";"73.0891";"-0.09";"BASE";"C4H11N";"CCNCC";"HPNMFZURTQLUMO-UHFFFAOYSA-N"
"CHEMBL2107381";"URIDINE TRIACETATE";"PN-401|PN401|RG-2133|RG2133|URIDINE TRIACETATE|VISTOGARD|VISTONURIDINE|XURIDEN";"Small molecule";"4.0";"370.31";"3";"11";"-1.14";"142.99";"10";"1";"0";"5";"N";"0.50";"9.70";"None";"-1.09";"-1.09";"1";"MOL";"0";"26";"11";"1";"1";"370.1012";"1.17";"NEUTRAL";"C15H18N2O9";"CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O";"AUFUWRKPQLGTGF-FMKGYKFTSA-N"
"CHEMBL2105394";"PROMESTRIENE";"COLPOTROPHINE|PROMESTRIENE";"Small molecule";"3.0";"328.50";"2";"4";"5.35";"18.46";"2";"0";"1";"4";"N";"0.74";"None";"None";"5.41";"5.41";"1";"MOL";"0";"24";"2";"0";"1";"328.2402";"1.31";"NEUTRAL";"C22H32O2";"CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC)CC[C@@H]12";"IUWKNLFTJBHTSD-AANPDWTMSA-N"
"CHEMBL393220";"ATORVASTATIN CALCIUM";"ATORVASTATIN CALCIUM|ATORVASTATIN CALCIUM (ANHYDROUS)|ATORVASTATIN CALCIUM ANHYDROUS|ATORVASTATIN CALCIUM HYDRATE|ATORVASTATIN CALCIUM SALT ANHYDROUS|ATORVASTATIN CALCIUM SALT TRIHYDRATE|ATORVASTATIN CALCIUM TRIHYDRATE|CI-981|Lipitor|NSC-758617";"Small molecule";"4.0";"1155.36";"25";"89";"6.31";"111.79";"5";"4";"2";"12";"N";"0.16";"4.31";"None";"5.39";"2.43";"4";"MOL";"0";"41";"7";"4";"2";"558.2530";"-0.41";"ACID";"C66H68CaF2N4O10";"CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Ca+2]";"FQCKMBLVYCEXJB-MNSAWQCASA-L"
"CHEMBL702";"PIPERACILLIN";"PIPERACILLIN|PIPERACILLIN HYDRATE|PIPERACILLIN MONOHYDRATE|Piperacillin";"Small molecule";"4.0";"517.56";"292";"4284";"-0.24";"156.43";"7";"3";"1";"6";"N";"0.34";"3.49";"None";"-0.26";"-3.64";"1";"MOL";"0";"36";"12";"3";"2";"517.1631";"0.03";"ACID";"C23H27N5O7S";"CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O";"IVBHGBMCVLDMKU-GXNBUGAJSA-N"
"CHEMBL2107067";"TESTOSTERONE UNDECANOATE";"AVEED|Andriol|JATENZO|KYZATREX|MK-3033|NEBIDO|ORG 538|ORG-538|RESTANDOL|RESTANDOL TESTOCAP|TESTOSTERONE 17.BETA.-UNDECYLATE|TESTOSTERONE UNDECANOATE|TESTOSTERONE UNDECYLATE|TESTOSTERONE, UNDECANOATE (ESTER)|TLANDO|TSX-011|UNDESTOR";"Small molecule";"4.0";"456.71";"2";"4";"7.96";"43.37";"3";"0";"1";"10";"N";"0.25";"None";"None";"8.06";"8.06";"0";"MOL";"0";"33";"3";"0";"1";"456.3603";"1.73";"NEUTRAL";"C30H48O3";"CCCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C";"UDSFVOAUHKGBEK-CNQKSJKFSA-N"
"CHEMBL1409";"FLUVOXAMINE MALEATE";"DU-23000|DU23000|FAVERIN|FAVERIN 100|FAVERIN 50|FEVARIN|FLOXYFRAL|FLUVOXAMINE HYDROGENMALEATE|FLUVOXAMINE MALEATE|LUVOX CR|Luvox|NSC-759602";"Small molecule";"4.0";"434.41";"46";"120";"3.20";"56.84";"4";"1";"0";"9";"N";"0.43";"None";"8.86";"2.80";"1.33";"1";"MOL";"0";"22";"4";"2";"0";"318.1555";"-0.69";"BASE";"C19H25F3N2O6";"COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1.O=C(O)/C=C\C(=O)O";"LFMYNZPAVPMEGP-PIDGMYBPSA-N"
"CHEMBL1200411";"ROPINIROLE HYDROCHLORIDE";"ADARTREL|AIMPART XL|IPINNIA XL|RALNEA XL|RAPONER XL|REPINEX XL|REQUIP XL|ROPILYNZ XL|ROPINIROLE (AS HYDROCHLORIDE)|ROPINIROLE HCL|ROPINIROLE HYDROCHLORIDE|Requip|SK&F 101468-A|SK&F-101468-A|SPIROCO XL";"Small molecule";"4.0";"296.84";"38";"83";"2.85";"32.34";"2";"1";"0";"7";"N";"0.82";"12.27";"10.17";"3.06";"0.36";"1";"MOL";"0";"19";"3";"1";"0";"260.1889";"-0.47";"BASE";"C16H25ClN2O";"CCCN(CCC)CCc1cccc2c1CC(=O)N2.Cl";"XDXHAEQXIBQUEZ-UHFFFAOYSA-N"
"CHEMBL204656";"ELVITEGRAVIR";"ELVITEGRAVIR|GS-9137|JTK-303|VITEKTA";"Small molecule";"4.0";"447.89";"17";"313";"4.28";"88.76";"5";"2";"0";"7";"N";"0.56";"5.97";"None";"4.67";"3.22";"3";"MOL";"0";"31";"6";"2";"0";"447.1249";"-0.44";"ACID";"C23H23ClFNO5";"COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C";"JUZYLCPPVHEVSV-LJQANCHMSA-N"
"CHEMBL1083385";"CLOPIDOGREL BISULFATE";"CLOPIDOGREL (AS BISULFATE)|CLOPIDOGREL (AS HYDROGEN SULFATE)|CLOPIDOGREL BISULFATE|CLOPIDOGREL BISULPHATE|CLOPIDOGREL BMS|CLOPIDOGREL HYDROGEN SULFATE|CLOPIDOGREL HYDROGEN SULPHATE|CLOPIDOGREL RATIOPHARM|CLOPIDOGREL SULFATE|CLOPIDOGREL TEVA|CLOPIDOGREL ZENTIVA|CLOPIDOGREL-BGR|CLOPIDOGREL-BMS|ISOCOVER|PIDOGREL|Plavix|SR 25990C|SR-25990C";"Small molecule";"4.0";"419.91";"14";"28";"3.67";"29.54";"4";"0";"0";"3";"N";"0.81";"None";"4.77";"4.03";"4.03";"2";"MOL";"0";"21";"3";"0";"0";"321.0590";"-1.58";"NEUTRAL";"C16H18ClNO6S2";"COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1.O=S(=O)(O)O";"FDEODCTUSIWGLK-RSAXXLAASA-N"
"CHEMBL1314751";"PROCHLORPERAZINE MALEATE";"BUCCASTEM|BUCCASTEM M|Compazine|PROCHLORPERAZINE DIMALEATE|PROCHLORPERAZINE MALEATE|PROCOMP|PROZIERE|VERTIGON";"Small molecule";"4.0";"606.10";"30";"60";"4.58";"9.72";"4";"0";"0";"4";"N";"0.78";"None";"7.99";"4.38";"3.69";"2";"MOL";"0";"25";"3";"0";"0";"373.1379";"-1.53";"NEUTRAL";"C28H32ClN3O8S";"CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O";"DSKIOWHQLUWFLG-SPIKMXEPSA-N"
"CHEMBL1980825";"ANTINEOPLASTON A10";"ANTINEOPLASTON A 10|ANTINEOPLASTON A10|ATENGENAL";"Small molecule";"3.0";"246.27";"55";"55";"0.15";"75.27";"3";"2";"0";"3";"N";"0.75";"11.56";"None";"0.13";"0.13";"1";"MOL";"0";"18";"5";"2";"0";"246.1004";"-0.49";"NEUTRAL";"C13H14N2O3";"O=C1CC[C@H](NC(=O)Cc2ccccc2)C(=O)N1";"OQGRFQCUGLKSAV-JTQLQIEISA-N"
"CHEMBL2062774";"VAPENDAVIR";"BTA-798|BTA798|VAPENDAVIR|Vapendavir";"Small molecule";"2.0";"382.46";"23";"66";"4.01";"73.51";"7";"0";"0";"7";"N";"0.61";"None";"4.41";"3.27";"3.27";"3";"MOL";"0";"28";"7";"0";"0";"382.2005";"-1.57";"NEUTRAL";"C21H26N4O3";"CCOc1noc2cc(OCCC3CCN(c4ccc(C)nn4)CC3)ccc12";"DKSVBVKHUICELN-UHFFFAOYSA-N"
"CHEMBL1200736";"MAGNESIUM CARBONATE";"ANDREWS|ANHYDROUS MAGNESIUM CARBONATE|C.I. 77713|E-504(I)|E504|INS NO.504(I)|INS-504(I)|LIGHT MAGNESIUM CARBONATE|MAG CARB|MAG CARB AROM|MAG CARB CO|MAGNESIA CARBONICA|MAGNESITE|MAGNESITE (MG(CO3))|MAGNESIUM (AS CARBONATE)|MAGNESIUM CARBONATE|MAGNESIUM CARBONATE (1:1) HYDRATE|MAGNESIUM CARBONATE ANHYDROUS|MAGNESIUM CARBONATE GOLD STAR|MAGNESIUM CARBONATE LIGHT|MAGNESIUM CARBONATE, HEAVY|MAGNESIUM CARBONATE, LIGHT|NSC-83511";"Small molecule";"4.0";"84.31";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"83.9698";"None";"None";"CMgO3";"O=C([O-])[O-].[Mg+2]";"ZLNQQNXFFQJAID-UHFFFAOYSA-L"
"CHEMBL203321";"BRINCIDOFOVIR";"BRINCIDOFOVIR|CMX 001|CMX-001|CMX001|HDP-CIDOFOVIR|HEXADECYLOXYPROPYL CIDOFOVIR|HEXADECYLOXYPROPYL-CIDOFOVIR|TEMBEXA";"Small molecule";"4.0";"561.70";"18";"103";"5.25";"146.13";"9";"3";"2";"26";"N";"0.10";"1.40";"None";"4.53";"2.22";"1";"MOL";"0";"38";"10";"4";"2";"561.3543";"0.22";"ACID";"C27H52N3O7P";"CCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](CO)Cn1ccc(N)nc1=O";"WXJFKKQWPMNTIM-VWLOTQADSA-N"
"CHEMBL1165";"MOEXIPRIL";"MOEXIPRIL|Moexipril|RS-10085|Uniretic|Univasc";"Small molecule";"4.0";"498.58";"8";"51";"2.58";"114.40";"7";"2";"0";"11";"N";"0.45";"3.46";"5.20";"1.50";"-0.08";"2";"MOL";"0";"36";"9";"2";"0";"498.2366";"-0.15";"ACID";"C27H34N2O7";"CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O";"UWWDHYUMIORJTA-HSQYWUDLSA-N"
"CHEMBL3833335";"CHLORAL BETAINE";"5107|CHLORAL BETAINE|CLORAL BETAINE";"Small molecule";"4.0";"282.55";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"280.9988";"None";"None";"C7H14Cl3NO4";"C[N+](C)(C)CC(=O)[O-].OC(O)C(Cl)(Cl)Cl";"ONAOIDNSINNZOA-UHFFFAOYSA-N"
"CHEMBL1655";"TOREMIFENE";"ACAPODENE|CHLORTAMOXIFEN|FARESTONE|GTX-006|J33.157K|TOREMIFENE|TOREMIPHENE|Toremifene";"Small molecule";"4.0";"405.97";"28";"119";"6.22";"12.47";"2";"0";"1";"9";"N";"0.31";"None";"8.76";"6.27";"4.89";"3";"MOL";"0";"29";"2";"0";"1";"405.1859";"-0.44";"BASE";"C26H28ClNO";"CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1";"XFCLJVABOIYOMF-QPLCGJKRSA-N"
"CHEMBL3545062";"VELPATASVIR";"GS-5816|VELPATASVIR";"Small molecule";"4.0";"883.02";"9";"72";"7.73";"193.10";"10";"4";"2";"11";"N";"0.10";"11.43";"5.67";"5.57";"5.57";"6";"MOL";"0";"65";"16";"4";"3";"882.4065";"-0.27";"NEUTRAL";"C49H54N8O8";"COC[C@H]1C[C@@H](c2nc(-c3ccc4c(c3)COc3cc5c(ccc6nc([C@@H]7CC[C@H](C)N7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c65)cc3-4)c[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1";"FHCUMDQMBHQXKK-CDIODLITSA-N"
"CHEMBL1213492";"GIVINOSTAT";"GIVINOSTAT|Givinostat";"Small molecule";"3.0";"421.50";"24";"78";"4.55";"90.90";"5";"3";"0";"8";"N";"0.37";"9.04";"9.71";"3.21";"1.94";"3";"MOL";"0";"31";"7";"3";"0";"421.2002";"-1.10";"BASE";"C24H27N3O4";"CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(C(=O)NO)cc3)ccc2c1";"YALNUENQHAQXEA-UHFFFAOYSA-N"
"CHEMBL4297522";"PEMIGATINIB";"FGFR INHIBITOR INCB054828|INCB-054828|INCB054828|PEMAZYRE|PEMIGATINIB";"Small molecule";"4.0";"487.51";"73";"134";"3.66";"83.16";"6";"1";"0";"6";"N";"0.57";"13.88";"5.90";"1.82";"1.80";"3";"MOL";"0";"35";"9";"1";"0";"487.2031";"-0.90";"NEUTRAL";"C24H27F2N5O4";"CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21";"HCDMJFOHIXMBOV-UHFFFAOYSA-N"
"CHEMBL1200341";"INDECAINIDE HYDROCHLORIDE";"Decabid|INDECAINIDE HCL|INDECAINIDE HYDROCHLORIDE|LY 135837|LY-135837|LY-135857|RICAINIDE";"Small molecule";"4.0";"344.89";"";"";"3.22";"55.12";"2";"2";"0";"6";"N";"0.81";"None";"10.40";"3.26";"0.46";"2";"MOL";"0";"23";"3";"3";"0";"308.1889";"-0.05";"BASE";"C20H25ClN2O";"CC(C)NCCCC1(C(N)=O)c2ccccc2-c2ccccc21.Cl";"NXNSCUZKMVYAJQ-UHFFFAOYSA-N"
"CHEMBL1761322";"MK-0736";"MK-0736|MK0736";"Small molecule";"2.0";"469.57";"8";"16";"5.31";"64.85";"5";"0";"1";"7";"N";"0.55";"None";"2.24";"4.27";"4.27";"2";"MOL";"0";"32";"5";"0";"1";"469.2011";"-0.75";"NEUTRAL";"C23H30F3N3O2S";"CCS(=O)(=O)CCCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2";"ORQZQBUNAMJFCY-UHFFFAOYSA-N"
"CHEMBL2107779";"SEMAPIMOD";"AXD-455|CNI-1493|CPSI-2364 FREE BASE|SEMAPIMOD|SEMAPIMOD HYDROCHLORIDE|SEMAPIMOD TETRAHYDROCHLORIDE|Semapimod";"Small molecule";"2.0";"744.91";"2";"4";"2.21";"355.24";"10";"14";"2";"19";"N";"0.04";"13.48";"7.88";"0.49";"-0.47";"2";"MOL";"0";"54";"20";"18";"3";"744.4521";"-0.47";"NEUTRAL";"C34H52N18O2";"C/C(=N\NC(=N)N)c1cc(NC(=O)CCCCCCCCC(=O)Nc2cc(/C(C)=N/NC(=N)N)cc(/C(C)=N/NC(=N)N)c2)cc(/C(C)=N/NC(=N)N)c1";"PWDYHMBTPGXCSN-VCBMUGGBSA-N"
"CHEMBL2110730";"POMAGLUMETAD METHIONIL";"LY-2140023|LY-2140023 MONOHYDRATE|LY2140023|POMAGLUMETAD METHIONIL|Pomaglumetad methionil";"Small molecule";"3.0";"366.42";"1";"2";"-1.87";"163.86";"7";"4";"0";"7";"N";"0.40";"2.77";"8.02";"-4.93";"-8.15";"0";"MOL";"0";"23";"9";"5";"0";"366.0555";"-0.02";"ACID";"C12H18N2O7S2";"CSCC[C@H](N)C(=O)N[C@@]1(C(=O)O)CS(=O)(=O)[C@H]2[C@H](C(=O)O)[C@H]21";"VOYCNOJFAJAILW-CAMHOICYSA-N"
"CHEMBL3578202";"GOZETOTIDE";"GOZETOTIDE";"Small molecule";"3.0";"947.00";"2";"3";"1.55";"370.07";"13";"12";"3";"35";"N";"0.04";"0.85";"10.08";"1.21";"-18.14";"2";"MOL";"0";"67";"23";"12";"3";"946.4171";"-0.15";"ZWITTERION";"C44H62N6O17";"O=C(O)CCc1ccc(O)c(CN(CCN(CC(=O)O)Cc2cc(CCC(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)ccc2O)CC(=O)O)c1";"QJUIUFGOTBRHKP-LQJZCPKCSA-N"
"CHEMBL484785";"CRISABOROLE";"AN-2728|AN2728|CRISABOROLE|EUCRISA";"Small molecule";"4.0";"251.05";"30";"71";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"251.0754";"None";"None";"C14H10BNO3";"N#Cc1ccc(Oc2ccc3c(c2)COB3O)cc1";"USZAGAREISWJDP-UHFFFAOYSA-N"
"CHEMBL2105373";"PREGNENOLONE SUCCINATE";"ARTHENOLONE|ENELONE|Formula 405|NSC-1616|NSC-18158|NSC-759188|PREGNENOLONE|PREGNENOLONE SUCCINATE";"Small molecule";"3.0";"416.56";"3";"7";"4.93";"80.67";"4";"1";"0";"5";"N";"0.51";"4.07";"None";"3.85";"0.73";"0";"MOL";"0";"30";"5";"1";"0";"416.2563";"2.03";"ACID";"C25H36O5";"CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C";"OZZAYJQNMKMUSD-DMISRAGPSA-N"
"CHEMBL481611";"ODANACATIB";"MK-0822|MK0822|ODANACATIB";"Small molecule";"3.0";"525.57";"29";"105";"4.63";"99.06";"5";"2";"1";"9";"N";"0.47";"11.12";"3.25";"3.33";"3.33";"2";"MOL";"0";"36";"6";"2";"1";"525.1709";"-0.91";"NEUTRAL";"C25H27F4N3O3S";"CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1";"FWIVDMJALNEADT-SFTDATJTSA-N"
"CHEMBL300058";"BREQUINAR SODIUM";"BREQUINAR SODIUM|BREQUINAR SODIUM SALT|DUP 785|DUP-785|NSC-368390";"Small molecule";"2.0";"397.36";"77";"111";"5.85";"50.19";"2";"1";"1";"3";"N";"0.49";"3.38";"0.75";"6.27";"2.86";"4";"MOL";"0";"28";"3";"1";"1";"375.1071";"-0.90";"ACID";"C23H14F2NNaO2";"Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)[O-].[Na+]";"PZOHOALJQOFNTB-UHFFFAOYSA-M"
"CHEMBL4594454";"RIPASUDIL HYDROCHLORIDE DIHYDRATE";"GLANATEC|K-115|K-115-R|RIPASUDIL HYDROCHLORIDE DIHYDRATE|RIPASUDIL HYDROCHLORIDE HYDRATE";"Small molecule";"2.0";"395.88";"5";"17";"1.75";"62.30";"4";"1";"0";"2";"N";"0.91";"None";"8.20";"0.88";"0.02";"2";"MOL";"0";"22";"5";"1";"0";"323.1104";"-1.09";"NEUTRAL";"C15H23ClFN3O4S";"C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12.Cl.O.O";"CMDJNMACGABCKQ-XVSRHIFFSA-N"
"CHEMBL4650303";"NV-5138";"NV-5138";"Small molecule";"2.0";"181.18";"";"";"1.08";"63.32";"2";"2";"0";"4";"N";"0.68";"2.35";"9.50";"-1.41";"-1.41";"0";"MOL";"0";"12";"3";"3";"0";"181.0914";"0.27";"ZWITTERION";"C7H13F2NO2";"CC(C)(C[C@H](N)C(=O)O)C(F)F";"HRFIMCJTDKEPPV-BYPYZUCNSA-N"
"CHEMBL1235551";"PRAZIQUANTEL, (R)-";"(-)-PRAZIQUANTEL|(R)-(-)-PRAZIQUANTEL|(R)-PRAZIQUANTEL|ARPRAZIQUANTEL|L-PRAZIQUANTEL|L-PZQ|MSC-2499550A|MSC2499550A|PRAZIQUANTEL, (-)-|PRAZIQUANTEL, (R)-";"Small molecule";"3.0";"312.41";"13";"19";"2.53";"40.62";"2";"0";"0";"1";"N";"0.80";"None";"None";"2.30";"2.30";"1";"MOL";"0";"23";"4";"0";"0";"312.1838";"-0.81";"NEUTRAL";"C19H24N2O2";"O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3[C@@H]2C1";"FSVJFNAIGNNGKK-KRWDZBQOSA-N"
"CHEMBL3318007";"PIMODIVIR";"JNJ - 63623872 - ZCD|JNJ-63623872|JNJ-63623872-ZCD|JNJ-872|JNJ63623872|JNJ872|PIMODIVIR|VX -787|VX-787|VX-787 ANHYDROUS BASE";"Small molecule";"3.0";"399.40";"31";"73";"3.60";"103.79";"5";"3";"0";"4";"N";"0.62";"4.20";"2.57";"3.27";"0.38";"3";"MOL";"0";"29";"7";"3";"0";"399.1507";"-0.57";"ACID";"C20H19F2N5O2";"O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F";"JGPXDNKSIXAZEQ-SBBZOCNPSA-N"
"CHEMBL4802137";"CX-157";"CX-157|CX157|KP157|TRIRIMA|TYRIMA";"Small molecule";"2.0";"348.27";"";"";"3.71";"52.60";"4";"0";"0";"2";"N";"0.52";"None";"None";"3.40";"3.40";"2";"MOL";"0";"23";"4";"0";"0";"348.0079";"-1.22";"NEUTRAL";"C14H8F4O4S";"O=S1(=O)c2ccc(F)cc2Oc2cc(OCC(F)(F)F)ccc21";"PDIMOTRDGUQMNY-UHFFFAOYSA-N"
"CHEMBL25263";"MIRIDESAP";"CPHPC|GSK-2315698|GSK2315698|MIRIDESAP|RO-638695|Ro 63-8695";"Small molecule";"2.0";"340.38";"3";"18";"0.70";"115.22";"4";"2";"0";"7";"N";"0.66";"3.50";"None";"-0.04";"-6.56";"0";"MOL";"0";"24";"8";"2";"0";"340.1634";"-0.27";"ACID";"C16H24N2O6";"O=C(O)[C@H]1CCCN1C(=O)CCCCC(=O)N1CCC[C@@H]1C(=O)O";"HZLAWYIBLZNRFZ-VXGBXAGGSA-N"
"CHEMBL1213250";"CEFTOLOZANE SULFATE";"CEFTOLOZANE SULFATE|CXA-101 (FOR SULFATE)|FR-264205|FR264205";"Small molecule";"4.0";"764.78";"";"";"-3.90";"302.21";"16";"7";"3";"12";"N";"0.05";"2.69";"9.14";"-8.07";"-7.80";"2";"MOL";"0";"45";"20";"10";"3";"666.1751";"-0.32";"ZWITTERION";"C23H32N12O12S3";"Cn1c(N)c(NC(=O)NCCN)c[n+]1CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3nsc(N)n3)[C@H]2SC1.O=S(=O)(O)O";"UJDQGRLTPBVSFN-TVNHLQOTSA-N"
"CHEMBL3661754";"DENIFANSTAT";"ASC-40|DENIFANSTAT|TVB 2640|TVB-2640";"Small molecule";"2.0";"439.56";"1";"2";"5.25";"85.67";"4";"1";"1";"4";"N";"0.60";"10.55";"3.02";"4.21";"4.21";"3";"MOL";"0";"33";"6";"1";"1";"439.2372";"-0.97";"NEUTRAL";"C27H29N5O";"Cc1nnc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C2CCC2)[nH]1";"BBGOSBDSLYHMRA-UHFFFAOYSA-N"
"CHEMBL523299";"UMECLIDINIUM BROMIDE";"ANORO ELLIPTA|GSK-573719A|GSK573719A|INCRUSE ELLIPTA|UMECLIDINIUM BROM|UMECLIDINIUM BROMIDE";"Small molecule";"4.0";"508.50";"7";"18";"5.14";"29.46";"2";"1";"1";"8";"N";"0.40";"13.04";"None";"0.68";"0.68";"3";"MOL";"0";"32";"3";"1";"1";"428.2584";"-0.04";"NEUTRAL";"C29H34BrNO2";"OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2.[Br-]";"PEJHHXHHNGORMP-UHFFFAOYSA-M"
"CHEMBL4594351";"TAK-071";"TAK-071";"Small molecule";"2.0";"421.47";"";"";"3.02";"67.59";"5";"1";"0";"4";"N";"0.70";"13.18";"1.62";"3.13";"3.13";"3";"MOL";"0";"31";"6";"1";"0";"421.1802";"-0.58";"NEUTRAL";"C24H24FN3O3";"Cc1c(Cc2ccc(-n3cccn3)cc2)cc2c(c1F)CN([C@H]1COCC[C@@H]1O)C2=O";"WFSARWQASFQZMG-VXKWHMMOSA-N"
"CHEMBL3989695";"REGADENOSON";"CVT-3146|LEXISCAN|RAPISCAN|REGADENOSON|REGADENOSON HYDRATE";"Small molecule";"4.0";"408.38";"";"";"-2.43";"186.46";"12";"5";"1";"4";"N";"0.32";"12.35";"1.53";"-2.25";"-2.25";"3";"MOL";"0";"28";"13";"6";"2";"390.1400";"-0.15";"NEUTRAL";"C15H20N8O6";"CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1.O";"CDQVVPUXSPZONN-WPPLYIOHSA-N"
"CHEMBL468154";"SCYLLITOL";"AZD-103|COCOSITOL|Cyclohexane-1,2,3,4,5,6-Hexaol|ELND-005|ELND005|INOSITOL, SCYLLO-|QUERCINITOL|SCYLLO-CYCLOHEXANEHEXOL|SCYLLO-INOSITOL|Scyllitol";"Small molecule";"2.0";"180.16";"4";"7";"-3.83";"121.38";"6";"6";"1";"0";"N";"0.23";"12.29";"None";"-3.78";"-3.78";"0";"MOL";"0";"12";"6";"6";"1";"180.0634";"0.68";"NEUTRAL";"C6H12O6";"O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O";"CDAISMWEOUEBRE-CDRYSYESSA-N"
"CHEMBL2107312";"ARBACLOFEN PLACARBIL";"ARBACLOFEN PLACARBIL|XP-19986|XP19986";"Small molecule";"3.0";"399.87";"";"";"3.81";"101.93";"5";"2";"0";"9";"N";"0.48";"3.96";"None";"4.37";"1.19";"1";"MOL";"0";"27";"7";"2";"0";"399.1449";"-0.06";"ACID";"C19H26ClNO6";"CC(C)C(=O)O[C@@H](OC(=O)NC[C@H](CC(=O)O)c1ccc(Cl)cc1)C(C)C";"JXTAALBWJQJLGN-KSSFIOAISA-N"
"CHEMBL4594269";"BLARCAMESINE HYDROCHLORIDE";"AE-37 hydrochloride|ANA001-HCl|ANAVEX|ANAVEX 2-73 HYDROCHLORIDE|ANAVEX-2-73 HYDROCHLORIDE|ANAVEX2-73|ANAVEX2-73 HYDROCHLORIDE|BLARCAMESINE HYDROCHLORIDE";"Small molecule";"3.0";"317.86";"";"";"3.53";"12.47";"2";"0";"0";"4";"N";"0.85";"None";"9.54";"3.50";"1.37";"2";"MOL";"0";"21";"2";"0";"0";"281.1780";"0.16";"BASE";"C19H24ClNO";"CN(C)CC1CCOC1(c1ccccc1)c1ccccc1.Cl";"FEQOLYDPQKHFTD-UHFFFAOYSA-N"
"CHEMBL4297674";"BRANEBRUTINIB";"BMS-986195|BRANEBRUTINIB";"Small molecule";"2.0";"370.43";"19";"132";"2.13";"91.22";"3";"3";"0";"3";"N";"0.72";"None";"0.25";"2.62";"2.62";"2";"MOL";"0";"27";"6";"4";"0";"370.1805";"-0.85";"NEUTRAL";"C20H23FN4O2";"CC#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1";"VJPPLCNBDLZIFG-ZDUSSCGKSA-N"
"CHEMBL634";"ALFENTANIL";"AFENTANYL|ALFENTANIL|ALFENTANYL|Alfentanil|IDS-NA-014|R-39209|R-39209-";"Small molecule";"4.0";"416.53";"39";"171";"1.38";"85.49";"8";"0";"0";"9";"N";"0.61";"None";"7.50";"2.81";"2.45";"2";"MOL";"0";"30";"9";"0";"0";"416.2536";"-0.92";"NEUTRAL";"C21H32N6O3";"CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1";"IDBPHNDTYPBSNI-UHFFFAOYSA-N"
"CHEMBL1092067";"FLUDEOXYGLUCOSE F 18";"(18F)-FDG|(18F)-FLUORODEOXYGLUCOSE|(18F)FDG|(18F)FLUORO-2-DEOXYGLUCOSE|(18F)FLUORODEOXYGLUCOSE|18-F FDG|18-FDG|18F|18F-FDG|18F-FLUORODEOXYGLUCOSE|18FDG|2-DEOXY-2-(18F)FLUORO-D-GLUCOSE|2-DEOXY-2-FLUORO-D-GLUCOSE, F-18|FDG F-18|FDG-PET|FLUDEOXYGLUCOSE ((SUP 18)F)|FLUDEOXYGLUCOSE (18F)|FLUDEOXYGLUCOSE F 18|FLUDEOXYGLUCOSE F(SUP 18)|FLUDEOXYGLUCOSE F-18|FLUDEOXYGLUCOSE F18|FLUDEOXYGLUCOSE, F-18|FLUGLUCOSCAN|FLUORINE (18F) FLUDEOXYGLUCOSE|FLUORINE F 18 FLUORODEOXYGLUCOSE|FLUORODEOXYGLUCOSE F 18|FLUORODEOXYGLUCOSE F18|S8FDG";"Small molecule";"4.0";"181.15";"11";"56";"-2.24";"90.15";"5";"4";"0";"1";"N";"0.37";"11.02";"None";"-2.04";"-2.04";"0";"MOL";"0";"12";"5";"4";"0";"182.0591";"1.83";"NEUTRAL";"C6H11FO5";"OC[C@H]1O[C@H](O)[C@H]([18F])[C@@H](O)[C@@H]1O";"ZCXUVYAZINUVJD-AHXZWLDOSA-N"
"CHEMBL4297147";"HALOPERIDOL LACTATE";"HALDOL|HALOPERIDOL INTENSOL|HALOPERIDOL LACTATE";"Small molecule";"4.0";"465.95";"";"";"4.43";"40.54";"3";"1";"0";"6";"N";"0.76";"13.96";"8.05";"3.66";"2.93";"2";"MOL";"0";"26";"3";"1";"0";"375.1401";"-0.94";"NEUTRAL";"C24H29ClFNO5";"CC(O)C(=O)O.O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1";"BVUSNQJCSYDJJG-UHFFFAOYSA-N"
"CHEMBL4300856";"FLUBROBENGUANE";"LMI-1195";"Small molecule";"2.0";"304.16";"";"";"2.17";"71.13";"2";"3";"0";"6";"N";"0.43";"None";"11.68";"1.64";"-0.77";"1";"MOL";"0";"17";"4";"4";"0";"303.0383";"-0.76";"BASE";"C11H15BrFN3O";"N=C(N)NCc1ccc(OCCCF)c(Br)c1";"ZYULQCDNUYJBRI-UHFFFAOYSA-N"
"CHEMBL4297638";"PETESICATIB";"PETESICATIB|RG-7625|RG7625|RO-5459072|RO5459072";"Small molecule";"2.0";"603.55";"";"";"3.36";"125.16";"7";"1";"1";"6";"N";"0.51";"9.77";"1.82";"2.30";"2.30";"2";"MOL";"0";"41";"9";"1";"1";"603.1375";"-1.22";"NEUTRAL";"C25H23F6N5O4S";"Cn1cc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)N(C(=O)C4(C(F)(F)F)CC4)C3)c(C(F)(F)F)c2)cn1";"KXAAIORSMACJSI-AEFFLSMTSA-N"
"CHEMBL1852164";"LX-2931";"LX 2931|LX-2931|LX-3305|LX2931|LX3305";"Small molecule";"2.0";"245.24";"1";"1";"-1.64";"142.19";"7";"6";"1";"5";"N";"0.21";"9.73";"4.65";"-2.94";"-2.94";"1";"MOL";"0";"17";"8";"6";"1";"245.1012";"0.55";"NEUTRAL";"C9H15N3O5";"C/C(=N\O)c1ncc([C@@H](O)[C@H](O)[C@H](O)CO)[nH]1";"AMXVYJYMZLDINS-RSWLNLDNSA-N"
"CHEMBL2105638";"DELAFLOXACIN MEGLUMINE";"ABT-492|BAXDELA|DELAFLOXACIN MEGLUMINE|RX-3341|RX-3341 MEGLUMINE|WQ-3034|WQ-3034 AND ABT-492|WQ-3034 MEGLUMINE";"Small molecule";"4.0";"635.98";"";"";"1.92";"121.68";"7";"3";"0";"3";"N";"0.57";"5.43";"None";"2.56";"0.59";"3";"MOL";"0";"30";"8";"4";"0";"440.0499";"-0.44";"ACID";"C25H29ClF3N5O9";"CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F";"AHJGUEMIZPMAMR-WZTVWXICSA-N"
"CHEMBL4297626";"NIDUFEXOR";"LMB763|NIDUFEXOR";"Small molecule";"2.0";"487.94";"15";"90";"5.17";"84.66";"5";"1";"1";"6";"N";"0.41";"4.07";"None";"4.96";"1.84";"4";"MOL";"0";"35";"7";"1";"1";"487.1299";"-0.97";"ACID";"C27H22ClN3O4";"Cn1nc(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)c2c1-c1cc(Cl)ccc1OC2";"JYTIXGYXBIBOMN-UHFFFAOYSA-N"
"CHEMBL2105224";"PHOLCODINE";"BIOCALYPTOL|CODYLIN|DEA NO. 9314|DIA-TUSS|ETHNINE|EVAPHOL|EVAPHOL STRONG|Ethnine Simplex|FOLCODINE|GALENPHOL|GLYCODINE|GPPE LINCT|HIBERNYL|HOMOCODEINE|MEMINE|MORPHOLINYLETHYLMORPHINE|NEOCODINE|PAVACOL-D|PHOLCODINE|PHOLCODINE MONOHYDRATE|PHOLCOMED FTE|PHOLTEX|SANCOS CO|TIXYLIX DAYTIME|TIXYLIX DRY COUGH|TIXYLIX NIGHT COUGH|TIXYLIX NIGHT-TIME|TUSSOKON|WEIFACODINE";"Small molecule";"4.0";"398.50";"";"";"1.20";"54.40";"6";"1";"0";"4";"N";"0.77";"13.78";"9.19";"1.14";"-0.68";"1";"MOL";"0";"29";"6";"1";"0";"398.2206";"1.05";"BASE";"C23H30N2O4";"CN1CC[C@]23c4c5ccc(OCCN6CCOCC6)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5";"GPFAJKDEDBRFOS-FKQDBXSBSA-N"
"CHEMBL2110773";"CIMETROPIUM";"CIMETROPIUM CATION|CIMETROPIUM ION";"Small molecule";"3.0";"358.46";"2";"5";"1.84";"59.06";"4";"1";"0";"6";"N";"0.48";"None";"None";"-2.49";"-2.49";"1";"MOL";"0";"26";"5";"1";"0";"358.2013";"0.98";"NEUTRAL";"C21H28NO4+";"C[N+]1(CC2CC2)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12";"QVVOZYKELHAIPX-WVHCHWADSA-N"
"CHEMBL4297524";"RADOTINIB";"IY5511|RADOTINIB";"Small molecule";"3.0";"530.51";"1";"1";"5.75";"110.51";"8";"2";"2";"6";"N";"0.29";"12.23";"5.91";"4.53";"4.52";"5";"MOL";"0";"39";"9";"2";"2";"530.1790";"-1.90";"NEUTRAL";"C27H21F3N8O";"Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cnccn5)n4)c3)cc(C(F)(F)F)c2)cn1";"DUPWHXBITIZIKZ-UHFFFAOYSA-N"
"CHEMBL1445";"FLUOXYMESTERONE";"ANDROID-F|Androxy|FLUOXIMESTERONE|FLUOXYMESTERONE|FLUOXYMESTERONE CIII|Fluoxymesterone|Halotestin|NSC-10704|NSC-12165|Ora-testryl";"Small molecule";"4.0";"336.45";"17";"60";"3.33";"57.53";"3";"2";"0";"0";"N";"0.71";"13.60";"None";"2.38";"2.38";"0";"MOL";"0";"24";"3";"2";"0";"336.2101";"2.13";"NEUTRAL";"C20H29FO3";"C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C";"YLRFCQOZQXIBAB-RBZZARIASA-N"
"CHEMBL1198857";"VILANTEROL";"GW-642444|GW-642444X|GW642444|GW642444X|VILANTEROL";"Small molecule";"4.0";"486.44";"1";"1";"4.61";"91.18";"6";"4";"0";"16";"N";"0.26";"10.12";"9.40";"3.60";"1.93";"2";"MOL";"0";"32";"6";"4";"0";"485.1736";"-0.17";"BASE";"C24H33Cl2NO5";"OCc1cc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O";"DAFYYTQWSAWIGS-DEOSSOPVSA-N"
"CHEMBL1741134";"PICOSULFURIC ACID";"PICOSULFATE";"Small molecule";"4.0";"437.45";"1";"1";"2.63";"140.09";"7";"2";"0";"7";"N";"0.53";"-2.49";"4.08";"-1.52";"-1.91";"3";"MOL";"0";"29";"9";"2";"0";"437.0239";"-0.21";"ACID";"C18H15NO8S2";"O=S(=O)(O)Oc1ccc(C(c2ccc(OS(=O)(=O)O)cc2)c2ccccn2)cc1";"UJIDKYTZIQTXPM-UHFFFAOYSA-N"
"CHEMBL1722209";"TOLTERODINE TARTRATE";"DETROL LA|Detrol|PNU-200583E|TOLTERODINE L-TARTRATE|TOLTERODINE TARTRATE";"Small molecule";"4.0";"475.58";"20";"27";"5.34";"23.47";"2";"1";"1";"7";"N";"0.74";"10.28";"11.01";"5.12";"2.76";"2";"MOL";"0";"24";"2";"1";"1";"325.2406";"-0.36";"BASE";"C26H37NO7";"Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1.O=C(O)C(O)C(O)C(=O)O";"TWHNMSJGYKMTRB-VEIFNGETSA-N"
"CHEMBL1963683";"TAFLUPROST";"AFP-168|MK-2452|SAFLUTAN|TAFLUPROST|ZIOPTAN";"Small molecule";"4.0";"452.54";"1";"1";"4.68";"75.99";"5";"2";"0";"12";"N";"0.27";"None";"None";"4.29";"4.29";"1";"MOL";"0";"32";"5";"2";"0";"452.2374";"0.58";"NEUTRAL";"C25H34F2O5";"CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(F)(F)COc2ccccc2)[C@H](O)C[C@@H]1O";"WSNODXPBBALQOF-VEJSHDCNSA-N"
"CHEMBL222813";"ZANAMIVIR";"GG-167|GG167|GR 121167X|GR-121167|GR-121167X|Relenza|ZANAMIVIR";"Small molecule";"4.0";"332.31";"46";"935";"-3.58";"198.22";"7";"8";"1";"6";"N";"0.18";"3.49";"11.64";"-5.77";"-5.77";"0";"MOL";"0";"23";"11";"9";"2";"332.1332";"1.20";"ZWITTERION";"C12H20N4O7";"CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N";"ARAIBEBZBOPLMB-UFGQHTETSA-N"
"CHEMBL232201";"BENZIODARONE";"AMPLIVIX|BENZIODARONE|L 2329|L-2329|NSC-82133";"Small molecule";"4.0";"518.09";"23";"1568";"5.14";"50.44";"3";"1";"2";"3";"N";"0.39";"5.61";"None";"5.87";"4.25";"3";"MOL";"0";"22";"3";"1";"2";"517.8876";"0.15";"ACID";"C17H12I2O3";"CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1";"CZCHIEJNWPNBDE-UHFFFAOYSA-N"
"CHEMBL450940";"PRINABEREL";"ERB-041|PF-00913086|PRINABEREL|Prinaberel";"Small molecule";"2.0";"271.25";"12";"25";"3.69";"66.49";"4";"2";"0";"2";"N";"0.75";"7.53";"1.00";"3.62";"3.36";"3";"MOL";"0";"20";"4";"2";"0";"271.0645";"-0.19";"NEUTRAL";"C15H10FNO3";"C=Cc1cc(O)cc2nc(-c3ccc(O)c(F)c3)oc12";"MQIMZDXIAHJKQP-UHFFFAOYSA-N"
"CHEMBL1520188";"CLODRONATE DISODIUM";"177501|Bonefos|CLODRONATE DISODIUM|CLODRONATE DISODIUM ANHYDROUS|CLODRONATE DISODIUM TETRAHYDRATE|CLODRONIC ACID DISODIUM SALT|CLODRONIC ACID DISODIUM SALT ANHYDROUS|DISODIUM CLODRONATE|SODIUM CLODRONATE HYDRATE|ZK 00091106|ZK-00091106";"Small molecule";"3.0";"288.86";"16";"27";"0.43";"115.06";"2";"4";"0";"2";"N";"0.41";"0.62";"None";"-0.07";"-5.04";"0";"MOL";"0";"11";"6";"4";"0";"243.8860";"0.15";"ACID";"CH2Cl2Na2O6P2";"O=P([O-])(O)C(Cl)(Cl)P(=O)([O-])O.[Na+].[Na+]";"HJKBJIYDJLVSAO-UHFFFAOYSA-L"
"CHEMBL222280";"BROXURIDINE";"BROXURIDINE|NSC-38297";"Small molecule";"2.0";"307.10";"112";"207";"-1.06";"104.55";"6";"3";"0";"2";"N";"0.65";"8.44";"None";"-0.69";"-0.73";"1";"MOL";"0";"17";"7";"3";"0";"305.9851";"0.87";"NEUTRAL";"C9H11BrN2O5";"O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br";"WOVKYSAHUYNSMH-RRKCRQDMSA-N"
"CHEMBL3989553";"NAFAMOSTAT MESYLATE";"FUT-175|NAFAMOSTAT DIMETHANESULFONATE|NAFAMOSTAT MESILATE|NAFAMOSTAT MESYLATE|RONASTAT";"Small molecule";"3.0";"539.59";"4";"9";"2.65";"138.07";"4";"5";"0";"4";"N";"0.21";"None";"11.32";"2.52";"-0.28";"3";"MOL";"0";"26";"7";"7";"1";"347.1382";"-0.39";"BASE";"C21H25N5O8S2";"CS(=O)(=O)O.CS(=O)(=O)O.N=C(N)Nc1ccc(C(=O)Oc2ccc3cc(C(=N)N)ccc3c2)cc1";"SRXKIZXIRHMPFW-UHFFFAOYSA-N"
"CHEMBL1200933";"HEXAFLUORENIUM BROMIDE";"HEXAFLUORENIUM BROMIDE|HEXAFLURONE BROMIDE|HEXAFLURONIUM BROMIDE|Mylaxen|NSC-19477";"Small molecule";"4.0";"662.55";"3";"6";"8.24";"0.00";"0";"0";"2";"9";"N";"0.16";"None";"None";"-0.28";"-0.28";"4";"MOL";"0";"38";"2";"0";"2";"502.3337";"0.06";"NEUTRAL";"C36H42Br2N2";"C[N+](C)(CCCCCC[N+](C)(C)C1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21.[Br-].[Br-]";"WDEFPRUEZRUYNW-UHFFFAOYSA-L"
"CHEMBL1908373";"ONAPRISTONE";"ONAPRISTONE|Onapristone|ZK-299|ZK-98299|ZK299|ZK98299";"Small molecule";"4.0";"449.64";"6";"67";"5.16";"60.77";"4";"2";"1";"5";"N";"0.65";"None";"4.89";"3.96";"3.95";"1";"MOL";"0";"33";"4";"2";"1";"449.2930";"1.34";"NEUTRAL";"C29H39NO3";"CN(C)c1ccc([C@H]2C[C@]3(C)[C@@H](CC[C@]3(O)CCCO)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1";"IEXUMDBQLIVNHZ-YOUGDJEHSA-N"
"CHEMBL279229";"URAPIDIL";"EBRANTIL|NSC-310405|URAPIDIL";"Small molecule";"3.0";"387.48";"32";"70";"0.72";"71.74";"8";"1";"0";"7";"N";"0.71";"None";"7.81";"1.18";"0.63";"2";"MOL";"0";"28";"8";"1";"0";"387.2270";"-1.38";"NEUTRAL";"C20H29N5O3";"COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1";"ICMGLRUYEQNHPF-UHFFFAOYSA-N"
"CHEMBL2218896";"NABILONE";"CPD 109514|CPD-109514|Cesamet|NABILONE";"Small molecule";"4.0";"372.55";"5";"41";"6.26";"46.53";"3";"1";"1";"6";"N";"0.60";"9.33";"None";"6.36";"6.35";"1";"MOL";"0";"27";"3";"1";"1";"372.2664";"1.72";"NEUTRAL";"C24H36O3";"CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(=O)CC21";"GECBBEABIDMGGL-UHFFFAOYSA-N"
"CHEMBL457";"GEMFIBROZIL";"CI-719|EMFIB|GEMFIBROZIL|Lopid|NSC-757024";"Small molecule";"4.0";"250.34";"193";"3314";"3.57";"46.53";"2";"1";"0";"6";"N";"0.78";"4.42";"None";"4.39";"1.51";"1";"MOL";"0";"18";"3";"1";"0";"250.1569";"-0.36";"ACID";"C15H22O3";"Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1";"HEMJJKBWTPKOJG-UHFFFAOYSA-N"
"CHEMBL1648";"ISRADIPINE";"DYNACIRC CR|Dynacirc|ISRADIPINE|ISRODIPINE|NSC-759892|PN 200-110|PN-200-110|PRESCAL";"Small molecule";"4.0";"371.39";"46";"152";"2.58";"103.55";"8";"1";"0";"4";"N";"0.82";"None";"None";"2.00";"2.00";"2";"MOL";"0";"27";"8";"1";"0";"371.1481";"-0.87";"NEUTRAL";"C19H21N3O5";"COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12";"HMJIYCCIJYRONP-UHFFFAOYSA-N"
"CHEMBL359965";"ALLICIN";"ALLICIN|Diallyl Thiosulfinate";"Small molecule";"2.0";"162.28";"31";"79";"1.76";"23.06";"2";"0";"0";"5";"N";"0.35";"7.94";"None";"0.69";"0.58";"0";"MOL";"0";"9";"1";"0";"0";"162.0173";"-0.03";"NEUTRAL";"C6H10OS2";"C=CCS[S+]([O-])CC=C";"JDLKFOPOAOFWQN-UHFFFAOYSA-N"
"CHEMBL151445";"DROPROPIZINE";"CATABEX|DIPROPIZINE|DITUSTAT|DOPROPIZIN|DROPROPIZINE|KATRIL|LARYLIN|NSC-757820|RIBEX|TUSSILEX|U.C.B.-1967|UCB 1967|UCB-1967";"Small molecule";"3.0";"236.32";"8";"18";"0.16";"46.94";"4";"2";"0";"4";"N";"0.78";"14.00";"7.65";"0.61";"0.17";"1";"MOL";"0";"17";"4";"2";"0";"236.1525";"-1.09";"NEUTRAL";"C13H20N2O2";"OCC(O)CN1CCN(c2ccccc2)CC1";"PTVWPYVOOKLBCG-UHFFFAOYSA-N"
"CHEMBL6246";"ELLAGIC ACID";"BENZOARIC ACID|ELLAGIC ACID|NSC-407286|NSC-656272";"Small molecule";"2.0";"302.19";"262";"566";"1.31";"141.34";"8";"4";"0";"0";"N";"0.22";"5.54";"None";"2.32";"-0.53";"4";"MOL";"0";"22";"8";"4";"0";"302.0063";"1.07";"ACID";"C14H6O8";"O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23";"AFSDNFLWKVMVRB-UHFFFAOYSA-N"
"CHEMBL4297657";"INDACATEROL ACETATE";"INDACATEROL ACETATE";"Small molecule";"3.0";"452.55";"";"";"3.15";"85.35";"4";"4";"0";"6";"N";"0.52";"8.51";"9.71";"3.26";"2.32";"3";"MOL";"0";"29";"5";"4";"0";"392.2100";"0.35";"BASE";"C26H32N2O5";"CC(=O)O.CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2";"HZHXFIDENGBQFQ-FTBISJDPSA-N"
"CHEMBL1201319";"METARAMINOL";"METARAMINOL";"Small molecule";"4.0";"167.21";"13";"55";"0.77";"66.48";"3";"3";"0";"2";"N";"0.61";"9.03";"9.68";"-0.05";"-1.30";"1";"MOL";"0";"12";"3";"4";"0";"167.0946";"0.99";"BASE";"C9H13NO2";"C[C@H](N)[C@H](O)c1cccc(O)c1";"WXFIGDLSSYIKKV-RCOVLWMOSA-N"
"CHEMBL1096562";"METHYL AMINOLEVULINATE";"METHYL 5-AMINOLEVULINATE|METHYL AMINOLAEVULINATE|METHYL AMINOLEVULINATE|METHYL-5-AMINOLEVULINATE|METHYLAMINOLEVULINATE|METVIX|Methyl aminolevulinate";"Small molecule";"4.0";"145.16";"14";"51";"-0.53";"69.39";"4";"1";"0";"4";"N";"0.54";"None";"7.83";"-0.85";"-1.42";"0";"MOL";"0";"10";"4";"2";"0";"145.0739";"0.38";"NEUTRAL";"C6H11NO3";"COC(=O)CCC(=O)CN";"YUUAYBAIHCDHHD-UHFFFAOYSA-N"
"CHEMBL2012520";"LY377604";"LY-377604|LY377604";"Small molecule";"2.0";"524.62";"2";"9";"4.96";"122.49";"6";"4";"1";"11";"N";"0.19";"13.37";"9.50";"4.38";"2.30";"5";"MOL";"0";"39";"8";"5";"1";"524.2424";"-0.65";"BASE";"C31H32N4O4";"CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12";"RBSGUQYXRDKPAE-QFIPXVFZSA-N"
"CHEMBL1765508";"SPERGUALIN";"ANTIBIOTIC BMG 162AF2|ANTIBIOTIC BMG-162AF2|LS-74246|SPERGUALIN";"Small molecule";"2.0";"619.99";"5";"7";"7.57";"62.30";"3";"1";"2";"5";"N";"0.23";"None";"2.84";"6.75";"6.75";"4";"MOL";"0";"43";"5";"1";"2";"619.1461";"-1.15";"NEUTRAL";"C31H24ClF6N3O2";"O=C(N[C@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccc(Cl)cc2)C1)c1ccnc2ccccc12";"NXLUTEDAEFXMQR-BJKOFHAPSA-N"
"CHEMBL591118";"CARMEGLIPTIN";"CARMEGLIPTIN|R-1579|R1579|RO-4876904|RO4876904";"Small molecule";"2.0";"377.46";"11";"28";"1.52";"68.03";"5";"1";"0";"4";"N";"0.86";"None";"8.92";"0.24";"-1.28";"1";"MOL";"0";"27";"6";"2";"0";"377.2115";"0.57";"BASE";"C20H28FN3O3";"COc1cc2c(cc1OC)[C@@H]1C[C@H](N)[C@@H](N3C[C@@H](CF)CC3=O)CN1CC2";"GUYMHFIHHOEFOA-ZCPGHIKRSA-N"
"CHEMBL207433";"SB-705498";"GSK705498|SB-705498";"Small molecule";"2.0";"429.24";"15";"45";"4.26";"57.26";"3";"2";"0";"3";"N";"0.77";"12.38";"5.26";"3.98";"3.98";"2";"MOL";"0";"26";"5";"2";"0";"428.0460";"-2.56";"NEUTRAL";"C17H16BrF3N4O";"O=C(Nc1ccccc1Br)N[C@@H]1CCN(c2ccc(C(F)(F)F)cn2)C1";"JYILLRHXRVTRSH-GFCCVEGCSA-N"
"CHEMBL2106179";"FASORACETAM";"AEVI-001|AEVI001|FASORACETAM|LAM-105|LAM-105 ANHYDROUS|LAM105 ANHYDROUS|NFC-1 ANHYDROUS|NFC1 ANHYDROUS|NS-105|NS105";"Small molecule";"2.0";"196.25";"1";"6";"0.28";"49.41";"2";"1";"0";"1";"Y";"0.65";"11.65";"None";"-0.40";"-0.40";"0";"MOL";"0";"14";"4";"1";"0";"196.1212";"-0.59";"NEUTRAL";"C10H16N2O2";"O=C1CC[C@H](C(=O)N2CCCCC2)N1";"GOWRRBABHQUJMX-MRVPVSSYSA-N"
"CHEMBL2152047";"L-THREONIC ACID";"L-THREONATE|L-Threonic Acid|THREONATE|THREONIC ACID, L-";"Small molecule";"2.0";"136.10";"1";"2";"-2.21";"97.99";"4";"4";"0";"3";"N";"0.35";"3.40";"None";"-2.15";"-5.55";"0";"MOL";"0";"9";"5";"4";"0";"136.0372";"1.66";"ACID";"C4H8O5";"O=C(O)[C@H](O)[C@@H](O)CO";"JPIJQSOTBSSVTP-STHAYSLISA-N"
"CHEMBL712";"ANISINDIONE";"ANISINDIONE|Anisindione|Miradon|NSC-759629";"Small molecule";"4.0";"252.27";"139";"658";"2.86";"43.37";"3";"0";"0";"2";"Y";"0.77";"4.55";"None";"2.72";"0.04";"2";"MOL";"0";"19";"3";"0";"0";"252.0786";"-0.08";"ACID";"C16H12O3";"COc1ccc(C2C(=O)c3ccccc3C2=O)cc1";"XRCFXMGQEVUZFC-UHFFFAOYSA-N"
"CHEMBL3989843";"TRANYLCYPROMINE";"NSC-80664|TRANYLCYPROMINE";"Small molecule";"4.0";"266.39";"35";"192";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"266.1783";"None";"None";"C18H22N2";"N[C@@H]1C[C@H]1c1ccccc1.N[C@H]1C[C@@H]1c1ccccc1";"IGLYMJRIWWIQQE-QUOODJBBSA-N"
"CHEMBL1201104";"METHENAMINE HIPPURATE";"HEXAMINE HIPPURATE|Hiprex|METHENAMINE HIPPURATE|Urex";"Small molecule";"4.0";"319.37";"1";"2";"-1.02";"12.96";"4";"0";"0";"0";"N";"0.43";"None";"5.88";"0.39";"0.38";"0";"MOL";"0";"10";"4";"0";"0";"140.1062";"-0.08";"NEUTRAL";"C15H21N5O3";"C1N2CN3CN1CN(C2)C3.O=C(O)CNC(=O)c1ccccc1";"ROAIXOJGRFKICW-UHFFFAOYSA-N"
"CHEMBL36633";"OXIRACETAM";"CGP 21690E|CGP-21690E|GNF-PF-1005|OXIRACETAM";"Small molecule";"2.0";"158.16";"17";"39";"-1.94";"83.63";"3";"2";"0";"2";"N";"0.49";"None";"None";"-2.60";"-2.60";"0";"MOL";"0";"11";"5";"3";"0";"158.0691";"-0.16";"NEUTRAL";"C6H10N2O3";"NC(=O)CN1CC(O)CC1=O";"IHLAQQPQKRMGSS-UHFFFAOYSA-N"
"CHEMBL3989545";"POTASH, SULFURATED";"POTASH, SULFURATED|SULFURATED POTASH|ZN SULFIDE";"Small molecule";"4.0";"300.59";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"223.8440";"None";"None";"K4O3S3";"O=S([O-])([O-])=S.[K+].[K+].[K]S[K]";"PFSBHPPVZHPSCB-UHFFFAOYSA-L"
"CHEMBL537669";"YOHIMBINE HYDROCHLORIDE";"NSC-19509|PROWESS PLAIN|YOCON|YOHIMBINE HCL|YOHIMBINE HYDROCHLORIDE";"Small molecule";"4.0";"390.91";"21";"43";"2.65";"65.56";"4";"2";"0";"1";"N";"0.77";"None";"7.22";"2.10";"1.88";"2";"MOL";"0";"26";"5";"2";"0";"354.1943";"1.17";"NEUTRAL";"C21H27ClN2O3";"COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O.Cl";"PIPZGJSEDRMUAW-VJDCAHTMSA-N"
"CHEMBL19236";"MOXONIDINE";"BDF-5896|BDF5896|BE-5895|BE5895|Cynt|FISIOTENS|LY-326869|LY326869|MOXONIDINE|NORMATENS|Norcynt|Nucynt|PHYSIOTENS";"Small molecule";"4.0";"241.68";"126";"825";"0.82";"71.43";"6";"2";"0";"2";"N";"0.75";"None";"7.26";"1.54";"1.30";"1";"MOL";"0";"16";"6";"2";"0";"241.0730";"-0.89";"NEUTRAL";"C9H12ClN5O";"COc1nc(C)nc(Cl)c1NC1=NCCN1";"WPNJAUFVNXKLIM-UHFFFAOYSA-N"
"CHEMBL333325";"FOSRAVUCONAZOLE";"BMS-379224|E-1224 FREE ACID|E1224 FREE ACID|FOSRAVUCONAZOLE|RAVUCONAZOLE METHYL PHOSPHATE|RAVUCONAZOLE METHYLPHOSPHATE|RAVUCONAZOLE PHOSPHOESTER";"Small molecule";"2.0";"547.48";"1";"1";"4.33";"143.38";"9";"2";"1";"10";"N";"0.22";"1.26";"2.37";"2.88";"0.78";"4";"MOL";"0";"37";"10";"2";"1";"547.0891";"-1.23";"ACID";"C23H20F2N5O5PS";"C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@@](Cn1cncn1)(OCOP(=O)(O)O)c1ccc(F)cc1F";"SYTNEMZCCLUTNX-NPMXOYFQSA-N"
"CHEMBL79261";"DU 125530";"DU 125530|DU-125530|DU125530";"Small molecule";"2.0";"492.00";"2";"7";"2.86";"79.39";"7";"0";"0";"6";"N";"0.57";"None";"7.23";"3.12";"2.90";"2";"MOL";"0";"33";"8";"0";"0";"491.1282";"-1.38";"NEUTRAL";"C23H26ClN3O5S";"O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2cc(Cl)cc3c2OCCO3)CC1";"LYXKFNHUJJDTIA-UHFFFAOYSA-N"
"CHEMBL2107085";"TOCLADESINE";"8-CL-CAMP|ADENAZOLE|ICN-1256|NSC-284751|NSC-614491|TOCLADESINE";"Small molecule";"2.0";"363.65";"73";"75";"-0.16";"154.84";"10";"3";"0";"1";"N";"0.46";"1.83";"3.71";"-1.60";"-2.78";"2";"MOL";"0";"23";"11";"4";"1";"363.0135";"0.80";"ACID";"C10H11ClN5O6P";"Nc1ncnc2c1nc(Cl)n2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O";"CLLFEJLEDNXZNR-UUOKFMHZSA-N"
"CHEMBL766";"CILASTATIN";"CILASTATIN|Cilastatin|Primaxin";"Small molecule";"4.0";"358.46";"17";"31";"1.43";"129.72";"5";"4";"0";"11";"N";"0.32";"2.53";"9.14";"-1.27";"-4.19";"0";"MOL";"0";"24";"7";"5";"0";"358.1562";"0.74";"ZWITTERION";"C16H26N2O5S";"CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)O";"DHSUYTOATWAVLW-WFVMDLQDSA-N"
"CHEMBL500";"PINDOLOL";"(RS)-PINDOLOL|APO-PINDOL|BETADREN|BETAPINDOL|BLOCKLIN-L|CALVISKEN|CARVISKEN|DECRETEN|DL-LB-46|DL-PINDOLOL|DURAPINDOL|GLAUCO-VISKEN|LB-46|NSC-757276|PECTOBLOC|PINBETOL|PINDOLOL|PRINODOLOL|PYNASTIN|Visken";"Small molecule";"4.0";"248.33";"192";"624";"1.91";"57.28";"3";"3";"0";"6";"N";"0.73";"None";"9.67";"1.69";"-0.53";"2";"MOL";"0";"18";"4";"3";"0";"248.1525";"-0.38";"BASE";"C14H20N2O2";"CC(C)NCC(O)COc1cccc2[nH]ccc12";"JZQKKSLKJUAGIC-UHFFFAOYSA-N"
"CHEMBL989";"FLUOCINOLONE ACETONIDE";"CAPEX|DERMOTIC|Derma-Smoothe/FS|FLUCINOLONE ACETONIDE|FLUOCINOLIDE (ACETATE)|FLUOCINOLONE|FLUOCINOLONE ACETONIDE|FS Shampoo|Fluocet|Fluonid|Fluotrex|ILUVIEN|NSC-92339|OTO-SYNALAR|Retisert|SYNALAR FTE|SYNALAR-C|SYNALAR-HP|SYNALAR-N|SYNANDONE|Synalar|YUTIQ";"Small molecule";"4.0";"452.49";"206";"698";"2.37";"93.06";"6";"2";"0";"2";"N";"0.67";"13.38";"None";"1.60";"1.60";"0";"MOL";"0";"32";"6";"2";"0";"452.2010";"2.05";"NEUTRAL";"C24H30F2O6";"CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1";"FEBLZLNTKCEFIT-VSXGLTOVSA-N"
"CHEMBL4594287";"ENSIFENTRINE";"ENSIFENTRINE|LS-193,855|LS-193855|RPL-554|RPL554";"Small molecule";"3.0";"477.57";"1";"1";"2.72";"112.87";"7";"2";"0";"6";"N";"0.57";"None";"5.23";"3.27";"3.26";"3";"MOL";"0";"35";"9";"3";"0";"477.2376";"-0.58";"NEUTRAL";"C26H31N5O4";"COc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(CCNC(N)=O)c(=O)n1CC2";"CSOBIBXVIYAXFM-BYNJWEBRSA-N"
"CHEMBL4571518";"IBEZAPOLSTAT";"ACX-362E|IBEZAPOLSTAT";"Small molecule";"2.0";"423.30";"1";"7";"2.37";"88.07";"7";"2";"0";"6";"N";"0.63";"10.54";"6.14";"2.13";"2.10";"3";"MOL";"0";"28";"8";"2";"0";"422.1025";"-1.73";"NEUTRAL";"C18H20Cl2N6O2";"O=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2ncn(CCN3CCOCC3)c12";"DEGSGBKTODESHH-UHFFFAOYSA-N"
"CHEMBL2096635";"UREA C 14";"14C-UREA|CARBON 14 UREA|CARBON-14 UREA|PYTEST|PYTEST KIT|UREA ((SUP 14)C)|UREA (14C)|UREA 14 C|UREA C 14|UREA C-14|UREA, C-14|UREA-14C";"Small molecule";"4.0";"62.05";"";"";"-0.98";"69.11";"1";"2";"0";"0";"N";"0.37";"None";"None";"-1.36";"-1.36";"0";"MOL";"0";"4";"3";"4";"0";"60.0324";"-0.22";"NEUTRAL";"CH4N2O";"N[14C](N)=O";"XSQUKJJJFZCRTK-NJFSPNSNSA-N"
"CHEMBL686";"MEFENAMIC ACID";"CI-473|CN-35355|CONTRAFLAM|DYSMAN-250|DYSMAN-500|GARDAN|INF-3355|J2.344B|M01AG01|MEFENAMATE|MEFENAMIC ACID|MEFENAMINIC ACID|MEFLAM 250|MEFLAM 500|MENDYS|MEPHENAMIC ACID|MEPHENAMINIC ACID|NSC-94437|OPUSTAN 250|OPUSTAN 500|PONSTAN|PONSTAN FTE|Ponstel";"Small molecule";"4.0";"241.29";"187";"2231";"3.75";"49.33";"2";"2";"0";"3";"N";"0.86";"3.89";"None";"5.40";"2.18";"2";"MOL";"0";"18";"3";"2";"0";"241.1103";"-0.81";"ACID";"C15H15NO2";"Cc1cccc(Nc2ccccc2C(=O)O)c1C";"HYYBABOKPJLUIN-UHFFFAOYSA-N"
"CHEMBL277100";"TEMAFLOXACIN";"Omniflox|TEMAFLOXACIN";"Small molecule";"4.0";"417.39";"134";"580";"2.90";"74.57";"5";"2";"0";"3";"N";"0.69";"5.41";"8.76";"1.06";"1.06";"3";"MOL";"0";"30";"6";"2";"0";"417.1300";"-0.78";"ZWITTERION";"C21H18F3N3O3";"CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1";"QKDHBVNJCZBTMR-UHFFFAOYSA-N"
"CHEMBL2017974";"BUPARLISIB";"BKM-120|BKM-120NX|BKM120-NX|BUPARLISIB|Buparlisib|NVP-BKM-120|NVP-BKM120";"Small molecule";"3.0";"410.40";"360";"602";"1.81";"89.63";"8";"1";"0";"3";"N";"0.82";"None";"5.94";"2.56";"2.55";"2";"MOL";"0";"29";"8";"2";"0";"410.1678";"-1.24";"NEUTRAL";"C18H21F3N6O2";"Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1";"CWHUFRVAEUJCEF-UHFFFAOYSA-N"
"CHEMBL198877";"AUS-131";"(S)-Equol|AUS-131";"Small molecule";"2.0";"242.27";"10";"26";"2.82";"49.69";"3";"2";"0";"1";"Y";"0.81";"9.63";"None";"3.19";"3.19";"2";"MOL";"0";"18";"3";"2";"0";"242.0943";"1.07";"NEUTRAL";"C15H14O3";"Oc1ccc([C@H]2COc3cc(O)ccc3C2)cc1";"ADFCQWZHKCXPAJ-GFCCVEGCSA-N"
"CHEMBL118841";"PYRAZOLOACRIDINE";"NSC-366140|NSC-627168|PD 115934|PD-115934|PYRAZOLOACRIDINE";"Small molecule";"2.0";"367.41";"75";"81";"3.63";"85.46";"7";"1";"0";"6";"N";"0.41";"3.39";"9.66";"-0.73";"-0.37";"3";"MOL";"0";"27";"8";"1";"0";"367.1644";"-1.26";"ZWITTERION";"C19H21N5O3";"COc1ccc2c(c1)-c1nn(CCCN(C)C)c3ccc([N+](=O)[O-])c(c13)N2";"HZCWPKGYTCJSEB-UHFFFAOYSA-N"
"CHEMBL1175";"DULOXETINE";"Cymbalta|DULOXETINE|Duloxetine|LY-248686|LY248686";"Small molecule";"4.0";"297.42";"49";"203";"4.63";"21.26";"3";"1";"0";"6";"N";"0.72";"None";"9.70";"4.20";"1.94";"3";"MOL";"0";"21";"2";"1";"0";"297.1187";"-0.54";"BASE";"C18H19NOS";"CNCC[C@H](Oc1cccc2ccccc12)c1cccs1";"ZEUITGRIYCTCEM-KRWDZBQOSA-N"
"CHEMBL191";"LOSARTAN";"ALLISARTAN|ANGIZAAR|DUP-89|E-3174|EXP-3174|EXP3174|HGP-1405|HGP1405|LOSARTAN|LOSARTAN CARBOXYLIC ACID|LOSARTIC|LOZAP|Losartan|NSC-758699";"Small molecule";"4.0";"422.92";"188";"1346";"4.27";"92.51";"6";"2";"0";"8";"N";"0.44";"4.26";"3.82";"4.06";"2.82";"4";"MOL";"0";"30";"7";"2";"0";"422.1622";"-1.16";"ACID";"C22H23ClN6O";"CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1";"PSIFNNKUMBGKDQ-UHFFFAOYSA-N"
"CHEMBL1200600";"FLUOROMETHOLONE";"FLUATON|FLUOR-OP|FLUOROMETHOLONE|FML FORTE|FML FTE|FML-NEO|NSC-33001|Oxylone";"Small molecule";"4.0";"376.47";"192";"382";"2.92";"74.60";"4";"2";"0";"1";"N";"0.74";"12.65";"None";"2.42";"2.42";"0";"MOL";"0";"27";"4";"2";"0";"376.2050";"2.12";"NEUTRAL";"C22H29FO4";"CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C";"FAOZLTXFLGPHNG-KNAQIMQKSA-N"
"CHEMBL1233877";"KRYPTON";"";"Small molecule";"4.0";"83.80";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"83.9115";"None";"None";"Kr";"[Kr]";"DNNSSWSSYDEUBZ-UHFFFAOYSA-N"
"CHEMBL4300465";"RADIUM";"";"Small molecule";"3.0";"226.00";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"223.0185";"None";"None";"Ra";"[Ra]";"HCWPIIXVSYCSAN-UHFFFAOYSA-N"
"CHEMBL1742428";"DONITRIPTAN";"DONITRIPTAN HYDROCHLORIDE|Donitriptan|F-11356";"Small molecule";"2.0";"403.49";"2";"4";"2.27";"98.38";"5";"2";"0";"6";"N";"0.66";"None";"9.76";"2.04";"-0.24";"3";"MOL";"0";"30";"7";"3";"0";"403.2008";"-1.31";"BASE";"C23H25N5O2";"N#Cc1ccc(N2CCN(C(=O)COc3ccc4[nH]cc(CCN)c4c3)CC2)cc1";"SOHCKWZVTCTQBG-UHFFFAOYSA-N"
"CHEMBL113313";"CAPROMORELIN";"CAPIMORELIN|CAPROMORELIN|CP-424,391|CP-424391|CP-424391-18|Capromorelin";"Small molecule";"2.0";"505.62";"8";"21";"1.71";"117.33";"6";"2";"1";"9";"N";"0.54";"12.19";"8.34";"2.00";"1.02";"2";"MOL";"0";"37";"9";"3";"1";"505.2689";"-0.38";"NEUTRAL";"C28H35N5O4";"CN1N=C2CCN(C(=O)[C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)C[C@@]2(Cc2ccccc2)C1=O";"KVLLHLWBPNCVNR-SKCUWOTOSA-N"
"CHEMBL2107679";"BENETHAMINE PENICILLIN";"BENETHAMINE PENICILLIN|PENICILLIN G BENETHAMINE|TRIPLOPEN";"Small molecule";"4.0";"545.71";"";"";"0.86";"86.71";"4";"2";"0";"4";"N";"0.80";"3.53";"None";"1.08";"-2.29";"1";"MOL";"0";"23";"6";"2";"0";"334.0987";"0.34";"ACID";"C31H35N3O4S";"CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.c1ccc(CCNCc2ccccc2)cc1";"JAQPGQYDZJZOIN-LQDWTQKMSA-N"
"CHEMBL1201275";"ISOSULFAN BLUE";"";"Small molecule";"4.0";"544.70";"";"";"4.10";"117.82";"6";"1";"1";"9";"N";"0.37";"-2.51";"5.33";"2.05";"0.79";"2";"MOL";"0";"37";"8";"1";"1";"544.1702";"-0.68";"ACID";"C27H32N2O6S2";"CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)O)cc1";"YFKDCGWIINMRQY-UHFFFAOYSA-N"
"CHEMBL346235";"DIAMTHAZOLE DIHYDROCHLORIDE";"ATELOR|DIAMTHAZOLE DIHYDROCHLORIDE|DIAMTHAZOLE HYDROCHLORIDE|DIMAZOLE DIHYDROCHLORIDE";"Small molecule";"4.0";"366.36";"1";"1";"3.08";"28.60";"5";"0";"0";"7";"N";"0.78";"None";"9.28";"3.48";"1.60";"2";"MOL";"0";"20";"4";"0";"0";"293.1562";"-2.35";"BASE";"C15H25Cl2N3OS";"CCN(CC)CCOc1ccc2nc(N(C)C)sc2c1.Cl.Cl";"FZNXAQMQVKBXDR-UHFFFAOYSA-N"
"CHEMBL1232";"ERTAPENEM SODIUM";"ERTAPENEM SODIUM|ERTAPENEM SODIUM SALT|Invanz|L-749345|MK-0826|MK-826";"Small molecule";"4.0";"497.51";"23";"72";"0.94";"156.27";"7";"5";"0";"7";"N";"0.36";"3.22";"9.03";"-3.23";"-6.07";"1";"MOL";"0";"33";"10";"5";"0";"475.1413";"0.16";"ZWITTERION";"C22H24N3NaO7S";"C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12.[Na+]";"ZXNAQFZBWUNWJM-HRXMHBOMSA-M"
"CHEMBL1618018";"HOMATROPINE";"HOMATROPINE|Homatropine";"Small molecule";"4.0";"275.35";"5";"14";"1.89";"49.77";"4";"1";"0";"3";"N";"0.86";"11.99";"9.38";"1.59";"-0.38";"1";"MOL";"0";"20";"4";"1";"0";"275.1521";"0.59";"BASE";"C16H21NO3";"CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)c1ccccc1)C2";"ZTVIKZXZYLEVOL-MCOXGKPRSA-N"
"CHEMBL3218576";"COPANLISIB";"BAY 80-6946|BAY-80-6946|BAY80-6946|COPANLISIB|Copanlisib";"Small molecule";"4.0";"480.53";"313";"336";"0.66";"139.79";"11";"2";"1";"7";"N";"0.55";"10.15";"6.88";"0.32";"0.20";"2";"MOL";"0";"35";"12";"3";"1";"480.2234";"-1.06";"NEUTRAL";"C23H28N8O4";"COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21";"PZBCKZWLPGJMAO-UHFFFAOYSA-N"
"CHEMBL1531134";"MELPERONE";"BUNIL|FG 5111|FG-5111|FLUBUPERONE|MELPERONE|METYLPERON";"Small molecule";"3.0";"263.36";"13";"41";"3.52";"20.31";"2";"0";"0";"5";"N";"0.76";"None";"8.90";"3.23";"1.72";"1";"MOL";"0";"19";"2";"0";"0";"263.1685";"-1.32";"BASE";"C16H22FNO";"CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1";"DKMFBWQBDIGMHM-UHFFFAOYSA-N"
"CHEMBL1200487";"ETHACRYNATE SODIUM";"ETACRYNATE SODIUM|ETHACRYNATE SODIUM|ETHACRYNIC ACID SODIUM SALT|Edecrin|SODIUM ETACRYNATE|SODIUM ETHACRYNATE";"Small molecule";"4.0";"325.12";"1";"2";"3.61";"63.60";"3";"1";"0";"6";"N";"0.64";"2.80";"None";"3.66";"0.16";"1";"MOL";"0";"19";"4";"1";"0";"302.0113";"0.11";"ACID";"C13H11Cl2NaO4";"C=C(CC)C(=O)c1ccc(OCC(=O)[O-])c(Cl)c1Cl.[Na+]";"CWCSCNSKBSCYCS-UHFFFAOYSA-M"
"CHEMBL4297457";"BMS-823778";"BMS-823778";"Small molecule";"2.0";"364.28";"1";"8";"3.69";"50.42";"4";"1";"0";"3";"N";"0.80";"None";"1.99";"2.93";"2.93";"3";"MOL";"0";"23";"4";"1";"0";"327.1138";"-0.61";"NEUTRAL";"C18H19Cl2N3O";"CC(C)(O)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12.Cl";"MQBBSMNIRWXALO-UHFFFAOYSA-N"
"CHEMBL2105631";"BUDIODARONE";"ATI-2042|BUDIODARONE|Budiodarone";"Small molecule";"2.0";"703.35";"";"";"6.48";"68.98";"6";"0";"2";"12";"N";"0.12";"None";"8.47";"7.02";"5.92";"3";"MOL";"0";"35";"6";"0";"2";"703.0292";"-0.41";"NEUTRAL";"C27H31I2NO5";"CC[C@H](C)OC(=O)Cc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1";"ZXOSVKYCXLTVGS-KRWDZBQOSA-N"
"CHEMBL1933350";"MK-3577";"MK-3577";"Small molecule";"2.0";"521.03";"6";"25";"7.19";"82.19";"2";"3";"2";"10";"N";"0.21";"3.98";"None";"7.25";"4.08";"4";"MOL";"0";"37";"5";"3";"2";"520.1929";"-0.54";"ACID";"C30H30ClFN2O3";"CCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)[C@H](c1ccc(Cl)cc1)c1c[nH]c2c(F)cc(C)cc12";"FYRJJCYFYLLOSC-LXFBAYGMSA-N"
"CHEMBL1208017";"CHOLATE";"CHOLATE";"Small molecule";"2.0";"422.61";"";"";"3.84";"97.99";"4";"4";"0";"4";"N";"0.55";"4.52";"None";"2.86";"0.07";"0";"MOL";"0";"30";"5";"4";"0";"422.3032";"2.54";"ACID";"C25H42O5";"C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@@H]1[C@@]3(C)CC[C@@H](O)C[C@H]3C[C@@H](O)[C@@]21C";"FNVLMBBATOHQQV-GVCNFLCJSA-N"
"CHEMBL567597";"ARTEMISININ";"(+)-Artemisinin|ARTEMISININ|ARTEMISININUM|Artemisin|GNF-PF-5341|HUANGHUAHAOSU|NSC-369397|QING HAU SAU";"Small molecule";"4.0";"282.34";"219";"2158";"2.39";"53.99";"5";"0";"0";"0";"N";"0.50";"None";"None";"3.11";"3.11";"0";"MOL";"0";"20";"5";"0";"0";"282.1467";"3.84";"NEUTRAL";"C15H22O5";"C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4";"BLUAFEHZUWYNDE-DKGJTOOQSA-N"
"CHEMBL1697756";"MARVELON";"MARVELON";"Small molecule";"3.0";"606.89";"1";"3";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"606.4073";"None";"None";"C42H54O3";"C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3C(=C)C[C@@]21CC.C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C";"MXBCYQUALCBQIJ-RYVPXURESA-N"
"CHEMBL349803";"PIRETANIDE";"ARELIX|Arlix|HOE 118|HOE-118|PIRETANIDE|S 73 4118|S-73-4118|S-734118";"Small molecule";"4.0";"362.41";"27";"60";"2.42";"109.93";"5";"2";"0";"5";"N";"0.85";"4.68";"None";"2.25";"-0.41";"2";"MOL";"0";"25";"7";"3";"0";"362.0936";"-0.94";"ACID";"C17H18N2O5S";"NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1";"UJEWTUDSLQGTOA-UHFFFAOYSA-N"
"CHEMBL444";"BARBITAL";"BARBITAL|BARBITONE|DIEMAL|DIETHYLBARBITURIC ACID|NSC-31352";"Small molecule";"4.0";"184.19";"12";"32";"0.16";"75.27";"3";"2";"0";"2";"N";"0.60";"7.48";"None";"0.72";"0.46";"0";"MOL";"0";"13";"5";"2";"0";"184.0848";"0.07";"NEUTRAL";"C8H12N2O3";"CCC1(CC)C(=O)NC(=O)NC1=O";"FTOAOBMCPZCFFF-UHFFFAOYSA-N"
"CHEMBL1505";"ALMOTRIPTAN";"ALMOTRIPTAN|Almotriptan|LAS 31416|LAS-31416|NSC-760092";"Small molecule";"4.0";"335.47";"10";"48";"2.20";"56.41";"3";"1";"0";"6";"N";"0.88";"None";"9.55";"1.52";"-0.61";"2";"MOL";"0";"23";"5";"1";"0";"335.1667";"-1.25";"BASE";"C17H25N3O2S";"CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12";"WKEMJKQOLOHJLZ-UHFFFAOYSA-N"
"CHEMBL1708";"PAROXETINE HYDROCHLORIDE";"NSC-758654|PAROXETINE HYDROCHLORIDE|PAROXETINE HYDROCHLORIDE ANHYDROUS|PAXIL CR|Paroxetine Hydrochloride|Paxil|SEROXAT";"Small molecule";"4.0";"365.83";"55";"103";"3.33";"39.72";"4";"1";"0";"4";"N";"0.93";"None";"9.77";"3.15";"0.83";"2";"MOL";"0";"24";"4";"1";"0";"329.1427";"-0.12";"BASE";"C19H21ClFNO3";"Cl.Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1";"GELRVIPPMNMYGS-RVXRQPKJSA-N"
"CHEMBL254328";"ABIRATERONE";"ABIRATERONE|CB 7598|CB-7598|NSC-741232|ZYTIGA";"Small molecule";"4.0";"349.52";"45";"169";"5.40";"33.12";"2";"1";"1";"1";"N";"0.69";"None";"4.81";"3.97";"3.96";"1";"MOL";"0";"26";"2";"1";"1";"349.2406";"1.82";"NEUTRAL";"C24H31NO";"C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12";"GZOSMCIZMLWJML-VJLLXTKPSA-N"
"CHEMBL428647";"PACLITAXEL";"(-)-PACLITAXEL|ABI-007|ABI-007 COMPONENT PACLITAXEL|Abraxane|BMS 181339-01|BMS-181339-01|CAPXOL|CYCLOPAX|DHP 107|DHP-107|EBETAXEL|EMPAC|ENDOTAG 1|GENAXOL|GENETAXYL|GENEXOL|GENEXOL-PM|INTAXEL|LEP-ETU|MBT 0206|MBT-0206|MITOTAX|NK 105|NK-105|NSC-125973|ONCOGEL|ONXAL|ONXOL|PACITAXEL|PACLIEX|PACLITAXEL|PACLITAXEL (TAXUS CANADENSIS)|PACLITAXOL|PAXENE|PLAXICEL|QW-8184|TAXALBIN|TAXOL|TAXOL 100|TAXOL A|TAXUS|TAXUS LIBERTE|TAXUS STENT|TOCOSOL PACLITAXEL|Taxol|YEWTAXAN";"Small molecule";"4.0";"853.92";"874";"7189";"3.74";"221.29";"14";"4";"2";"10";"N";"0.13";"11.90";"None";"3.54";"3.54";"3";"MOL";"0";"62";"15";"4";"2";"853.3310";"1.87";"NEUTRAL";"C47H51NO14";"CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O";"RCINICONZNJXQF-MZXODVADSA-N"
"CHEMBL1200758";"AMPICILLIN SODIUM";"AMPICILLIN (AS SODIUM)|AMPICILLIN SODIUM|AMPICILLIN SODIUM SALT|AMPICILLIN SODIUM, STERILE|AMPICILLINUM NATRICUM|Amp Equine|NSC-755864|OMNIPEN-N|Omnipen|PENBRITIN-S|POLYCILLIN-N|Penbritin|Polycillin|Principen|Principen-N|TOTACILLIN-N|Totacillin";"Small molecule";"4.0";"371.39";"35";"67";"0.32";"112.73";"5";"3";"0";"4";"N";"0.67";"3.24";"7.23";"-2.00";"-2.36";"1";"MOL";"0";"24";"7";"4";"0";"349.1096";"0.74";"ACID";"C16H18N3NaO4S";"CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+]";"KLOHDWPABZXLGI-YWUHCJSESA-M"
"CHEMBL3707373";"DEXISOMETHEPTENE MUCATE";"DEXISOMETHEPTENE MUCATE|TNX-201";"Small molecule";"2.0";"492.65";"";"";"2.34";"12.03";"1";"1";"0";"4";"N";"0.59";"None";"10.67";"2.32";"-0.63";"0";"MOL";"0";"10";"1";"1";"0";"141.1517";"1.66";"BASE";"C24H48N2O8";"CN[C@H](C)CCC=C(C)C.CN[C@H](C)CCC=C(C)C.O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O";"WSXKZIDINJKWPM-PPPDGRNVSA-N"
"CHEMBL1200949";"BETAZOLE HYDROCHLORIDE";"AMETAZOLE|BETAZOLE DIHYDROCHLORIDE|BETAZOLE HCL|BETAZOLE HYDROCHLORIDE|BETAZOLIUM CHLORIDE|Histalog|NSC-759872";"Small molecule";"4.0";"147.61";"8";"11";"-0.09";"54.70";"2";"2";"0";"2";"Y";"0.56";"None";"9.56";"-0.28";"-2.38";"1";"MOL";"0";"8";"3";"3";"0";"111.0796";"-1.42";"BASE";"C5H10ClN3";"Cl.NCCc1cc[nH]n1";"HLJRAERMLKNULP-UHFFFAOYSA-N"
"CHEMBL4297224";"BLARCAMESINE";"ANAVEX|Anavex 2-73|BLARCAMESINE";"Small molecule";"3.0";"281.40";"5";"5";"3.53";"12.47";"2";"0";"0";"4";"N";"0.85";"None";"9.54";"3.50";"1.37";"2";"MOL";"0";"21";"2";"0";"0";"281.1780";"0.16";"BASE";"C19H23NO";"CN(C)CC1CCOC1(c1ccccc1)c1ccccc1";"BOTHKNZTGGXFEQ-UHFFFAOYSA-N"
"CHEMBL1448187";"FLUPHENAZINE HYDROCHLORIDE";"FLUPHENAZINE DIHYDROCHLORIDE|FLUPHENAZINE HYDROCHLORIDE|MODITEN|NSC-179197|Permitil|Prolixin|SQUIBB 4918";"Small molecule";"4.0";"510.45";"37";"83";"4.31";"29.95";"5";"1";"0";"6";"N";"0.73";"None";"7.81";"3.97";"3.41";"2";"MOL";"0";"30";"4";"1";"0";"437.1749";"-1.28";"NEUTRAL";"C22H28Cl2F3N3OS";"Cl.Cl.OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1";"MBHNWCYEGXQEIT-UHFFFAOYSA-N"
"CHEMBL3137315";"DELEOBUVIR SODIUM";"BI 207127 NA|BI-207127 NA|BI-207127 SODIUM SALT|BI-207127NA|DELEOBUVIR SODIUM";"Small molecule";"2.0";"675.56";"";"";"6.85";"114.93";"7";"2";"2";"7";"N";"0.19";"3.67";"4.63";"5.64";"3.35";"5";"MOL";"0";"44";"9";"2";"2";"652.1798";"-0.42";"ACID";"C34H32BrN6NaO3";"Cn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Br)cn5)n(C)c4c3)CCC2)nc2ccc(/C=C/C(=O)[O-])cc21.[Na+]";"YJADTGFGJMFOLM-KJEVSKRMSA-M"
"CHEMBL576127";"FENSPIRIDE";"EURESPAL|FENSPIRIDE";"Small molecule";"4.0";"260.34";"15";"34";"1.80";"41.57";"3";"1";"0";"3";"Y";"0.90";"13.29";"8.97";"1.60";"0.03";"1";"MOL";"0";"19";"4";"1";"0";"260.1525";"-0.36";"BASE";"C15H20N2O2";"O=C1NCC2(CCN(CCc3ccccc3)CC2)O1";"FVNFBBAOMBJTST-UHFFFAOYSA-N"
"CHEMBL1615372";"LURASIDONE HYDROCHLORIDE";"LATUDA|LURASIDONE HCL|LURASIDONE HYDROCHLORIDE|SM-13496";"Small molecule";"4.0";"529.15";"2";"4";"4.26";"56.75";"6";"0";"0";"5";"N";"0.58";"None";"8.50";"4.56";"3.43";"2";"MOL";"0";"35";"6";"0";"0";"492.2559";"-0.78";"NEUTRAL";"C28H37ClN4O2S";"Cl.O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1";"NEKCRUIRPWNMLK-SCIYSFAVSA-N"
"CHEMBL4297276";"DIAZOXIDE CHOLINE";"DIAZOXIDE CHOLINE";"Small molecule";"2.0";"333.84";"";"";"1.68";"58.53";"3";"1";"0";"0";"Y";"0.74";"6.66";"0.92";"1.13";"0.53";"1";"MOL";"0";"14";"4";"1";"0";"229.9917";"-1.38";"NEUTRAL";"C13H20ClN3O3S";"CC1=Nc2ccc(Cl)cc2S(=O)(=O)[N-]1.C[N+](C)(C)CCO";"YLLWQNAEYILHLV-UHFFFAOYSA-N"
"CHEMBL212432";"552-02";"";"Small molecule";"2.0";"451.92";"5";"8";"0.09";"194.99";"8";"6";"1";"10";"N";"0.16";"13.62";"7.48";"0.81";"0.48";"2";"MOL";"0";"31";"11";"9";"2";"451.1735";"-0.24";"NEUTRAL";"C19H26ClN7O4";"N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccc(OCC(O)CO)cc1";"NTRKMGDUWYBLMS-UHFFFAOYSA-N"
"CHEMBL2110771";"AMBUTONIUM";"AMBUTONIUM CATION|AMBUTONIUM ION";"Small molecule";"4.0";"311.45";"1";"2";"2.94";"43.09";"1";"1";"0";"7";"N";"0.79";"None";"None";"-1.05";"-1.05";"2";"MOL";"0";"23";"3";"2";"0";"311.2118";"0.03";"NEUTRAL";"C20H27N2O+";"CC[N+](C)(C)CCC(C(N)=O)(c1ccccc1)c1ccccc1";"KFZMXOLSYABOSE-UHFFFAOYSA-O"
"CHEMBL1097235";"AZOSEMIDE";"AZOSEMID|AZOSEMIDE|DIART|LURET";"Small molecule";"3.0";"370.85";"8";"17";"1.84";"126.65";"7";"3";"0";"5";"N";"0.63";"4.20";"None";"1.57";"-0.03";"3";"MOL";"0";"23";"8";"4";"0";"370.0073";"-2.79";"ACID";"C12H11ClN6O2S2";"NS(=O)(=O)c1cc(-c2nnn[nH]2)c(NCc2cccs2)cc1Cl";"HMEDEBAJARCKCT-UHFFFAOYSA-N"
"CHEMBL280527";"ATEVIRDINE MESYLATE";"ATEVIRDINE|ATEVIRDINE MESILATE|ATEVIRDINE MESYLATE|ATEVIRDINE METHANESULFONATE|U-87201|U-87201E";"Small molecule";"2.0";"379.46";"9";"43";"2.97";"73.49";"5";"2";"0";"5";"N";"0.71";"None";"6.88";"2.08";"1.97";"3";"MOL";"0";"28";"7";"2";"0";"379.2008";"-1.50";"NEUTRAL";"C21H25N5O2";"CCNc1cccnc1N1CCN(C(=O)c2cc3cc(OC)ccc3[nH]2)CC1";"UCPOMLWZWRTIAA-UHFFFAOYSA-N"
"CHEMBL423";"BETAXOLOL";"ALO-140102 FREE BASE|BETAXOLOL|BETOPTIC|BETOPTIC SUSP|Betaxolol|Betoptic|Kerledex|Kerlone|SL-7521210 FREE BASE";"Small molecule";"4.0";"307.43";"24";"133";"2.39";"50.72";"4";"2";"0";"11";"N";"0.62";"None";"9.67";"2.54";"0.31";"1";"MOL";"0";"22";"4";"2";"0";"307.2147";"-0.56";"BASE";"C18H29NO3";"CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1";"NWIUTZDMDHAVTP-UHFFFAOYSA-N"
"CHEMBL1980297";"ILORASERTIB";"A-968660|A-968660.0|ABBOTT-968660|ABT-348|ABT-348, A-968660|ILORASERTIB|Ilorasertib";"Small molecule";"2.0";"488.55";"157";"223";"5.18";"118.09";"7";"4";"1";"6";"N";"0.26";"11.28";"4.96";"3.72";"3.72";"5";"MOL";"0";"35";"8";"5";"1";"488.1431";"-1.67";"NEUTRAL";"C25H21FN6O2S";"Nc1ncc(-c2cnn(CCO)c2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12";"WPHKIQPVPYJNAX-UHFFFAOYSA-N"
"CHEMBL2037002";"[18F]FLUOROMISONIDAZOLE";"[18F]-Fluoromisonidazole|[18F]FLUOROMISONIDAZOLE";"Small molecule";"2.0";"188.15";"2";"6";"0.12";"81.19";"5";"1";"0";"4";"N";"0.54";"13.64";"0.00";"0.27";"0.27";"1";"MOL";"0";"13";"6";"1";"0";"189.0550";"-0.76";"NEUTRAL";"C6H8FN3O3";"O=[N+]([O-])c1nccn1CC(O)C[18F]";"HIIJZYSUEJYLMX-JZRMKITLSA-N"
"CHEMBL3544973";"CEFTAROLINE FOSAMIL ACETATE";"CEFTAROINE|CEFTAROLINE FOSAMIL|CEFTAROLINE FOSAMIL ACETATE|CEFTAROLINE FOSAMIL MONOACETATE|PPI-0903 MONOACETATE MONOHYDRATE|TAK-599 MONOACETATE MONOHYDRATE|TEFLARO";"Small molecule";"4.0";"762.77";"3";"7";"-0.11";"223.24";"14";"4";"2";"11";"N";"0.07";"1.76";"0.35";"-3.71";"-6.83";"3";"MOL";"0";"43";"16";"4";"2";"684.0103";"-0.67";"ACID";"C24H27N8O11PS4";"CC(=O)O.CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nsc(NP(=O)(O)O)n1.O";"KRWPPVCZNGQQHZ-IINIBMQSSA-N"
"CHEMBL1200989";"ALCLOMETASONE DIPROPIONATE";"ALCLOMETASONE|ALCLOMETASONE 17,21-DIPROPIONATE|ALCLOMETASONE DIPROPIONATE|Aclovate|MODRASONE|NSC-758914|SCH 22219|SCH-22219";"Small molecule";"4.0";"521.05";"2";"21";"3.94";"106.97";"7";"1";"1";"6";"N";"0.42";"None";"None";"3.97";"3.97";"0";"MOL";"0";"36";"7";"1";"1";"520.2228";"1.82";"NEUTRAL";"C28H37ClO7";"CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl";"DJHCCTTVDRAMEH-DUUJBDRPSA-N"
"CHEMBL206031";"BRECANAVIR";"BRECANAVIR|GW-640385|GW-640385X|GW-64085X|GW640385|GW64085X";"Small molecule";"2.0";"703.84";"14";"77";"3.87";"154.98";"12";"2";"2";"14";"N";"0.25";"13.18";"2.60";"3.70";"3.70";"3";"MOL";"0";"48";"13";"2";"2";"703.2233";"-0.39";"NEUTRAL";"C33H41N3O10S2";"Cc1nc(COc2ccc(C[C@H](NC(=O)O[C@H]3CO[C@H]4OCC[C@H]43)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)cc2)cs1";"JORVRJNILJXMMG-OLNQLETPSA-N"
"CHEMBL1201352";"RAPACURONIUM";"RAPACURONIUM CATION|RAPACURONIUM ION|Rapacuronium";"Small molecule";"4.0";"597.91";"";"";"6.91";"55.84";"5";"0";"2";"7";"N";"0.18";"None";"9.65";"2.32";"0.10";"0";"MOL";"0";"43";"6";"0";"2";"597.4626";"1.48";"BASE";"C37H61N2O4+";"C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1";"HTIKWNNIPGXLGM-YLINKJIISA-N"
"CHEMBL3989402";"PERAMIVIR";"BCX-1812|PERAMIVIR|PERAMIVIR HYDRATE|PERAMIVIR TRIHYDRATE|RAPIACTA|RAPIVAB";"Small molecule";"4.0";"382.46";"9";"10";"-0.14";"148.53";"4";"6";"1";"7";"N";"0.28";"4.09";"12.46";"-2.12";"-2.12";"0";"MOL";"0";"23";"8";"7";"1";"328.2111";"0.70";"ZWITTERION";"C15H34N4O7";"CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1NC(=N)N.O.O.O";"RFUCJKFZFXNIGB-ZBBHRWOZSA-N"
"CHEMBL461332";"FLUCLORONIDE";"FLUCLOROLONE ACETONIDE|FLUCLORONIDE|RS-2252|TOPILAR";"Small molecule";"4.0";"487.40";"1";"2";"3.88";"72.83";"5";"1";"0";"2";"N";"0.60";"13.75";"None";"3.42";"3.42";"0";"MOL";"0";"32";"5";"1";"0";"486.1376";"1.87";"NEUTRAL";"C24H29Cl2FO5";"CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(Cl)[C@@H](Cl)C[C@]3(C)[C@]2(C(=O)CO)O1";"NJNWEGFJCGYWQT-VSXGLTOVSA-N"
"CHEMBL1201293";"ACAMPROSATE";"ACAMPROSATE";"Small molecule";"4.0";"181.21";"5";"19";"-0.60";"83.47";"3";"2";"0";"4";"N";"0.45";"-0.88";"None";"-2.75";"-4.10";"0";"MOL";"0";"11";"5";"2";"0";"181.0409";"-0.59";"ACID";"C5H11NO4S";"CC(=O)NCCCS(=O)(=O)O";"AFCGFAGUEYAMAO-UHFFFAOYSA-N"
"CHEMBL2146140";"ESOMEPRAZOLE STRONTIUM";"ESOMEPRAZOLE STRONTIUM|FM-0F67|FM0F67|HIP-1601|HIP1601|S-OMEPRAZOLE STRONTIUM HYDRATE";"Small molecule";"4.0";"848.51";"";"";"2.90";"83.09";"5";"1";"0";"5";"N";"0.72";"9.68";"4.77";"2.43";"2.43";"3";"MOL";"0";"24";"6";"1";"0";"345.1147";"-0.69";"NEUTRAL";"C34H44N6O10S2Sr";"COc1ccc2[n-]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.COc1ccc2[n-]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.O.O.O.O.[Sr+2]";"NCGHIAKEJNQSMS-QLGOZJDFSA-N"
"CHEMBL3188386";"WNT-974";"LGK-974|LGK974|WNT-974|WNT974";"Small molecule";"2.0";"396.45";"17";"50";"3.79";"93.55";"6";"1";"0";"5";"N";"0.55";"11.94";"5.09";"2.26";"2.26";"4";"MOL";"0";"30";"7";"1";"0";"396.1699";"-1.38";"NEUTRAL";"C23H20N6O";"Cc1cc(-c2ncc(CC(=O)Nc3ccc(-c4cnccn4)cn3)cc2C)ccn1";"XXYGTCZJJLTAGH-UHFFFAOYSA-N"
"CHEMBL473659";"GINSENOSIDE RD";"CHIKUSETSUSAPONIN FK7|GINSENOSIDE RD|GYPENOSIDE VIII";"Small molecule";"3.0";"947.17";"18";"33";"-0.03";"298.14";"18";"12";"3";"13";"N";"0.09";"11.85";"None";"0.22";"0.22";"0";"MOL";"0";"66";"18";"12";"3";"946.5501";"2.16";"NEUTRAL";"C48H82O18";"CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C";"RLDVZILFNVRJTL-IWFVLDDISA-N"
"CHEMBL4297584";"TENALISIB";"TENALISIB";"Small molecule";"2.0";"415.43";"3";"6";"4.83";"96.70";"6";"2";"0";"5";"N";"0.43";"9.86";"3.98";"3.86";"3.86";"5";"MOL";"0";"31";"7";"2";"0";"415.1445";"-0.68";"NEUTRAL";"C23H18FN5O2";"CC[C@H](Nc1ncnc2[nH]cnc12)c1oc2ccccc2c(=O)c1-c1cccc(F)c1";"HDXDQPRPFRKGKZ-INIZCTEOSA-N"
"CHEMBL3924151";"TAK-448";"TAK-448";"Small molecule";"2.0";"1225.38";"7";"25";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1224.6040";"None";"None";"C58H80N16O14";"CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O";"MWXWMWSUUYXMRA-GRKBUMBKSA-N"
"CHEMBL561057";"SQ109";"NSC-722041|SQ-109|SQ109";"Small molecule";"2.0";"330.56";"39";"123";"4.68";"24.06";"2";"2";"0";"9";"N";"0.47";"None";"10.24";"4.64";"1.87";"0";"MOL";"0";"24";"2";"2";"0";"330.3035";"0.85";"BASE";"C22H38N2";"CC(C)=CCC/C(C)=C/CNCCNC1C2CC3CC(C2)CC1C3";"JFIBVDBTCDTBRH-REZTVBANSA-N"
"CHEMBL14762";"SELICICLIB";"AL-39256|CYC-202|NSC-701554|R-ROSCOVITINE|ROSCOVITIN|ROSCOVITINE|SELICICLIB|Seliciclib";"Small molecule";"2.0";"354.46";"943";"2511";"3.20";"87.89";"7";"3";"0";"8";"N";"0.58";"None";"5.20";"2.89";"2.89";"3";"MOL";"0";"26";"7";"3";"0";"354.2168";"-0.75";"NEUTRAL";"C19H26N6O";"CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1";"BTIHMVBBUGXLCJ-OAHLLOKOSA-N"
"CHEMBL1596";"CARBENICILLIN INDANYL";"CARBENICILLIN INDANYL|CARINDACILLIN|Carbenicillin indanyl|INDANYL CARBENICILLIN";"Small molecule";"4.0";"494.57";"3";"3";"2.50";"113.01";"6";"2";"0";"6";"N";"0.27";"3.29";"None";"3.63";"0.20";"2";"MOL";"0";"35";"8";"2";"0";"494.1512";"0.25";"ACID";"C26H26N2O6S";"CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2[C@H]1C(=O)O";"JIRBAUWICKGBFE-MNRDOXJOSA-N"
"CHEMBL1259059";"SOFOSBUVIR";"GS-7977|GS7977|PSI-7977|PSI-7977, GS-7977|SOFOSBUVIR|SOVALDI";"Small molecule";"4.0";"529.46";"37";"253";"1.66";"158.18";"10";"3";"1";"10";"N";"0.31";"9.70";"None";"1.28";"1.28";"2";"MOL";"0";"36";"12";"3";"2";"529.1625";"0.24";"NEUTRAL";"C22H29FN3O9P";"CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1";"TTZHDVOVKQGIBA-IQWMDFIBSA-N"
"CHEMBL1523964";"EPHEDRINE SULFATE";"AKOVAZ|CORPHEDRA|EMERPHED|EPHEDRINE SULFATE|EPHEDRINE SULPHATE|EPHEDRINI SULFAS|EXPANSYL|FRANOL PLUS|FRANOL-PLUS|Isofedrol";"Small molecule";"4.0";"428.55";"26";"40";"1.33";"32.26";"2";"2";"0";"3";"Y";"0.71";"13.89";"9.52";"1.32";"-0.78";"1";"MOL";"0";"12";"2";"2";"0";"165.1154";"0.43";"BASE";"C20H32N2O6S";"CN[C@@H](C)[C@H](O)c1ccccc1.CN[C@@H](C)[C@H](O)c1ccccc1.O=S(=O)(O)O";"CAVQBDOACNULDN-KHFUBBAMSA-N"
"CHEMBL166937";"SARCNU";"2-[{[(2-Chloroethyl)(Nitroso)Amino]Carbonyl}(Methyl)Amino]Acetamide|NSC-364432|SARMUSTINE|SarCNU";"Small molecule";"2.0";"222.63";"63";"72";"-0.25";"96.07";"4";"1";"0";"5";"N";"0.39";"None";"None";"-0.75";"-0.75";"0";"MOL";"0";"14";"7";"2";"0";"222.0520";"-0.76";"NEUTRAL";"C6H11ClN4O3";"CN(CC(N)=O)C(=O)N(CCCl)N=O";"HYHJFNXFVPGMBI-UHFFFAOYSA-N"
"CHEMBL1201764";"FESOTERODINE";"FESOTERODINE";"Small molecule";"4.0";"411.59";"4";"9";"5.38";"49.77";"4";"1";"1";"10";"N";"0.42";"None";"10.64";"5.70";"2.65";"2";"MOL";"0";"30";"4";"1";"1";"411.2773";"-0.01";"BASE";"C26H37NO3";"CC(C)C(=O)Oc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1";"DCCSDBARQIPTGU-HSZRJFAPSA-N"
"CHEMBL368591";"DIMEPHEPTANOL";"ACSCN-9618|AMIDOL|BIMETHADOL|DIMEPHEPTANOL|IDS-ND-012|METHADOL|NIH 2933|NIH-2933|PANGERIN|RACEMETHADOL";"Small molecule";"2.0";"311.47";"1";"4";"4.08";"23.47";"2";"1";"0";"7";"N";"0.83";"None";"9.57";"4.44";"2.29";"2";"MOL";"0";"23";"2";"1";"0";"311.2249";"-0.05";"BASE";"C21H29NO";"CCC(O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1";"QIRAYNIFEOXSPW-UHFFFAOYSA-N"
"CHEMBL3813842";"PAXALISIB";"G-02441729|G02441729|GDC-0084|GDC0084|PAXALISIB|RG-7666";"Small molecule";"2.0";"382.43";"230";"263";"0.97";"117.10";"10";"1";"0";"2";"N";"0.69";"None";"3.98";"1.32";"1.32";"3";"MOL";"0";"28";"10";"2";"0";"382.1866";"-0.99";"NEUTRAL";"C18H22N8O2";"CC1(C)OCCn2c1nc1c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12";"LGWACEZVCMBSKW-UHFFFAOYSA-N"
"CHEMBL4650319";"MOBOCERTINIB";"AP-32788|AP32788|MOBOCERTINIB|TAK-788";"Small molecule";"4.0";"585.71";"1";"12";"5.08";"113.85";"10";"2";"2";"12";"N";"0.17";"12.78";"8.87";"5.26";"3.79";"4";"MOL";"0";"43";"11";"2";"3";"585.3064";"-1.05";"BASE";"C32H39N7O4";"C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C";"AZSRSNUQCUDCGG-UHFFFAOYSA-N"
"CHEMBL836";"TAMSULOSIN";"HGP-0412|HIP-1402|HIP1402|TAMSULON|TAMSULOSIN|Tamsulosin";"Small molecule";"4.0";"408.52";"40";"193";"2.34";"99.88";"6";"2";"0";"11";"N";"0.55";"9.93";"9.28";"2.04";"0.47";"2";"MOL";"0";"28";"7";"3";"0";"408.1719";"-1.02";"BASE";"C20H28N2O5S";"CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1";"DRHKJLXJIQTDTD-OAHLLOKOSA-N"
"CHEMBL2107239";"IOXITALAMIC ACID";"AG 58107|AG-58107|IOXITALAMIC ACID|IOXITHALAMIC ACID";"Small molecule";"4.0";"643.94";"";"";"1.88";"115.73";"4";"4";"1";"5";"N";"0.37";"2.13";"None";"2.04";"-1.48";"1";"MOL";"0";"22";"7";"4";"1";"643.7802";"-0.40";"ACID";"C12H11I3N2O5";"CC(=O)Nc1c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c1I";"OLAOYPRJVHUHCF-UHFFFAOYSA-N"
"CHEMBL1222251";"INOSITOL";"CYCLOHEXANEHEXOL|I-INOSITOL|INOSITOL|INOSITOL, MYO|INOSITOL, MYO-|MESO-INOSITOL|MYO-INOSITOL|NSC-25142|NSC-404118|NSC-55551|NSC-8101";"Small molecule";"3.0";"180.16";"70";"100";"-3.83";"121.38";"6";"6";"1";"0";"N";"0.23";"12.29";"None";"-3.78";"-3.78";"0";"MOL";"0";"12";"6";"6";"1";"180.0634";"0.68";"NEUTRAL";"C6H12O6";"O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O";"CDAISMWEOUEBRE-GPIVLXJGSA-N"
"CHEMBL2107338";"EPRODISATE DISODIUM";"DISODIUM EPRODISATE|EPRODISATE DISODIUM|KIACTA|NC-503|NSC-240395|NSC-760403";"Small molecule";"3.0";"248.19";"3";"5";"-0.85";"108.74";"4";"2";"0";"4";"N";"0.58";"-1.97";"None";"-1.73";"-6.48";"0";"MOL";"0";"11";"6";"2";"0";"203.9762";"0.06";"ACID";"C3H6Na2O6S2";"O=S(=O)([O-])CCCS(=O)(=O)[O-].[Na+].[Na+]";"DKGJFKPIUSHDIT-UHFFFAOYSA-L"
"CHEMBL941";"IMATINIB";"GLAMOX|Gleevec|IMATINIB|Imatinib|NSC-743414|NSC-759854|STI-571";"Small molecule";"4.0";"493.62";"1341";"4440";"4.59";"86.28";"7";"2";"0";"7";"N";"0.39";"12.69";"7.84";"4.38";"3.80";"4";"MOL";"0";"37";"8";"2";"0";"493.2590";"-1.80";"NEUTRAL";"C29H31N7O";"Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1";"KTUFNOKKBVMGRW-UHFFFAOYSA-N"
"CHEMBL1539";"SULFADOXINE";"FANASULF|Fanasil|Fanzil|J21.373J|NSC-759319|RO 4-4393|RO-4-4393|RO-44393|SULFADOXIN|SULFADOXINE|SULFADOXINUM|SULPHADOXINE|Sulforthamidine|Sulphormethoxine|WR-4073";"Small molecule";"4.0";"310.34";"123";"778";"0.88";"116.43";"7";"2";"0";"5";"N";"0.79";"6.12";"3.44";"0.58";"-0.22";"2";"MOL";"0";"21";"8";"3";"0";"310.0736";"-1.08";"ACID";"C12H14N4O4S";"COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC";"PJSFRIWCGOHTNF-UHFFFAOYSA-N"
"CHEMBL3304484";"MONOCTANOIN";"";"Small molecule";"4.0";"809.13";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"808.5912";"None";"None";"C43H84O13";"CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC.CCCCCCCC(=O)OCC(O)CO.CCCCCCCCCC(=O)OCC(O)CO";"JFUMHQVCWWFATH-UHFFFAOYSA-N"
"CHEMBL1223";"PENICILLIN G POTASSIUM";"BENZYLPENICILLIN POTASSIUM|Cilloral|E705|Liquapen|NSC-131815|PENICILLIN|PENICILLIN G POTASSIUM|PENICILLIN G POTASSIUM SALT|PENICILLIN POTASSIUM G, CRYSTALLINE|PENICILLIN-2|PENTIDS '200'|PENTIDS '250'|PENTIDS '400'|PENTIDS '800'|PFIZERPEN|PFIZERPEN G|Penicillin G Potassium|Penicillin-2|Pentids|Pfizerpen|Pfizerpen G|Scotcil";"Small molecule";"4.0";"372.49";"12";"25";"0.86";"86.71";"4";"2";"0";"4";"N";"0.80";"3.53";"None";"1.08";"-2.29";"1";"MOL";"0";"23";"6";"2";"0";"334.0987";"0.34";"ACID";"C16H17KN2O4S";"CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[K+]";"IYNDLOXRXUOGIU-LQDWTQKMSA-M"
"CHEMBL1646";"INDOCYANINE GREEN";"IC-Green|INDOCYANINE GREEN|Indocyanine Green|SPY AGENT GREEN|SPY AGENT GREEN KIT";"Small molecule";"4.0";"774.98";"32";"56";"8.71";"117.82";"6";"1";"2";"14";"N";"0.06";"-0.94";"2.66";"6.05";"4.91";"4";"MOL";"0";"53";"8";"1";"2";"752.2954";"0.11";"ACID";"C43H47N2NaO6S2";"CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.[Na+]";"MOFVSTNWEDAEEK-UHFFFAOYSA-M"
"CHEMBL3989678";"PIPERAZINE CITRATE";"Antepar|Bryrel|MULTIFUGE|PIPERAZINE CITRATE|VERMIDOL";"Small molecule";"4.0";"660.67";"1";"4";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"642.3072";"None";"None";"C24H48N6O15";"C1CNCCN1.C1CNCCN1.C1CNCCN1.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O";"LWMBPKJYEQGDLN-UHFFFAOYSA-N"
"CHEMBL924";"ZOLEDRONIC ACID";"ACLASTA|AK-156|ANHYDROUS ZOLEDRONIC ACID|CGP 42446|CGP-42446|CGP-42446A|NSC-721517|Reclast|ZERLINDA|ZOLADRONA ACID MYLAN|ZOLEDRONATE|ZOLEDRONATE HYDRATE|ZOLEDRONIC|ZOLEDRONIC ACID|ZOLEDRONIC ACID ACCORD|ZOLEDRONIC ACID ANHYDROUS|ZOLEDRONIC ACID HYDRATE|ZOLEDRONIC ACID MEDAC|ZOLEDRONIC ACID MONOHYDRATE|ZOLEDRONIC ACID TEVA|ZOMETA|Zometa";"Small molecule";"4.0";"272.09";"68";"273";"-1.12";"153.11";"5";"5";"0";"4";"N";"0.43";"0.66";"6.68";"-3.85";"-7.39";"1";"MOL";"0";"16";"9";"5";"0";"271.9963";"-0.56";"ACID";"C5H10N2O7P2";"O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O";"XRASPMIURGNCCH-UHFFFAOYSA-N"
"CHEMBL844";"BRIMONIDINE";"AGN-190342 FREE BASE|BRIMONIDINE|Brimonidine|NSC-318825|UK-14304|UK-1430418 FREE BASE";"Small molecule";"4.0";"292.14";"161";"464";"1.76";"62.20";"5";"2";"0";"1";"N";"0.84";"None";"8.32";"1.37";"0.42";"2";"MOL";"0";"17";"5";"2";"0";"291.0120";"-0.67";"NEUTRAL";"C11H10BrN5";"Brc1c(NC2=NCCN2)ccc2nccnc12";"XYLJNLCSTIOKRM-UHFFFAOYSA-N"
"CHEMBL3833377";"ZINC GLUCONATE";"BIS(D-GLUCONATO-O1,O2) ZINC|GLUCONIC ACID ZINC COMPLEX|ZINC D-GLUCONATE (1:2)|ZINC GLUCONATE|ZINCUM GLUCONICUM";"Small molecule";"3.0";"455.68";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"454.0301";"None";"None";"C12H22O14Zn";"O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Zn+2]";"WHMDKBIGKVEYHS-IYEMJOQQSA-L"
"CHEMBL141";"LAMIVUDINE";"BCH 189, (-)-|EPIVIR-HBV|Epivir|GR 109714X|GR-109714X|LAMIVUDINE|LAMIVUDINE TEVA|LAMIVUDINUM|NSC-760061|VIROLAM|ZEFFIX";"Small molecule";"4.0";"229.26";"190";"2213";"-0.59";"90.37";"7";"2";"0";"2";"N";"0.70";"None";"None";"-1.10";"-1.10";"1";"MOL";"0";"15";"6";"3";"0";"229.0521";"1.46";"NEUTRAL";"C8H11N3O3S";"Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1";"JTEGQNOMFQHVDC-NKWVEPMBSA-N"
"CHEMBL1233511";"PHYTIC ACID";"ALKALOVERT|DERMOFEEL PA-3|E391|EXFODERM|FYTIC ACID|INOSITOL HEXAPHOSPHATE|INOSITOL HEXAPHOSPHORIC ACID|INOSITOLHEXAPHOSPHORIC ACID|NSC-269896|PHYTIC ACID|PHYTIC ACID SOLUTION";"Small molecule";"3.0";"660.03";"";"";"-3.13";"400.56";"12";"12";"3";"12";"N";"0.09";"0.14";"None";"-4.52";"-20.96";"0";"MOL";"0";"36";"24";"12";"3";"659.8614";"0.35";"ACID";"C6H18O24P6";"O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O";"IMQLKJBTEOYOSI-GPIVLXJGSA-N"
"CHEMBL477";"ADENOSINE";"9-.BETA.-D-RIBOFURANOSYLADENINE|ADENOCOR|ADENOSINE|Adenocard|Adenoscan|Adenosine|NSC-7652|SR 96225|SR-96225";"Small molecule";"4.0";"267.25";"163";"664";"-1.98";"139.54";"9";"4";"0";"2";"N";"0.49";"12.45";"3.94";"-2.09";"-2.09";"2";"MOL";"0";"19";"9";"5";"0";"267.0968";"1.31";"NEUTRAL";"C10H13N5O4";"Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O";"OIRDTQYFTABQOQ-KQYNXXCUSA-N"
"CHEMBL233406";"SODIUM SULFATE";"ANHYDROUS SODIUM SULFATE|E-514(I)|E-514(II)|E514|Glaubers Salt|GoLYTELY|INS NO.514(I)|INS NO.514(II)|INS-514(I)|INS-514(II)|MIRABILITE|NSC-403914|NSC-71192|SODIUM BISULFATE|SODIUM SULFATE DECAHYDRATE|Sodium sulfate";"Small molecule";"4.0";"142.04";"12";"83";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"141.9313";"None";"None";"Na2O4S";"O=S(=O)([O-])[O-].[Na+].[Na+]";"PMZURENOXWZQFD-UHFFFAOYSA-L"
"CHEMBL1889140";"ROPIVACAINE HYDROCHLORIDE";"NAROPIN|Narapin|ROPIVACAINE HCL|ROPIVACAINE HYDROCHLORIDE|ROPIVACAINE HYDROCHLORIDE HYDRATE|ROPIVACAINE HYDROCHLORIDE MONOHYDRATE";"Small molecule";"4.0";"310.87";"15";"22";"3.51";"32.34";"2";"1";"0";"4";"N";"0.91";"13.62";"7.82";"4.07";"3.51";"1";"MOL";"0";"20";"3";"1";"0";"274.2045";"-1.37";"NEUTRAL";"C17H27ClN2O";"CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C.Cl";"NDNSIBYYUOEUSV-RSAXXLAASA-N"
"CHEMBL220491";"BRINZOLAMIDE";"AL-4862|Azopt|BRINZOLAMIDE|NSC-760050";"Small molecule";"4.0";"383.52";"48";"386";"0.09";"118.80";"7";"2";"0";"7";"N";"0.64";"8.18";"6.50";"-0.58";"-0.55";"1";"MOL";"0";"23";"8";"3";"0";"383.0643";"-0.84";"NEUTRAL";"C12H21N3O5S3";"CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21";"HCRKCZRJWPKOAR-JTQLQIEISA-N"
"CHEMBL363648";"TAK-715";"TAK 715|TAK-715";"Small molecule";"2.0";"399.52";"151";"175";"6.00";"54.88";"4";"1";"1";"5";"N";"0.45";"None";"2.37";"6.11";"6.11";"4";"MOL";"0";"29";"4";"1";"1";"399.1405";"-1.57";"NEUTRAL";"C24H21N3OS";"CCc1nc(-c2cccc(C)c2)c(-c2ccnc(NC(=O)c3ccccc3)c2)s1";"HEKAIDKUDLCBRU-UHFFFAOYSA-N"
"CHEMBL1208";"CINOXACIN";"64716|CINOXACIN|Cinobac|NSC-304467";"Small molecule";"4.0";"262.22";"38";"143";"0.84";"90.65";"6";"1";"0";"2";"N";"0.86";"4.93";"None";"1.72";"-0.72";"2";"MOL";"0";"19";"7";"1";"0";"262.0590";"-0.74";"ACID";"C12H10N2O5";"CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3";"VDUWPHTZYNWKRN-UHFFFAOYSA-N"
"CHEMBL41286";"DIACEREIN";"AC-201|AC-203|ARTRODAR|DIACEREIN|DIACERHEIN|DIACETYLRHEIN|DIORA|FISIODAR|M-01AX21|M01AX21|NSC-758147|RHEIN DIACETATE|SF-277|VERBORIL|ZONDAR";"Small molecule";"4.0";"368.30";"60";"112";"2.01";"124.04";"7";"1";"0";"3";"N";"0.55";"3.37";"None";"1.79";"-1.62";"2";"MOL";"0";"27";"8";"1";"0";"368.0532";"0.74";"ACID";"C19H12O8";"CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O";"TYNLGDBUJLVSMA-UHFFFAOYSA-N"
"CHEMBL186179";"MURAGLITAZAR";"BMS-298585|BMS-298585-01|MK-0478|MK0478|MURAGLITAZAR|Muraglitazar";"Small molecule";"3.0";"516.55";"22";"411";"5.37";"111.33";"7";"1";"2";"11";"N";"0.28";"3.19";"0.93";"4.79";"1.34";"4";"MOL";"0";"38";"9";"1";"2";"516.1897";"-0.96";"ACID";"C29H28N2O7";"COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1";"IRLWJILLXJGJTD-UHFFFAOYSA-N"
"CHEMBL400599";"BENFLUOREX";"BENFLUOREX|MEDIAXAL|NSC-757396";"Small molecule";"4.0";"351.37";"8";"10";"4.08";"38.33";"3";"1";"0";"7";"N";"0.60";"None";"9.14";"4.92";"3.18";"2";"MOL";"0";"25";"3";"1";"0";"351.1446";"-0.95";"BASE";"C19H20F3NO2";"CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1";"CJAVTWRYCDNHSM-UHFFFAOYSA-N"
"CHEMBL3989677";"HYDROCODONE BITARTRATE";"CEP-33237|DIHYDROCODEINONE BITARTRATE|Dicodid|HYCODAN|HYDROCODONE BITARTRATE|HYDROCODONE BITARTRATE CII|HYDROCODONE BITARTRATE HEMIPENTAHYDRATE|HYDROCODONE TARTRATE|HYSINGLA|HYSINGLA ER|Mercodinone|VANTRELA|VANTRELA ER|ZOHYDRO|ZOHYDRO ER";"Small molecule";"4.0";"485.49";"";"";"1.93";"38.77";"4";"0";"0";"1";"N";"0.79";"None";"8.61";"1.96";"0.73";"1";"MOL";"0";"22";"4";"0";"0";"299.1521";"1.74";"BASE";"C22H31NO11";"COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314.O.O.O=C(O)C(O)C(O)C(=O)O";"IUAXSWPNEQYKDR-GXTZACRKSA-N"
"CHEMBL3039567";"SODIUM GLYCEROPHOSPHATE";"SODIUM GLYCEROPHOSPHATE|SODIUM GLYCEROPHOSPHATE HYDRATE";"Small molecule";"4.0";"234.05";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"215.9776";"None";"None";"C3H9Na2O7P";"O.O=P(O)(O)OCC([O-])C[O-].[Na+].[Na+]";"LBDWSTFIMYEJKD-UHFFFAOYSA-N"
"CHEMBL2170582";"R-343";"";"Small molecule";"2.0";"474.40";"7";"8";"3.15";"126.50";"8";"4";"0";"7";"N";"0.41";"9.94";"1.92";"3.02";"3.02";"3";"MOL";"0";"34";"10";"4";"0";"474.1263";"-1.38";"NEUTRAL";"C21H17F3N6O4";"CNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)NC(=O)C(F)(F)O4)n2)c1";"MOXXQFNQDDSJHT-UHFFFAOYSA-N"
"CHEMBL1908315";"GEMEPROST";"CERVAGEM|GEMEPROST|PREGLANDIN|SC-37681|U-37026";"Small molecule";"4.0";"394.55";"1";"1";"3.98";"83.83";"5";"2";"0";"12";"N";"0.23";"None";"None";"4.71";"4.71";"0";"MOL";"0";"28";"5";"2";"0";"394.2719";"1.66";"NEUTRAL";"C23H38O5";"CCCCC(C)(C)[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC/C=C/C(=O)OC";"KYBOHGVERHWSSV-VNIVIJDLSA-N"
"CHEMBL22055";"SUFUGOLIX";"SUFUGOLIX|Sufugolix|TAK-013";"Small molecule";"2.0";"667.74";"9";"153";"6.52";"97.60";"8";"2";"2";"10";"N";"0.16";"9.07";"7.57";"6.87";"6.63";"6";"MOL";"0";"48";"9";"2";"2";"667.2065";"-1.50";"NEUTRAL";"C36H31F2N5O4S";"CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1";"UCQSBGOFELXYIN-UHFFFAOYSA-N"
"CHEMBL4594262";"AMLODIPINE BENZOATE";"AMLODIPINE BENZOATE|KATERZIA";"Small molecule";"4.0";"531.01";"";"";"2.27";"99.88";"7";"2";"0";"8";"N";"0.50";"None";"9.45";"1.64";"-0.37";"1";"MOL";"0";"28";"7";"3";"0";"408.1452";"-0.78";"BASE";"C27H31ClN2O7";"CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.O=C(O)c1ccccc1";"RVPCEXXEUXIPEO-UHFFFAOYSA-N"
"CHEMBL3989958";"IVOSIDENIB";"AG-120|IVOSIDENIB|TIBSOVO";"Small molecule";"4.0";"582.97";"4";"33";"4.32";"119.29";"6";"1";"1";"7";"N";"0.44";"12.14";"1.81";"3.01";"3.01";"3";"MOL";"0";"41";"9";"1";"1";"582.1394";"-1.57";"NEUTRAL";"C28H22ClF3N6O3";"N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cncc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1";"WIJZXSAJMHAVGX-DHLKQENFSA-N"
"CHEMBL2111029";"OGLUFANIDE";"NSC-334073|OGLUFANIDE";"Small molecule";"3.0";"333.34";"";"";"0.47";"145.51";"4";"5";"0";"8";"N";"0.47";"3.74";"8.45";"-2.24";"-5.06";"2";"MOL";"0";"24";"8";"6";"1";"333.1325";"0.34";"ACID";"C16H19N3O5";"N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O";"LLEUXCDZPQOJMY-AAEUAGOBSA-N"
"CHEMBL21536";"XANOMELINE";"LY-246708|LY-246708 FREE BASE|LY246708|XANOMELINE";"Small molecule";"3.0";"281.42";"19";"158";"3.22";"38.25";"5";"0";"0";"7";"N";"0.72";"None";"6.70";"3.77";"3.69";"1";"MOL";"0";"19";"4";"0";"0";"281.1562";"-0.49";"NEUTRAL";"C14H23N3OS";"CCCCCCOc1nsnc1C1=CCCN(C)C1";"JOLJIIDDOBNFHW-UHFFFAOYSA-N"
"CHEMBL1619528";"PIPENZOLATE";"PIPENZOLATE|PIPENZOLATE CATION|PIPENZOLATE ION";"Small molecule";"4.0";"354.47";"1";"3";"3.09";"46.53";"3";"1";"0";"5";"N";"0.66";"11.05";"None";"-0.62";"-0.62";"2";"MOL";"0";"26";"4";"1";"0";"354.2064";"0.24";"NEUTRAL";"C22H28NO3+";"CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1";"WPUKUEMZZRVAKZ-UHFFFAOYSA-N"
"CHEMBL3989974";"CEFIDEROCOL";"CEFIDEROCOL|GSK2696266|S-649266";"Small molecule";"4.0";"752.23";"8";"46";"-0.18";"256.90";"14";"6";"3";"13";"N";"0.05";"2.69";"3.98";"-2.93";"-5.66";"2";"MOL";"0";"50";"17";"7";"3";"751.1497";"0.01";"ACID";"C30H34ClN7O10S2";"CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O";"DBPPRLRVDVJOCL-FQRUVTKNSA-N"
"CHEMBL2218878";"TRIMETREXATE GLUCURONATE";"NSC-352122|Neutrexin|TRIMETREXATE D-GLUCURONATE|TRIMETREXATE GLUCURONATE";"Small molecule";"4.0";"563.56";"";"";"2.74";"117.54";"8";"3";"0";"6";"N";"0.61";"None";"7.54";"2.28";"1.91";"3";"MOL";"0";"27";"8";"5";"0";"369.1801";"-0.57";"NEUTRAL";"C25H33N5O10";"COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.O=C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O";"DQOGWKZQQBYYMW-LQGIGNHCSA-N"
"CHEMBL3185958";"CLOMIPHENE CITRATE";"CHLORAMIPHENE|CLOMIFENE CITRATE|CLOMIFENI CITRAS|CLOMIPHENE CITRATE|CLOMIPHENE CITRATE (1:1)|CLOPHENE|CLOSTILBEGYT|Clomid|IKACLOMINE|MER-41|MRL-41|Milophene|NSC-35770|PERGOTIME|SEROPHENE";"Small molecule";"4.0";"598.09";"7";"7";"6.56";"12.47";"2";"0";"1";"9";"N";"0.37";"None";"9.31";"6.47";"4.57";"3";"MOL";"0";"29";"2";"0";"1";"405.1859";"-0.67";"BASE";"C32H36ClNO8";"CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O";"PYTMYKVIJXPNBD-UHFFFAOYSA-N"
"CHEMBL3545274";"MK-6913";"MK-6913";"Small molecule";"2.0";"401.51";"";"";"4.94";"57.01";"5";"0";"0";"4";"N";"0.62";"None";"0.45";"5.04";"5.04";"3";"MOL";"0";"30";"5";"0";"0";"401.2103";"-0.21";"NEUTRAL";"C25H27N3O2";"CC(C)(C)n1nnc2c3c(ccc21)C1=CC(=O)CC[C@@]1(CCOc1ccccc1)C3";"LYLIIGQPIKTONH-RUZDIDTESA-N"
"CHEMBL3183968";"CEFTRIAXONE SODIUM";"CEFRADEN|CEFTRIAXONE|CEFTRIAXONE (AS SODIUM)|CEFTRIAXONE DISODIUM SALT|CEFTRIAXONE DISODIUM SALT HEMIHEPTAHYDRATE|CEFTRIAXONE SODIUM|CEFTRIAXONE SODIUM ANHYDROUS|CEFTRIAXONE SODIUM HYDRATE|CEFTRIAXONE SODIUM SESQUATERHYDRATE|MEGION|RO 13-9904|RO-13-9904|ROCEFIN|Rocephin|SODIUM CEFTRIAXONE, ANHYDROUS";"Small molecule";"4.0";"652.60";"4";"16";"-1.20";"215.22";"15";"4";"2";"8";"N";"0.13";"2.72";"3.54";"-1.00";"-5.53";"2";"MOL";"0";"36";"15";"5";"2";"554.0461";"-0.64";"ACID";"C18H22N8Na2O10S3";"CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12)c1csc(N)n1.O.O.O.[Na+].[Na+]";"XMCDZRXQAGFWAK-PMCOHIMVSA-L"
"CHEMBL86882";"ETILEFRINE";"APOCRETIN|CARDANAT|CIRCUPON|CORCANFOL|DL-ETILEFRIN|EFFONTIL|EFFORTIL|EFFORTIL DEPOT PERLONGETTEN|EFORTIL|ETHYLEFRINE|ETILEFRIN|ETILEFRIN HYDROCHLORIDE|ETILEFRINE|ETILEFRINE HCL|ETILEFRINE HYDROCHLORIDE|KERTASIN|N-ETHYLNORPHENYLEPHRINE|PHETANOL|PULSAMIN|S-40032|S-40032-7|THOMASIN|UPDORMIN";"Small molecule";"4.0";"181.24";"11";"30";"1.04";"52.49";"3";"3";"0";"4";"N";"0.65";"9.10";"9.73";"0.23";"-1.07";"1";"MOL";"0";"13";"3";"3";"0";"181.1103";"0.26";"BASE";"C10H15NO2";"CCNCC(O)c1cccc(O)c1";"SQVIAVUSQAWMKL-UHFFFAOYSA-N"
"CHEMBL1201087";"CABERGOLINE";"CABASER|CABERGOLINE|Dostinex|FCE 21336|FCE-21336|VELACTIS";"Small molecule";"4.0";"451.62";"36";"1110";"3.19";"71.68";"4";"2";"0";"8";"N";"0.60";"None";"9.32";"2.58";"-0.05";"2";"MOL";"0";"33";"7";"2";"0";"451.2947";"0.03";"BASE";"C26H37N5O2";"C=CCN1C[C@H](C(=O)N(CCCN(C)C)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21";"KORNTPPJEAJQIU-KJXAQDMKSA-N"
"CHEMBL1200399";"BUSPIRONE HYDROCHLORIDE";"APD-405|APD405|BUSPIRONE HCL|BUSPIRONE HYDROCHLORIDE|Buspar|MJ 9022-1|MJ-9022-1|NSC-751138|NSC-759571";"Small molecule";"4.0";"421.97";"32";"48";"2.09";"69.64";"6";"0";"0";"6";"N";"0.55";"None";"7.62";"1.78";"1.35";"1";"MOL";"0";"28";"7";"0";"0";"385.2478";"-1.10";"NEUTRAL";"C21H32ClN5O2";"Cl.O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1";"RICLFGYGYQXUFH-UHFFFAOYSA-N"
"CHEMBL553025";"VINORELBINE";"NAVELBIN|NSC-760087|VINORELBINE|Vinorelbine Base";"Small molecule";"4.0";"778.95";"826";"1668";"4.75";"133.87";"11";"2";"2";"7";"N";"0.20";"10.87";"8.66";"4.65";"2.86";"3";"MOL";"0";"57";"12";"2";"2";"778.3942";"1.55";"BASE";"C45H54N4O8";"CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2";"GBABOYUKABKIAF-IELIFDKJSA-N"
"CHEMBL361506";"PENTAMIDINE ISETHIONATE";"MB 800|NSC-620107|NSC-757400|Nebupent|OCZ103-OS|PENTACARINAT|PENTAMIDINE DIISETIONATE|PENTAMIDINE ISETHIONATE|PENTAMIDINE ISETIONATE|PENTAMIDINI ISETIONAS|Pentam|Pentamidine diisethionate|RP 2512";"Small molecule";"4.0";"592.69";"55";"102";"2.88";"118.20";"4";"4";"0";"10";"N";"0.30";"None";"12.13";"2.32";"-2.50";"2";"MOL";"0";"25";"6";"6";"1";"340.1899";"-0.14";"BASE";"C23H36N4O10S2";"N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO.O=S(=O)(O)CCO";"YBVNFKZSMZGRAD-UHFFFAOYSA-N"
"CHEMBL1200896";"DINOPROST TROMETHAMINE";"DINOPROST TROMETAMOL|DINOPROST TROMETHAMINE|Dinoprost Trometamol|Lutalyse|NSC-196515|PGF2A|PGF2A THAM|PGF2ALPHA THAM|Prostaglandin F 2 Alpha|Prostin F2 Alpha|U-14,583E|U-14-583E|U-14583E";"Small molecule";"4.0";"475.62";"21";"23";"3.04";"97.99";"4";"4";"0";"12";"N";"0.32";"4.36";"None";"2.61";"-0.31";"0";"MOL";"0";"25";"5";"4";"0";"354.2406";"1.94";"ACID";"C24H45NO8";"CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O.NC(CO)(CO)CO";"IYGXEHDCSOYNKY-RZHHZEQLSA-N"
"CHEMBL115";"INDINAVIR";"CRIXIVAN|Crixivan|INDINAVIR|INDINAVIR ANHYDROUS|INDINAVIR MONOHYDRATE|INDINAVIR SYSTEM SUITABILITY|Indinavir|L-735524|MK-639";"Small molecule";"4.0";"613.80";"159";"1332";"2.87";"118.03";"7";"4";"1";"11";"N";"0.26";"13.01";"6.76";"2.81";"2.72";"3";"MOL";"0";"45";"9";"4";"1";"613.3628";"-0.42";"NEUTRAL";"C36H47N5O4";"CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O";"CBVCZFGXHXORBI-PXQQMZJSSA-N"
"CHEMBL3184949";"SODIUM ACID PYROPHOSPHATE";"DISODIUM PYROPHOSPHATE|SODIUM ACID PYROPHOSPHATE";"Small molecule";"2.0";"221.94";"";"";"-0.81";"124.29";"3";"4";"0";"2";"N";"0.41";"1.70";"None";"-1.44";"-6.88";"0";"MOL";"0";"9";"7";"4";"0";"177.9432";"0.89";"ACID";"H2Na2O7P2";"O=P([O-])(O)OP(=O)([O-])O.[Na+].[Na+]";"GYQBBRRVRKFJRG-UHFFFAOYSA-L"
"CHEMBL290916";"EDARAVONE";"ANTIPYRINE RELATED COMPOUND A|C.I. DEVELOPER 1|COLOREX PMP|DEVELOPER Z|EDARAVONE|JAROCOL PMP|MCI-186|NORPHENAZONE|NSC-12|NSC-26139|NSC-2629|PHENYL METHYL PYRAZOLONE|RADICAVA|RADICAVA ORS|Radicut";"Small molecule";"4.0";"174.20";"178";"582";"1.80";"32.67";"2";"0";"0";"1";"Y";"0.64";"None";"None";"1.53";"1.53";"1";"MOL";"0";"13";"3";"0";"0";"174.0793";"-1.09";"NEUTRAL";"C10H10N2O";"CC1=NN(c2ccccc2)C(=O)C1";"QELUYTUMUWHWMC-UHFFFAOYSA-N"
"CHEMBL1200340";"OSELTAMIVIR PHOSPHATE";"AGUCORT|OSELTAMIVIR (AS PHOSPHATE)|OSELTAMIVIR PHOSPHATE|OSELTAMIVIRI PHOSPHAS|RO 64-0796/002|RO-64-0796-002|Tamiflu";"Small molecule";"4.0";"410.40";"24";"146";"1.29";"90.65";"5";"2";"0";"7";"N";"0.69";"None";"9.31";"1.16";"-0.72";"0";"MOL";"0";"22";"6";"3";"0";"312.2049";"1.02";"BASE";"C16H31N2O8P";"CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1.O=P(O)(O)O";"PGZUMBJQJWIWGJ-ONAKXNSWSA-N"
"CHEMBL14060";"PHENOL";"2-ALLPHENOL|CARBOLIC ACID|CARBOLICUM ACIDUM|CHLORASEPTIC|ENT-1814|LIQUEFIED PHENOL|LIQUIFIED PHENOL|NSC-36808|PHENIC ACID|PHENOL|PHENOL, LIQUEFIED|PHENOL, LIQUIFIED|PHENOL,LIQUIFIED|PHENYLIC ALCOHOL|Phenol|S.B. WARD|SALICYLIC ACID RELATED COMPOUND C";"Small molecule";"4.0";"94.11";"162";"513";"1.39";"20.23";"1";"1";"0";"0";"Y";"0.51";"10.02";"None";"1.67";"1.67";"1";"MOL";"0";"7";"1";"1";"0";"94.0419";"0.42";"NEUTRAL";"C6H6O";"Oc1ccccc1";"ISWSIDIOOBJBQZ-UHFFFAOYSA-N"
"CHEMBL1077";"BROMFENAC";"BROMFENAC|Bromfenac|ISV-303|YELLOX";"Small molecule";"4.0";"334.17";"122";"613";"2.89";"80.39";"3";"2";"0";"4";"N";"0.67";"3.81";"1.59";"3.66";"0.40";"2";"MOL";"0";"20";"4";"3";"0";"333.0001";"-0.41";"ACID";"C15H12BrNO3";"Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1";"ZBPLOVFIXSTCRZ-UHFFFAOYSA-N"
"CHEMBL486696";"DOMIPHEN BROMIDE";"DOMIPHEN BROMIDE|NSC-39415|ORADOL|PHENODODECINIUM BROMIDE";"Small molecule";"4.0";"414.47";"37";"97";"6.06";"9.23";"1";"0";"1";"15";"N";"0.28";"None";"None";"2.55";"2.55";"1";"MOL";"0";"24";"2";"0";"1";"334.3104";"-0.04";"NEUTRAL";"C22H40BrNO";"CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1.[Br-]";"OJIYIVCMRYCWSE-UHFFFAOYSA-M"
"CHEMBL413965";"FELBINAC";"CL 83,544|CL-83544|Dolinac|FELBINAC|FELBINAC ETHYL|Flexfree|L-141|LJC 10,141|LJC-10141|LY-61017|NSC-16284|Napageln|Target|Traxam";"Small molecule";"4.0";"212.25";"122";"310";"2.98";"37.30";"1";"1";"0";"3";"Y";"0.85";"4.71";"None";"3.26";"0.63";"2";"MOL";"0";"16";"2";"1";"0";"212.0837";"-0.22";"ACID";"C14H12O2";"O=C(O)Cc1ccc(-c2ccccc2)cc1";"QRZAKQDHEVVFRX-UHFFFAOYSA-N"
"CHEMBL1983350";"STIRIPENTOL";"BCX 2600|BCX-2600|DIACOMIT|STIRIPENTOL";"Small molecule";"4.0";"234.29";"17";"51";"2.84";"38.69";"3";"1";"0";"2";"Y";"0.85";"None";"None";"3.12";"3.12";"1";"MOL";"0";"17";"3";"1";"0";"234.1256";"0.72";"NEUTRAL";"C14H18O3";"CC(C)(C)C(O)/C=C/c1ccc2c(c1)OCO2";"IBLNKMRFIPWSOY-FNORWQNLSA-N"
"CHEMBL50";"QUERCETIN";"3'-HYDROXYKAEMPFEROL|C.I. 75670|C.I. Natural Red 1|CI-75670|CORVITIN|CYANIDENOLON 1522|KORVITIN|LDN 0052529|LDN-0052529|LIPOFLAVON|MELETIN|NSC 57655|NSC 9219|NSC-57655|NSC-9219|QUERCETIN|QUERCETIN (CONSTITUENT OF GINKGO)|QUERCETINE|QUERCETOL|QUERTIN|QUERTINE|SOPHORETIN|XANTHAURINE";"Small molecule";"3.0";"302.24";"603";"2635";"1.99";"131.36";"7";"5";"0";"1";"N";"0.43";"6.38";"None";"2.16";"1.00";"3";"MOL";"0";"22";"7";"5";"0";"302.0427";"1.70";"ACID";"C15H10O7";"O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12";"REFJWTPEDVJJIY-UHFFFAOYSA-N"
"CHEMBL1200817";"LEVOMETHADYL ACETATE HYDROCHLORIDE";"LAAM|LEVACETYLMETHADOL HYDROCHLORIDE|LEVOMETHADYL ACETATE HCL|LEVOMETHADYL ACETATE HYDROCHLORIDE|MK-790|MK790|Orlaam";"Small molecule";"4.0";"389.97";"7";"10";"4.65";"29.54";"3";"0";"0";"8";"N";"0.65";"None";"9.87";"4.88";"2.45";"2";"MOL";"0";"26";"3";"0";"0";"353.2355";"0.13";"BASE";"C23H32ClNO2";"CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1.Cl";"UXBPQRGCVJOTNT-COBSGTNCSA-N"
"CHEMBL1697717";"CARBENOXOLONE SODIUM";"BIOGASTRONE|BIOPLEX|BIORAL|CARBENOXOLONE DISODIUM SALT|CARBENOXOLONE SODIUM|Carbenoxolone Disodium|DISODIUM SUCCINOYL GLYCYRRHETINATE|DUOGASTRONE|NEOGEL|NSC-758146|SANODIN|SODIUM CARBENOXOLONE|ULCUS-TABLINEN";"Small molecule";"4.0";"614.73";"6";"20";"6.83";"117.97";"5";"2";"2";"5";"N";"0.35";"4.04";"None";"6.30";"0.45";"0";"MOL";"0";"41";"7";"2";"2";"570.3557";"2.77";"ACID";"C34H48Na2O7";"CC1(C)[C@@H](OC(=O)CCC(=O)[O-])CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.[Na+].[Na+]";"BQENDLAVTKRQMS-SBBGFIFASA-L"
"CHEMBL648";"CYCLIZINE";"CYCLIZINE|Cyclizine|Marezine|NSC-26608";"Small molecule";"4.0";"266.39";"125";"325";"3.02";"6.48";"2";"0";"0";"3";"N";"0.84";"None";"8.20";"3.55";"2.68";"2";"MOL";"0";"20";"2";"0";"0";"266.1783";"-0.90";"NEUTRAL";"C18H22N2";"CN1CCN(C(c2ccccc2)c2ccccc2)CC1";"UVKZSORBKUEBAZ-UHFFFAOYSA-N"
"CHEMBL2104613";"OCTOXYNOL 9";"CONCO NIX-100|IGEPAL CA-630|JEECHEM OP-9|NONAL 109|OCTOXINOL|OCTOXINOL 10|OCTOXINOL 9|OCTOXINOL-10|OCTOXINOL-9|OCTOXYNOL 10|OCTOXYNOL 9|OCTOXYNOL-10|OCTOXYNOL-9|PEG-9 OCTYL PHENYL ETHER|PROTACHEM OP-9|TRITON X 100|Triton X-100";"Small molecule";"4.0";"514.70";"1";"1";"3.87";"84.84";"8";"1";"1";"23";"N";"0.22";"None";"None";"3.86";"3.86";"1";"MOL";"0";"36";"8";"1";"1";"514.3506";"-0.45";"NEUTRAL";"C28H50O8";"CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOCCO)cc1";"HNLXNOZHXNSSPN-UHFFFAOYSA-N"
"CHEMBL1200678";"ATAZANAVIR SULFATE";"ATAZANAVIR SO4|ATAZANAVIR SULFATE|ATAZANAVIR SULPHATE|ATAZANAVIRI SULFAS|ATAZOR|BMS-232632-05|NSC-742546|Reyataz";"Small molecule";"4.0";"802.95";"2";"4";"4.21";"171.22";"9";"5";"1";"14";"N";"0.15";"11.92";"4.42";"4.54";"4.54";"3";"MOL";"0";"51";"13";"5";"2";"704.3897";"-0.15";"NEUTRAL";"C38H54N6O11S";"COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C.O=S(=O)(O)O";"DQSGVVGOPRWTKI-QVFAWCHISA-N"
"CHEMBL2107729";"ATACIGUAT";"ATACIGUAT";"Small molecule";"2.0";"576.51";"3";"12";"4.13";"121.88";"7";"2";"1";"7";"N";"0.44";"5.84";"None";"3.71";"2.85";"3";"MOL";"0";"35";"9";"2";"1";"574.9813";"-2.57";"ACID";"C21H19Cl2N3O6S3";"O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(Cl)s1";"PQHLRGARXNPFCF-UHFFFAOYSA-N"
"CHEMBL1201022";"PHENAZOPYRIDINE HYDROCHLORIDE";"NC 150|NC-150|NSC-1879|PHENAZOPYRIDINE HCL|PHENAZOPYRIDINE HYDROCHLORIDE|Pyridium|UROPYRINE|W 1655|W-1655";"Small molecule";"4.0";"249.71";"38";"72";"2.66";"89.65";"5";"2";"0";"2";"N";"0.75";"None";"6.86";"2.69";"2.58";"2";"MOL";"0";"16";"5";"4";"0";"213.1014";"-0.56";"NEUTRAL";"C11H12ClN5";"Cl.Nc1ccc(/N=N/c2ccccc2)c(N)n1";"QQBPIHBUCMDKFG-GEEYTBSJSA-N"
"CHEMBL1116";"RALOXIFENE HYDROCHLORIDE";"EVIREX|Evista|KEOXIFENE HYDROCHLORIDE|LY-156758|LY156758|NSC-706725|OPTRUMA|OSTIRAL|RALOXIFENE HCL|RALOXIFENE HYDROCHLORIDE|RALOXIFENE TEVA|RAZYLAN";"Small molecule";"4.0";"510.06";"87";"252";"6.08";"70.00";"6";"2";"1";"7";"N";"0.32";"8.89";"7.95";"5.69";"5.34";"4";"MOL";"0";"34";"5";"2";"1";"473.1661";"-0.54";"NEUTRAL";"C28H28ClNO4S";"Cl.O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12";"BKXVVCILCIUCLG-UHFFFAOYSA-N"
"CHEMBL1633";"KETOTIFEN FUMARATE";"ACUVUE THERAVISION WITH KETOTIFEN|ALAWAY|CHILDREN'S ALAWAY|HC 20,511 FUMARATE|HC-20511 FUMARATE|KETOTIFEN (AS FUMARATE)|KETOTIFEN FUMARATE|KETOTIFEN HYDROGEN FUMARATE|NSC-757415|ZADITEN|Zaditor";"Small molecule";"4.0";"425.51";"63";"1171";"4.01";"20.31";"3";"0";"0";"0";"N";"0.73";"12.67";"7.15";"3.35";"3.16";"2";"MOL";"0";"22";"2";"0";"0";"309.1187";"-0.01";"NEUTRAL";"C23H23NO5S";"CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1.O=C(O)/C=C/C(=O)O";"YNQQEYBLVYAWNX-WLHGVMLRSA-N"
"CHEMBL39677";"ACRIDINE";"ACRIDINE|NSC-3408";"Small molecule";"2.0";"179.22";"21";"53";"3.39";"12.89";"1";"0";"0";"0";"N";"0.48";"None";"6.15";"3.51";"3.48";"3";"MOL";"0";"14";"1";"0";"0";"179.0735";"-0.46";"NEUTRAL";"C13H9N";"c1ccc2nc3ccccc3cc2c1";"DZBUGLKDJFMEHC-UHFFFAOYSA-N"
"CHEMBL2104318";"DIMESNA";"BNP-7787|BNP7787|DIMESNA|NSC-716976|NSC-760345|TAVOCEPT";"Small molecule";"3.0";"326.35";"3";"8";"0.14";"108.74";"6";"2";"0";"7";"N";"0.39";"-1.76";"None";"-1.12";"-5.87";"0";"MOL";"0";"14";"6";"2";"0";"281.9360";"0.07";"ACID";"C4H8Na2O6S4";"O=S(=O)([O-])CCSSCCS(=O)(=O)[O-].[Na+].[Na+]";"KQYGMURBTJPBPQ-UHFFFAOYSA-L"
"CHEMBL3989829";"NETILMICIN SULFATE";"NETILLIN|NETILMICIN SULFATE|NETILMICIN SULPHATE|Netromycin|SCH 20569|SCH-20569";"Small molecule";"4.0";"1441.57";"1";"1";"-3.20";"199.73";"12";"8";"2";"8";"N";"0.18";"12.55";"9.80";"-3.53";"-10.64";"0";"MOL";"0";"33";"12";"11";"2";"475.3006";"1.98";"BASE";"C42H92N10O34S5";"CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O.CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O";"AGFWIZQEWFGATK-UNZHCMSXSA-N"
"CHEMBL3182314";"SIVELESTAT SODIUM";"EI-546|ELASPOL|LY-544349 SODIUM HYDRATE|LY544349 SODIUM HYDRATE|ONO-5046 SODIUM HYDRATE|ONO-5046.NA|SIVELESTAT SODIUM|SIVELESTAT SODIUM HYDRATE|SIVELESTAT SODIUM SALT TETRAHYDRATE|SIVELESTAT SODIUM TETRAHYDRATE";"Small molecule";"3.0";"528.51";"5";"11";"2.25";"138.87";"6";"3";"0";"7";"N";"0.45";"2.77";"None";"2.42";"-2.01";"2";"MOL";"0";"30";"9";"3";"0";"434.1148";"-1.22";"ACID";"C20H29N2NaO11S";"CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)[O-])cc1.O.O.O.O.[Na+]";"PLHREJBSQUSUCW-UHFFFAOYSA-M"
"CHEMBL417016";"LACTOSE, ANHYDROUS";"ANHYDROUS LACTOSE|LACTOPRESS ANHYDROUS|LACTOSE|LACTOSE ANHYDROUS|LACTOSE, ANHYDROUS|LACTOSE, UNSPECIFIED FORM|LACTOSE,ANHYDROUS|LACTOSE-ELECTRICITAS|LACTOSUM, ANHYDROUS|MILK SUGAR|SACCHARUM LACTIS|SUPERTAB 21AN|SUPERTAB 22AN|SUPERTAB 24AN";"Small molecule";"3.0";"342.30";"15";"64";"-5.40";"189.53";"11";"8";"2";"4";"N";"0.24";"11.25";"None";"-4.70";"-4.70";"0";"MOL";"0";"23";"11";"8";"2";"342.1162";"2.42";"NEUTRAL";"C12H22O11";"OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O";"GUBGYTABKSRVRQ-DCSYEGIMSA-N"
"CHEMBL1023";"BEXAROTENE";"BEXAROTENE|LG-100069|LG100069|LGD-1069|LGD1069|NSC-747528|Targretin|Targretine";"Small molecule";"4.0";"348.49";"731";"1074";"6.10";"37.30";"1";"1";"1";"3";"N";"0.73";"4.07";"None";"6.94";"3.82";"2";"MOL";"0";"26";"2";"1";"1";"348.2089";"0.55";"ACID";"C24H28O2";"C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C";"NAVMQTYZDKMPEU-UHFFFAOYSA-N"
"CHEMBL72";"DESIPRAMINE";"DESIPRAMINE|Desipramine|IMIPRAMINE, DEMETHYL-|MONODEMETHYLIMIPRAMINE|N-DESMETHYLIMIPRAMINE|NORIMIPRAMINE";"Small molecule";"4.0";"266.39";"187";"808";"3.53";"15.27";"2";"1";"0";"4";"N";"0.85";"None";"10.02";"3.90";"1.37";"2";"MOL";"0";"20";"2";"1";"0";"266.1783";"-0.44";"BASE";"C18H22N2";"CNCCCN1c2ccccc2CCc2ccccc21";"HCYAFALTSJYZDH-UHFFFAOYSA-N"
"CHEMBL1095097";"EPLERENONE";"EPLERENONE|Inspra|SC-66110|SC-6611O";"Small molecule";"4.0";"414.50";"24";"151";"3.12";"82.20";"6";"0";"0";"1";"N";"0.48";"None";"None";"2.33";"2.33";"0";"MOL";"0";"30";"6";"0";"0";"414.2042";"2.30";"NEUTRAL";"C24H30O6";"COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13";"JUKPWJGBANNWMW-VWBFHTRKSA-N"
"CHEMBL1096882";"FLUDARABINE PHOSPHATE";"2-F-ARA-AMP|2-F-ARAA|2-FLUORO ARA-A|2-FLUOROVIDARABINE|FLUDARABINE|FLUDARABINE 5'-MONOPHOSPHATE|FLUDARABINE MONOPHOSPHATE|FLUDARABINE PHOSPHATE|FLURADOSA|Fludara|NSC-118218|NSC-118218H|NSC-312887|NSC-328002|OFORTA";"Small molecule";"4.0";"365.21";"21";"38";"-1.72";"186.07";"10";"5";"0";"4";"N";"0.31";"1.22";"0.59";"-1.97";"-5.12";"2";"MOL";"0";"24";"12";"6";"2";"365.0537";"1.09";"ACID";"C10H13FN5O7P";"Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O";"GIUYCYHIANZCFB-FJFJXFQQSA-N"
"CHEMBL607023";"TEMPOL";"4-OXYPIPERIDOL|MBM-02|NSC-142784|SPJ-701|TANOL|TEMPOL|ZJ-701";"Small molecule";"2.0";"172.25";"17";"33";"1.35";"43.37";"2";"1";"0";"0";"Y";"0.60";"None";"None";"0.22";"0.22";"0";"MOL";"0";"12";"3";"1";"0";"172.1338";"0.87";"NEUTRAL";"C9H18NO2";"CC1(C)CC(O)CC(C)(C)N1[O]";"UZFMOKQJFYMBGY-UHFFFAOYSA-N"
"CHEMBL3989618";"GLUCOSAMINE SULFATE POTASSIUM CHLORIDE";"GLUCOSAMINE SULFATE POTASSIUM CHLORIDE";"Small molecule";"2.0";"605.53";"";"";"-3.25";"116.17";"6";"5";"0";"1";"N";"0.29";"11.73";"8.23";"-3.04";"-3.93";"0";"MOL";"0";"12";"6";"6";"1";"179.0794";"2.14";"NEUTRAL";"C12H28Cl2K2N2O14S";"N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.O=S(=O)(O)O.[Cl-].[Cl-].[K+].[K+]";"ZFWBIDWLGKGBFH-GFJAXXHFSA-L"
"CHEMBL1761";"PROCYCLIDINE HYDROCHLORIDE";"ARPICOLIN|Kemadrin|MUSCINIL|NSC-757293|PROCYCLIDINE HCL|PROCYCLIDINE HYDROCHLORIDE|Procyclidine Hydrochloride";"Small molecule";"4.0";"323.91";"17";"41";"3.94";"23.47";"2";"1";"0";"5";"N";"0.89";"13.84";"9.45";"3.79";"1.75";"1";"MOL";"0";"21";"2";"1";"0";"287.2249";"-0.45";"BASE";"C19H30ClNO";"Cl.OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1";"ZFSPFXJSEHCTTR-UHFFFAOYSA-N"
"CHEMBL1200354";"SODIUM TETRADECYL SULFATE";"FIBRO-VEIN|FIBROVEIN|NSC-755887|S.T.D.|SODIUM TETRADECYL SULFATE|SODIUM TETRADECYL SULPHATE|Sotradecol";"Small molecule";"4.0";"316.44";"2";"2";"4.22";"63.60";"3";"1";"0";"11";"N";"0.58";"-1.05";"None";"5.04";"2.66";"0";"MOL";"0";"19";"4";"1";"0";"294.1865";"1.38";"ACID";"C14H29NaO4S";"CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-].[Na+]";"FVEFRICMTUKAML-UHFFFAOYSA-M"
"CHEMBL21";"SULFANILAMIDE";"ANILINE-P-SULFONIC AMIDE|NSC-7618|P-AMINOBENZENESULFAMIDE|P-AMINOBENZENESULFONAMIDE|PRONTOSIL I|PRONTYLIN|STREPTOCID|SULFAMINE|SULFANILAMIDE|SULFONAMIDE|SULPHANILAMIDUM|Sulfanilamide";"Small molecule";"4.0";"172.21";"186";"1300";"-0.08";"86.18";"3";"2";"0";"1";"N";"0.58";"10.99";"2.27";"-0.25";"-0.25";"1";"MOL";"0";"11";"4";"4";"0";"172.0306";"-1.27";"NEUTRAL";"C6H8N2O2S";"Nc1ccc(S(N)(=O)=O)cc1";"FDDDEECHVMSUSB-UHFFFAOYSA-N"
"CHEMBL1713417";"ETHION";"DIETHION|ETHION";"Small molecule";"2.0";"384.49";"15";"16";"5.01";"36.92";"8";"0";"1";"12";"N";"0.34";"None";"None";"3.93";"3.93";"0";"MOL";"0";"19";"4";"0";"1";"383.9876";"0.13";"None";"C9H22O4P2S4";"CCOP(=S)(OCC)SCSP(=S)(OCC)OCC";"RIZMRRKBZQXFOY-UHFFFAOYSA-N"
"CHEMBL540445";"PARTHENOLIDE";"NSC-157035|PARTHENOLIDE";"Small molecule";"2.0";"248.32";"560";"966";"2.76";"38.83";"3";"0";"0";"0";"Y";"0.29";"None";"None";"3.07";"3.07";"0";"MOL";"0";"18";"3";"0";"0";"248.1412";"3.93";"NEUTRAL";"C15H20O3";"C=C1C(=O)O[C@H]2[C@H]1CC/C(C)=C/CC[C@@]1(C)O[C@@H]21";"KTEXNACQROZXEV-SLXBATTESA-N"
"CHEMBL2106406";"DERSALAZINE";"DERSALAZINE|UR-12746";"Small molecule";"2.0";"599.69";"";"";"7.53";"120.38";"7";"2";"2";"8";"N";"0.14";"3.23";"5.92";"5.86";"4.55";"5";"MOL";"0";"45";"9";"2";"2";"599.2533";"-0.77";"ACID";"C36H33N5O4";"Cc1nc2ccccc2n1CC1CCN(C(=O)/C=C(/c2ccccc2)c2ccc(/N=N/c3ccc(O)c(C(=O)O)c3)cc2)CC1";"RIRCDXXMYTZTPE-SDYUWQRISA-N"
"CHEMBL2074972";"BENIDIPINE";"BENIDIPINE|BENIDIPINE HYDROCHLORIDE";"Small molecule";"3.0";"505.57";"1";"1";"4.21";"111.01";"8";"1";"1";"7";"N";"0.34";"None";"8.09";"4.02";"3.26";"2";"MOL";"0";"37";"9";"1";"1";"505.2213";"-0.95";"NEUTRAL";"C28H31N3O6";"COC(=O)C1=C(C)NC(C)=C(C(=O)OC2CCCN(Cc3ccccc3)C2)C1c1cccc([N+](=O)[O-])c1";"QZVNQOLPLYWLHQ-UHFFFAOYSA-N"
"CHEMBL1410";"NONOXYNOL 9";"C-FILM|Conceptrol|DELFEN|DOUBLE CHECK|DURAGEL|Emko|GYGEL|GYNOL 11|Gynol II|IGEPAL CO-630|Intercept|NONOXINOL 9|NONOXINOLUM 9|NONOXYNOL 9|NONOXYNOL-9|NONOXYNOL-9.5|NONYLPHENOXYPOLYETHOXYETHANOL|NORFOX NP-9|NSC-758941|ORTHO-CREME|ORTHO-FORMS|PEG-9 NONYL PHENYL ETHER|PRELUDE|Semicid|TERGITOL NP-9|TODAY|Today Sponge";"Small molecule";"4.0";"616.83";"33";"114";"4.48";"103.30";"10";"1";"1";"35";"N";"0.11";"None";"None";"4.82";"4.82";"1";"MOL";"0";"43";"10";"1";"1";"616.4186";"-0.07";"NEUTRAL";"C33H60O10";"CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1";"FBWNMEQMRUMQSO-UHFFFAOYSA-N"
"CHEMBL3833382";"PRAJMALIUM";"N-PROPYLAJMALINE|PRAJMALINE|PRAJMALIUM CATION|PRAJMALIUM ION";"Small molecule";"4.0";"369.53";"";"";"2.48";"43.70";"3";"2";"0";"3";"N";"0.80";"12.01";"None";"-1.43";"-1.43";"1";"MOL";"0";"27";"4";"2";"0";"369.2537";"1.49";"NEUTRAL";"C23H33N2O2+";"CCC[N+]12[C@H](O)[C@@H](CC)[C@@H]3C[C@H]1[C@@H]1N(C)c4ccccc4[C@]14C[C@H]2[C@@H]3[C@H]4O";"UAUHEPXILIZYCU-GSPNQRMKSA-N"
"CHEMBL195560";"ISOPHENOXODIOL";"ISOPHENOXODIOL";"Small molecule";"3.0";"240.26";"9";"15";"3.07";"49.69";"3";"2";"0";"1";"N";"0.80";"9.03";"None";"3.22";"3.21";"2";"MOL";"0";"18";"3";"2";"0";"240.0786";"1.21";"NEUTRAL";"C15H12O3";"Oc1ccc(C2=COc3cc(O)ccc3C2)cc1";"QCNUDDPWPNUALZ-UHFFFAOYSA-N"
"CHEMBL2160007";"PSI-352938";"GS-0938|GS0938|PSI-352938|PSI-938|PSI352938|PSI938";"Small molecule";"2.0";"431.36";"7";"13";"2.38";"132.84";"11";"1";"1";"5";"N";"0.70";"None";"4.43";"1.88";"1.88";"2";"MOL";"0";"29";"11";"2";"1";"431.1370";"-0.03";"NEUTRAL";"C16H23FN5O6P";"CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(OC(C)C)O[C@H]2[C@@]1(C)F";"PVRFQJIRERYGTQ-UYISCHNFSA-N"
"CHEMBL3137327";"OMEGA-3-CARBOXYLIC ACIDS";"Epanova|OMEGA-3 CARBOXYLIC ACID|OMEGA-3-CARBOXYLIC ACIDS";"Small molecule";"4.0";"2750.26";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"2748.1464";"None";"None";"C181H286O18";"CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O.CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O.CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O";"QIQSYARFOIKJJR-LUTWCBITSA-N"
"CHEMBL191896";"OLEOYL";"OLEOYL";"Small molecule";"2.0";"458.51";"1";"1";"5.04";"113.29";"5";"3";"1";"20";"N";"0.11";"1.51";"None";"5.49";"2.20";"0";"MOL";"0";"29";"7";"3";"1";"436.2590";"1.08";"ACID";"C21H40NaO7P";"CCCCCCCC/C=C/CCCCCCCC(=O)OCC(O)COP(=O)([O-])O.[Na+]";"XGRLSUFHELJJAB-RRABGKBLSA-M"
"CHEMBL299400";"BUTORPHANOL TARTRATE";"BUTORPHANOL TARTRATE|BUTORPHANOL TARTRATE CIV|BUTORPHANOL TARTRATE PRESERVATIVE FREE|DOLOREX|LEVO-BC-2627 TARTRATE|STADOL NS|STADOL PRESERVATIVE FREE|Stadol|TORBUGESIC|TORBUTROL|Torbugesic|Torbutrol";"Small molecule";"4.0";"477.55";"1";"4";"3.37";"43.70";"3";"2";"0";"2";"N";"0.88";"9.86";"10.70";"2.89";"0.81";"1";"MOL";"0";"24";"3";"2";"0";"327.2198";"1.33";"BASE";"C25H35NO8";"O=C(O)C(O)C(O)C(=O)O.Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3";"GMTYREVWZXJPLF-SXWPHCFWSA-N"
"CHEMBL604";"CUPRIC SULFATE";"COPPER (AS CUPRIC SULFATE)|COPPER (AS SULFATE)|COPPER SULFATE|COPPER SULFATE, ANHYDROUS|COPPER(II) SULFATE, ANHYDROUS|COPPER(II) TETRAOXOSULFATE|CUPRIC SULFATE|CUPRIC SULFATE ANHYDROUS|CUPRIC SULFATE PENTAHYDRATE|CUPRIC SULFATE, ANHYDROUS|CUPRIC SULFATE,ANHYDROUS|CUPRIC SULPHATE|CUPRIC SULPHATE ANHYDROUS|CUPRIC SULPHATE PENTAHYDRATE|CUPRIC SULPHATE, ANHYDROUS|CUPRUM SULPHURICUM|Caustic Powder|Copper Sulfate|Cupric Sulfate|E519|NSC-57630";"Small molecule";"4.0";"159.61";"7";"15";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"1";"None";"None";"None";"None";"158.8813";"None";"None";"CuO4S";"";""
"CHEMBL2107777";"SATAVAPTAN";"Aquilda|SATAVAPTAN|SATAVAPTAN MONOPHOSPHATE|SATAVAPTAN PHOSPHATE|SR 121463|SR 121463A|SR 121463B|SR-121463|SR-121463A|SR-121463B|SR121463|SR121463B|SR121463F|Satavaptan";"Small molecule";"3.0";"627.80";"";"";"4.51";"114.48";"8";"1";"1";"9";"N";"0.43";"13.75";"7.88";"4.23";"3.63";"2";"MOL";"0";"44";"10";"1";"1";"627.2978";"-0.95";"NEUTRAL";"C33H45N3O7S";"CCOc1ccc2c(c1)[C@]1(CC[C@H](CCN3CCOCC3)CC1)C(=O)N2S(=O)(=O)c1ccc(C(=O)NC(C)(C)C)cc1OC";"CDSBFDCCJJDFCV-CKZSCMLPSA-N"
"CHEMBL1201047";"ANILERIDINE HYDROCHLORIDE";"ALDINE|ANILERIDINE DIHYDROCHLORIDE|ANILERIDINE HCL|ANILERIDINE HYDROCHLORIDE|ANILERIDINE HYDROCHLORIDE CII|APODOL|LERITINE DIHYDROCHLORIDE|Leritine";"Small molecule";"4.0";"388.94";"1";"3";"3.41";"55.56";"4";"1";"0";"6";"N";"0.64";"None";"8.88";"3.64";"2.15";"2";"MOL";"0";"26";"4";"2";"0";"352.2151";"-0.66";"BASE";"C22H29ClN2O2";"CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1.Cl";"UDUQHZSAAWGSPJ-UHFFFAOYSA-N"
"CHEMBL2106313";"LACHESINE CHLORIDE";"LACHESINE CHLORIDE";"Small molecule";"4.0";"363.88";"2";"3";"2.56";"46.53";"3";"1";"0";"7";"N";"0.63";"11.05";"None";"-1.08";"-1.08";"2";"MOL";"0";"24";"4";"1";"0";"328.1907";"-0.11";"NEUTRAL";"C20H26ClNO3";"CC[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1.[Cl-]";"TVCAZGSWNBZVJN-UHFFFAOYSA-M"
"CHEMBL1200959";"METHDILAZINE";"METHDILAZINE|Tacaryl";"Small molecule";"4.0";"296.44";"4";"9";"4.24";"6.48";"3";"0";"0";"2";"N";"0.82";"None";"8.81";"3.94";"2.52";"2";"MOL";"0";"21";"2";"0";"0";"296.1347";"-1.01";"BASE";"C18H20N2S";"CN1CCC(CN2c3ccccc3Sc3ccccc32)C1";"HTMIBDQKFHUPSX-UHFFFAOYSA-N"
"CHEMBL3334624";"BI-44370";"BI 44370 TA|BI-44370|BI-44370-BS|J3.353.239C";"Small molecule";"2.0";"633.79";"4";"13";"3.93";"114.89";"7";"2";"1";"6";"N";"0.50";"10.22";"7.42";"3.11";"2.80";"2";"MOL";"0";"46";"11";"2";"2";"633.3526";"-0.45";"NEUTRAL";"C35H47N5O6";"Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCOCC3)CC2)cc(C)c1O";"HTLWMOKBJQKDIJ-WJOKGBTCSA-N"
"CHEMBL49429";"LIXIVAPTAN";"CRTX 080|CRTX-080|LIXIVAPTAN|Lixar|Lixivaptan|VPA 985|VPA-985|WAY-VPA-985";"Small molecule";"3.0";"473.94";"39";"1115";"6.05";"54.34";"3";"1";"1";"3";"N";"0.39";"None";"None";"5.98";"5.98";"4";"MOL";"0";"34";"5";"1";"1";"473.1306";"-1.87";"NEUTRAL";"C27H21ClFN3O2";"Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1";"PPHTXRNHTVLQED-UHFFFAOYSA-N"
"CHEMBL3989969";"OPIGOLIX";"ASP-1707|ASP1707|OPIGOLIX|OPIGOLIXUM";"Small molecule";"2.0";"544.51";"";"";"3.56";"148.45";"8";"5";"1";"7";"N";"0.08";"8.06";"0.54";"3.00";"2.92";"3";"MOL";"0";"38";"9";"5";"1";"544.1028";"-1.08";"NEUTRAL";"C25H19F3N4O5S";"C[C@@H](O)C(=N)NS(=O)(=O)c1cc(C(=O)C(C(=O)c2cc(F)ccc2F)=C2Nc3ccccc3N2)ccc1F";"CWNLBPBIFALUQD-GFCCVEGCSA-N"
"CHEMBL4650362";"OPELCONAZOLE";"OPELCONAZOLE|OPELCONAZOLE(INN)|PC-945|PC945";"Small molecule";"3.0";"682.75";"";"";"6.59";"84.75";"8";"1";"2";"10";"N";"0.18";"None";"4.09";"6.97";"6.96";"5";"MOL";"0";"50";"9";"1";"2";"682.2879";"-1.10";"NEUTRAL";"C38H37F3N6O3";"Cc1cc(N2CCN(c3ccc(C(=O)Nc4ccc(F)cc4)cc3)CC2)ccc1OC[C@@H]1CO[C@@](Cn2cncn2)(c2ccc(F)cc2F)C1";"OSAMZQJKSCAOHA-CWRQMEKBSA-N"
"CHEMBL4297619";"ENARODUSTAT";"ENARODUSTAT|JTZ-951";"Small molecule";"3.0";"340.34";"";"";"1.03";"116.82";"6";"3";"0";"6";"N";"0.62";"2.91";"1.24";"2.23";"-2.48";"3";"MOL";"0";"25";"8";"3";"0";"340.1172";"-0.58";"ACID";"C17H16N4O4";"O=C(O)CNC(=O)c1c(O)cc(CCc2ccccc2)n2ncnc12";"NALAUGMPMIVAOW-UHFFFAOYSA-N"
"CHEMBL585";"TRIAMTERENE";"DYTAC|Dyrenium|NSC-639359|NSC-77625|SK&F 8542|SK&F-8542|SK-8542|TRIAMTERENE";"Small molecule";"4.0";"253.27";"215";"2424";"0.83";"129.62";"7";"3";"0";"1";"N";"0.59";"None";"1.86";"1.11";"1.11";"3";"MOL";"0";"19";"7";"6";"1";"253.1076";"-0.43";"NEUTRAL";"C12H11N7";"Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1";"FNYLWPVRPXGIIP-UHFFFAOYSA-N"
"CHEMBL1491306";"BENZYLTHIOURACIL";"BASDENE|BENTIURACIL|BENZYLTHIOURACIL|NSC-39511|NSC-6508";"Small molecule";"4.0";"218.28";"7";"25";"2.06";"46.01";"4";"2";"0";"2";"N";"0.60";"9.31";"None";"3.08";"3.07";"2";"MOL";"0";"15";"3";"1";"0";"218.0514";"-0.85";"NEUTRAL";"C11H10N2OS";"Oc1cc(Cc2ccccc2)nc(S)n1";"PNXBXCRWXNESOV-UHFFFAOYSA-N"
"CHEMBL1546";"HYDROXYAMPHETAMINE";"DL-4-HYDROXYAMPHETAMINE|DL-P-HYDROXYAMPHETAMINE|HYDROXYAMFETAMINE|Hydroxyamphetamine|NORVERITOL|NSC-170995|P-HYDROXYAMPHETAMINE|PHENOL, P-(2-AMINOPROPYL)-|PULSOTON|RACEMIC P-HYDROXYAMPHETAMINE";"Small molecule";"4.0";"151.21";"4";"8";"1.28";"46.25";"2";"2";"0";"2";"Y";"0.67";"10.48";"9.80";"1.00";"-0.97";"1";"MOL";"0";"11";"2";"3";"0";"151.0997";"0.58";"BASE";"C9H13NO";"CC(N)Cc1ccc(O)cc1";"GIKNHHRFLCDOEU-UHFFFAOYSA-N"
"CHEMBL592445";"GEDATOLISIB";"GEDATOLISIB|Gedatolisib|PF-05212384|PKI-587";"Small molecule";"3.0";"615.74";"331";"412";"3.02";"128.29";"10";"2";"1";"7";"N";"0.41";"11.15";"9.67";"3.65";"1.55";"3";"MOL";"0";"45";"13";"2";"2";"615.3282";"-1.44";"BASE";"C32H41N9O4";"CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1";"DWZAEMINVBZMHQ-UHFFFAOYSA-N"
"CHEMBL1529";"DIPHENIDOL HYDROCHLORIDE";"CEPHADOL|DIPHENIDOL HCL|DIPHENIDOL HYDROCHLORIDE|NSC-23012|SK&F 478-A|SK-478-A|Vontrol";"Small molecule";"4.0";"345.91";"18";"31";"4.19";"23.47";"2";"1";"0";"6";"N";"0.86";"13.40";"9.23";"4.22";"2.39";"2";"MOL";"0";"23";"2";"1";"0";"309.2093";"-0.59";"BASE";"C21H28ClNO";"Cl.OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1";"AVZIYZHXZAYGJS-UHFFFAOYSA-N"
"CHEMBL32";"MOXIFLOXACIN";"AVELOX|AVELOX I.V.|AVELOX IV|Avelox|MOXIFLOXACIN|Moxifloxacin|Vigamox|ZIMOXIN";"Small molecule";"4.0";"401.44";"203";"4305";"2.37";"83.80";"6";"2";"0";"4";"N";"0.82";"5.49";"9.42";"-0.50";"-0.50";"2";"MOL";"0";"29";"7";"2";"0";"401.1751";"0.08";"ZWITTERION";"C21H24FN3O4";"COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12";"FABPRXSRWADJSP-MEDUHNTESA-N"
"CHEMBL911";"ZOLPIDEM";"Ambien|SANVAL|ZOLPIDEM|ZOLPIDEM CIV|Zolpidem";"Small molecule";"4.0";"307.40";"59";"354";"3.25";"37.61";"3";"0";"0";"3";"N";"0.74";"None";"5.39";"3.02";"3.01";"3";"MOL";"0";"23";"4";"0";"0";"307.1685";"-1.87";"NEUTRAL";"C19H21N3O";"Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1";"ZAFYATHCZYHLPB-UHFFFAOYSA-N"
"CHEMBL2103991";"BALAGLITAZONE";"BALAGLITAZONE|Balaglitazone|DRF-2593|NN-2344";"Small molecule";"3.0";"395.44";"2";"4";"2.41";"90.29";"7";"1";"0";"5";"N";"0.71";"6.62";"4.65";"2.38";"1.67";"3";"MOL";"0";"28";"7";"1";"0";"395.0940";"-0.82";"NEUTRAL";"C20H17N3O4S";"Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccccc2c1=O";"IETKPTYAGKZLKY-UHFFFAOYSA-N"
"CHEMBL3707248";"VALBENAZINE TOSYLATE";"INGREZZA|NBI-98854|VALBENAZINE DITOSYLATE|VALBENAZINE TOSILATE|VALBENAZINE TOSYLATE";"Small molecule";"4.0";"762.99";"";"";"3.56";"74.02";"6";"1";"0";"7";"N";"0.68";"None";"8.41";"3.65";"2.30";"1";"MOL";"0";"30";"6";"2";"0";"418.2832";"1.15";"NEUTRAL";"C38H54N2O10S2";"COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN1CC2.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1";"BXGKAGLZHGYAMW-TZYFFPFWSA-N"
"CHEMBL1088977";"ADEMETIONINE";"ADEMETIONINE|ADEMETIONINE DISULFATE DITOSYLATE|ADEMETIONINE DISULFATE TOSILATE|ADEMETIONINE DISULFATE TOSYLATE|ADEMETIONINE DISULPHATE TOSYLATE|ADEMETIONINE SULFATE TOSILATE|ADEMETIONINE TOSILATE SULFATE|ADEMETIONINE TOSILATE SULPHATE|ADENOSYLMETHIONINE|ADOMET|GUMBARAL|MOODPLUS|MSI-195|S-ADENOSYLMETHIONINE|S-AMET|SAM-E|SAME|SAMYR 200|TRANSMETIL|ZENTONIL";"Small molecule";"4.0";"398.45";"16";"71";"-3.26";"185.46";"11";"4";"1";"7";"N";"0.34";"1.71";"9.41";"-5.32";"-5.32";"2";"MOL";"0";"27";"11";"6";"2";"398.1372";"0.91";"ZWITTERION";"C15H22N6O5S";"C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O";"MEFKEPWMEQBLKI-AIRLBKTGSA-N"
"CHEMBL3544914";"TEZACAFTOR";"TEZACAFTOR|Tezacaftor|VX-661";"Small molecule";"4.0";"520.50";"3";"11";"3.40";"113.18";"7";"4";"1";"8";"N";"0.36";"11.54";"None";"4.03";"4.03";"3";"MOL";"0";"37";"8";"4";"1";"520.1821";"-0.94";"NEUTRAL";"C26H27F3N2O6";"CC(C)(CO)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)CO";"MJUVRTYWUMPBTR-MRXNPFEDSA-N"
"CHEMBL1200549";"RAPACURONIUM BROMIDE";"ORG 9487|ORG-9487|RAPACURONIUM BROMIDE|Raplon";"Small molecule";"4.0";"677.81";"1";"8";"6.91";"55.84";"5";"0";"2";"7";"N";"0.18";"None";"9.65";"2.32";"0.10";"0";"MOL";"0";"43";"6";"0";"2";"597.4626";"1.48";"BASE";"C37H61BrN2O4";"C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1.[Br-]";"LVQTUXZKLGXYIU-GWSNJHLMSA-M"
"CHEMBL4297302";"MK-0941";"MK-0941|MK0941";"Small molecule";"2.0";"556.62";"";"";"2.41";"132.64";"9";"2";"0";"9";"N";"0.50";"13.30";"1.17";"1.88";"1.88";"3";"MOL";"0";"32";"10";"2";"0";"460.1417";"-1.66";"NEUTRAL";"C22H28N4O9S2";"CCS(=O)(=O)c1ccc(Oc2cc(O[C@@H](C)CO)cc(C(=O)Nc3ccn(C)n3)c2)cn1.CS(=O)(=O)O";"PIDNRTWDGDJKSQ-UQKRIMTDSA-N"
"CHEMBL1788385";"TILBROQUINOL";"TILBROQUINOL";"Small molecule";"4.0";"238.08";"4";"23";"3.01";"33.12";"2";"1";"0";"0";"N";"0.76";"7.84";"4.46";"3.11";"2.97";"2";"MOL";"0";"13";"2";"1";"0";"236.9789";"-0.59";"NEUTRAL";"C10H8BrNO";"Cc1cc(Br)c(O)c2ncccc12";"JMOVFFLYGIQXMM-UHFFFAOYSA-N"
"CHEMBL3833316";"RIVIPANSEL SODIUM";"GMI-1070|PF-06460031-02|PF-0646003102|RIVIPANSEL SODIUM";"Small molecule";"2.0";"1535.37";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1446.3561";"None";"None";"C58H70N6Na4O31S3";"C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(=O)c3cc(=O)[nH]c(=O)[nH]3)C[C@@H](C(=O)NCCNC(=O)COCCOCC(=O)Nc3cc(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c34)C[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(=O)[O-])[C@H]2OC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O.[Na+].[Na+].[Na+].[Na+]";"QQDCIMVGFXSAJH-DJFGCAFRSA-J"
"CHEMBL4594350";"ADAGRASIB";"ADAGRASIB|KRAS G12C INHIBITOR MRTX849|MRTX-849|MRTX849";"Small molecule";"3.0";"604.13";"12";"80";"4.73";"88.83";"8";"0";"1";"7";"N";"0.36";"None";"8.46";"4.90";"3.80";"3";"MOL";"0";"43";"9";"0";"1";"603.2525";"-0.81";"NEUTRAL";"C32H35ClFN7O2";"C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N";"PEMUGDMSUDYLHU-ZEQRLZLVSA-N"
"CHEMBL1201265";"METHYLPREDNISOLONE HEMISUCCINATE";"METHYLPREDNISOLONE HEMISUCCINATE|METHYLPREDNISOLONE SUCCINATE";"Small molecule";"4.0";"474.55";"2";"19";"2.22";"138.20";"7";"3";"0";"6";"N";"0.50";"3.66";"None";"1.83";"-1.50";"0";"MOL";"0";"34";"8";"3";"0";"474.2254";"1.95";"ACID";"C26H34O8";"C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)COC(=O)CCC(=O)O)[C@@]2(C)C=CC(=O)C=C12";"IMBXEJJVJRTNOW-XYMSELFBSA-N"
"CHEMBL1189679";"PALONOSETRON";"(-)-PALONOSETRON|Aurothioglucose|NSC-743769|PALONOSETRON|PALONOSETRON, (3AS, 3S)-";"Small molecule";"4.0";"296.41";"16";"77";"2.66";"23.55";"2";"0";"0";"1";"Y";"0.80";"None";"7.97";"2.55";"1.87";"1";"MOL";"0";"22";"3";"0";"0";"296.1889";"0.12";"NEUTRAL";"C19H24N2O";"O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2";"CPZBLNMUGSZIPR-NVXWUHKLSA-N"
"CHEMBL4297464";"CXL-1020";"CXL-1020";"Small molecule";"2.0";"251.28";"";"";"-0.24";"100.54";"5";"2";"0";"3";"N";"0.72";"8.38";"None";"-0.58";"-0.60";"1";"MOL";"0";"15";"6";"2";"0";"250.9922";"-0.89";"NEUTRAL";"C7H9NO5S2";"CS(=O)(=O)c1ccccc1S(=O)(=O)NO";"RZRWBKKAFHXNEQ-UHFFFAOYSA-N"
"CHEMBL4297600";"RELDESEMTIV";"CK-2127107|RELDESEMTIV";"Small molecule";"3.0";"384.39";"5";"40";"2.38";"98.72";"6";"2";"0";"6";"N";"0.68";"None";"3.28";"1.57";"1.57";"3";"MOL";"0";"28";"7";"3";"0";"384.1510";"-0.99";"NEUTRAL";"C19H18F2N6O";"NC(=O)c1ccn(-c2cnc(NC[C@]3(c4ncccc4F)C[C@H](F)C3)nc2)c1";"MQXWPWOCXGARRK-HJGJAMNPSA-N"
"CHEMBL4297370";"CRS-3123";"CRS-3123|CRS3123|REP-3123|REP3123";"Small molecule";"2.0";"513.26";"9";"10";"5.03";"66.15";"5";"3";"2";"6";"N";"0.41";"10.30";"8.42";"4.42";"3.48";"3";"MOL";"0";"27";"5";"3";"2";"510.9565";"-0.78";"NEUTRAL";"C19H19Br2N3O2S";"O=c1cc(NCCCN[C@@H]2CCOc3c(Br)cc(Br)cc32)[nH]c2ccsc12";"NNTYBKTXMKBRFA-CQSZACIVSA-N"
"CHEMBL1213553";"CHLORPROGUANIL";"CHLORPROGUANIL|PROGUANIL HYDROCHLORIDE RELATED COMPOUND F";"Small molecule";"3.0";"288.18";"1";"2";"2.86";"83.79";"2";"5";"0";"2";"N";"0.43";"None";"10.00";"2.99";"0.31";"1";"MOL";"0";"18";"5";"5";"0";"287.0705";"-1.04";"BASE";"C11H15Cl2N5";"CC(C)NC(=N)NC(=N)Nc1ccc(Cl)c(Cl)c1";"ISZNZKHCRKXXAU-UHFFFAOYSA-N"
"CHEMBL3621969";"FIPAXALPARANT";"CZN-001|CZN001|FIPAXALPARANT|HZN-825|SAR-100842";"Small molecule";"2.0";"445.52";"2";"3";"3.98";"84.86";"4";"2";"0";"8";"N";"0.55";"3.20";"None";"5.08";"1.63";"3";"MOL";"0";"33";"6";"2";"0";"445.1889";"-0.55";"ACID";"C27H27NO5";"COc1ccc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)cc1OCCc1cccc(C)c1";"SOJDTNUCCXWTMG-UHFFFAOYSA-N"
"CHEMBL3989868";"TUCATINIB";"ARRY-380|IRBINITINIB|ONT-380|TUCATINIB|TUKYSA";"Small molecule";"4.0";"480.53";"294";"303";"5.09";"110.85";"10";"2";"1";"5";"N";"0.36";"None";"4.57";"5.25";"5.25";"5";"MOL";"0";"36";"10";"2";"1";"480.2022";"-1.03";"NEUTRAL";"C26H24N8O2";"Cc1cc(Nc2ncnc3ccc(NC4=NC(C)(C)CO4)cc23)ccc1Oc1ccn2ncnc2c1";"SDEAXTCZPQIFQM-UHFFFAOYSA-N"
"CHEMBL45305";"BEFIRADOL";"BEFIRADOL|Befiradol|F-13640|F13640|NLX-112";"Small molecule";"2.0";"393.87";"12";"27";"3.92";"45.23";"3";"1";"0";"5";"N";"0.84";"None";"7.30";"2.89";"2.64";"2";"MOL";"0";"27";"4";"1";"0";"393.1419";"-1.80";"NEUTRAL";"C20H22ClF2N3O";"Cc1ccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1";"PKZXLMVXBZICTF-UHFFFAOYSA-N"
"CHEMBL3585580";"LOBEGLITAZONE";"LOBEGLITAZONE|Lobeglitazone";"Small molecule";"3.0";"480.55";"2";"2";"3.69";"102.88";"9";"1";"0";"10";"N";"0.47";"6.62";"4.64";"4.31";"3.48";"3";"MOL";"0";"34";"9";"1";"0";"480.1467";"-0.73";"NEUTRAL";"C24H24N4O5S";"COc1ccc(Oc2cc(N(C)CCOc3ccc(CC4SC(=O)NC4=O)cc3)ncn2)cc1";"CHHXEZSCHQVSRE-UHFFFAOYSA-N"
"CHEMBL1614";"DESLANOSIDE";"Cedilanid-D|DEACETYLANATOSIDE C|DESACETYL-LANATOSIDE C|DESLANOSIDE|Deslanoside";"Small molecule";"4.0";"943.09";"9";"25";"0.04";"282.21";"19";"9";"3";"10";"N";"0.10";"7.15";"None";"0.60";"0.15";"0";"MOL";"0";"66";"19";"9";"3";"942.4824";"2.19";"NEUTRAL";"C47H74O19";"C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3C[C@@H](O)[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1";"OBATZBGFDSVCJD-LALPQLPRSA-N"
"CHEMBL4594453";"TENOFOVIR DISOPROXIL ASPARTATE";"BIS-POC-PMPA ASPARTATE|CKD-390|GS 4331 ASPARTATE|TENOFOVIR DISOPROXIL ASPARTATE";"Small molecule";"3.0";"652.55";"";"";"3.04";"185.44";"15";"1";"2";"13";"N";"0.23";"None";"3.74";"2.65";"2.65";"2";"MOL";"0";"35";"15";"2";"2";"519.1730";"-0.16";"NEUTRAL";"C23H37N6O14P";"CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C.N[C@@H](CC(=O)O)C(=O)O";"CCIDLBRRXVNEDK-KJTVYDLOSA-N"
"CHEMBL2364607";"COBIMETINIB FUMARATE";"COBIMETINIB FUMARATE|COBIMETINIB HEMIFUMARATE|COTELLIC|GDC-0973 HEMIFUMARATE|XL-518 HEMIFUMARATE";"Small molecule";"4.0";"1178.70";"";"";"3.78";"64.60";"4";"3";"1";"4";"N";"0.53";"13.37";"9.76";"5.04";"2.73";"2";"MOL";"0";"30";"5";"3";"1";"531.0631";"-0.86";"BASE";"C46H46F6I2N6O8";"O=C(O)/C=C/C(=O)O.O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1.O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1";"RESIMIUSNACMNW-BXRWSSRYSA-N"
"CHEMBL515387";"GOSOGLIPTIN";"GOSOGLIPTIN|PF-00734200|PF-734,200|PF-734200";"Small molecule";"3.0";"366.42";"28";"74";"0.20";"64.60";"6";"1";"0";"3";"N";"0.82";"None";"9.38";"0.40";"-1.56";"1";"MOL";"0";"26";"7";"1";"0";"366.1980";"-1.04";"BASE";"C17H24F2N6O";"O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CCC(F)(F)C1";"QWEWGXUTRTXFRF-KBPBESRZSA-N"
"CHEMBL2105699";"ATOPAXAR HYDROBROMIDE";"ATOPAXAR HYDROBROMIDE|E-5555 HBR|E5555|E5555 HBR|ER-172594-06";"Small molecule";"2.0";"608.55";"2";"3";"4.79";"84.32";"7";"1";"1";"9";"N";"0.47";"13.29";"6.61";"4.23";"4.17";"2";"MOL";"0";"38";"8";"1";"1";"527.2795";"-0.67";"NEUTRAL";"C29H39BrFN3O5";"Br.CCOc1cc2c(c(F)c1OCC)C(=N)N(CC(=O)c1cc(N3CCOCC3)c(OC)c(C(C)(C)C)c1)C2";"UNMBLVOFOAGGCG-UHFFFAOYSA-N"
"CHEMBL3707246";"OZANIMOD HYDROCHLORIDE";"OZANIMOD HYDROCHLORIDE|RPC-1063 HCL|RPC1063 HCL|ZEPOSIA";"Small molecule";"4.0";"440.93";"";"";"3.63";"104.20";"7";"2";"0";"7";"N";"0.62";"None";"8.96";"3.96";"2.39";"3";"MOL";"0";"30";"7";"2";"0";"404.1848";"-1.07";"BASE";"C23H25ClN4O3";"CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCO)no2)cc1C#N.Cl";"HAOOCAKHSFYDBU-BDQAORGHSA-N"
"CHEMBL339427";"TUBOCURARINE";"D-TUBOCURARINE|TUBOCURARINE|TUBOCURARINE CATION|TUBOCURARINE ION|Tubocurarine";"Small molecule";"4.0";"609.74";"12";"16";"6.70";"80.62";"7";"2";"2";"2";"N";"0.24";"8.54";"7.98";"3.23";"2.32";"4";"MOL";"0";"45";"8";"2";"2";"609.2959";"2.26";"NEUTRAL";"C37H41N2O6+";"COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C";"JFJZZMVDLULRGK-URLMMPGGSA-O"
"CHEMBL2110580";"BERUBICIN";"BERUBICIN";"Small molecule";"2.0";"633.65";"";"";"2.23";"195.07";"12";"5";"2";"8";"N";"0.18";"7.99";"9.01";"2.87";"2.50";"3";"MOL";"0";"46";"12";"6";"3";"633.2210";"1.50";"BASE";"C34H35NO11";"COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](OCc2ccccc2)[C@H](C)O1";"FIGNGSHKNAHTSH-JJMFXPFOSA-N"
"CHEMBL1828820";"ARTEFENOMEL";"ARTEFENOMEL|Artefenomel|OZ-439|OZ439";"Small molecule";"2.0";"469.62";"16";"62";"4.88";"49.39";"6";"0";"0";"5";"N";"0.57";"None";"6.71";"5.44";"5.36";"1";"MOL";"0";"34";"6";"0";"0";"469.2828";"0.18";"NEUTRAL";"C28H39NO5";"c1cc([C@H]2CC[C@]3(CC2)OO[C@]2(O3)C3CC4CC(C3)CC2C4)ccc1OCCN1CCOCC1";"XLCNVWUKICLURR-NTNLSYPKSA-N"
"CHEMBL1206";"ETHOPROPAZINE";"Ethopropazine|PROFENAMINE|Parsidol";"Small molecule";"4.0";"312.48";"19";"36";"5.02";"6.48";"3";"0";"1";"5";"N";"0.77";"None";"9.60";"5.00";"2.82";"2";"MOL";"0";"22";"2";"0";"1";"312.1660";"-1.11";"BASE";"C19H24N2S";"CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21";"CDOZDBSBBXSXLB-UHFFFAOYSA-N"
"CHEMBL2096650";"SODIUM THIOSULFATE";"Ametox|DB-020|E-539|E539|INS NO.539|INS-539|NATRII THIOSULFAS|NSC-45624|SODIUM HYPOSULFITE|SODIUM THIOSULFATE|SODIUM THIOSULFATE ANHYDROUS|SODIUM THIOSULFATE HYDRATE|SODIUM THIOSULFATE PENTAHYDRATE|SODIUM THIOSULFATE, ANHYDROUS|SODIUM THIOSULPHATE ANHYDROUS|SODIUM THIOSULPHATE, ANHYDROUS|Sodothiol|Sulfothiorine|THIOSULFURIC ACID, DISODIUM SALT";"Small molecule";"4.0";"248.19";"";"";"-0.32";"57.53";"2";"2";"0";"0";"Y";"0.45";"2.70";"None";"0.05";"-2.38";"0";"MOL";"0";"5";"3";"2";"0";"113.9445";"-0.15";"ACID";"H10Na2O8S2";"O.O.O.O.O.O=S([O-])([O-])=S.[Na+].[Na+]";"PODWXQQNRWNDGD-UHFFFAOYSA-L"
"CHEMBL41355";"EZOGABINE";"AWD-21360|AWD21-360|D-23129|EZOGABINE|GKE-841|GW-582892X|GW582892X|POTIGA|RETIGABINE|TROBALT|WAY-143841";"Small molecule";"4.0";"303.34";"30";"177";"3.59";"76.38";"4";"3";"0";"5";"N";"0.74";"13.60";"3.99";"2.70";"2.70";"2";"MOL";"0";"22";"5";"4";"0";"303.1383";"-1.58";"NEUTRAL";"C16H18FN3O2";"CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N";"PCOBBVZJEWWZFR-UHFFFAOYSA-N"
"CHEMBL1200930";"RABEPRAZOLE SODIUM";"ACIPHEX SPRINKLE|Aciphex|E-3810|E-3810 SODIUM|IDIAZOLE|LY-307640|LY-307640 SODIUM|LY307640 SODIUM|NSC-759270|PARIET|RABEPRAZOLE NA|RABEPRAZOLE SODIUM|RABEPRAZOLE SODIUM SALT|SODIUM RABEPRAZOLE";"Small molecule";"4.0";"381.43";"29";"61";"2.99";"83.09";"5";"1";"0";"8";"N";"0.49";"9.35";"4.24";"2.09";"2.09";"3";"MOL";"0";"25";"6";"1";"0";"359.1304";"-0.57";"NEUTRAL";"C18H20N3NaO3S";"COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[n-]2)c1C.[Na+]";"KRCQSTCYZUOBHN-UHFFFAOYSA-N"
"CHEMBL31574";"FISETIN";"5-DESOXYQUERCETIN|C.I. 75620|C.I. NATURAL BROWN 1|FISETIN|FISIDENOLON 1521|NSC-407010|NSC-656275";"Small molecule";"2.0";"286.24";"193";"464";"2.28";"111.13";"6";"4";"0";"1";"N";"0.51";"6.32";"None";"1.81";"0.70";"3";"MOL";"0";"21";"6";"4";"0";"286.0477";"1.33";"ACID";"C15H10O6";"O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12";"XHEFDIBZLJXQHF-UHFFFAOYSA-N"
"CHEMBL374385";"NCX-4016";"NCX-4016|NITROASPIRIN";"Small molecule";"2.0";"331.28";"4";"6";"2.54";"104.97";"7";"0";"0";"6";"N";"0.35";"None";"None";"3.17";"3.17";"2";"MOL";"0";"24";"8";"0";"0";"331.0692";"-0.60";"NEUTRAL";"C16H13NO7";"CC(=O)Oc1ccccc1C(=O)Oc1cccc(CO[N+](=O)[O-])c1";"IOJUJUOXKXMJNF-UHFFFAOYSA-N"
"CHEMBL1364144";"METHYLPREDNISOLONE ACETATE";"DEPO-MEDRONE|DepMedalone|Depo-medrol|M-PREDROL|MEDROL|MEDROL ACETATE|METHYL PREDNISOLONE ACETATE|METHYLPREDNISOLONE 21-ACETATE|METHYLPREDNISOLONE ACETATE|NEO-MEDRONE|NSC-48985";"Small molecule";"4.0";"416.51";"19";"22";"2.37";"100.90";"6";"2";"0";"3";"N";"0.69";"12.61";"None";"2.00";"2.00";"0";"MOL";"0";"30";"6";"2";"0";"416.2199";"2.33";"NEUTRAL";"C24H32O6";"CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C";"PLBHSZGDDKCEHR-LFYFAGGJSA-N"
"CHEMBL121663";"DEQUALINIUM CHLORIDE";"BAQD 10|BAQD-10|DECAMINE|DEKAMIN|DEQUACETS|DEQUADIN|DEQUALINIUM CHLORIDE|DEQUALINIUM DICHLORIDE|FLUOMIZIN|GNF-PF-5483|LABOSEPT|NORDMAN|NSC-166454";"Small molecule";"4.0";"527.58";"108";"192";"6.17";"59.80";"2";"2";"1";"11";"N";"0.21";"None";"None";"-3.59";"-3.59";"4";"MOL";"0";"34";"4";"4";"1";"456.3242";"-0.05";"NEUTRAL";"C30H40Cl2N4";"Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21.[Cl-].[Cl-]";"LTNZEXKYNRNOGT-UHFFFAOYSA-N"
"CHEMBL1401";"NITAZOXANIDE";"Alinia|NITAZOXANIDE|NSC-697855|NSC-760057|PH 5776|PH-5776";"Small molecule";"4.0";"307.29";"225";"909";"2.23";"111.43";"7";"1";"0";"4";"N";"0.40";"10.62";"None";"2.12";"2.12";"2";"MOL";"0";"21";"8";"1";"0";"307.0263";"-1.77";"NEUTRAL";"C12H9N3O5S";"CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1";"YQNQNVDNTFHQSW-UHFFFAOYSA-N"
"CHEMBL772";"RESERPINE";"APOPLON|ENT-50146|HISERPIA|NSC-237659|NSC-59272|RESERPINE|RESERPINUM|Rau-Sed|Reserpine|SERPALAN|SERPANRAY|SERPATE|SERPIVITE|Sandril|Serpasil";"Small molecule";"4.0";"608.69";"280";"996";"4.17";"117.78";"10";"1";"1";"8";"N";"0.37";"None";"7.02";"3.53";"3.38";"3";"MOL";"0";"44";"11";"1";"2";"608.2734";"0.93";"NEUTRAL";"C33H40N2O9";"COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC";"QEVHRUUCFGRFIF-MDEJGZGSSA-N"
"CHEMBL190461";"CANNABIDIOL";"(-)-CANNABIDIOL|(-)-CBD|(-)-TRANS-CANNABIDIOL|.DELTA.1(2)-TRANS-CANNABIDIOL|BTX-1204|BTX-1503|CANNABIDIOL|CANNABIDIOL SOLUTION|CARDIOLRX|CBD|EPIDIOLEX|GWP-42003|GWP-42003-P|GWP42003|GWP42003-P";"Small molecule";"4.0";"314.47";"114";"360";"5.85";"40.46";"2";"2";"1";"6";"N";"0.51";"9.13";"None";"6.33";"6.32";"1";"MOL";"0";"23";"2";"2";"1";"314.2246";"1.98";"NEUTRAL";"C21H30O2";"C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O";"QHMBSVQNZZTUGM-ZWKOTPCHSA-N"
"CHEMBL960";"LEFLUNOMIDE";"Arava|HWA-486|L04AA13|LEFLUNOMIDE|LEFLUNOMIDE MEDAC|LEFLUNOMIDE RATIOPHARM|LEFLUNOMIDE TEVA|LEFLUNOMIDE WINTHROP|NSC-677411|NSC-759864|REPSO|SU-101|SU101|SULOL";"Small molecule";"4.0";"270.21";"206";"1236";"3.25";"55.13";"3";"1";"0";"2";"N";"0.91";"13.72";"None";"2.51";"2.51";"2";"MOL";"0";"19";"4";"1";"0";"270.0616";"-2.04";"NEUTRAL";"C12H9F3N2O2";"Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1";"VHOGYURTWQBHIL-UHFFFAOYSA-N"
"CHEMBL462019";"TROFOSFAMIDE";"A-4828|NSC-109723|TROFOSFAMIDE|TROPHOSPHAMIDE|Z-4828";"Small molecule";"3.0";"323.59";"4";"4";"2.84";"32.78";"2";"0";"0";"7";"N";"0.53";"None";"0.15";"0.98";"0.98";"0";"MOL";"0";"17";"4";"0";"0";"322.0171";"-0.35";"NEUTRAL";"C9H18Cl3N2O2P";"O=P1(N(CCCl)CCCl)OCCCN1CCCl";"UMKFEPPTGMDVMI-UHFFFAOYSA-N"
"CHEMBL1263";"SALMETEROL";"BEGLAN|CRYOGENINE|GR 33343 X|GR-33343-X|GR-33343X|NEOVENT|NSC-272693|SALMATEROL|SALMETEROL|SEREVENT|SN408D|SOLTEL|Salmeterol|Serevent|VERTINE";"Small molecule";"4.0";"415.57";"71";"394";"4.11";"81.95";"5";"4";"0";"16";"N";"0.31";"10.12";"9.40";"3.61";"1.95";"2";"MOL";"0";"30";"5";"4";"0";"415.2723";"0.20";"BASE";"C25H37NO4";"OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O";"GIIZNNXWQWCKIB-UHFFFAOYSA-N"
"CHEMBL155572";"2-(AMINOMETHYL)PHENOL";"2-(AMINOMETHYL)PHENOL|2-Aminomethyl-Phenol";"Small molecule";"2.0";"123.15";"2";"2";"0.85";"46.25";"2";"2";"0";"1";"Y";"0.58";"8.32";"10.18";"-0.15";"-0.99";"1";"MOL";"0";"9";"2";"3";"0";"123.0684";"0.41";"BASE";"C7H9NO";"NCc1ccccc1O";"KPRZOPQOBJRYSW-UHFFFAOYSA-N"
"CHEMBL1233";"CARISOPRODOL";"CARISOMA|CARISOPRODOL|CARISOPRODOL CIV|Carisoprodol|NSC-172124|Rela|Soma";"Small molecule";"4.0";"260.33";"44";"107";"2.02";"90.65";"4";"2";"0";"7";"N";"0.73";"None";"None";"1.92";"1.92";"0";"MOL";"0";"18";"6";"3";"0";"260.1736";"0.01";"NEUTRAL";"C12H24N2O4";"CCCC(C)(COC(N)=O)COC(=O)NC(C)C";"OFZCIYFFPZCNJE-UHFFFAOYSA-N"
"CHEMBL167150";"TRICHLORFON";"BAY-A 9826|BAYER L 1359|BAYER-L-1359|BILARCIL|DETF|ENT-19,763|METRIFONATE|METRIFONATUM|METRIPHONATE|NSC-8923|TRICHLORFON|TRICHLOROFON|TRICLORFON|WEC-50";"Small molecule";"4.0";"257.44";"25";"107";"2.16";"55.76";"4";"1";"0";"3";"N";"0.62";"10.12";"None";"1.14";"1.14";"0";"MOL";"0";"12";"4";"1";"0";"255.9226";"0.15";"NEUTRAL";"C4H8Cl3O4P";"COP(=O)(OC)C(O)C(Cl)(Cl)Cl";"NFACJZMKEDPNKN-UHFFFAOYSA-N"
"CHEMBL4301162";"SERDEXMETHYLPHENIDATE";"SERDEXMETHYLPHENIDATE";"Small molecule";"4.0";"500.53";"";"";"1.05";"146.35";"7";"3";"1";"9";"N";"0.34";"2.56";"None";"-2.69";"-2.92";"2";"MOL";"0";"36";"11";"3";"2";"500.2027";"-0.01";"ACID";"C25H30N3O8+";"COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1C(=O)OC[n+]1cccc(C(=O)N[C@@H](CO)C(=O)O)c1";"UBZPNQRBUOBBLN-PWRODBHTSA-O"
"CHEMBL279260";"RAFABEGRON";"AD-9677|AJ-9677|Rafabegron|TAK-677";"Small molecule";"2.0";"402.88";"3";"8";"3.54";"94.58";"4";"4";"0";"9";"N";"0.44";"3.57";"9.85";"0.88";"0.88";"3";"MOL";"0";"28";"6";"4";"0";"402.1346";"-0.62";"ZWITTERION";"C21H23ClN2O4";"C[C@H](Cc1c[nH]c2c(OCC(=O)O)cccc12)NC[C@H](O)c1cccc(Cl)c1";"FHEYFIGWYQJVDR-ACJLOTCBSA-N"
"CHEMBL301829";"CP-195543";"CP-195,543|CP-195543";"Small molecule";"2.0";"428.41";"3";"10";"5.36";"66.76";"3";"2";"1";"4";"N";"0.59";"3.65";"None";"5.24";"1.91";"3";"MOL";"0";"31";"4";"2";"1";"428.1235";"0.37";"ACID";"C24H19F3O4";"O=C(O)c1ccc(C(F)(F)F)cc1-c1ccc2c(c1)OC[C@H](Cc1ccccc1)[C@H]2O";"NZQDWKCNBOELAI-KSFYIVLOSA-N"
"CHEMBL1200598";"DIETHYLSTILBESTROL DIPHOSPHATE";"DIETHYLSTILBESTROL DIPHOSPHATE|FOSFESTROL|Fosfestrol|Stilphostrol";"Small molecule";"4.0";"428.31";"5";"24";"4.36";"133.52";"4";"4";"0";"8";"N";"0.36";"1.49";"None";"3.89";"-2.33";"2";"MOL";"0";"28";"8";"4";"0";"428.0790";"0.27";"ACID";"C18H22O8P2";"CC/C(=C(/CC)c1ccc(OP(=O)(O)O)cc1)c1ccc(OP(=O)(O)O)cc1";"NLORYLAYLIXTID-ISLYRVAYSA-N"
"CHEMBL304383";"SARCOSINE";"Methylamino-Acetic Acid|SARCOSINE";"Small molecule";"2.0";"89.09";"11";"20";"-0.71";"49.33";"2";"2";"0";"2";"Y";"0.47";"2.06";"10.35";"-3.19";"-3.19";"0";"MOL";"0";"6";"3";"2";"0";"89.0477";"0.52";"ZWITTERION";"C3H7NO2";"CNCC(=O)O";"FSYKKLYZXJSNPZ-UHFFFAOYSA-N"
"CHEMBL1725730";"LEVOMEPROMAZINE MALEATE";"HIRNAMIN|LEVINAN|LEVOMEPROMAZINE HYDROGEN MALEATE|LEVOMEPROMAZINE MALEATE|LEVOMEPROMAZINUM|MILEZIN|MINOZINAN|NEURACTIL|NEUROCIL|Nozinan|SOFMIN|Tisercin|VERACTIL";"Small molecule";"4.0";"444.55";"9";"20";"4.50";"15.71";"4";"0";"0";"5";"N";"0.80";"None";"9.42";"4.25";"2.24";"2";"MOL";"0";"23";"3";"0";"0";"328.1609";"-1.00";"BASE";"C23H28N2O5S";"COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2.O=C(O)/C=C\C(=O)O";"IFLZPECPTYCEBR-VIEYUMQNSA-N"
"CHEMBL2107495";"TEMAFLOXACIN HYDROCHLORIDE";"ABBOTT-62254|Omnifiox|TEFLOX|TEFLOX 400|TEMAFLOXACIN HCL|TEMAFLOXACIN HYDROCHLORIDE";"Small molecule";"4.0";"453.85";"";"";"2.90";"74.57";"5";"2";"0";"3";"N";"0.69";"5.41";"8.76";"1.06";"1.06";"3";"MOL";"0";"30";"6";"2";"0";"417.1300";"-0.78";"ZWITTERION";"C21H19ClF3N3O3";"CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1.Cl";"DDVJEYDLTXRYAJ-UHFFFAOYSA-N"
"CHEMBL4650355";"GOZETOTIDE ALF-18";"(AL18F)PSMA-HBED|18F-PSMA|18F-PSMA-11|AL(18F)PSMA-11|GOZETOTIDE ALF-18|PSMA-HBED-CC ALF-18";"Small molecule";"2.0";"989.97";"";"";"1.55";"370.07";"13";"12";"3";"35";"N";"0.04";"0.85";"10.08";"1.21";"-18.14";"2";"MOL";"0";"67";"23";"12";"3";"946.4171";"-0.15";"ZWITTERION";"C44H60AlFN6O17";"O=C([O-])CN(CCN(CC(=O)[O-])Cc1cc(CCC(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)ccc1O)Cc1cc(CCC(=O)O)ccc1O.[18F-].[Al+3]";"XIWCYNLURQSGJS-OECGVUFTSA-K"
"CHEMBL569713";"SCOPOLAMINE";"Isoptpo Hyoscine|SCOPOLAMINE|TRANSDERM SCOP";"Small molecule";"4.0";"303.36";"3";"8";"0.92";"62.30";"5";"1";"0";"4";"N";"0.66";"None";"6.95";"0.89";"0.76";"1";"MOL";"0";"22";"5";"1";"0";"303.1471";"1.36";"NEUTRAL";"C17H21NO4";"CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12";"STECJAGHUSJQJN-FWXGHANASA-N"
"CHEMBL4297622";"ROVATIRELIN";"KPS-0373|ROVATIRELIN|S-0373";"Small molecule";"3.0";"366.44";"";"";"0.68";"100.63";"6";"2";"0";"5";"N";"0.80";"11.40";"2.46";"0.02";"0.02";"1";"MOL";"0";"25";"8";"2";"0";"366.1362";"-0.82";"NEUTRAL";"C16H22N4O4S";"C[C@@H]1OC(=O)N[C@@H]1C(=O)N[C@@H](Cc1cscn1)C(=O)N1CCC[C@H]1C";"WTXWDXWZGJGIHV-URBCHYCLSA-N"
"CHEMBL1201264";"METHANTHELINE";"METHANTHELINE|METHANTHELINE CATION|METHANTHELINE ION|METHANTHELINIUM|Methantheline";"Small molecule";"4.0";"340.44";"9";"10";"3.95";"35.53";"3";"0";"0";"6";"N";"0.59";"None";"None";"-0.47";"-0.47";"2";"MOL";"0";"25";"4";"0";"0";"340.1907";"-0.03";"NEUTRAL";"C21H26NO3+";"CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21";"GZHFODJQISUKAY-UHFFFAOYSA-N"
"CHEMBL3545280";"EFATUTAZONE";"EFATUTAZONE|INOLITAZONE";"Small molecule";"2.0";"502.60";"4";"8";"5.04";"108.47";"8";"2";"2";"7";"N";"0.34";"7.61";"4.67";"4.80";"4.59";"4";"MOL";"0";"36";"8";"3";"2";"502.1675";"-0.71";"NEUTRAL";"C27H26N4O4S";"Cc1cc(Oc2ccc3nc(COc4ccc(CC5SC(=O)NC5=O)cc4)n(C)c3c2)cc(C)c1N";"JCYNMRJCUYVDBC-UHFFFAOYSA-N"
"CHEMBL1801800";"METABROMSALAN";"METABROMSALAN|NSC-526280";"Small molecule";"4.0";"371.03";"13";"18";"4.17";"49.33";"2";"2";"0";"2";"N";"0.83";"6.16";"None";"4.30";"3.09";"2";"MOL";"0";"18";"3";"2";"0";"368.9000";"-1.03";"ACID";"C13H9Br2NO2";"O=C(Nc1ccccc1)c1cc(Br)cc(Br)c1O";"YALKQBRWLMDVSA-UHFFFAOYSA-N"
"CHEMBL3137336";"UPROSERTIB";"AKT INHIBITOR GSK-2141795|AKT INHIBITOR GSK2141795|GSK-2141795|GSK-2141795C|GSK2141795|GSK2141795C|UPROSERTIB|Uprosertib";"Small molecule";"2.0";"429.25";"288";"318";"3.56";"86.08";"5";"2";"0";"6";"N";"0.63";"None";"9.02";"2.59";"0.97";"3";"MOL";"0";"28";"6";"3";"0";"428.0618";"-1.33";"BASE";"C18H16Cl2F2N4O2";"Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)oc1Cl";"AXTAPYRUEKNRBA-JTQLQIEISA-N"
"CHEMBL53904";"ZUCLOPENTHIXOL";"CLOPENTHIXOL CIS(Z)-FORM|CLOPIXOL|Clopenthixol|ZUCLOPENTHIXOL";"Small molecule";"3.0";"400.98";"20";"51";"4.24";"26.71";"4";"1";"0";"5";"N";"0.69";"None";"8.03";"4.22";"3.50";"2";"MOL";"0";"27";"3";"1";"0";"400.1376";"-0.72";"NEUTRAL";"C22H25ClN2OS";"OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1";"WFPIAZLQTJBIFN-DVZOWYKESA-N"
"CHEMBL2103872";"CEFTOLOZANE";"CEFTOLOZANE|CXA-101|CXA-101 FREE BASE|FR-264205";"Small molecule";"4.0";"666.70";"6";"317";"-3.90";"302.21";"16";"7";"3";"12";"N";"0.05";"2.69";"9.14";"-8.07";"-7.80";"2";"MOL";"0";"45";"20";"10";"3";"666.1751";"-0.32";"ZWITTERION";"C23H30N12O8S2";"Cn1c(N)c(NC(=O)NCCN)c[n+]1CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3nsc(N)n3)[C@H]2SC1";"JHFNIHVVXRKLEF-DCZLAGFPSA-N"
"CHEMBL4297214";"PRALICIGUAT";"IW-1973|PRALICIGUAT";"Small molecule";"2.0";"534.37";"";"";"4.59";"101.89";"8";"2";"1";"7";"N";"0.33";"7.64";"0.82";"4.78";"4.58";"4";"MOL";"0";"37";"8";"2";"1";"534.1050";"-1.41";"NEUTRAL";"C21H14F8N6O2";"OC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F";"CYSJNTQNMDWAJV-UHFFFAOYSA-N"
"CHEMBL1829174";"FASIGLIFAM";"FASIGLIFAM|FASIGLIFAM HEMIHYDRATE|FASIGLIFAM HYDRATE|TAK-875|TAK-875 ANHYDROUS|TAK875";"Small molecule";"3.0";"524.64";"53";"318";"5.31";"99.13";"6";"1";"2";"11";"N";"0.34";"3.76";"None";"4.17";"0.89";"3";"MOL";"0";"37";"7";"1";"2";"524.1869";"-0.01";"ACID";"C29H32O7S";"Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1";"BZCALJIHZVNMGJ-HSZRJFAPSA-N"
"CHEMBL2103799";"COBIPROSTONE";"COBIPROSTONE|Cobiprostone|RU-8811|SPI-8811";"Small molecule";"2.0";"404.49";"";"";"4.56";"83.83";"4";"2";"0";"11";"N";"0.49";"4.30";"None";"4.85";"1.89";"0";"MOL";"0";"28";"5";"2";"0";"404.2374";"1.13";"ACID";"C21H34F2O5";"CC[C@H](C)CC(F)(F)[C@@]1(O)CC[C@H]2[C@@H](CC(=O)[C@@H]2CCCCCCC(=O)O)O1";"SDDSJMXGJNWMJY-BRHAQHMBSA-N"
"CHEMBL317052";"REGADENOSON";"Lexiscan|REGADENOSON MONOHYDRATE";"Small molecule";"4.0";"390.36";"9";"33";"-2.43";"186.46";"12";"5";"1";"4";"N";"0.32";"12.35";"1.53";"-2.25";"-2.25";"3";"MOL";"0";"28";"13";"6";"2";"390.1400";"-0.15";"NEUTRAL";"C15H18N8O5";"CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1";"LZPZPHGJDAGEJZ-AKAIJSEGSA-N"
"CHEMBL1201349";"HEXAFLUORENIUM";"HEXAFLUORENIUM CATION|HEXAFLUORENIUM ION|HEXAFLURONIUM|Hexafluorenium";"Small molecule";"4.0";"502.75";"";"";"8.24";"0.00";"0";"0";"2";"9";"N";"0.16";"None";"None";"-0.28";"-0.28";"4";"MOL";"0";"38";"2";"0";"2";"502.3337";"0.06";"NEUTRAL";"C36H42N2+2";"C[N+](C)(CCCCCC[N+](C)(C)C1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21";"HDZAQYPYABGTCL-UHFFFAOYSA-N"
"CHEMBL177";"AMIKACIN";"AMIKACIN|AMIKACINUM|Amikacin|Amikin|BAY 41-6551|LUKADIN|NSC-177001|POTENTOX";"Small molecule";"4.0";"585.61";"218";"3316";"-8.42";"331.94";"17";"13";"3";"10";"N";"0.11";"12.16";"9.61";"-8.58";"-15.10";"0";"MOL";"0";"40";"18";"17";"3";"585.2857";"1.58";"BASE";"C22H43N5O13";"NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O";"LKCWBDHBTVXHDL-RMDFUYIESA-N"
"CHEMBL1200425";"PARGYLINE HYDROCHLORIDE";"A-19120|Eutonyl|MO-911|NSC-43798|PARGYLINE HCL|PARGYLINE HYDROCHLORIDE";"Small molecule";"4.0";"195.69";"17";"33";"1.75";"3.24";"1";"0";"0";"3";"Y";"0.61";"None";"8.05";"2.14";"1.41";"1";"MOL";"0";"12";"1";"0";"0";"159.1048";"-1.41";"NEUTRAL";"C11H14ClN";"C#CCN(C)Cc1ccccc1.Cl";"BCXCABRDBBWWGY-UHFFFAOYSA-N"
"CHEMBL110458";"MIGALASTAT";"AT-1001, GR-181314A|GALAFOLD|MIGALASTAT";"Small molecule";"4.0";"163.17";"43";"99";"-2.97";"92.95";"5";"5";"0";"1";"N";"0.28";"12.91";"8.06";"-2.89";"-3.63";"0";"MOL";"0";"11";"5";"5";"0";"163.0845";"2.44";"NEUTRAL";"C6H13NO4";"OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O";"LXBIFEVIBLOUGU-DPYQTVNSSA-N"
"CHEMBL4740383";"ETRUMADENANT";"AB-928|AB928|ETRUMADENANT";"Small molecule";"2.0";"426.48";"3";"7";"2.84";"139.42";"9";"2";"0";"5";"N";"0.50";"13.94";"3.98";"3.67";"3.67";"4";"MOL";"0";"32";"9";"3";"0";"426.1917";"-1.26";"NEUTRAL";"C23H22N8O";"Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3cccc(C(C)(C)O)n3)nn2)nc(N)n1";"BUXIAWLTBSXYSW-UHFFFAOYSA-N"
"CHEMBL746";"NEDOCROMIL";"FPL 59002|FPL-59002|NEDOCROMIL|Nedocromil";"Small molecule";"4.0";"371.35";"13";"64";"2.48";"126.81";"6";"2";"0";"5";"N";"0.66";"2.06";"None";"2.50";"-4.52";"3";"MOL";"0";"27";"8";"2";"0";"371.1005";"-0.05";"ACID";"C19H17NO7";"CCCc1c2oc(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)n(CC)c12";"RQTOOFIXOKYGAN-UHFFFAOYSA-N"
"CHEMBL3989566";"METOPROLOL FUMARATE";"CGP 2175C|CGP-2175C|Lopressor|METOPROLOL FUMARATE|METOROS|METOROS LS";"Small molecule";"4.0";"650.81";"";"";"1.61";"50.72";"4";"2";"0";"9";"N";"0.71";"None";"9.67";"1.76";"-0.47";"1";"MOL";"0";"19";"4";"2";"0";"267.1834";"-0.38";"BASE";"C34H54N2O10";"COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1.O=C(O)/C=C/C(=O)O";"BRIPGNJWPCKDQZ-WXXKFALUSA-N"
"CHEMBL267225";"BOSWELLIC ACID";"BOSWELLIC ACID|Beta-Boswellic Acid";"Small molecule";"2.0";"456.71";"34";"57";"7.09";"57.53";"2";"2";"1";"1";"N";"0.41";"4.57";"None";"6.58";"3.83";"0";"MOL";"0";"33";"3";"2";"1";"456.3603";"3.18";"ACID";"C30H48O3";"C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12";"NBGQZFQREPIKMG-PONOSELZSA-N"
"CHEMBL4297656";"GLYCERYL TRIOLEATE";"GLYCERYL TRIOLEATE|TRIOLEIN";"Small molecule";"2.0";"885.45";"";"";"18.10";"78.90";"6";"0";"2";"50";"N";"0.03";"None";"None";"20.51";"20.51";"0";"MOL";"0";"63";"6";"0";"2";"884.7833";"0.38";"None";"C57H104O6";"CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC";"PHYFQTYBJUILEZ-IUPFWZBJSA-N"
"CHEMBL1750";"CLOFARABINE";"CLOFARABINE|Clolar|EVOLTRA|NSC-759857";"Small molecule";"4.0";"303.68";"33";"131";"-0.35";"119.31";"8";"3";"0";"2";"N";"0.65";"12.71";"2.20";"-0.29";"-0.29";"2";"MOL";"0";"20";"8";"4";"0";"303.0534";"0.63";"NEUTRAL";"C10H11ClFN5O3";"Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F";"WDDPHFBMKLOVOX-AYQXTPAHSA-N"
"CHEMBL108";"CARBAMAZEPINE";"ARBIL MR|BISTON|CARBAGEN SR|CARBAMAZEPINE|CARBAMAZEPINE ANHYDROUS|CARBAMAZEPINE EXTENDED RELEASE|CARBAMAZEPINUM|CARNEXIV|Carbatrol|EPIMAZ|EPIMAZ RET|Epitol|Equetro|FINLEPSIN|G-32883|GEIGY 32883|KARBAMAZEPIN|KARBELEX|NEUROTOL|NEUROTOP|NSC-169864|SIRTAL|SIRTAL RET|STAZEPINE|TEGRETAL|TEGRETOL CHEWTAB|TEGRETOL PROLONGED RELEASE|TEGRETOL-XR|TELESMIN|TERIL RET|TIMONIL|TIMONIL 200 RET|TIMONIL 400 RET|Tegretol|Tegretol XR|Teril";"Small molecule";"4.0";"236.27";"211";"3183";"3.39";"46.33";"1";"1";"0";"0";"N";"0.75";"None";"None";"2.77";"2.77";"2";"MOL";"0";"18";"3";"2";"0";"236.0950";"-0.13";"NEUTRAL";"C15H12N2O";"NC(=O)N1c2ccccc2C=Cc2ccccc21";"FFGPTBGBLSHEPO-UHFFFAOYSA-N"
"CHEMBL1380";"ABACAVIR";"ABACAVIR|AVACAVIR|Abacavir|Epzicom|NSC-742406|ZIAGEN|Ziagen";"Small molecule";"4.0";"286.34";"41";"256";"1.09";"101.88";"7";"3";"0";"4";"N";"0.73";"None";"5.80";"0.39";"0.38";"2";"MOL";"0";"21";"7";"4";"0";"286.1542";"0.03";"NEUTRAL";"C14H18N6O";"Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1";"MCGSCOLBFJQGHM-SCZZXKLOSA-N"
"CHEMBL726";"FLUPHENAZINE";"FLUPHENAZINE|Fluphenazine|NSC-62323|Permitil|Prolixin";"Small molecule";"4.0";"437.53";"187";"2387";"4.31";"29.95";"5";"1";"0";"6";"N";"0.73";"None";"7.81";"3.97";"3.41";"2";"MOL";"0";"30";"4";"1";"0";"437.1749";"-1.28";"NEUTRAL";"C22H26F3N3OS";"OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1";"PLDUPXSUYLZYBN-UHFFFAOYSA-N"
"CHEMBL1201774";"SAPROPTERIN";"6R-BH4|DAPROPTERIN|DAPROTERIN|R-THBP|SAPROPTERIN|TETRAHYDROBIOPTERIN";"Small molecule";"4.0";"241.25";"4";"22";"-1.70";"136.29";"7";"6";"1";"2";"N";"0.36";"7.82";"0.82";"-2.32";"-2.44";"1";"MOL";"0";"17";"8";"7";"1";"241.1175";"1.12";"NEUTRAL";"C9H15N5O3";"C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1";"FNKQXYHWGSIFBK-RPDRRWSUSA-N"
"CHEMBL969";"PRAZEPAM";"Centrax|DEMETRIN|NSC-277179|PRAZEPAM|PRAZEPAM CIV|W 4020|W-4020";"Small molecule";"4.0";"324.81";"10";"38";"3.93";"32.67";"2";"0";"0";"3";"N";"0.84";"None";"3.06";"3.86";"3.86";"2";"MOL";"0";"23";"3";"0";"0";"324.1029";"-0.77";"NEUTRAL";"C19H17ClN2O";"O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1";"MWQCHHACWWAQLJ-UHFFFAOYSA-N"
"CHEMBL1413";"CICLOPIROX";"CICLOPIROX|CYCLOPIROX|HOE 296B|HOE-296B|Loprox|PENLAC";"Small molecule";"4.0";"207.27";"143";"372";"2.44";"42.23";"3";"1";"0";"1";"Y";"0.72";"6.84";"None";"2.22";"1.56";"1";"MOL";"0";"15";"3";"1";"0";"207.1259";"0.30";"NEUTRAL";"C12H17NO2";"Cc1cc(C2CCCCC2)n(O)c(=O)c1";"SCKYRAXSEDYPSA-UHFFFAOYSA-N"
"CHEMBL16476";"PRONETALOL";"AY 6204 [AS HYDROCHLORIDE]|AY-6204 HCL|DL-PRONETHALOL|GNF-PF-2670|ICI 38174 [AS HYDROCHLORIDE]|INETOL|NAPHTHYLISOPROTERENOL|NETHALIDE|PRONETALOL|PRONETHALOL|Pronetalol";"Small molecule";"4.0";"229.32";"10";"29";"2.87";"32.26";"2";"2";"0";"4";"N";"0.84";"None";"9.57";"2.66";"0.53";"2";"MOL";"0";"17";"2";"2";"0";"229.1467";"-0.21";"BASE";"C15H19NO";"CC(C)NCC(O)c1ccc2ccccc2c1";"HRSANNODOVBCST-UHFFFAOYSA-N"
"CHEMBL1083390";"INTEPIRDINE";"GSK-742457|GSK742457|INTEPIRDINE|RVT-101|SB-742457";"Small molecule";"3.0";"353.45";"38";"1080";"2.48";"62.30";"5";"1";"0";"3";"N";"0.78";"None";"8.61";"2.66";"1.43";"3";"MOL";"0";"25";"5";"1";"0";"353.1198";"-1.33";"BASE";"C19H19N3O2S";"O=S(=O)(c1ccccc1)c1cnc2c(N3CCNCC3)cccc2c1";"JJZFWROHYSMCMU-UHFFFAOYSA-N"
"CHEMBL1200732";"AMCINONIDE";"AMCINONIDE|CL 34699|CL-34699|Cyclocort|NSC-758620";"Small molecule";"4.0";"502.58";"21";"70";"3.52";"99.13";"7";"1";"1";"3";"N";"0.59";"13.61";"None";"3.20";"3.20";"0";"MOL";"0";"36";"7";"1";"1";"502.2367";"2.02";"NEUTRAL";"C28H35FO7";"CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C";"ILKJAFIWWBXGDU-MOGDOJJUSA-N"
"CHEMBL1224";"ACRIVASTINE";"ACRIVASTINE|BENADRYL ALLGY RELIEF PLUS DECONGEST|BW 825C|BW-825C|SEMPREX";"Small molecule";"4.0";"348.45";"14";"39";"4.02";"53.43";"3";"1";"0";"6";"N";"0.80";"3.50";"8.63";"1.71";"1.69";"2";"MOL";"0";"26";"4";"1";"0";"348.1838";"-0.49";"ZWITTERION";"C22H24N2O2";"Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1";"PWACSDKDOHSSQD-IUTFFREVSA-N"
"CHEMBL282575";"ESTRADIOL BENZOATE";"BENZESTROFOL|BENZOGYNESTRYL|BENZTRONE|BETA-ESTRADIOL BENZOATE|DIFOLLICULIN|ESTRADIOL 3-BENZOATE|ESTRADIOL BENZOATE|ESTRADIOL MONOBENZOATE|Estradiol benzoate|FOLLIDRIN|NSC-9566|OESTRADIOL BENZOATE|PROGYNON B OLEOSO";"Small molecule";"4.0";"376.50";"133";"1130";"5.12";"46.53";"3";"1";"1";"2";"N";"0.58";"None";"None";"5.71";"5.71";"2";"MOL";"0";"28";"3";"1";"1";"376.2038";"1.19";"NEUTRAL";"C25H28O3";"C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2O";"UYIFTLBWAOGQBI-BZDYCCQFSA-N"
"CHEMBL481";"IRINOTECAN";"BIOTECAN|Camptosar|IRINOTECAN|Irinotecan|NSC-728073";"Small molecule";"4.0";"586.69";"217";"1320";"4.09";"114.20";"9";"1";"1";"4";"N";"0.36";"11.71";"9.47";"2.78";"0.72";"3";"MOL";"0";"43";"10";"1";"1";"586.2791";"0.26";"BASE";"C33H38N4O6";"CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC";"UWKQSNNFCGGAFS-XIFFEERXSA-N"
"CHEMBL1231052";"ARSENIC";"ARSENIC";"Small molecule";"4.0";"77.95";"3";"23";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"77.9451";"None";"None";"H3As";"[AsH3]";"RBFQJDQYXXHULB-UHFFFAOYSA-N"
"CHEMBL9194";"ATRASENTAN";"A-127722|ATRASENTAN";"Small molecule";"3.0";"510.63";"11";"43";"4.69";"88.54";"6";"1";"1";"12";"N";"0.44";"3.02";"8.17";"1.76";"1.71";"2";"MOL";"0";"37";"8";"1";"1";"510.2730";"-0.35";"ACID";"C29H38N2O6";"CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1";"MOTJMGVDPWRKOC-QPVYNBJUSA-N"
"CHEMBL1714";"KETAMINE HYDROCHLORIDE";"Anaket-V|CI-581|CL 369|CL-369|CN-52,372-2|CN-52372-2|CN-523722|KETAMINE (AS HYDROCHLORIDE)|KETAMINE HCL|KETAMINE HYDROCHLORIDE|KETAMINE HYDROCHLORIDE CIII|KETAMINI HYDROCHLORIDUM|Ketalar|Ketanest|Ketavet|SPECIAL K|VETALAR|Vetalar";"Small molecule";"4.0";"274.19";"2";"5";"2.90";"29.10";"2";"1";"0";"2";"Y";"0.86";"None";"7.16";"3.35";"3.15";"1";"MOL";"0";"16";"2";"1";"0";"237.0920";"0.02";"NEUTRAL";"C13H17Cl2NO";"CNC1(c2ccccc2Cl)CCCCC1=O.Cl";"VCMGMSHEPQENPE-UHFFFAOYSA-N"
"CHEMBL19299";"LOXOPROFEN";"LOXOPROFEN|LOXOPROFEN ACID|LOXOPROFEN SODIUM";"Small molecule";"3.0";"246.31";"120";"652";"2.79";"54.37";"2";"1";"0";"4";"N";"0.89";"4.19";"None";"3.35";"0.31";"1";"MOL";"0";"18";"3";"1";"0";"246.1256";"0.66";"ACID";"C15H18O3";"CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1";"YMBXTVYHTMGZDW-UHFFFAOYSA-N"
"CHEMBL1534";"RIBOFLAVIN";"BISULASE|C.I. 50900|C.I. FOOD YELLOW 15|E-101(III)|E-B2|E101|FREEDA|Flavaxin|INS NO. 101(I)|INS NO.101(III)|INS-101(III)|LACTO-FLAVIN|LACTOFLAVIN|NCI-0033298|NSC-33298|RIBOFLAVIN|RIBOFLAVIN (VIT B2)|RIBOFLAVIN TETRABUTYRATE|RIBOFLAVINUM|RUSSUPTERIDINE YELLOW III|Riboflavin|Riboflavine|VITAMIN B-2|VITAMIN B2|VITAMIN B2 (AS RIBOFLAVIN)|VITAMIN G|VITAMIN-B2|Vitamin B 2|Vitamin G";"Small molecule";"4.0";"376.37";"48";"140";"-1.72";"161.56";"9";"5";"0";"5";"N";"0.33";"5.97";"None";"-0.92";"-2.25";"1";"MOL";"0";"27";"10";"5";"0";"376.1383";"0.07";"ACID";"C17H20N4O6";"Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C";"AUNGANRZJHBGPY-SCRDCRAPSA-N"
"CHEMBL1706";"NAPHAZOLINE HYDROCHLORIDE";"ANTISTIN-PRIVINE|Albalon|GPPE NSL SOLN|NAPHAZ HCL|NAPHAZOLINE HCL|NAPHAZOLINE HYDROCHLORIDE|NAPHAZOLINE NITRATE|NAPHCON FORTE|NSC-35711|Nafazair|Naphazoline Hydrochloride|Naphcon|OPCON|Vasocon";"Small molecule";"4.0";"246.74";"23";"31";"2.38";"24.39";"2";"1";"0";"2";"Y";"0.81";"None";"10.19";"2.19";"-0.07";"2";"MOL";"0";"16";"2";"1";"0";"210.1157";"-0.35";"BASE";"C14H15ClN2";"Cl.c1ccc2c(CC3=NCCN3)cccc2c1";"DJDFFEBSKJCGHC-UHFFFAOYSA-N"
"CHEMBL1201059";"CHLOROGUANIDE HYDROCHLORIDE";"336-U-50|336U50|CHLORGUANIDE HYDROCHLORIDE|CHLOROGUANIDE HYDROCHLORIDE|CHLOROQUANIL|DIGUANYL|DRINUPAL|GUANATOL|GW AH7673A|GW-AH7673A|GWAH7673A|M-4888|NSC-12977|NSC-26614|PALUSIL|PROGUANIL|PROGUANIL HCL|PROGUANIL HYDROCHLORIDE|PROGUANILI HYDROCHLORIDUM|Paludrine|Proguanil chloride|RP-3359|SN-12837";"Small molecule";"4.0";"290.20";"14";"34";"2.21";"83.79";"2";"5";"0";"2";"N";"0.41";"None";"10.40";"2.38";"-0.78";"1";"MOL";"0";"17";"5";"5";"0";"253.1094";"-0.85";"BASE";"C11H17Cl2N5";"CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1.Cl";"SARMGXPVOFNNNG-UHFFFAOYSA-N"
"CHEMBL1201153";"ISOETHARINE MESYLATE";"BRONCHILATOR|Bronkometer|ISOETARINE MESILATE|ISOETHARINE MESILATE|ISOETHARINE MESYLATE|NSC-759286";"Small molecule";"4.0";"335.42";"33";"67";"1.91";"72.72";"4";"4";"0";"5";"N";"0.59";"10.01";"9.01";"1.05";"-0.22";"1";"MOL";"0";"17";"4";"4";"0";"239.1521";"0.58";"BASE";"C14H25NO6S";"CCC(NC(C)C)C(O)c1ccc(O)c(O)c1.CS(=O)(=O)O";"SOYAGMVKMXZVNZ-UHFFFAOYSA-N"
"CHEMBL296306";"LACTULOSE";"4-GALACTOSYL FRUCTOSE|Acilac|BIFITERAL|CEPHULAC|CHRONULAC|Cholac|Constilac|Constulose|DUPHALAC|DUPHALAC DRY|E966|EVALOSE|Enulose|Generlac|HEPTALAC|LACTULOSE|LACTULOSE JP17|LAXOSE ORANGE|LEMLAX|Laxilose|NSC-757082|OSMOLAX|PORTALAC|REGULOSE";"Small molecule";"4.0";"342.30";"16";"96";"-5.40";"189.53";"11";"8";"2";"5";"N";"0.24";"10.28";"None";"-4.53";"-4.53";"0";"MOL";"0";"23";"11";"8";"2";"342.1162";"2.17";"NEUTRAL";"C12H22O11";"OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O";"JCQLYHFGKNRPGE-FCVZTGTOSA-N"
"CHEMBL1200699";"DOXYCYCLINE";"DOXIROBE|DOXYCHEL|DOXYCYCLINE|DOXYCYCLINE MONOHYDRATE|DOXYLIN|GS-3065|MONODOX|ORACEA|SUPRACYCLIN|Vibramycin|XYROSA";"Small molecule";"4.0";"462.46";"";"";"-0.35";"181.62";"9";"6";"1";"2";"N";"0.33";"2.92";"7.46";"-3.29";"-3.57";"1";"MOL";"0";"32";"10";"7";"1";"444.1533";"1.81";"ACID";"C22H26N2O9";"C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.O";"XQTWDDCIUJNLTR-CVHRZJFOSA-N"
"CHEMBL1200569";"CAFFEINE, CITRATED";"CAFFEINE CITRATE|CAFFEINE MIXTURE WITH CITRIC ACID|CAFFEINE, CITRATED|CITRATED CAFFEINE|Cafcit|PEYONA";"Small molecule";"4.0";"386.32";"4";"11";"-1.03";"61.82";"6";"0";"0";"0";"N";"0.54";"None";"None";"-0.55";"-0.55";"2";"MOL";"0";"14";"6";"0";"0";"194.0804";"-1.09";"NEUTRAL";"C14H18N4O9";"Cn1c(=O)c2c(ncn2C)n(C)c1=O.O=C(O)CC(O)(CC(=O)O)C(=O)O";"RCQXSQPPHJPGOF-UHFFFAOYSA-N"
"CHEMBL3545432";"IXAZOMIB CITRATE";"IXAZOMIB CITRATE|MLN-9708|MLN9708|NINLARO";"Small molecule";"4.0";"517.13";"2";"5";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"516.0874";"None";"None";"C20H23BCl2N2O9";"CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC(=O)C(CC(=O)O)(CC(=O)O)O1";"MBOMYENWWXQSNW-AWEZNQCLSA-N"
"CHEMBL248702";"DEXFENFLURAMINE";"D-FENFLURAMINE|DEXFENFLURAMINE|Dexfenfluramine|FENFLURAMINE D-FORM|ISOLIPAN|J13.711A|S 5614";"Small molecule";"4.0";"231.26";"130";"632";"3.25";"12.03";"1";"1";"0";"4";"N";"0.84";"None";"10.22";"3.47";"0.79";"1";"MOL";"0";"16";"1";"1";"0";"231.1235";"-0.98";"BASE";"C12H16F3N";"CCN[C@@H](C)Cc1cccc(C(F)(F)F)c1";"DBGIVFWFUFKIQN-VIFPVBQESA-N"
"CHEMBL3646221";"VADADUSTAT";"AKB-6548|B-506|B506|PG-1016548|PG1016548|VADADUSTAT";"Small molecule";"3.0";"306.71";"11";"24";"1.92";"99.52";"4";"3";"0";"4";"N";"0.80";"3.21";"2.05";"1.95";"-1.46";"2";"MOL";"0";"21";"6";"3";"0";"306.0407";"-0.91";"ACID";"C14H11ClN2O4";"O=C(O)CNC(=O)c1ncc(-c2cccc(Cl)c2)cc1O";"JGRXMPYUTJLTKT-UHFFFAOYSA-N"
"CHEMBL3989968";"DIFAMILAST";"DIFAMILAST|OPA-15406";"Small molecule";"3.0";"446.45";"";"";"5.06";"82.82";"6";"1";"1";"10";"N";"0.47";"13.26";"None";"4.40";"4.40";"3";"MOL";"0";"32";"7";"1";"1";"446.1653";"-1.84";"NEUTRAL";"C23H24F2N2O5";"CCOc1ccccc1C(=O)NCc1coc(-c2ccc(OC(F)F)c(OC(C)C)c2)n1";"VFBILHPIHUPBPZ-UHFFFAOYSA-N"
"CHEMBL1201270";"METHENAMINE";"AMINOFORM|E-239|E239|HEXAMETHYLENAMINE|HEXAMETHYLENE TETRAMINE|HEXAMETHYLENETETRAMINE|HEXAMINE|INS NO.239|INS-239|METHENAMINE|NSC-26346|NSC-403347|Uritone|Urotropin";"Small molecule";"4.0";"140.19";"10";"40";"-1.02";"12.96";"4";"0";"0";"0";"N";"0.43";"None";"5.88";"0.39";"0.38";"0";"MOL";"0";"10";"4";"0";"0";"140.1062";"-0.08";"NEUTRAL";"C6H12N4";"C1N2CN3CN1CN(C2)C3";"VKYKSIONXSXAKP-UHFFFAOYSA-N"
"CHEMBL895";"NALBUPHINE";"INTAPAN|NALBUPHINE|Nalbuphine|Nubain";"Small molecule";"4.0";"357.45";"121";"387";"1.71";"73.16";"5";"3";"0";"2";"N";"0.75";"10.39";"9.62";"1.19";"-0.73";"1";"MOL";"0";"26";"5";"3";"0";"357.1940";"1.87";"BASE";"C21H27NO4";"Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314";"NETZHAKZCGBWSS-CEDHKZHLSA-N"
"CHEMBL4297442";"OLITIGALTIN";"GB-0139|GB0139|OLITIGALTIN|TD 139|TD-139|TD139";"Small molecule";"2.0";"648.65";"5";"24";"-0.12";"201.26";"15";"6";"3";"8";"N";"0.15";"12.52";"0.05";"1.05";"1.05";"4";"MOL";"0";"45";"14";"6";"3";"648.1814";"-0.29";"NEUTRAL";"C28H30F2N6O8S";"OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O";"YGIDGBAHDZEYMT-MQFIMZJJSA-N"
"CHEMBL3545157";"TIDEGLUSIB";"NP-031112|NP-12|NP031112|TIDEGLUSIB|Tideglusib|Zentylor Nypta";"Small molecule";"2.0";"334.40";"303";"367";"3.26";"44.00";"5";"0";"0";"3";"N";"0.58";"None";"None";"4.72";"4.72";"4";"MOL";"0";"24";"4";"0";"0";"334.0776";"-0.67";"None";"C19H14N2O2S";"O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1";"PMJIHLSCWIDGMD-UHFFFAOYSA-N"
"CHEMBL2107389";"GESTONORONE CAPROATE";"DEPOSTAT|GESTONORONE CAPROATE|GESTONORONE HEXANOATE|GESTRONOL|GESTRONOL HEXANOATE|NSC-84054|SH 582|SH-582";"Small molecule";"4.0";"414.59";"";"";"5.58";"60.44";"4";"0";"1";"6";"N";"0.42";"None";"None";"5.58";"5.58";"0";"MOL";"0";"30";"4";"0";"1";"414.2770";"1.80";"NEUTRAL";"C26H38O4";"CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C";"XURCMZMFZXXQDJ-UKNJCJGYSA-N"
"CHEMBL594";"EMEDASTINE";"EMEDASTINE|Emadine|Emedastine";"Small molecule";"4.0";"302.42";"7";"22";"2.21";"33.53";"5";"0";"0";"5";"N";"0.79";"None";"8.66";"2.49";"1.21";"2";"MOL";"0";"22";"5";"0";"0";"302.2107";"-1.93";"BASE";"C17H26N4O";"CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21";"KBUZBQVCBVDWKX-UHFFFAOYSA-N"
"CHEMBL1537";"AZLOCILLIN";"AZLOCILLIN|Azlin|Azlocillin|J01CA09|NSC-758227";"Small molecule";"4.0";"461.50";"126";"805";"0.09";"148.15";"6";"4";"0";"5";"N";"0.45";"3.49";"None";"-0.33";"-3.70";"1";"MOL";"0";"32";"11";"4";"1";"461.1369";"-0.08";"ACID";"C20H23N5O6S";"CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O";"JTWOMNBEOCYFNV-NFFDBFGFSA-N"
"CHEMBL2106572";"CALDARET";"CALDARET";"Small molecule";"2.0";"256.33";"";"";"0.65";"69.64";"4";"2";"0";"2";"N";"0.76";"-1.72";"8.84";"0.02";"0.01";"1";"MOL";"0";"17";"5";"2";"0";"256.0882";"-1.10";"ZWITTERION";"C11H16N2O3S";"Cc1ccc(N2CCNCC2)c(S(=O)(=O)O)c1";"DCDFLGVJWQIRGH-UHFFFAOYSA-N"
"CHEMBL111";"RIMONABANT";"Acomplia|RIMONABANT|SR-14171|SR-141716|SR-141716A|SR141716|ZIMULTI";"Small molecule";"4.0";"463.80";"87";"791";"5.94";"50.16";"4";"1";"1";"4";"N";"0.52";"10.80";"1.68";"5.91";"5.91";"3";"MOL";"0";"30";"5";"1";"1";"462.0781";"-1.37";"NEUTRAL";"C22H21Cl3N4O";"Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1";"JZCPYUJPEARBJL-UHFFFAOYSA-N"
"CHEMBL1083993";"AMIODARONE HYDROCHLORIDE";"AMIDOX|AMIODAR|AMIODARONE|AMIODARONE HCL|AMIODARONE HYDROCHLORIDE|AMYBEN|CORDARONE|CORDARONE X|CORDARONE X 100|CORDARONE X 200|DARMIL|L-3428|MIODARON|NEXTERONE|NSC-343341|NSC-85442|ORTACRONE|PACERONE|RITMOCARDYL|SK&F-33134-A|SKF 33134-A|SKF-33134-A|TRANGOREX|VF-236";"Small molecule";"4.0";"681.78";"110";"215";"6.94";"42.68";"4";"0";"2";"11";"N";"0.17";"None";"8.47";"7.64";"6.53";"3";"MOL";"0";"31";"4";"0";"2";"645.0237";"-0.38";"NEUTRAL";"C25H30ClI2NO3";"CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1.Cl";"ITPDYQOUSLNIHG-UHFFFAOYSA-N"
"CHEMBL1922094";"APITOLISIB";"APITOLISIB|Apitolisib|G-038390|G-038390.1|GDC-0980|GDC-0980.1|GNE-390|RG-7422|RG7422";"Small molecule";"2.0";"498.61";"304";"362";"0.90";"133.83";"11";"2";"1";"5";"N";"0.52";"13.47";"6.76";"1.52";"1.43";"3";"MOL";"0";"35";"11";"3";"1";"498.2162";"-1.49";"NEUTRAL";"C23H30N8O3S";"Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12";"YOVVNQKCSKSHKT-HNNXBMFYSA-N"
"CHEMBL4558324";"LAZERTINIB";"C-18112003-G|GNS-1480|GNS1480|JNJ-73841937-AAA|LAZERTINIB|YH-25448|YH25448";"Small molecule";"3.0";"554.66";"9";"28";"4.10";"109.67";"10";"2";"1";"10";"N";"0.28";"13.65";"8.35";"4.55";"3.56";"4";"MOL";"0";"41";"11";"2";"2";"554.2754";"-1.60";"NEUTRAL";"C30H34N8O3";"C=CC(=O)Nc1cc(Nc2nccc(-n3cc(CN(C)C)c(-c4ccccc4)n3)n2)c(OC)cc1N1CCOCC1";"RRMJMHOQSALEJJ-UHFFFAOYSA-N"
"CHEMBL225157";"RESATORVID";"CLI-095|RESATORVID|TAK-242";"Small molecule";"3.0";"361.82";"6";"19";"3.26";"72.47";"4";"1";"0";"5";"N";"0.82";"8.80";"None";"3.16";"3.15";"1";"MOL";"0";"23";"5";"1";"0";"361.0551";"-1.12";"NEUTRAL";"C15H17ClFNO4S";"CCOC(=O)C1=CCCC[C@H]1S(=O)(=O)Nc1ccc(F)cc1Cl";"LEEIJTHMHDMWLJ-CQSZACIVSA-N"
"CHEMBL4594404";"TNP-2092";"CBR-2092|RIFAQUIZINONE|TNP-2092";"Small molecule";"2.0";"1205.39";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1204.5744";"None";"None";"C65H81FN6O15";"CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCC(N(C)C6([C@@H]7CCN(c8c(F)cn9c(=O)c(C(=O)O)cc(C%10CC%10)c9c8C)C7)CC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C";"OPZFMLLAJBIKAN-YSBZUPOXSA-N"
"CHEMBL1231160";"PEVONEDISTAT";"MLN 4924|MLN-4924|MLN-4924003|MLN4924|PEVONEDISTAT";"Small molecule";"3.0";"443.53";"44";"103";"2.06";"132.36";"8";"3";"0";"6";"N";"0.53";"11.40";"6.04";"1.42";"1.40";"3";"MOL";"0";"31";"9";"4";"0";"443.1627";"-0.13";"NEUTRAL";"C21H25N5O4S";"NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O";"MPUQHZXIXSTTDU-QXGSTGNESA-N"
"CHEMBL3301600";"SPEBRUTINIB BESYLATE";"AVL-292|AVL-292 BESYLATE|CC-292|CC-292 BESYLATE|SPEBRUTINIB BESILATE|SPEBRUTINIB BESYLATE|Spebrutinib";"Small molecule";"2.0";"581.63";"";"";"4.25";"97.40";"7";"3";"0";"10";"N";"0.33";"13.88";"2.18";"4.13";"4.13";"3";"MOL";"0";"31";"8";"3";"0";"423.1707";"-1.45";"NEUTRAL";"C28H28FN5O6S";"C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1.O=S(=O)(O)c1ccccc1";"ABSXPNGWJFAPRT-UHFFFAOYSA-N"
"CHEMBL3039513";"DECERNOTINIB";"ADELATINIB|DECERNOTINIB|Decernotinib|VRT-831509|VX-509";"Small molecule";"2.0";"392.39";"281";"311";"3.28";"95.59";"5";"3";"0";"6";"N";"0.60";"11.76";"5.00";"3.02";"3.02";"3";"MOL";"0";"28";"7";"3";"0";"392.1572";"-1.27";"NEUTRAL";"C18H19F3N6O";"CC[C@@](C)(Nc1ccnc(-c2c[nH]c3ncccc23)n1)C(=O)NCC(F)(F)F";"ASUGUQWIHMTFJL-QGZVFWFLSA-N"
"CHEMBL116";"AMPRENAVIR";"141 W94|141W94|AMPRENAVIR|Agenerase|J05AE05|KVX-478|VX-478";"Small molecule";"4.0";"505.64";"148";"1202";"2.40";"131.19";"7";"3";"1";"11";"N";"0.40";"13.61";"2.39";"2.43";"2.43";"2";"MOL";"0";"35";"9";"4";"1";"505.2247";"-0.20";"NEUTRAL";"C25H35N3O6S";"CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1";"YMARZQAQMVYCKC-OEMFJLHTSA-N"
"CHEMBL372795";"STREPTOMYCIN";"Chemform|Gerox|NSC-14083|STREPTOMYCIN|Strepcen";"Small molecule";"4.0";"581.58";"271";"2964";"-8.16";"336.43";"15";"12";"3";"9";"N";"0.07";"11.23";"10.07";"-7.06";"-11.79";"0";"MOL";"0";"40";"19";"16";"3";"581.2657";"1.77";"BASE";"C21H39N7O12";"CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O";"UCSJYZPVAKXKNQ-HZYVHMACSA-N"
"CHEMBL571546";"TIRBANIBULIN";"KLISYRI|KX-01|KX-2-391|KX-2391|KX2-391|KX2391|TIRBANIBULIN";"Small molecule";"4.0";"431.54";"337";"1453";"3.32";"63.69";"5";"1";"0";"9";"N";"0.56";"None";"6.63";"3.21";"3.14";"3";"MOL";"0";"32";"6";"1";"0";"431.2209";"-1.49";"NEUTRAL";"C26H29N3O3";"O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1";"HUNGUWOZPQBXGX-UHFFFAOYSA-N"
"CHEMBL2105720";"LESINURAD";"LESINURAD|RDEA 594|RDEA-594|RDEA594|ZURAMPIC";"Small molecule";"4.0";"404.29";"18";"174";"4.24";"68.01";"5";"1";"0";"5";"N";"0.64";"3.10";"None";"4.09";"0.63";"3";"MOL";"0";"24";"5";"1";"0";"402.9990";"-1.14";"ACID";"C17H14BrN3O2S";"O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12";"FGQFOYHRJSUHMR-UHFFFAOYSA-N"
"CHEMBL2103855";"TELOTRISTAT";"LP 778902|LP-778902|TELOTRISTAT";"Small molecule";"4.0";"546.94";"3";"7";"4.51";"142.17";"8";"3";"1";"8";"N";"0.29";"1.69";"9.42";"2.76";"2.76";"4";"MOL";"0";"38";"9";"5";"1";"546.1394";"-0.98";"ZWITTERION";"C25H22ClF3N6O3";"Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(-c3ccc(C[C@H](N)C(=O)O)cc3)nc(N)n2)C(F)(F)F)n1";"NCLGDOBQAWBXRA-PGRDOPGGSA-N"
"CHEMBL4594299";"ENCEQUIDAR MESYLATE";"ENCEQUIDAR MESYLATE|ENCEQUIDAR MESYLATE ANHYDROUS|ENCEQUIDAR MESYLATE MONOHYDRATE|FM0F74|HM-30181 MESYLATE|HM-30181A|HM30181A|TCA.MSA";"Small molecule";"3.0";"802.86";"";"";"5.32";"143.07";"12";"1";"3";"11";"N";"0.19";"11.44";"8.46";"5.42";"4.33";"6";"MOL";"0";"51";"13";"1";"3";"688.2645";"-0.94";"NEUTRAL";"C39H42N6O11S";"COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4cc(=O)c5ccccc5o4)n3)cc1)CC2.CS(=O)(=O)O.O";"DGJLRUWQERZYGC-UHFFFAOYSA-N"
"CHEMBL4071864";"GSK2982772";"GSK2982772";"Small molecule";"2.0";"377.40";"22";"117";"1.55";"100.21";"5";"2";"0";"4";"N";"0.72";"8.84";"None";"2.02";"2.01";"3";"MOL";"0";"28";"8";"2";"0";"377.1488";"-0.87";"NEUTRAL";"C20H19N5O3";"CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccccc21";"LYPAFUINURXJSG-AWEZNQCLSA-N"
"CHEMBL4297356";"AZD-8848";"AZD 8848|AZD-8848|AZD8848|DSP-3025";"Small molecule";"2.0";"569.71";"";"";"2.21";"140.83";"11";"2";"2";"16";"N";"0.19";"12.34";"8.53";"2.92";"1.75";"3";"MOL";"0";"41";"12";"3";"2";"569.3326";"-1.17";"BASE";"C29H43N7O5";"CCCCOc1nc(N)c2[nH]c(=O)n(CCCN(CCCN3CCOCC3)Cc3cccc(CC(=O)OC)c3)c2n1";"FEFIBEHSXLKJGI-UHFFFAOYSA-N"
"CHEMBL2107826";"VIBEGRON";"GEMTESA|KRP-114V|MK4618|VIBEGRON|Vibegron";"Small molecule";"4.0";"444.54";"37";"99";"2.77";"96.25";"6";"3";"0";"6";"N";"0.54";"12.46";"10.61";"2.38";"-0.40";"3";"MOL";"0";"33";"7";"3";"0";"444.2161";"-0.25";"BASE";"C26H28N4O3";"O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)[C@@H]1CCc2nccc(=O)n21";"DJXRIQMCROIRCZ-XOEOCAAJSA-N"
"CHEMBL4297373";"DOTA-NOC";"DOTA-NAL3-OCTREOTIDE|DOTA-NOC|DOTANOC";"Small molecule";"2.0";"1455.73";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1454.6363";"None";"None";"C69H94N14O17S2";"C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O";"PZCJTYVWTGPGOH-OKVMNLLFSA-N"
"CHEMBL1232583";"INDEGLITAZAR";"INDEGLITAZAR|Indeglitazar|PPM-204";"Small molecule";"2.0";"389.43";"";"";"2.91";"94.83";"6";"1";"0";"7";"N";"0.67";"3.49";"None";"2.77";"-0.61";"3";"MOL";"0";"27";"7";"1";"0";"389.0933";"-0.67";"ACID";"C19H19NO6S";"COc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3cc(OC)ccc32)cc1";"YMPALHOKRBVHOJ-UHFFFAOYSA-N"
"CHEMBL3544977";"ODALASVIR";"ACH-0143102|ACH-3102|ODALASVIR";"Small molecule";"2.0";"1001.29";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1000.5575";"None";"None";"C60H72N8O6";"COC(=O)N[C@H](C(=O)N1[C@H](c2nc3cc(-c4cc5ccc4CCc4ccc(c(-c6ccc7[nH]c([C@@H]8C[C@@H]9CCCC[C@@H]9N8C(=O)[C@@H](NC(=O)OC)C(C)C)nc7c6)c4)CC5)ccc3[nH]2)C[C@@H]2CCCC[C@@H]21)C(C)C";"LSYBRGMTRKJATA-IVEWBXRVSA-N"
"CHEMBL536971";"L-EFLORNITHINE HYDROCHLORIDE";"DL-alpha-Difluoromethylornithine hydrochloride|Eflornithine HCl|Eflornithine Hydrocloride|L-EFLORNITHINE HYDROCHLORIDE";"Small molecule";"2.0";"218.63";"23";"33";"-0.23";"89.34";"3";"3";"0";"5";"N";"0.55";"2.19";"10.20";"-2.91";"-3.13";"0";"MOL";"0";"12";"4";"5";"0";"182.0867";"0.78";"ZWITTERION";"C6H13ClF2N2O2";"Cl.NCCCC(N)(C(=O)O)C(F)F";"VKDGNNYJFSHYKD-UHFFFAOYSA-N"
"CHEMBL2216870";"IDELALISIB";"CAL-101|GS-1101|GS-11CAL-101|IDELALISIB|ZYDELIG";"Small molecule";"4.0";"415.43";"385";"1597";"3.75";"101.38";"7";"2";"0";"5";"N";"0.45";"9.86";"3.25";"3.36";"3.36";"5";"MOL";"0";"31";"8";"2";"0";"415.1557";"-1.23";"NEUTRAL";"C22H18FN7O";"CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1";"IFSDAJWBUCMOAH-HNNXBMFYSA-N"
"CHEMBL1200727";"RUBIDIUM CHLORIDE RB 82";"82RBCL|CARDIOGEN-82|Cardiogen|RUBIDIUM (82 RB) CHLORIDE|RUBIDIUM (82RB) CHLORIDE|RUBIDIUM CHLORIDE ((SUP 82)RBCL)|RUBIDIUM CHLORIDE RB 82|RUBIDIUM CHLORIDE RB-82|RUBIDIUM RB-82 CHLORIDE|RUBY-FILL";"Small molecule";"4.0";"117.37";"1";"2";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"119.8806";"None";"None";"ClRb";"[82Rb+].[Cl-]";"FGDZQCVHDSGLHJ-RYDPDVNUSA-M"
"CHEMBL1908906";"FLORBETABEN";"FLORBETABEN";"Small molecule";"4.0";"359.44";"1";"1";"4.28";"39.72";"4";"1";"0";"12";"N";"0.45";"None";"4.62";"3.74";"3.73";"2";"MOL";"0";"26";"4";"1";"0";"359.1897";"-0.50";"NEUTRAL";"C21H26FNO3";"CNc1ccc(/C=C/c2ccc(OCCOCCOCCF)cc2)cc1";"NCWZOASIUQVOFA-NSCUHMNNSA-N"
"CHEMBL3704901";"ZUNSEMETINIB";"ATI 450|ATI-450|ATI450|CDD-450|CDD450|ZUNSEMETINIB";"Small molecule";"2.0";"513.93";"2";"2";"4.44";"103.02";"8";"1";"1";"6";"N";"0.41";"13.33";"2.58";"3.85";"3.85";"4";"MOL";"0";"36";"8";"1";"1";"513.1379";"-0.93";"NEUTRAL";"C25H22ClF2N5O3";"Cc1cnc(-c2ccnc(C(C)(C)O)n2)cc1-n1c(C)cc(OCc2ncc(F)cc2F)c(Cl)c1=O";"FQPQMJULRZINPV-UHFFFAOYSA-N"
"CHEMBL1420";"PRALIDOXIME";"Atnaa|Duodote|PRALIDOXIME|PRALIDOXIME CATION|PRALIDOXIME ION|Pralidoxime";"Small molecule";"4.0";"137.16";"24";"105";"0.32";"36.47";"2";"1";"0";"1";"Y";"0.26";"7.63";"None";"-3.26";"-3.44";"1";"MOL";"0";"10";"3";"1";"0";"137.0709";"-0.40";"NEUTRAL";"C7H9N2O+";"C[n+]1ccccc1C=NO";"JBKPUQTUERUYQE-UHFFFAOYSA-O"
"CHEMBL180101";"ESREBOXETINE";"(S,S)-REBOXETINE|ESREBOXETINE|REBOXETINE|S,S-REBOXETINE";"Small molecule";"3.0";"313.40";"24";"54";"3.19";"39.72";"4";"1";"0";"6";"N";"0.89";"None";"7.91";"3.28";"2.65";"2";"MOL";"0";"23";"4";"1";"0";"313.1678";"-0.17";"NEUTRAL";"C19H23NO3";"CCOc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1";"CBQGYUDMJHNJBX-OALUTQOASA-N"
"CHEMBL4297407";"ALTROPANE I-123";"(123I)ALTROPANE|123I-ALTROPANE|ALTROPANE I-123|IACFT 123I-LABELED FORM|NAV-5001|NAV-5001 I-123|NAV5001";"Small molecule";"3.0";"425.27";"";"";"3.88";"29.54";"3";"0";"0";"4";"N";"0.54";"None";"7.59";"3.95";"3.54";"1";"MOL";"0";"23";"3";"0";"0";"429.0601";"0.19";"NEUTRAL";"C18H21FINO2";"COC(=O)[C@H]1[C@@H](c2ccc(F)cc2)C[C@@H]2CC[C@H]1N2C/C=C/[123I]";"GTQLIPQFXVKRKJ-HYRAKNMCSA-N"
"CHEMBL3298910";"TELACEBEC";"Q-203|Q203|TELACEBEC";"Small molecule";"2.0";"557.02";"34";"120";"6.76";"58.87";"5";"1";"2";"7";"N";"0.27";"None";"5.42";"6.72";"6.72";"4";"MOL";"0";"39";"6";"1";"2";"556.1853";"-1.61";"NEUTRAL";"C29H28ClF3N4O2";"CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCC(c3ccc(OC(F)(F)F)cc3)CC2)cc1";"OJICYBSWSZGRFB-UHFFFAOYSA-N"
"CHEMBL855";"TRIPROLIDINE";"Actahist|Actidil|Actifed|Allerfed|Corphed|Histafed|Myfed|Myidyl|TRIPROLIDINE|Trilitron|Triphed|Triprolidine";"Small molecule";"4.0";"278.40";"68";"1099";"3.92";"16.13";"2";"0";"0";"4";"N";"0.84";"None";"8.64";"4.05";"2.79";"2";"MOL";"0";"21";"2";"0";"0";"278.1783";"-0.82";"BASE";"C19H22N2";"Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1";"CBEQULMOCCWAQT-WOJGMQOQSA-N"
"CHEMBL278623";"MACIMORELIN";"AEZS-130|ARD-07|EP-01572|EP-1572|EP01572|JMV 1843|JMV-1843|MACIMORELIN|Macimorelin|Macrilen|Solorel";"Small molecule";"4.0";"474.57";"4";"6";"1.84";"144.90";"4";"6";"1";"10";"N";"0.15";"12.40";"8.34";"1.67";"0.69";"4";"MOL";"0";"35";"9";"7";"1";"474.2379";"-0.04";"NEUTRAL";"C26H30N6O3";"CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC=O";"UJVDJAPJQWZRFR-DHIUTWEWSA-N"
"CHEMBL1200953";"HYDROCORTISONE PROBUTATE";"HYDROCORTISONE BUTEPRATE|HYDROCORTISONE BUTYRATE PROPIONATE|HYDROCORTISONE PROBUTAT|HYDROCORTISONE PROBUTATE|Pandel|TS 408|TS-408";"Small molecule";"4.0";"488.62";"1";"3";"4.09";"106.97";"7";"1";"0";"7";"N";"0.54";"None";"None";"4.00";"4.00";"0";"MOL";"0";"35";"7";"1";"0";"488.2774";"1.76";"NEUTRAL";"C28H40O7";"CCCC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C";"FOGXJPFPZOHSQS-AYVLZSQQSA-N"
"CHEMBL267495";"NALFURAFINE";"MT-9938|NALFURAFINE";"Small molecule";"3.0";"476.57";"44";"123";"3.09";"86.38";"6";"2";"0";"5";"N";"0.65";"10.29";"9.51";"2.24";"0.42";"2";"MOL";"0";"35";"7";"2";"0";"476.2311";"1.28";"BASE";"C28H32N2O5";"CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5";"XGZZHZMWIXFATA-UEZBDDGYSA-N"
"CHEMBL528";"CEFTIZOXIME";"CEFTIZOXIME|Cefizox|Ceftizoxime|FK-749";"Small molecule";"4.0";"383.41";"26";"193";"-0.56";"147.21";"9";"3";"0";"5";"N";"0.35";"2.66";"3.60";"-0.94";"-3.61";"1";"MOL";"0";"25";"10";"4";"0";"383.0358";"-0.14";"ACID";"C13H13N5O5S2";"CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1";"NNULBSISHYWZJU-LLKWHZGFSA-N"
"CHEMBL1200420";"MIDAZOLAM HYDROCHLORIDE";"BUCCOLAM|Dormicum|HYPNOVEL|MIDAZOLAM HCL|MIDAZOLAM HYDROCHLORIDE|MIDAZOLAM HYDROCHLORIDE (AUTOINJECTOR)|MIDAZOLAM HYDROCHLORIDE CIV|MIDAZOLAM HYDROCHLORIDE PRESERVATIVE FREE|MIDOZALAM HYDROCHLORIDE|NSC-751451|RO 21-3981/003|RO-213981001|Ro-21-3981-003|Rocam|SEIZALAM|SHP-615|SHP615|Versed";"Small molecule";"4.0";"362.24";"13";"23";"4.32";"30.18";"3";"0";"0";"1";"N";"0.65";"None";"6.19";"3.97";"3.95";"3";"MOL";"0";"23";"3";"0";"0";"325.0782";"-0.60";"NEUTRAL";"C18H14Cl2FN3";"Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2.Cl";"PLYSCVSCYOQVRP-UHFFFAOYSA-N"
"CHEMBL314010";"BEVANTOLOL";"BEVANTOLOL|NSC-132348";"Small molecule";"2.0";"345.44";"7";"16";"2.58";"59.95";"5";"2";"0";"10";"N";"0.65";"None";"9.31";"3.03";"1.13";"2";"MOL";"0";"25";"5";"2";"0";"345.1940";"-0.58";"BASE";"C20H27NO4";"COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC";"HXLAFSUPPDYFEO-UHFFFAOYSA-N"
"CHEMBL4297430";"BESIGLIPTIN TOSYLATE";"BESIGLIPTIN TOSYLATE|SHR-117887|SHR117887";"Small molecule";"2.0";"537.66";"";"";"0.82";"79.68";"4";"1";"0";"3";"N";"0.80";"None";"9.03";"-1.12";"-2.74";"0";"MOL";"0";"26";"7";"1";"0";"365.2227";"-0.49";"BASE";"C25H36FN5O5S";"CN(C)C(=O)N1C[C@@H]2C[C@@](C)(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)C[C@@H]2C1.Cc1ccc(S(=O)(=O)O)cc1";"VBMNNLBIPDGFBS-XGXURLCGSA-N"
"CHEMBL334966";"CANGRELOR";"AR-C69931XX|CANGRELOR|Cangrelor";"Small molecule";"4.0";"776.37";"5";"9";"2.85";"255.91";"15";"7";"3";"15";"N";"0.05";"0.79";"4.94";"-0.60";"-5.25";"2";"MOL";"0";"44";"17";"7";"3";"774.9483";"0.06";"ACID";"C17H25Cl2F3N5O12P3S2";"CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]1O";"PAEBIVWUMLRPSK-IDTAVKCVSA-N"
"CHEMBL1201014";"PREDNISOLONE SODIUM PHOSPHATE";"CODELSOL|Cortisate|Hydeltrasol|INFLAMASE FORTE|INFLAMASE MILD|Inflamase|Metreton|NSC-759187|ORAPRED ODT|Orapred|PREDAIR|PREDAIR FORTE|PREDNISOLONE 21-DISODIUM PHOSPHATE|PREDNISOLONE SODIUM PHOSPHATE|PREDNISOLONI NATRII PHOSPHAS|PREDSOL|PREDSOL-N|Pediapred";"Small molecule";"4.0";"484.39";"2";"5";"1.67";"141.36";"6";"4";"0";"4";"N";"0.48";"1.18";"None";"1.15";"-2.42";"0";"MOL";"0";"30";"8";"4";"0";"440.1600";"2.33";"ACID";"C21H27Na2O8P";"C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+]";"VJZLQIPZNBPASX-OJJGEMKLSA-L"
"CHEMBL550348";"DEFERASIROX";"DEFERASIROX|EXjade|ICL-670|ICL-670A|ICL670|ICL670A|JADENU|JADENU SPRINKLE|OSVERAL";"Small molecule";"4.0";"373.37";"41";"127";"3.71";"108.47";"6";"3";"0";"4";"N";"0.50";"4.51";"None";"4.74";"1.89";"4";"MOL";"0";"28";"7";"3";"0";"373.1063";"-0.75";"ACID";"C21H15N3O4";"O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1";"BOFQWVMAQOTZIW-UHFFFAOYSA-N"
"CHEMBL398435";"TICAGRELOR";"AR-C126532XX|AZD-6140|AZD6140|BRILINTA|BRILIQUE|POSSIA|TICAGRELOR";"Small molecule";"4.0";"522.58";"45";"1187";"2.01";"138.44";"11";"4";"2";"10";"N";"0.23";"12.94";"1.06";"2.28";"2.28";"3";"MOL";"0";"36";"10";"4";"1";"522.1861";"-0.87";"NEUTRAL";"C23H28F2N6O4S";"CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1";"OEKWJQXRCDYSHL-FNOIDJSQSA-N"
"CHEMBL1095";"ETHOTOIN";"ACCENON|ETHOTOIN|Ethotoin|NSC-760074|Peganone";"Small molecule";"4.0";"204.23";"11";"55";"1.30";"49.41";"2";"1";"0";"2";"Y";"0.74";"11.18";"None";"1.07";"1.07";"1";"MOL";"0";"15";"4";"1";"0";"204.0899";"-0.67";"NEUTRAL";"C11H12N2O2";"CCN1C(=O)NC(c2ccccc2)C1=O";"SZQIFWWUIBRPBZ-UHFFFAOYSA-N"
"CHEMBL1026";"FENOLDOPAM MESYLATE";"Corlopam|FENDOLOPAM MESYLATE|FENOLDOPAM MESILATE|FENOLDOPAM MESYLATE|FENOLDOPAM METHANESULFONATE|NSC-759860|SK&F 82526-J|SK&F-82526J|SK-82526-J";"Small molecule";"4.0";"401.87";"32";"58";"2.73";"72.72";"4";"4";"0";"1";"N";"0.61";"8.12";"10.40";"1.92";"1.26";"2";"MOL";"0";"21";"4";"4";"0";"305.0819";"0.95";"BASE";"C17H20ClNO6S";"CS(=O)(=O)O.Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1";"CVKUMNRCIJMVAR-UHFFFAOYSA-N"
"CHEMBL2106643";"MYCOPHENOLATE SODIUM";"CEPTAVA|ERL 080|ERL-080|MYCOPHENOLATE SODIUM|MYCOPHENOLIC ACID SODIUM SALT|MYCOPHENOLIC SOD|MYCOPHENOLIC SODIUM|MYFORTIC|NSC-116072|SODIUM MYCOPHENALATE";"Small molecule";"4.0";"342.32";"";"";"2.73";"93.06";"5";"2";"0";"6";"N";"0.62";"3.57";"None";"3.53";"0.17";"1";"MOL";"0";"23";"6";"2";"0";"320.1260";"1.84";"ACID";"C17H19NaO6";"COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)[O-])C(=O)OC2.[Na+]";"DOZYTHNHLLSNIK-JOKMOOFLSA-M"
"CHEMBL1200506";"ERYTHROMYCIN LACTOBIONATE";"ERYTHROMYCIN|ERYTHROMYCIN LACTOBIONATE|ERYTHROMYCINI LACTOBIONAS|Erythrocin|STERILE ERYTHROMYCIN LACTOBIONATE";"Small molecule";"4.0";"1092.23";"1";"3";"1.79";"193.91";"14";"5";"2";"7";"N";"0.24";"12.45";"8.38";"2.60";"1.57";"0";"MOL";"0";"51";"14";"5";"2";"733.4612";"1.89";"NEUTRAL";"C49H89NO25";"CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.O=C(O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO";"NNRXCKZMQLFUPL-WBMZRJHASA-N"
"CHEMBL4297611";"VENGLUSTAT";"GENZ-682452|GZ-402671|GZ/SAR402671|GZ402671|Genz-682452-AA|IBIGLUSTAT|SAR-402671|SAR402671|VENGLUSTAT";"Small molecule";"3.0";"389.50";"39";"135";"4.00";"54.46";"5";"1";"0";"4";"N";"0.86";"13.38";"9.01";"3.82";"2.21";"2";"MOL";"0";"27";"5";"1";"0";"389.1573";"-0.93";"BASE";"C20H24FN3O2S";"CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1";"YFHRCLAKZBDRHN-MRXNPFEDSA-N"
"CHEMBL2105676";"TECARFARIN SODIUM";"60 TIS 99|60-TIS-99|ATI-5923|ATI-5923 SODIUM SALT|TECARFARIN SODIUM";"Small molecule";"2.0";"482.31";"";"";"5.13";"76.74";"5";"1";"1";"4";"N";"0.33";"5.13";"None";"5.26";"3.09";"3";"MOL";"0";"32";"5";"1";"1";"460.0745";"0.07";"ACID";"C21H13F6NaO5";"CC(OC(=O)c1ccc(Cc2c([O-])c3ccccc3oc2=O)cc1)(C(F)(F)F)C(F)(F)F.[Na+]";"DTAROZQXDYVCQR-UHFFFAOYSA-M"
"CHEMBL1088751";"PH-797804";"PH-797804|PHA-797804";"Small molecule";"2.0";"477.31";"281";"358";"4.43";"60.33";"4";"1";"0";"5";"N";"0.59";"None";"None";"4.24";"4.24";"3";"MOL";"0";"30";"5";"1";"0";"476.0547";"-1.48";"NEUTRAL";"C22H19BrF2N2O3";"CNC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1";"KCAJXIDMCNPGHZ-UHFFFAOYSA-N"
"CHEMBL1257051";"TEDIZOLID";"SIVEXTRO|TEDIZOLID|TOREZOLID|TR-700|Torezolid";"Small molecule";"4.0";"370.34";"34";"339";"1.40";"106.26";"8";"1";"0";"4";"N";"0.74";"None";"None";"2.12";"2.12";"3";"MOL";"0";"27";"9";"1";"0";"370.1190";"-1.46";"NEUTRAL";"C17H15FN6O3";"Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cn2)n1";"XFALPSLJIHVRKE-GFCCVEGCSA-N"
"CHEMBL3545376";"ERDAFITINIB";"BALVERSA|ERDAFITINIB|JNJ-42756493";"Small molecule";"4.0";"446.56";"25";"118";"4.18";"77.33";"8";"1";"0";"9";"N";"0.41";"None";"9.72";"3.52";"1.25";"4";"MOL";"0";"33";"8";"1";"0";"446.2430";"-1.30";"BASE";"C25H30N6O2";"COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1";"OLAHOMJCDNXHFI-UHFFFAOYSA-N"
"CHEMBL1683544";"ERIBULIN MESYLATE";"E-7389|E7389|ERIBULIN (AS MESYLATE)|ERIBULIN MESILATE|ERIBULIN MESYLATE|ERIBULIN MONOMETHANESULFONATE|HALAVEN|Halaven";"Small molecule";"4.0";"826.01";"66";"88";"3.44";"146.39";"12";"2";"2";"4";"N";"0.41";"None";"9.39";"2.31";"0.35";"0";"MOL";"0";"52";"12";"3";"2";"729.4088";"1.84";"BASE";"C41H63NO14S";"C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@H](O)CN)O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C.CS(=O)(=O)O";"QAMYWGZHLCQOOJ-WRNBYXCMSA-N"
"CHEMBL2105735";"ASUNAPREVIR";"ASUNAPREVIR|BMS 650032|BMS-650032|SUNVEPRA";"Small molecule";"3.0";"748.30";"11";"93";"3.85";"182.33";"10";"3";"1";"11";"N";"0.29";"3.77";"2.80";"3.37";"2.51";"2";"MOL";"0";"51";"14";"3";"2";"747.2705";"-0.23";"ACID";"C35H46ClN5O9S";"C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1";"XRWSZZJLZRKHHD-WVWIJVSJSA-N"
"CHEMBL1201189";"AMMONIA N 13";"((SUP 13)N)AMMONIA|13N|AMMONIA (13N)|AMMONIA N 13|AMMONIA N-13|AMMONIA, N-13|AMMONIA-(SUP 13)N";"Small molecule";"4.0";"16.03";"";"";"0.16";"35.00";"1";"1";"0";"0";"Y";"0.40";"None";"8.86";"-0.98";"-2.44";"0";"MOL";"0";"1";"1";"3";"0";"17.0265";"0.00";"BASE";"H3N";"[13NH3]";"QGZKDVFQNNGYKY-BJUDXGSMSA-N"
"CHEMBL1097620";"IOTHALAMATE SODIUM";"ANGIO-CONRAY|CONRAY 325|CONRAY 400|Conray|IOTALAMATE SODIUM|IOTHALAMATE SODIUM|IOTHALAMIC ACID SODIUM SALT|SODIUM IOTALAMATE|SODIUM IOTALAMATE INJECTION|SODIUM IOTHALAMATE";"Small molecule";"4.0";"635.90";"6";"27";"2.52";"95.50";"3";"3";"1";"3";"N";"0.46";"2.13";"None";"2.73";"-0.79";"1";"MOL";"0";"20";"6";"3";"1";"613.7697";"-0.39";"ACID";"C11H8I3N2NaO4";"CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I.[Na+]";"WCIMWHNSWLLELS-UHFFFAOYSA-M"
"CHEMBL4650323";"TOLEBRUTINIB";"PRN-2246|PRN2246|SAR-442168|SAR442168|TOLEBRUTINIB";"Small molecule";"3.0";"455.52";"3";"15";"3.91";"95.38";"7";"1";"0";"5";"N";"0.46";"None";"5.40";"3.41";"3.40";"4";"MOL";"0";"34";"8";"2";"0";"455.1957";"-0.59";"NEUTRAL";"C26H25N5O3";"C=CC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccc32)C1";"KOEUOFPEZFUWRF-LJQANCHMSA-N"
"CHEMBL2364638";"UBROGEPANT";"MK-1602|UBRELVY|UBROGEPANT|UBROGEPANT ANHYDROUS|Ubrogepant";"Small molecule";"4.0";"549.55";"3";"4";"3.53";"104.29";"5";"2";"1";"4";"N";"0.52";"11.74";"3.83";"3.07";"3.07";"3";"MOL";"0";"40";"8";"2";"1";"549.1988";"-0.41";"NEUTRAL";"C29H26F3N5O3";"C[C@@H]1[C@H](c2ccccc2)C[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)N1CC(F)(F)F";"DDOOFTLHJSMHLN-ZQHRPCGSSA-N"
"CHEMBL970";"HALAZEPAM";"HALAZEPAM|HALAZEPAM CIV|Paxipam|SCH 12041|SCH-12041";"Small molecule";"4.0";"352.74";"24";"42";"4.09";"32.67";"2";"0";"0";"2";"N";"0.80";"None";"2.33";"4.03";"4.03";"2";"MOL";"0";"24";"3";"0";"0";"352.0590";"-0.99";"NEUTRAL";"C17H12ClF3N2O";"O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC(F)(F)F";"WYCLKVQLVUQKNZ-UHFFFAOYSA-N"
"CHEMBL4228124";"ORG-25935";"ORG 25935|ORG-25935|ORG-25935 FREE BASE|SCH 900435|SCH-900435";"Small molecule";"2.0";"339.44";"2";"3";"3.41";"49.77";"3";"1";"0";"6";"N";"0.88";"1.68";"10.59";"1.07";"1.07";"2";"MOL";"0";"25";"4";"1";"0";"339.1834";"0.00";"ZWITTERION";"C21H25NO3";"COc1ccc2c(c1)CC[C@H](CN(C)CC(=O)O)[C@@H]2c1ccccc1";"UEBBYLJZCHTLEG-UTKZUKDTSA-N"
"CHEMBL4297424";"RUBIDIUM RB-82";"RUBIDIUM (82 RB)|RUBIDIUM (RB-82)|RUBIDIUM RB-82|RUBIDIUM-82";"Small molecule";"3.0";"81.92";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"84.9118";"None";"None";"Rb";"[82Rb]";"IGLNJRXAVVLDKE-OIOBTWANSA-N"
"CHEMBL3989573";"COTININE FUMARATE";"COTININE FUMARATE";"Small molecule";"2.0";"468.51";"";"";"1.37";"33.20";"2";"0";"0";"1";"Y";"0.65";"None";"4.79";"0.21";"0.21";"1";"MOL";"0";"13";"3";"0";"0";"176.0950";"-0.42";"NEUTRAL";"C24H28N4O6";"CN1C(=O)CC[C@H]1c1cccnc1.CN1C(=O)CC[C@H]1c1cccnc1.O=C(O)/C=C/C(=O)O";"NXHGVNVRWLOZDF-SZYUIZJOSA-N"
"CHEMBL730";"NITROGLYCERIN";"C01DA02|CHLORMETHINE OXIDE HYDROCHLORIDE|CORO-NITRO|DEPONIT 10|DEPONIT 5|DILUTED NITROGLYCERIN|GLONOINUM|GLYCERYL TRINITRATE|GLYCERYL TRINITRATE SOLUTION|GLYTRIN|GONITRO|Glyceryl Trinitrate|IMX-150|LENITRAL 7.5|MECHLORETHAMINE OXIDE HCL|MINITRAN 10|MINITRAN 15|MINITRAN 5|MITOMEN|MUSTRON|Minitran|NATIROSE|NITORA|NITRIDERM TTS|NITRO IV|NITRO-MACK RET|NITROCINE|NITROCONTIN CONTINUS|NITROGLYCERIN|NITROGLYCERIN TABLETS|NITROL|NITROLINGUAL|NITROLINGUAL PUMPSPRAY|NITROMIN|NITROMIN HYDROCHLORIDE|NITROMIST|NITRONAL|Nitro-bid|Nitro-dur|Nitroglycerin|Nitrostat|PERCUTOL|RECTIV|RECTOGESIC|SUSCARD BUCCAL|SUSTAC|TRANSDERM-NITRO|TRANSIDERM-NITRO 10|TRANSIDERM-NITRO 5|TRIDIL|TRINITRIN|TRINITRIN TABLETS|TRINITRINE|TRINTEK 10|TRINTEK 15|TRINTEK 5|Transderm-Nitro";"Small molecule";"4.0";"227.08";"35";"115";"-1.02";"157.11";"9";"0";"0";"8";"N";"0.37";"None";"None";"0.26";"0.26";"0";"MOL";"0";"15";"12";"0";"1";"227.0026";"-0.04";"NEUTRAL";"C3H5N3O9";"O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-]";"SNIOPGDIGTZGOP-UHFFFAOYSA-N"
"CHEMBL1090488";"PF-00446687";"(-)-PF-00446687|PF-00446687";"Small molecule";"2.0";"470.60";"1";"4";"4.78";"43.78";"3";"1";"0";"3";"N";"0.70";"13.64";"9.05";"4.38";"2.73";"2";"MOL";"0";"34";"4";"1";"0";"470.2745";"-0.42";"BASE";"C28H36F2N2O2";"C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccc1";"WHPJOAUPIZDJNX-AGGGUQDCSA-N"
"CHEMBL2151439";"RG3487";"";"Small molecule";"2.0";"270.34";"5";"14";"1.39";"61.02";"3";"2";"0";"2";"N";"0.87";"9.97";"7.85";"1.13";"0.55";"2";"MOL";"0";"20";"5";"2";"0";"270.1481";"-1.02";"NEUTRAL";"C15H18N4O";"O=C(N[C@@H]1CN2CCC1CC2)c1n[nH]c2ccccc12";"TXCYUSKWBHUVEP-CYBMUJFWSA-N"
"CHEMBL1200580";"SULFOXONE SODIUM";"ALDESULFONE SODIUM|ALDESULPHONE SODIUM|Diasone Sodium|NSC-27222|SULFOXONE SODIUM";"Small molecule";"4.0";"448.45";"";"";"1.70";"132.80";"6";"4";"0";"8";"N";"0.49";"1.70";"None";"1.27";"-3.26";"2";"MOL";"0";"25";"8";"4";"0";"404.0170";"-0.74";"ACID";"C14H14N2Na2O6S3";"O=S([O-])CNc1ccc(S(=O)(=O)c2ccc(NCS(=O)[O-])cc2)cc1.[Na+].[Na+]";"AZBNFLZFSZDPQF-UHFFFAOYSA-L"
"CHEMBL22108";"DIMETHINDENE";"DIMETHPYRINDENE|DIMETINDENE|FENIALLERG|FORHISTAL";"Small molecule";"4.0";"292.43";"10";"16";"4.15";"16.13";"2";"0";"0";"5";"N";"0.82";"None";"9.70";"3.74";"1.46";"2";"MOL";"0";"22";"2";"0";"0";"292.1939";"-0.30";"BASE";"C20H24N2";"CC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1";"MVMQESMQSYOVGV-UHFFFAOYSA-N"
"CHEMBL2103873";"MACITENTAN";"ACT 064992|ACT-064992|MACITENTAN|OPSUMIT";"Small molecule";"4.0";"588.28";"35";"113";"3.57";"128.22";"8";"2";"1";"11";"N";"0.33";"7.76";"3.26";"3.69";"3.55";"3";"MOL";"0";"32";"10";"2";"1";"585.9633";"-1.23";"NEUTRAL";"C19H20Br2N6O4S";"CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1";"JGCMEBMXRHSZKX-UHFFFAOYSA-N"
"CHEMBL738";"THIOPENTAL SODIUM";"FARMOTAL|HYPNOSTAN|INTRAVAL SOD|Intraval|LEOPENTAL|NESDONAL|NSC-759557|PENTHIOBARBITAL SODIUM|Penthiobarbital|Pentothal|RAVONAL|SODIUM PENTOTHAL|SODIUM THIOPENTAL|THIOMEBUMAL SODIUM|THIOPENTAL SODIUM|THIOPENTALUM NATRICUM|THIOPENTOBARBITONE SODIUM|THIOPENTONE|THIOPENTONE SODIUM|TRAPANAL|Thiomebumal|Thionembutal|Thiopental Sodium|Thiopentone|Trapanal";"Small molecule";"4.0";"264.33";"8";"27";"1.35";"58.20";"3";"2";"0";"4";"N";"0.58";"7.20";"None";"2.78";"2.38";"0";"MOL";"0";"16";"4";"2";"0";"242.1089";"0.02";"NEUTRAL";"C11H17N2NaO2S";"CCCC(C)C1(CC)C(=O)[N-]C(=S)NC1=O.[Na+]";"AWLILQARPMWUHA-UHFFFAOYSA-M"
"CHEMBL4303404";"PELABRESIB";"CPI 0610|CPI-0610|CPI-0610 ANHYDROUS|CPI-232|CPI-267232|PELABRESIB|PELABRESIB ANHYDROUS|PELABRESIB MONOHYDRATE";"Small molecule";"3.0";"365.82";"5";"15";"4.07";"81.48";"4";"1";"0";"3";"N";"0.76";"None";"3.64";"3.06";"3.06";"3";"MOL";"0";"26";"5";"2";"0";"365.0931";"-0.58";"NEUTRAL";"C20H16ClN3O2";"Cc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=N[C@H]2CC(N)=O";"GCWIQUVXWZWCLE-INIZCTEOSA-N"
"CHEMBL3250476";"2'-DEOXYTHIOGUANOSINE";"2'-DEOXY-6-THIOGUANOSINE|2'-DEOXYTHIOGUANOSINE|2'-DESOXY-6-THIOGUANOSINE|6-THIO-2'-DEOXYGUANOSINE|BETA-2'-DEOXYTHIOGUANOSINE|NSC-71261|THIOGUANINE DEOXYRIBOSIDE";"Small molecule";"2.0";"283.31";"2";"5";"-0.29";"122.21";"8";"4";"0";"2";"N";"0.56";"10.99";"1.22";"-0.92";"-0.92";"2";"MOL";"0";"19";"8";"5";"0";"283.0739";"0.91";"NEUTRAL";"C10H13N5O3S";"Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=S)[nH]1";"SCVJRXQHFJXZFZ-KVQBGUIXSA-N"
"CHEMBL307177";"LY-295501";"ILX-295501|LY-295501|LY295501";"Small molecule";"2.0";"387.24";"1";"1";"3.44";"84.50";"4";"2";"0";"3";"N";"0.85";"3.60";"None";"3.57";"2.62";"2";"MOL";"0";"24";"6";"2";"0";"385.9895";"-1.76";"ACID";"C15H12Cl2N2O4S";"O=C(Nc1ccc(Cl)c(Cl)c1)NS(=O)(=O)c1ccc2c(c1)CCO2";"VAMFSFIPDOODFH-UHFFFAOYSA-N"
"CHEMBL1773683";"EZUTROMID";"BMN 195|BMN-195|EZUTROMID|SMT C1100|SMT-C1100|SMTC-1100";"Small molecule";"2.0";"337.40";"23";"99";"4.44";"60.17";"4";"0";"0";"3";"N";"0.55";"None";"None";"3.68";"3.68";"4";"MOL";"0";"24";"4";"0";"0";"337.0773";"-1.57";"NEUTRAL";"C19H15NO3S";"CCS(=O)(=O)c1ccc2oc(-c3ccc4ccccc4c3)nc2c1";"KSGCNXAZROJSNW-UHFFFAOYSA-N"
"CHEMBL4297477";"BREPOCITINIB";"BREPOCITINIB|PF-06700841";"Small molecule";"3.0";"389.41";"";"";"1.79";"79.18";"7";"1";"0";"4";"N";"0.86";"10.91";"4.45";"1.55";"1.55";"2";"MOL";"0";"28";"8";"1";"0";"389.1776";"-1.50";"NEUTRAL";"C18H21F2N7O";"Cn1cc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1";"BUWBRTXGQRBBHG-MJBXVCDLSA-N"
"CHEMBL4299851";"PIFLUFOLASTAT";"DCFPYL|PIFLUFOLASTAT";"Small molecule";"4.0";"442.40";"1";"1";"0.19";"195.02";"6";"6";"1";"13";"N";"0.18";"2.99";"None";"-0.32";"-10.22";"1";"MOL";"0";"31";"12";"6";"2";"442.1500";"-0.59";"ACID";"C18H23FN4O8";"O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(F)nc1)C(=O)O)C(=O)O";"OLWVRJUNLXQDSP-RYUDHWBXSA-N"
"CHEMBL2105662";"LOMITAPIDE MESYLATE";"AEGR-733|AEGR-733 MESILATE|AEGR-733 MESYLATE|BMS-201038|BMS-201038-04|JUXTAPID|LOMITAPIDE MESILATE|LOMITAPIDE MESYLATE";"Small molecule";"4.0";"789.84";"";"";"8.38";"61.44";"3";"2";"2";"10";"N";"0.13";"12.27";"9.05";"7.90";"6.25";"4";"MOL";"0";"50";"5";"2";"2";"693.2790";"-0.87";"BASE";"C40H41F6N3O5S";"CS(=O)(=O)O.O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1";"QKVKOFVWUHNEBX-UHFFFAOYSA-N"
"CHEMBL4297190";"SURUFATINIB";"HMPL-012|SULFATINIB|SURUFATINIB";"Small molecule";"3.0";"480.59";"2";"6";"3.78";"112.24";"7";"3";"0";"10";"N";"0.32";"10.46";"7.50";"3.17";"2.82";"4";"MOL";"0";"34";"9";"3";"0";"480.1944";"-1.87";"NEUTRAL";"C24H28N6O3S";"Cc1cc2cc(Oc3ccnc(Nc4cccc(CS(=O)(=O)NCCN(C)C)c4)n3)ccc2[nH]1";"TTZSNFLLYPYKIL-UHFFFAOYSA-N"
"CHEMBL1615779";"IOBENGUANE I 131";"(131I)-MIBG|131 I-MIBG|131I-MIBG|3-IODOBENZYLGUANIDINE (131I)|3-IODOBENZYLGUANIDINE, I-131|AZEDRA|I-131 METAIODOBENZYLGUANIDINE|IOBENGUANE (131 I)|IOBENGUANE (131I)|IOBENGUANE I 131|IOBENGUANE I-131|IOBENGUANE, I-131|IODINE (131I) IOBENGUANE|M131IBG|METAIODOBENZYLGUANIDINE I-131|MIBG I-131";"Small molecule";"4.0";"279.10";"";"";"1.27";"61.90";"1";"3";"0";"2";"N";"0.43";"None";"11.75";"1.69";"-0.72";"1";"MOL";"0";"12";"3";"4";"0";"274.9919";"-1.20";"BASE";"C8H10IN3";"N=C(N)NCc1cccc([131I])c1";"PDWUPXJEEYOOTR-JRGAVVOBSA-N"
"CHEMBL4650333";"SERALUTINIB";"GB-002|GB002|PK-10571|SERALUTINIB";"Small molecule";"2.0";"469.55";"";"";"5.29";"98.26";"7";"2";"1";"8";"N";"0.36";"None";"4.00";"3.85";"3.85";"4";"MOL";"0";"35";"8";"2";"1";"469.2114";"-1.27";"NEUTRAL";"C27H27N5O3";"COc1ccc(-c2cncc(N[C@@H](C)c3cccc(NC(=O)c4cncc(C)c4)c3)n2)cc1OC";"JHJNPOSPVGRIAN-SFHVURJKSA-N"
"CHEMBL4303058";"GLYCIDIDAZOLE";"";"Small molecule";"2.0";"497.42";"";"";"-0.31";"215.06";"14";"1";"1";"14";"N";"0.20";"3.95";"3.39";"-1.86";"-4.36";"2";"MOL";"0";"35";"17";"1";"1";"497.1506";"-0.96";"ACID";"C18H23N7O10";"Cc1ncc([N+](=O)[O-])n1CCOC(=O)CN(CC(=O)O)CC(=O)OCCn1c([N+](=O)[O-])cnc1C";"AWSWJRUMDBPELJ-UHFFFAOYSA-N"
"CHEMBL1601669";"ALFACALCIDOL";".ALPHA.-CALCIDOL|1-ALPHA-VITAMIN D|1-HYDROXYCHOLECALCIFEROL|1-HYDROXYVITAMIN D3|1.ALPHA-HYDROXYCHOLECALCIFEROL|1.ALPHA.(OH)D3|1.ALPHA.-HYDROXYCHOLECALCIFEROL|1.ALPHA.-HYDROXYVITAMIN D3|ALFA D|ALFACALCIDOL|ALFAROL|ALPHA D3|ALPHACALCIDOL|ALPHAROL|ALSIODOL|BONDIOL|EINSALPHA|ETALPHA|ONE-ALPHA|OXYDEVIT|TEVABONE|UN ALFA|UN ALPHA";"Small molecule";"4.0";"400.65";"112";"492";"6.59";"40.46";"2";"2";"1";"6";"N";"0.53";"None";"None";"5.82";"5.82";"0";"MOL";"0";"29";"2";"2";"1";"400.3341";"2.54";"NEUTRAL";"C27H44O2";"C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O";"OFHCOWSQAMBJIW-AVJTYSNKSA-N"
"CHEMBL3301626";"BASIMGLURANT";"BASIMGLURANT|NOE-101|RG-7090|RG7090|RO-4917523|RO4917523|basimglurant";"Small molecule";"2.0";"325.77";"18";"54";"4.08";"30.71";"3";"0";"0";"1";"N";"0.50";"None";"5.11";"4.32";"4.31";"3";"MOL";"0";"23";"3";"0";"0";"325.0782";"-1.67";"NEUTRAL";"C18H13ClFN3";"Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(F)cc1";"UPZWINBEAHDTLA-UHFFFAOYSA-N"
"CHEMBL3707311";"VAMOROLONE";"9,11-DEHYDRO DEXAMETHASONE|9,11-DEHYDRODEXAMETHASONE ACETATE|VAMOROLONE|VAMOROLONE ACETATE|VBP-15|VBP-15 FREE ALCOHOL";"Small molecule";"2.0";"354.49";"";"";"4.17";"54.37";"3";"1";"0";"2";"N";"0.76";"12.54";"None";"4.06";"4.06";"0";"MOL";"0";"26";"3";"1";"0";"354.2195";"2.61";"NEUTRAL";"C23H30O3";"CCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@@]21C";"AJAMXPWEAPICIM-XCAPYKEYSA-N"
"CHEMBL4297364";"OXITROPIUM";"OXITROPIUM";"Small molecule";"4.0";"332.42";"";"";"1.45";"59.06";"4";"1";"0";"5";"N";"0.50";"None";"None";"-2.91";"-2.91";"1";"MOL";"0";"24";"5";"1";"0";"332.1856";"1.04";"NEUTRAL";"C19H26NO4+";"CC[N+]1(C)[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12";"NVOYVOBDTVTBDX-AGUVMIOSSA-N"
"CHEMBL2107757";"MANITIMUS";"FK-778|FK778|HMR 1715|HMR-1715|MANITIMUS|MNA-715";"Small molecule";"2.0";"309.25";"";"";"3.28";"96.91";"4";"2";"0";"4";"N";"0.51";"4.99";"None";"1.84";"-0.54";"1";"MOL";"0";"22";"5";"2";"0";"309.0725";"-1.57";"ACID";"C14H10F3N3O2";"N#CCC/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1";"OQUXVPJVBSENGK-QXMHVHEDSA-N"
"CHEMBL2311030";"ERGOLOID MESYLATES";"Alkergot|CO-DERGOCRINE MESILATE|CO-DERGOCRINE MESYLATE|CODERGOCRINE MESILATE|Circanol|DEAPRIL-ST|DIHYDROERGOTOXINE MESILATE|DIHYDROERGOTOXINE MESYLATE|DIHYDROERGOTOXINE METHANESULFONATE|DIHYDROGENATED ERGOT ALKALOIDS|Deapril|ERGOLOID MESILATES|ERGOLOID MESYLATES|Gerimal|HYDERGINE LC|HYDROGENATED ERGOT ALKALOIDS|Hydergine";"Small molecule";"4.0";"2715.32";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"2329.2744";"None";"None";"C134H184N20O32S4";"CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O.CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CCC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O";"PBKVEOSEPXMKDN-LZHUFOCISA-N"
"CHEMBL195591";"CO-TRIMOXAZOLE";"CO-TRIMOXAZOLE|COTRIMOXAZOLE";"Small molecule";"3.0";"542.62";"4";"38";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"542.1948";"None";"None";"C25H30N6O6S";"COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC.Cc1cc(CS(=O)(=O)c2ccc(N)cc2)no1";"CTNTUFQBOKZSPI-UHFFFAOYSA-N"
"CHEMBL494397";"METFORMIN XR";"METFORMIN XR";"Small molecule";"3.0";"165.63";"1";"2";"-1.24";"91.49";"2";"3";"0";"0";"N";"0.28";"None";"12.07";"-0.97";"-5.61";"0";"MOL";"0";"9";"5";"5";"0";"129.1014";"0.20";"BASE";"C4H12ClN5";"C/N=C(\N)N(C)C(=N)N.Cl";"GWWIHNWMWIJWRT-UHFFFAOYSA-N"
"CHEMBL1905073";"CHLORSULFAQUINOXALINE";"CHLOROQUINOXALINE SULFONAMIDE|CHLORSULFAQUINOXALINE|NSC-339004";"Small molecule";"2.0";"334.79";"80";"81";"2.67";"97.97";"5";"2";"0";"3";"N";"0.72";"6.64";"2.12";"2.16";"1.55";"3";"MOL";"0";"22";"6";"3";"0";"334.0291";"-1.53";"NEUTRAL";"C14H11ClN4O2S";"Nc1ccc(S(=O)(=O)Nc2cnc3c(Cl)cccc3n2)cc1";"CTSNHMQGVWXIEG-UHFFFAOYSA-N"
"CHEMBL4297647";"FURAPREVIR";"FURAPREVIR|TG-2349";"Small molecule";"3.0";"897.06";"";"";"6.61";"208.36";"12";"3";"3";"10";"N";"0.14";"3.74";"0.59";"6.50";"5.44";"4";"MOL";"0";"64";"16";"3";"3";"896.3779";"-0.03";"ACID";"C47H56N6O10S";"CC(C)Oc1ccc(-c2nc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)c3oc4ccccc4c3n2)cc1";"GZRNOYTVBWWFLJ-NTPALUMKSA-N"
"CHEMBL1737";"SILDENAFIL CITRATE";"NSC-744009|NSC-758669|REVATIO|SILDENAFIL (AS CITRATE)|SILDENAFIL CITRATE|UK-92,480-10|UK-92480-10|Viagra";"Small molecule";"4.0";"666.71";"26";"62";"1.61";"113.42";"8";"1";"0";"7";"N";"0.55";"7.63";"5.98";"1.23";"1.16";"3";"MOL";"0";"33";"10";"1";"0";"474.2049";"-1.51";"NEUTRAL";"C28H38N6O11S";"CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12.O=C(O)CC(O)(CC(=O)O)C(=O)O";"DEIYFTQMQPDXOT-UHFFFAOYSA-N"
"CHEMBL4300049";"UT-231B";"";"Small molecule";"2.0";"275.39";"";"";"0.37";"73.16";"5";"3";"0";"8";"N";"0.56";"12.93";"8.78";"0.32";"-1.08";"0";"MOL";"0";"19";"5";"3";"0";"275.2097";"0.45";"BASE";"C14H29NO4";"CCOCCCCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1C";"BBIRATBJZBAXFS-ZOBORPQBSA-N"
"CHEMBL3545413";"FLUMATINIB";"FLUMATINIB|FLUMBATINIB|Flumatinib|HH-GV678|HHGV-678";"Small molecule";"3.0";"562.60";"8";"25";"5.00";"99.17";"8";"2";"2";"7";"N";"0.32";"11.21";"7.55";"3.66";"3.26";"4";"MOL";"0";"41";"9";"2";"2";"562.2416";"-1.78";"NEUTRAL";"C29H29F3N8O";"Cc1ncc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1";"BJCJYEYYYGBROF-UHFFFAOYSA-N"
"CHEMBL3989866";"BICTEGRAVIR";"BICTEGRAVIR|GS-9883|GS-9883-01";"Small molecule";"4.0";"449.39";"2";"2";"1.63";"100.87";"6";"2";"0";"3";"N";"0.74";"9.81";"None";"1.36";"1.35";"2";"MOL";"0";"32";"8";"2";"0";"449.1199";"-0.38";"NEUTRAL";"C21H18F3N3O5";"O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C2";"SOLUWJRYJLAZCX-LYOVBCGYSA-N"
"CHEMBL3984425";"EGANELISIB";"EGANELISIB|IPI-549|PI3K-GAMMA INHIBITOR IPI-549";"Small molecule";"2.0";"528.58";"26";"72";"3.24";"125.13";"9";"2";"1";"4";"N";"0.34";"10.95";"2.26";"3.99";"3.99";"6";"MOL";"0";"40";"10";"3";"1";"528.2022";"-1.43";"NEUTRAL";"C30H24N8O2";"C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1";"XUMALORDVCFWKV-IBGZPJMESA-N"
"CHEMBL2103825";"CETILISTAT";"ATL-962|CETILISTAT";"Small molecule";"2.0";"401.59";"2";"7";"7.36";"52.33";"4";"0";"1";"16";"N";"0.28";"None";"None";"9.26";"9.26";"2";"MOL";"0";"29";"4";"0";"1";"401.2930";"-0.26";"NEUTRAL";"C25H39NO3";"CCCCCCCCCCCCCCCCOc1nc2ccc(C)cc2c(=O)o1";"MVCQKIKWYUURMU-UHFFFAOYSA-N"
"CHEMBL1922235";"DAREXABAN";"DAREXABAN|Darexaban|TANEXABAN|YM-150|YM150";"Small molecule";"3.0";"474.56";"9";"11";"4.05";"94.14";"6";"3";"0";"6";"N";"0.47";"8.32";"8.95";"2.96";"2.35";"3";"MOL";"0";"35";"8";"3";"0";"474.2267";"-0.95";"BASE";"C27H30N4O4";"COc1ccc(C(=O)Nc2cccc(O)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1";"IJNIQYINMSGIPS-UHFFFAOYSA-N"
"CHEMBL2105668";"ORVEPITANT MALEATE";"GW-823296B|GW823296B|ORVEPITANT MALEATE";"Small molecule";"2.0";"744.71";"";"";"6.80";"47.10";"3";"0";"2";"4";"N";"0.35";"None";"7.70";"5.26";"4.78";"2";"MOL";"0";"44";"6";"0";"2";"628.2648";"-0.83";"NEUTRAL";"C35H39F7N4O6";"Cc1cc(F)ccc1[C@H]1C[C@@H](N2CCN3C(=O)CC[C@H]3C2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(O)/C=C\C(=O)O";"IPACOHTZCSBGBV-WUXDIRCFSA-N"
"CHEMBL4297211";"CEFIDEROCOL SULFATE TOSYLATE";"CEFIDEROCOL SULFATE TOSYLATE|Fetroja|GSK-2696266D|GSK2696266D|S-649266D";"Small molecule";"4.0";"3061.60";"";"";"-0.18";"256.90";"14";"6";"3";"13";"N";"0.05";"2.69";"3.98";"-2.93";"-5.66";"2";"MOL";"0";"50";"17";"7";"3";"751.1497";"0.01";"ACID";"C118H138Cl3N21O47S11";"CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O.CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O.CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.O.O=S(=O)([O-])[O-]";"QNMVZYPDWLKAJC-RXVBEKIDSA-N"
"CHEMBL4594294";"VOCACAPSAICIN";"CA-008|VOCACAPSAICIN";"Small molecule";"2.0";"459.63";"";"";"4.66";"79.90";"5";"2";"0";"12";"N";"0.35";"None";"9.71";"4.32";"2.06";"1";"MOL";"0";"33";"7";"2";"0";"459.3097";"0.05";"BASE";"C26H41N3O4";"CNCC1CCCCN1C(=O)Oc1ccc(CNC(=O)CCCC/C=C/C(C)C)cc1OC";"BXAQOVOOXOHMFY-YRNVUSSQSA-N"
"CHEMBL3907479";"FGFR INHIBITOR DEBIO 1347";"FGFR inhibitor debio 1347";"Small molecule";"2.0";"356.39";"281";"318";"3.35";"105.38";"5";"3";"0";"3";"N";"0.43";"12.17";"6.73";"2.86";"2.78";"5";"MOL";"0";"27";"7";"4";"0";"356.1386";"-1.65";"NEUTRAL";"C20H16N6O";"Cc1nc2ccc(-n3ncc(C(=O)c4cc5ccccc5[nH]4)c3N)cc2[nH]1";"BEMNJULZEQTDJY-UHFFFAOYSA-N"
"CHEMBL4297608";"ELDECALCITOL";"ED-71|ELDECALCITOL";"Small molecule";"3.0";"490.73";"";"";"5.08";"90.15";"5";"4";"1";"10";"N";"0.32";"13.38";"None";"3.67";"3.67";"0";"MOL";"0";"35";"5";"4";"1";"490.3658";"2.35";"NEUTRAL";"C30H50O5";"C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O";"FZEXGDDBXLBRTD-AYIMTCTASA-N"
"CHEMBL3260771";"BGC-20-1531";"AP-1531|BGC 20-1531|BGC-20-1531|BGC20-1531|PGN 1531";"Small molecule";"2.0";"514.54";"19";"30";"4.66";"107.73";"7";"1";"0";"8";"N";"0.38";"3.61";"4.24";"3.79";"3.48";"4";"MOL";"0";"35";"8";"1";"0";"492.1355";"-1.27";"ACID";"C26H23N2NaO6S";"COc1ccc(-c2ccc(OCc3cc(C(=O)[N-]S(=O)(=O)c4ccccc4C)oc3C)cc2)nc1.[Na+]";"TVDHMDXPKGMXRT-UHFFFAOYSA-M"
"CHEMBL1822792";"MK-2461";"MK-2461";"Small molecule";"2.0";"495.56";"300";"383";"2.15";"115.65";"8";"1";"0";"6";"N";"0.44";"10.52";"3.07";"1.05";"1.05";"4";"MOL";"0";"35";"10";"1";"0";"495.1576";"-1.44";"NEUTRAL";"C24H25N5O5S";"CN(C[C@@H]1COCCO1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1";"JGEBLDKNWBUGRZ-HXUWFJFHSA-N"
"CHEMBL4072756";"AZD-5423";"AZD 5423|AZD-5423|AZD5423";"Small molecule";"2.0";"487.45";"11";"31";"5.36";"65.38";"5";"1";"1";"7";"N";"0.36";"7.36";"0.88";"5.26";"4.99";"4";"MOL";"0";"35";"6";"1";"1";"487.1519";"-1.09";"NEUTRAL";"C25H21F4N3O3";"COc1cccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)C(F)(F)F)c1";"FCNQMDSJHADDFT-WNSKOXEYSA-N"
"CHEMBL3989938";"FOSMETPANTOTENATE";"FOSMETPANTOTENATE|RE-024";"Small molecule";"3.0";"474.45";"";"";"1.41";"149.49";"9";"3";"0";"13";"N";"0.28";"10.24";"None";"0.54";"0.54";"1";"MOL";"0";"32";"11";"3";"1";"474.1767";"-0.05";"NEUTRAL";"C20H31N2O9P";"COC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(N[C@@H](C)C(=O)OC)Oc1ccccc1";"HUWUHKIPYXWUPN-YVRVQSMLSA-N"
"CHEMBL4285417";"CERALASERTIB";"ATR KINASE INHIBITOR AZD6738|AZD 6738|AZD-6738|AZD6738|CERALASERTIB";"Small molecule";"3.0";"412.52";"29";"78";"2.86";"107.85";"7";"2";"0";"4";"N";"0.68";"None";"5.49";"2.26";"2.25";"1";"MOL";"0";"29";"8";"2";"0";"412.1681";"-0.71";"NEUTRAL";"C20H24N6O2S";"C[C@@H]1COCCN1c1cc(C2([S@](C)(=N)=O)CC2)nc(-c2cc[nH]c3nccc2-3)n1";"OHUHVTCQTUDPIJ-JYCIKRDWSA-N"
"CHEMBL3544943";"BMS-863233";"BMS-863233|XL-413";"Small molecule";"2.0";"326.18";"";"";"2.75";"70.92";"4";"2";"0";"1";"N";"0.72";"7.49";"9.47";"0.63";"0.40";"3";"MOL";"0";"20";"5";"2";"0";"289.0618";"-0.40";"BASE";"C14H13Cl2N3O2";"Cl.O=c1[nH]c(C2CCCN2)nc2c1oc1ccc(Cl)cc12";"UNDKJUKLBNARIZ-UHFFFAOYSA-N"
"CHEMBL2103742";"MANGANESE SULFATE";"MANGANESE SULFATE|MANGANUM SULPHURICUM";"Small molecule";"4.0";"169.02";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"1";"None";"None";"None";"None";"150.8898";"None";"None";"H2MnO5S";"";""
"CHEMBL2107529";"SUCRALOSE";"1',4',6'-TRICHLORO-GALACTOSUCROSE|4,1',6'-TRICHLOROGALACTOSUCROSE|ASPASVIT|E-955|INS NO.955|INS-955|NSC-759272|SAN SWEET SA 8020|SANSWEET SU 100|SPLENDA|SUCRALOSE|SUCRAZIT|TRICHLOROGALACTOSUCROSE";"Small molecule";"3.0";"397.64";"1";"1";"-1.66";"128.84";"8";"5";"0";"5";"N";"0.35";"11.91";"None";"-0.47";"-0.47";"0";"MOL";"0";"23";"8";"5";"0";"396.0146";"1.75";"NEUTRAL";"C12H19Cl3O8";"OC[C@@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@H]1Cl";"BAQAVOSOZGMPRM-KBFHZYTNSA-N"
"CHEMBL1078549";"PAEONIFLORIN";"NSC-178886|PAEONIFLORIN|PEONIFLORIN";"Small molecule";"3.0";"480.47";"7";"13";"-1.36";"164.37";"11";"5";"1";"6";"N";"0.31";"11.54";"None";"-0.39";"-0.39";"1";"MOL";"0";"34";"11";"5";"1";"480.1632";"2.29";"NEUTRAL";"C23H28O11";"C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@@H]3C[C@]12O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O";"YKRGDOXKVOZESV-QYDSDWLYSA-N"
"CHEMBL3989693";"LEVALBUTEROL TARTRATE";"LEVALBUTEROL TARTRATE|LEVOSALBUTAMOL TARTRATE|XOPENEX HFA|Xopenex";"Small molecule";"4.0";"628.72";"";"";"1.31";"72.72";"4";"4";"0";"4";"N";"0.64";"10.12";"9.40";"0.34";"-1.32";"1";"MOL";"0";"17";"4";"4";"0";"239.1521";"0.56";"BASE";"C30H48N2O12";"CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1.CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1.O=C(O)C(O)C(O)C(=O)O";"VNVNZKCCDVFGAP-NMFAMCKASA-N"
"CHEMBL3833406";"PAPAVERETUM";"";"Small molecule";"4.0";"924.10";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"923.4357";"None";"None";"C55H61N3O10";"CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.COc1ccc2c3c1OC1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314";"IAWXESBTFLIKNX-MMWHECRDSA-N"
"CHEMBL2364623";"PLAZOMICIN SULFATE";"ACHN-490|PLAZOMICIN HEMIPENTASULFATE|PLAZOMICIN SULFATE|ZEMDRI";"Small molecule";"4.0";"690.77";"";"";"-5.36";"269.29";"15";"11";"3";"13";"N";"0.09";"12.39";"9.76";"-6.10";"-14.22";"0";"MOL";"0";"41";"16";"14";"3";"592.3432";"1.70";"BASE";"C25H50N6O14S";"CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CNCCO)=CC[C@H]3N)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CCN)OC[C@]1(C)O.O=S(=O)(O)O";"SFTBRKHJMASSAP-BGJNVEJLSA-N"
"CHEMBL1200660";"ISOSORBIDE";"1,4:3,6-DIANHYDRO-D-GLUCITOL|AT-101|D-GLUCITOL, 1,4:3,6-DIANHYDRO-|ISOBIDE|ISOSORBIDE|Ismotic|NSC-40725";"Small molecule";"4.0";"146.14";"10";"28";"-1.49";"58.92";"4";"2";"0";"0";"N";"0.44";"13.03";"None";"-1.41";"-1.41";"0";"MOL";"0";"10";"4";"2";"0";"146.0579";"1.16";"NEUTRAL";"C6H10O4";"O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O";"KLDXJTOLSGUMSJ-JGWLITMVSA-N"
"CHEMBL2104287";"DIBENZEPIN HYDROCHLORIDE";"DIBENZEPIN HCL|DIBENZEPIN HYDROCHLORIDE|HF 1927|HF-1927|NOVERIL|NSC-169412";"Small molecule";"4.0";"331.85";"3";"9";"2.98";"26.79";"3";"0";"0";"3";"Y";"0.87";"None";"8.23";"2.64";"1.75";"2";"MOL";"0";"22";"4";"0";"0";"295.1685";"-0.89";"NEUTRAL";"C18H22ClN3O";"CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21.Cl";"RJPZIQRLRMWPRF-UHFFFAOYSA-N"
"CHEMBL189963";"PALBOCICLIB";"IBRANCE|PALBOCICLIB|PD-0332991";"Small molecule";"4.0";"447.54";"884";"1235";"2.97";"105.04";"9";"2";"0";"5";"N";"0.58";"11.34";"8.86";"2.77";"1.30";"3";"MOL";"0";"33";"9";"2";"0";"447.2383";"-1.06";"BASE";"C24H29N7O2";"CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O";"AHJRHEGDXFFMBM-UHFFFAOYSA-N"
"CHEMBL218394";"BOCEPREVIR";"BOCEPREVIR|EBP 520|EBP-520|SCH 503034|SCH-503034|VICTRELIS";"Small molecule";"4.0";"519.69";"54";"432";"1.71";"150.70";"5";"4";"1";"8";"N";"0.36";"12.44";"None";"1.78";"1.78";"0";"MOL";"0";"37";"10";"5";"1";"519.3421";"0.23";"NEUTRAL";"C27H45N5O5";"CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C";"LHHCSNFAOIFYRV-DOVBMPENSA-N"
"CHEMBL180022";"NERATINIB";"CDP-820|HKI-272|NERATINIB|Neratinib|WAY-179272";"Small molecule";"4.0";"557.05";"754";"2447";"5.93";"112.40";"8";"2";"2";"11";"N";"0.22";"12.55";"8.81";"4.47";"3.05";"4";"MOL";"0";"40";"9";"2";"2";"556.1990";"-1.65";"BASE";"C30H29ClN6O3";"CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C";"JWNPDZNEKVCWMY-VQHVLOKHSA-N"
"CHEMBL1200560";"GUANABENZ ACETATE";"GUANABENZ ACETATE|GUANABENZ MONOACETATE|NSC-757044|WY-8678|WY-8678 ACETATE|Wytensin";"Small molecule";"4.0";"291.14";"17";"43";"1.81";"74.26";"2";"3";"0";"2";"N";"0.41";"None";"8.18";"2.18";"1.34";"1";"MOL";"0";"14";"4";"4";"0";"230.0126";"-1.54";"NEUTRAL";"C10H12Cl2N4O2";"CC(=O)O.N=C(N)N/N=C/c1c(Cl)cccc1Cl";"MCSPBPXATWBACD-GAYQJXMFSA-N"
"CHEMBL333826";"DEQUALINIUM";"DEQUALINIUM|DEQUALINIUM CATION|Dequalinium";"Small molecule";"4.0";"456.68";"57";"134";"6.17";"59.80";"2";"2";"1";"11";"N";"0.21";"None";"None";"-3.59";"-3.59";"4";"MOL";"0";"34";"4";"4";"1";"456.3242";"-0.05";"NEUTRAL";"C30H40N4+2";"Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21";"PCSWXVJAIHCTMO-UHFFFAOYSA-P"
"CHEMBL956";"SUPROFEN";"NSC-303611|P-(2-THENOYL)HYDRATROPIC ACID|P-2-THENOYLHYDRATROPIC ACID|Profenal|R-25,061|R-25061|RACEMIC SUPROFEN|SRENDAM|SULPROLTIN|SUPROFEN|SUTOPROFEN|TN-762|TOPALGIC";"Small molecule";"4.0";"260.31";"28";"99";"3.17";"54.37";"3";"1";"0";"4";"N";"0.86";"4.01";"None";"3.53";"0.37";"2";"MOL";"0";"18";"3";"1";"0";"260.0507";"-0.81";"ACID";"C14H12O3S";"CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1";"MDKGKXOCJGEUJW-UHFFFAOYSA-N"
"CHEMBL971";"PENTOBARBITAL SODIUM";"AUROPAN|BARPENTAL|BIOSEDAN|Beuthanasia|DIABUTAL|EMBUTAL|ENTOBAR|ETAMINAL SODIUM|ETHAMINAL SODIUM|EUTHANYL|EUTHATAL|Euthanase|Euthatal|ISOBARB|MEBUBARBITAL SODIUM|MEBUMAL SODIUM|NAPENTAL|NARCOREN|NEMBUTAL|NSC-10816|Nembutal Sodium|PACIFAN|PENTAL|PENTOBARBITAL SODIUM|PENTOBARBITAL SODIUM SALT|PENTOBARBITONE SODIUM|PENTONAL|PENTONE|PRAECICALM|Pentobarbitone Sodium|RS-PENTOBARBITAL SODIUM|SAGATAL|SODIUM ETHAMINAL|SODIUM NEMBUTAL|SODIUM PENTAL|SODIUM PENTOBARBITAL|SODIUM PENTOBARBITONE|SODIUM PENTOBARBITURATE|SODIUM-PENT|SOLUBLE PENTOBARBITAL|SOMNOPENTYL|SOMNOTOL|SOPENTAL|SOTYL|Sagatal|V-PENTO|VETBUTAL";"Small molecule";"4.0";"248.26";"2";"23";"1.18";"75.27";"3";"2";"0";"4";"N";"0.71";"7.48";"None";"1.89";"1.64";"0";"MOL";"0";"16";"5";"2";"0";"226.1317";"0.29";"NEUTRAL";"C11H17N2NaO3";"CCCC(C)C1(CC)C(=O)N=C([O-])NC1=O.[Na+]";"QGMRQYFBGABWDR-UHFFFAOYSA-M"
"CHEMBL313006";"DALCETRAPIB";"DALCETRAPIB|JTT-705|RO-4607381|RO4607381";"Small molecule";"3.0";"389.61";"5";"18";"6.68";"46.17";"3";"1";"1";"8";"N";"0.50";"13.05";"None";"7.92";"7.92";"1";"MOL";"0";"27";"3";"1";"1";"389.2389";"-0.34";"NEUTRAL";"C23H35NO2S";"CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1";"YZQLWPMZQVHJED-UHFFFAOYSA-N"
"CHEMBL252556";"IDEBENONE";"HYDROXYDECYL UBIQUINONE|IDEBENONE|NSC-759228|ORISTAR HDU|Raxone|SOVRIMA";"Small molecule";"4.0";"338.44";"147";"880";"3.46";"72.83";"5";"1";"0";"12";"N";"0.44";"None";"None";"3.57";"3.57";"0";"MOL";"0";"24";"5";"1";"0";"338.2093";"1.39";"NEUTRAL";"C19H30O5";"COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O";"JGPMMRGNQUBGND-UHFFFAOYSA-N"
"CHEMBL1200733";"DESFLURANE";"DESFLURANE|I-653|Suprane";"Small molecule";"4.0";"168.04";"3";"54";"2.08";"9.23";"1";"0";"0";"2";"Y";"0.57";"None";"None";"2.40";"2.40";"0";"MOL";"0";"10";"1";"0";"0";"168.0010";"-0.64";"NEUTRAL";"C3H2F6O";"FC(F)OC(F)C(F)(F)F";"DPYMFVXJLLWWEU-UHFFFAOYSA-N"
"CHEMBL3833388";"PRAJMALIUM BITARTRATE";"GT-1012|N-PROPYLAJMALINE BITARTRATE|N-PROPYLAJMALINIUM TARTRATE|NEO GILURYTHMAL|NEO-GILURYTMAL|NPA-P|NPAP|PRAJMALINE BITARTRATE|PRAJMALINE HYDROGEN TARTRATE|PRAJMALIUM BITARTRATE";"Small molecule";"4.0";"518.61";"";"";"2.48";"43.70";"3";"2";"0";"3";"N";"0.80";"12.01";"None";"-1.43";"-1.43";"1";"MOL";"0";"27";"4";"2";"0";"369.2537";"1.49";"NEUTRAL";"C27H38N2O8";"CCC[N+]12[C@H](O)[C@@H](CC)[C@@H]3C[C@H]1[C@@H]1N(C)c4ccccc4[C@]14C[C@H]2[C@@H]3[C@H]4O.O=C([O-])C(O)C(O)C(=O)O";"VZAUGYDMVQSQAO-BAYLNNJJSA-M"
"CHEMBL2107611";"SODIUM SULFIDE";"NSC-41874|SODIUM SULFIDE NONAHYDRATE";"Small molecule";"2.0";"78.05";"5";"12";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"77.9516";"None";"None";"Na2S";"[Na+].[Na+].[S-2]";"GRVFOGOEDUUMBP-UHFFFAOYSA-N"
"CHEMBL1752";"DYPHYLLINE";"DILOR|DILOR-400|DIPROPHYLLINE|DYPHILLINE|DYPHYLLINE|Dyphylline|GLYPHYLLINE|Lufyllin|NEOTHYLLINE|NSC-14305";"Small molecule";"4.0";"254.25";"121";"780";"-2.21";"102.28";"8";"2";"0";"3";"N";"0.65";"13.90";"None";"-1.87";"-1.87";"2";"MOL";"0";"18";"8";"2";"0";"254.1015";"-0.83";"NEUTRAL";"C10H14N4O4";"Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O";"KSCFJBIXMNOVSH-UHFFFAOYSA-N"
"CHEMBL128748";"DIMETHYLCURCUMIN";"ASCJ-9|CHC-004|DIMETHYLCURCUMIN|GO-Y-025|Go-Y025";"Small molecule";"2.0";"396.44";"24";"49";"4.46";"74.22";"6";"1";"0";"9";"N";"0.38";"9.04";"None";"4.05";"4.04";"2";"MOL";"0";"29";"6";"1";"0";"396.1573";"0.62";"NEUTRAL";"C23H24O6";"COc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC)c(OC)c2)cc1OC";"ZMGUKFHHNQMKJI-CIOHCNBKSA-N"
"CHEMBL4301898";"E133";"";"Small molecule";"4.0";"832.06";"3";"9";"9.31";"139.08";"8";"2";"2";"15";"N";"0.08";"-2.26";"3.73";"5.64";"5.86";"5";"MOL";"0";"59";"10";"2";"2";"831.3012";"-0.69";"ACID";"C47H49N3O7S2";"CCOc1ccc(Nc2ccc(/C(=C3/C=C/C(=[N+](/CC)Cc4cccc(S(=O)(=O)[O-])c4)C=C3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)O)c4)cc3C)cc2)cc1";"YVNQAIFQFWTPLQ-UHFFFAOYSA-N"
"CHEMBL46399";"PHENAZOCINE";"IDS-NP-008|PHENAZOCINE|PHENETHYLAZOCINE|PHENOBENZORPHAN";"Small molecule";"4.0";"321.46";"6";"15";"4.16";"23.47";"2";"1";"0";"3";"N";"0.92";"9.96";"10.86";"4.08";"1.97";"2";"MOL";"0";"24";"2";"1";"0";"321.2093";"1.08";"BASE";"C22H27NO";"CC1C2Cc3ccc(O)cc3C1(C)CCN2CCc1ccccc1";"ZQHYKVKNPWDQSL-UHFFFAOYSA-N"
"CHEMBL3291398";"LEFAMULIN";"BC-3781|LEFAMULIN";"Small molecule";"4.0";"507.74";"10";"28";"3.87";"109.85";"7";"3";"1";"5";"N";"0.38";"None";"10.08";"2.90";"0.38";"0";"MOL";"0";"35";"6";"4";"1";"507.3018";"1.83";"BASE";"C28H45NO5S";"C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@@H](N)C[C@H]2O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O";"KPVIXBKIJXZQJX-FCEONZPQSA-N"
"CHEMBL714";"ALBUTEROL";"AEROLIN|AEROLIN 400|AEROLIN AUTO|AIROMIR|AIRSALB|ALBUTEROL|ASMASAL CLICKHALER|ASMASAL SPACEHALER|ASMAVEN|ASMAVENT|Accuneb|COBUTOLIN|COMBIVENT|COMBIVENT UDVS|Combivent|Duoneb|ETINOLINE|IPRAMOL STERI-NEB|KENTAMOL|LIBETIST|MAXIVENT|NSC-757417|PROVENTIL-HFA|Proair HFA|Proventil|Proventil HFA|RIMASAL|SALAMOL E-BREATHE|SALAPIN|SALBULIN NOVOLIZER|SALBUTAMOL|SALBUTAMOLUM|SALBUVENT|SALIPRANEB|SCH 13949W|SCH-13949W|STERI-NEB SALAMOL|VENTMAX SR|VENTODISKS|VENTOLIN CR|VENTOLIN E-BREATHE|VENTOLINE|VOLMAX|Ventolin|Ventolin HFA|Volmax";"Small molecule";"4.0";"239.31";"164";"534";"1.31";"72.72";"4";"4";"0";"4";"N";"0.64";"10.12";"9.40";"0.34";"-1.32";"1";"MOL";"0";"17";"4";"4";"0";"239.1521";"0.56";"BASE";"C13H21NO3";"CC(C)(C)NCC(O)c1ccc(O)c(CO)c1";"NDAUXUAQIAJITI-UHFFFAOYSA-N"
"CHEMBL127";"MEROPENEM";"ICI 194,660|ICI-194660|MERONEM|MEROPENEM|MEROPENEM (AS TRIHYDRATE)|MEROPENEM ANHYDROUS|MEROPENEM HYDRATE|MEROPENEM TRIHYDRATE|MEROPENEM, ANHYDROUS|MERREM I.V.|Merrem|Merrem i.v.|NSC-759621|SM-7338";"Small molecule";"4.0";"383.47";"340";"6310";"-0.31";"110.18";"6";"3";"0";"5";"N";"0.56";"3.28";"9.39";"-4.35";"-4.36";"0";"MOL";"0";"26";"8";"3";"0";"383.1515";"0.78";"ZWITTERION";"C17H25N3O5S";"C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12";"DMJNNHOOLUXYBV-PQTSNVLCSA-N"
"CHEMBL1060";"SODIUM PHOSPHATE";"E-339(II)|FEMA NO. 2398|INS NO.339(II)|INS-339(II)|NEUTRAL SOD PHOS|SODIUM ORTHOPHOSPHATE|SODIUM PHOSPHATE|SODIUM PHOSPHATE DIBASIC|SODIUM PHOSPHATE, DIBASIC ANHYDROUS|SODIUM PHOSPHATE, DIBASIC, ANHYDROUS|SODIUM PHOSPHATE, UNSPECIFIED";"Small molecule";"4.0";"141.96";"13";"25";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"141.9408";"None";"None";"HNa2O4P";"O=P([O-])([O-])O.[Na+].[Na+]";"BNIILDVGGAEEIG-UHFFFAOYSA-L"
"CHEMBL3989571";"SPECTINOMYCIN HYDROCHLORIDE";"Actinospectacin|Espectinomicina|M-141|NSC-248616|NSC-757319|SPECTINOMYCIN DIHYDROCHLORIDE|SPECTINOMYCIN HCL|SPECTINOMYCIN HCL PENTAHYDRATE|SPECTINOMYCIN HYDROCHLORIDE|SPECTINOMYCINI HYDROCHLORIDUM|Spectam|Stanilo|Trobicin|U-18,409AE|U-18409AE";"Small molecule";"4.0";"495.35";"2";"4";"-2.93";"129.51";"9";"5";"0";"2";"N";"0.36";"8.66";"9.17";"-2.20";"-3.09";"0";"MOL";"0";"23";"9";"5";"0";"332.1584";"2.43";"BASE";"C14H36Cl2N2O12";"CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O.Cl.Cl.O.O.O.O.O";"DCHJOVNPPSBWHK-UXXUFHFZSA-N"
"CHEMBL225072";"PEMETREXED";"ALIMTA|LY-2315|LY-231514|LY231514|NSC-698037|PEMETREXED|PEMFEXY";"Small molecule";"4.0";"427.42";"109";"514";"0.67";"191.26";"6";"6";"1";"9";"N";"0.29";"3.34";"2.97";"0.43";"-5.55";"3";"MOL";"0";"31";"11";"7";"2";"427.1492";"0.07";"ACID";"C20H21N5O6";"Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1";"WBXPDJSOTKVWSJ-ZDUSSCGKSA-N"
"CHEMBL897";"PROBENECID";"BENURYL|Benemid|HC 5006|NSC-18786|P-(DIPROPYLSULFAMOYL)BENZOIC ACID|PROBALAN|PROBENATE|PROBENECID|PROBENECIDUM|Probampicin|Probecid|Probenecid";"Small molecule";"4.0";"285.37";"189";"904";"2.20";"74.68";"3";"1";"0";"7";"N";"0.83";"3.53";"None";"2.44";"-0.92";"1";"MOL";"0";"19";"5";"1";"0";"285.1035";"-1.32";"ACID";"C13H19NO4S";"CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1";"DBABZHXKTCFAPX-UHFFFAOYSA-N"
"CHEMBL1707007";"GLUCOSAMINE HYDROCHLORIDE";"ALATERIS|ARDERN|BIO-HEALTH|BR PHARM|CHITOSAMINE HYDROCHLORIDE|COSAMIN|COZACHEW FIZZ|COZACHEW FIZZ COMBI|COZACHEW MELTDOWN 1500|COZACHEW MELTDOWN COMBI|D-GLUCOSAMINE HYDROCHLORIDE|FLEXI-MELT|FOSACHEW|FOSAVEG|GLUCOSAMINE (AS HYDROCHLORIDE)|GLUCOSAMINE HCL|GLUCOSAMINE HCL MELTDOWN|GLUCOSAMINE HYDROCHLORIDE|GLUCOSAMINE HYDROCHLORIDE |GOSACHEW|GOSAVEG|JOINT-FLEX DAILY|NSC-234443|NSC-758|PRO COXAM";"Small molecule";"4.0";"215.63";"7";"7";"-3.25";"116.17";"6";"5";"0";"1";"N";"0.29";"11.73";"8.23";"-3.04";"-3.93";"0";"MOL";"0";"12";"6";"6";"1";"179.0794";"2.14";"NEUTRAL";"C6H14ClNO5";"Cl.N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O";"QKPLRMLTKYXDST-NSEZLWDYSA-N"
"CHEMBL1420319";"CB-103";"CB-103";"Small molecule";"2.0";"242.32";"20";"40";"3.75";"48.14";"3";"1";"0";"2";"N";"0.87";"None";"2.38";"3.57";"3.57";"2";"MOL";"0";"18";"3";"2";"0";"242.1419";"-1.37";"NEUTRAL";"C15H18N2O";"CC(C)(C)c1ccc(Oc2ccc(N)cn2)cc1";"WHIWGRCYMQLLAO-UHFFFAOYSA-N"
"CHEMBL2096633";"MAGNESIUM TRISILICATE";"MAG TRISIL CO|MAGNESIUM SILICATES MAGNESIUM TRISILICATE|MAGNESIUM TRISILICATE|Trimax";"Small molecule";"4.0";"260.86";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"215.9214";"None";"None";"Mg2O8Si3";"O=[Si]([O-])O[Si]([O-])([O-])O[Si](=O)[O-].[Mg+2].[Mg+2]";"GXGAKHNRMVGRPK-UHFFFAOYSA-N"
"CHEMBL1528";"SODIUM FLUORIDE";"DENTALFLUORO|DENTIPLUS|DURAPHAT|EN-DE-KAY|FLUOR RET|FLUOR-A-DAY|FLUORIDE (AS SODIUM FLUORIDE)|FLUORIDE (AS SODIUM)|FLUORIGARD|FLUORIGARD DAILY|FLUORIGARD WEEKLY|Fluorinse|Minute-Gel|NAFRIL RET|NATRII FLUORIDUM|NATRUM FLUORATUM|NSC-77385|Neutra Care|OSSIN|OSTEOFLUOR|PERGANTENE|POINT-TWO|Pediaflor|SODIUM FLUORIDE|SODIUM FLUORIDE (NAF)|Sodium Fluoride|ZYMAFLUOR";"Small molecule";"4.0";"41.99";"13";"79";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"41.9882";"None";"None";"FNa";"[F-].[Na+]";"PUZPDOWCWNUUKD-UHFFFAOYSA-M"
"CHEMBL251940";"PERICIAZINE";"NEULACTIL|NSC-758641|PERICIAZINE|PERICYAZINE|PROPERICIAZINE|RP 8909|RP-8909|SKF 20716|SKF-20716";"Small molecule";"4.0";"365.50";"19";"40";"4.01";"50.50";"5";"1";"0";"4";"N";"0.89";"None";"8.37";"3.11";"2.09";"2";"MOL";"0";"26";"4";"1";"0";"365.1562";"-1.31";"NEUTRAL";"C21H23N3OS";"N#Cc1ccc2c(c1)N(CCCN1CCC(O)CC1)c1ccccc1S2";"LUALIOATIOESLM-UHFFFAOYSA-N"
"CHEMBL1201196";"SERTACONAZOLE";"Demofix|Ertaczo|FI-7045|SERTACONAZOLE";"Small molecule";"4.0";"437.78";"11";"31";"7.02";"27.05";"4";"0";"1";"6";"N";"0.32";"None";"6.48";"6.23";"6.19";"4";"MOL";"0";"27";"3";"0";"1";"435.9971";"-1.17";"NEUTRAL";"C20H15Cl3N2OS";"Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1";"JLGKQTAYUIMGRK-UHFFFAOYSA-N"
"CHEMBL1200829";"GLUCONOLACTONE";".DELTA.-D-GLUCONOLACTONE|D-GLUCONIC ACID .DELTA.-LACTONE|D-GLUCONIC ACID DELTA-LACTONE|D-GLUCONO-1,5-LACTONE|DELTA-GLUCONOLACTONE|E-575|E575|FUJIGLUCON|GLUCONO .DELTA. LACTONE|GLUCONO .DELTA.-LACTONE|GLUCONO DELTA-LACTONE|GLUCONO-DELTA-LACTONE|GLUCONOLACTONE|INS NO.575|INS-575|LYSACTONE|NSC-34393|NSC-758238|RIKEN LACTONE";"Small molecule";"4.0";"178.14";"6";"8";"-3.01";"107.22";"6";"4";"0";"1";"N";"0.32";"11.62";"None";"-2.75";"-2.75";"0";"MOL";"0";"12";"6";"4";"0";"178.0477";"2.40";"NEUTRAL";"C6H10O6";"O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O";"PHOQVHQSTUBQQK-SQOUGZDYSA-N"
"CHEMBL3989694";"OLANZAPINE PAMOATE";"OLANZAPINE (AS EMBONATE)|OLANZAPINE EMBONATE|OLANZAPINE PAMOATE|OLANZAPINE PAMOATE ANHYDROUS|OLANZAPINE PAMOATE MONOHYDRATE|ZYPADHERA|ZYPREXA RELPREVV";"Small molecule";"4.0";"718.83";"";"";"3.44";"30.87";"5";"1";"0";"0";"N";"0.81";"13.17";"7.24";"3.39";"3.16";"2";"MOL";"0";"22";"4";"1";"0";"312.1409";"-0.99";"NEUTRAL";"C40H38N4O7S";"Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1.O.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O";"ZIMCQJVMPKQQPB-UHFFFAOYSA-N"
"CHEMBL142635";"NAFTOPIDIL";"FLIVAS|NAFTOPIDIL|NSC-759293";"Small molecule";"3.0";"392.50";"60";"168";"3.41";"45.17";"5";"1";"0";"7";"N";"0.67";"None";"7.35";"3.77";"3.50";"3";"MOL";"0";"29";"5";"1";"0";"392.2100";"-1.03";"NEUTRAL";"C24H28N2O3";"COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1";"HRRBJVNMSRJFHQ-UHFFFAOYSA-N"
"CHEMBL158";"AZTREONAM";"AZONAM|AZTREON|AZTREONAM|Azactam|CAYSTON|NEBACTAM|NSC-646279|NSC-758913|PRIMBACTAM|SO 26776|SQ 26776|SQ-26776";"Small molecule";"4.0";"435.44";"245";"2790";"-1.17";"201.58";"10";"4";"0";"7";"N";"0.17";"-1.52";"3.91";"-3.08";"-6.12";"1";"MOL";"0";"28";"13";"5";"1";"435.0519";"0.09";"ACID";"C13H17N5O8S2";"C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O";"WZPBZJONDBGPKJ-VEHQQRBSSA-N"
"CHEMBL3545309";"LEFAMULIN ACETATE";"BC-3781.Ac|LEFAMULIN ACETATE|XENLETA";"Small molecule";"4.0";"567.79";"";"";"3.87";"109.85";"7";"3";"1";"5";"N";"0.38";"None";"10.08";"2.90";"0.38";"0";"MOL";"0";"35";"6";"4";"1";"507.3018";"1.83";"BASE";"C30H49NO7S";"C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@@H](N)C[C@H]2O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.CC(=O)O";"WSMXIQXWHPSVDE-ZPJPNJFZSA-N"
"CHEMBL1651998";"TERPIN";"CIS-1,8-P-MENTHANEDIOL|CIS-P-MENTHAN-1,8-DIOL|NSC-403856|TERPIN";"Small molecule";"4.0";"172.27";"61";"66";"1.70";"40.46";"2";"2";"0";"1";"Y";"0.63";"None";"None";"1.19";"1.19";"0";"MOL";"0";"12";"2";"2";"0";"172.1463";"2.07";"NEUTRAL";"C10H20O2";"CC1(O)CCC(C(C)(C)O)CC1";"RBNWAMSGVWEHFP-UHFFFAOYSA-N"
"CHEMBL1241855";"RIGOSERTIB";"ON 01910|RIGOSERTIB";"Small molecule";"3.0";"451.50";"305";"373";"2.80";"120.39";"8";"2";"0";"11";"N";"0.53";"2.27";"5.24";"-0.25";"-2.04";"2";"MOL";"0";"31";"9";"2";"0";"451.1301";"-0.24";"ACID";"C21H25NO8S";"COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NCC(=O)O)c2)c(OC)c1";"OWBFCJROIKNMGD-BQYQJAHWSA-N"
"CHEMBL2308885";"CLOBETASONE BUTYRATE";"CCI 5537|CCI-5537|CLOBAVATE|CLOBET|CLOBETASONE|CLOBETASONE 17-BUTYRATE|CLOBETASONE BUTYRATE|CLOBURATE|CLOBURATE-N|EUMOVATE|EUMOVATE N|GR 2/1214|KINDAVATE|TRIMOVATE";"Small molecule";"4.0";"478.99";"4";"5";"4.70";"77.51";"5";"0";"0";"5";"N";"0.42";"None";"None";"5.19";"5.19";"0";"MOL";"0";"33";"5";"0";"0";"478.1922";"1.77";"NEUTRAL";"C26H32ClFO5";"CCCC(=O)O[C@]1(C(=O)CCl)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)C(=O)C[C@@]21C";"FBRAWBYQGRLCEK-RJFLZJKCSA-N"
"CHEMBL503481";"PHOSPHATIDYLCHOLINE";"PHOSPHATIDYLCHOLINE|PHOSPHOLIPIDS EGG";"Small molecule";"3.0";"798.19";"7";"69";"10.52";"111.19";"10";"0";"2";"40";"N";"0.03";"1.86";"None";"7.71";"9.74";"0";"MOL";"0";"52";"9";"0";"2";"797.5063";"0.18";"ACID";"C40H80NO8PS2";"CCCCCCCCCCCCCCSCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CSCCCCCCCCCCCCCC";"ZZWQHNRGJQENEP-KXQOOQHDSA-N"
"CHEMBL3989432";"TEPRENONE";"E-0671|GERANYLGERANYLACETONE|SELBEX|TEPRENONE";"Small molecule";"3.0";"661.11";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"660.5845";"None";"None";"C46H76O2";"CC(=O)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.CC(=O)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C";"DJAHKBBSJCDSOZ-AJLBTXRUSA-N"
"CHEMBL3545303";"TOTROMBOPAG";"GSK-2285921|GSK2285921|LGD-4665|SB-559448|TOTROMBOPAG";"Small molecule";"2.0";"466.51";"";"";"4.05";"131.75";"8";"3";"0";"5";"N";"0.30";"4.25";"0.01";"5.65";"2.47";"4";"MOL";"0";"35";"10";"3";"0";"466.1866";"-1.53";"ACID";"C25H22N8O2";"CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2cccc(-c3nnn[nH]3)c2)c1O";"IIBBJCNVTRCTDV-QYQHSDTDSA-N"
"CHEMBL4297182";"PEGCANTRATINIB";"CT-327|CT327|PEGCANTRATINIB|SNA-120";"Small molecule";"2.0";"536.54";"";"";"4.12";"104.03";"8";"1";"1";"3";"N";"0.37";"13.51";"None";"3.83";"3.83";"5";"MOL";"0";"40";"10";"1";"1";"536.1696";"0.53";"NEUTRAL";"C30H24N4O6";"COCCN1C(=O)O[C@@]2(C[C@H]3O[C@]2(C)n2c4ccccc4c4c5c(c6c7ccccc7n3c6c42)C(=O)NC5)C1=O";"SHWPFRVVBIKGAT-LYWBODIJSA-N"
"CHEMBL1235646";"CEPHALOSPORIN";"CEPHALOSPORIN";"Small molecule";"3.0";"387.41";"1";"3";"-0.32";"179.38";"7";"5";"0";"10";"N";"0.31";"2.10";"9.53";"-2.04";"-8.50";"0";"MOL";"0";"26";"10";"6";"1";"387.1100";"0.51";"ZWITTERION";"C15H21N3O7S";"C=C1CS[C@H]([C@H](NC(=O)CCCC[C@@H](N)C(=O)O)C(=O)O)N=C1C(=O)O";"JGKXEMYIHDYWCZ-JFUSQASVSA-N"
"CHEMBL3833389";"DEXTROMORAMIDE";"ACSCN-9613|ALCOID|DEXTROMORAMIDE|IDS-ND-003|JETRIUM|LINFADOL|MCP-875|MORAMIDE|NARCOLO|PALFADONNA|R-875|RACEMORAMIDE, (S)-|SKF-5137|TROXILAN|YETRIUM";"Small molecule";"4.0";"392.54";"";"";"3.71";"32.78";"3";"0";"0";"6";"N";"0.75";"None";"7.67";"3.80";"3.35";"2";"MOL";"0";"29";"4";"0";"0";"392.2464";"-0.90";"NEUTRAL";"C25H32N2O2";"C[C@@H](CC(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1)N1CCOCC1";"XHKXWINHANRSNT-NRFANRHFSA-N"
"CHEMBL4650221";"OMEGA-3-PENTAENOIC ACIDS";"MAT-9001|MAT9001|OMEGA-3-PENTAENOIC ACIDS";"Small molecule";"3.0";"949.45";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"948.7207";"None";"None";"C63H96O6";"CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O.CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)O.CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)O";"MSHVEAAKYBMOTM-VVUKEZRKSA-N"
"CHEMBL4297065";"SPINOSAD";"BLACKHAWK|COMFORTIS|DE-105|EXTINOSAD|LY-232105|NATROBA|NATROVA|NATURALYTE|PP-105|SPINOSAD|SPINOSAD (EMA EPAR: VETERINARY)|SPINOSYNS SPINOSAD|SPINTOR|XDE-105";"Small molecule";"4.0";"1477.96";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1476.9373";"None";"None";"C83H132N2O20";"CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C(C)[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1.CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@H]4C=C[C@H]3C2CC(=O)O1";"JFLRKDZMHNBDQS-UCQUSYKYSA-N"
"CHEMBL4297256";"ABT-384";"ABT-384";"Small molecule";"2.0";"493.57";"";"";"2.80";"91.56";"5";"2";"0";"5";"N";"0.66";"None";"6.46";"2.94";"2.89";"1";"MOL";"0";"35";"7";"3";"0";"493.2665";"-1.27";"NEUTRAL";"C25H34F3N5O2";"CC(C)(C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1";"CLHMYBJIOZXCEX-QIGVQZHLSA-N"
"CHEMBL2303614";"CHONDROITIN SULFATE";"CHONDROITIN SULFATE|Chondroitin Sulfate";"Small molecule";"3.0";"531.53";"1";"3";"-4.44";"249.61";"12";"8";"3";"11";"N";"0.12";"-1.01";"None";"-6.75";"-11.48";"0";"MOL";"0";"35";"15";"8";"3";"531.1622";"1.12";"ACID";"C19H33NO14S";"CC(=O)N[C@@H]1[C@@H](COC[C@@H]2O[C@H](C(=O)O)[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](CS(=O)(=O)O)[C@@H](CO)O[C@H]1CO";"OAEOAAHCJGWJIC-CEVJMMQXSA-N"
"CHEMBL3833405";"INOSINE PRANOBEX";"";"Small molecule";"4.0";"577.72";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"577.3799";"None";"None";"C25H51N7O8";"CC(O)CN(C)C.CC(O)CN(C)C.CC(O)CN(C)C.O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O";"JBVWKTQYMFTKMW-MSQVLRTGSA-N"
"CHEMBL2000813";"RIMITEROL HYDROBROMIDE";"NSC-289336|PULMADIL|PULMADIL-AUTO|R 798|R-798|RIMITEROL HBR|RIMITEROL HYDROBROMIDE|WG-253";"Small molecule";"4.0";"304.18";"56";"56";"1.27";"72.72";"4";"4";"0";"2";"N";"0.57";"9.74";"8.93";"0.44";"-0.78";"1";"MOL";"0";"16";"4";"4";"0";"223.1208";"1.34";"BASE";"C12H18BrNO3";"Br.Oc1ccc(C(O)C2CCCCN2)cc1O";"QPYZEEKXUYXZBK-UHFFFAOYSA-N"
"CHEMBL2106318";"IOTHALAMATE SODIUM I 125";"Glofil-125|IODINE (125I) SODIUM IOTALAMATE|IOTHALAMATE SODIUM I 125|IOTHALAMATE SODIUM I-125|IOTHALAMATE SODIUM I125|IOTHALAMATE SODIUM, I-125|SODIUM IOTALAMATE (125 I)|SODIUM IOTALAMATE (125I)|SODIUM IOTHALAMATE|SODIUM IOTHALAMATE (125I)";"Small molecule";"4.0";"631.90";"";"";"2.52";"95.50";"3";"3";"1";"3";"N";"0.46";"2.13";"None";"2.73";"-0.79";"1";"MOL";"0";"20";"6";"3";"1";"613.7697";"-0.39";"ACID";"C11H8I3N2NaO4";"CNC(=O)c1c(I)c(NC(C)=O)c([125I])c(C(=O)[O-])c1[125I].[Na+]";"WCIMWHNSWLLELS-ZMWPDAOESA-M"
"CHEMBL2105617";"AJMALINE";"(17R,21R)-AJMALAN-17,21-DIOL|AJMALAN-17,21-DIOL|AJMALINE|Ajmaline|NSC-15627|RAUWOLFINE";"Small molecule";"3.0";"326.44";"122";"1778";"1.55";"46.94";"4";"2";"0";"1";"N";"0.82";"13.28";"7.20";"1.85";"1.64";"1";"MOL";"0";"24";"4";"2";"0";"326.1994";"2.37";"NEUTRAL";"C20H26N2O2";"CCC1C2CC3C4N(C)c5ccccc5C45CC(C2[C@H]5O)N3C1O";"CJDRUOGAGYHKKD-FUIWMBJSSA-N"
"CHEMBL4297109";"OXITROPIUM BROMIDE";"BA-253|BA253|OXITROPIUM BROMIDE|Oxivent|TERSIGAN";"Small molecule";"4.0";"412.32";"";"";"1.45";"59.06";"4";"1";"0";"5";"N";"0.50";"None";"None";"-2.91";"-2.91";"1";"MOL";"0";"24";"5";"1";"0";"332.1856";"1.04";"NEUTRAL";"C19H26BrNO4";"CC[N+]1(C)[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.[Br-]";"LCELQERNWLBPSY-YAYGZGPXSA-M"
"CHEMBL2104840";"PENTALYTE";"PENTALYTE|Tis-U-Sol";"Small molecule";"2.0";"531.40";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"529.7015";"None";"None";"H3Cl2K2MgNa3O12P2S";"O=P([O-])(O)O.O=P([O-])([O-])O.O=S(=O)([O-])[O-].[Cl-].[Cl-].[K+].[K+].[Mg+2].[Na+].[Na+].[Na+]";"DWAYUNSAAKQFJZ-UHFFFAOYSA-G"
"CHEMBL396290";"NCX 1000";"NCX 1000";"Small molecule";"2.0";"685.86";"";"";"6.55";"154.66";"10";"2";"2";"14";"N";"0.06";"None";"None";"6.49";"6.49";"1";"MOL";"0";"49";"11";"2";"3";"685.3826";"1.36";"NEUTRAL";"C38H55NO10";"COc1ccc(/C=C/C(=O)OCCCCO[N+](=O)[O-])cc1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C";"RISQVQFWBQSZQE-OBOLPPCUSA-N"
"CHEMBL3545337";"C-1311";"C 1311|C-1311|NSC-645809|Symadex|XLS-002";"Small molecule";"2.0";"441.36";"";"";"2.90";"69.87";"6";"2";"0";"6";"N";"0.52";"9.64";"8.62";"2.92";"1.89";"4";"MOL";"0";"26";"6";"2";"0";"350.1743";"-0.65";"BASE";"C20H26Cl2N4O3";"CCN(CC)CCNc1ccc2ncn3c4ccc(O)cc4c(=O)c1c23.Cl.Cl.O";"XJYNBZQTAZDMHZ-UHFFFAOYSA-N"
"CHEMBL4297066";"ELIGLUSTAT TARTRATE";"CERDELGA|ELIGLUSTAT HEMITARTRATE|ELIGLUSTAT TARTRATE|GENZ 112638|GENZ-112638";"Small molecule";"4.0";"959.19";"";"";"3.43";"71.03";"5";"2";"0";"11";"N";"0.55";"13.51";"8.17";"3.21";"2.37";"1";"MOL";"0";"29";"6";"2";"0";"404.2675";"-0.22";"NEUTRAL";"C50H78N4O14";"CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2.CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2.O=C(O)C(O)C(O)C(=O)O";"KUBARPMUNHKBIQ-ZBPSDVLKSA-N"
"CHEMBL2221306";"BFPET";"BFPET";"Small molecule";"2.0";"357.39";"1";"1";"4.45";"0.00";"0";"0";"0";"4";"N";"0.47";"None";"None";"6.22";"6.22";"4";"MOL";"0";"26";"0";"0";"0";"357.1203";"-0.35";"None";"C24H19FP+";"Fc1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1";"QWPLCHDPESWJRN-UHFFFAOYSA-N"
"CHEMBL3707290";"SOMAPACITAN";"NN-8640|NN8640|NNC-0195-0092|NNC0195-0092|SOMAPACITAN|SOMAPACITAN BECO|SOMAPACITAN-BECO|Sogroya";"Small molecule";"4.0";"1308.59";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1307.6465";"None";"None";"C55H97N13O19S2";"C=C(CCCCCCCCCCCCCCCc1nnn[nH]1)NS(=O)(=O)CCCC(=O)NCCOCCOCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=O)CSC[C@H](N)C(=O)O)C(N)=O)C(=O)O)C(=O)O";"NAKSIOUBFDBTSW-ITMZJIMRSA-N"
"CHEMBL1743260";"KARENITECIN";"KARENITECIN";"Small molecule";"3.0";"448.60";"1";"1";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"448.1818";"None";"None";"C25H28N2O4Si";"CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CC[Si](C)(C)C)cccc3nc2-1";"SYXGVIWFCCQOEK-VWLOTQADSA-N"
"CHEMBL4167360";"IDH305";"IDH305";"Small molecule";"2.0";"490.46";"2";"3";"5.12";"93.13";"7";"1";"1";"6";"N";"0.48";"13.43";"3.42";"4.39";"4.39";"3";"MOL";"0";"35";"8";"1";"1";"490.1740";"-0.79";"NEUTRAL";"C23H22F4N6O2";"Cc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3[C@@H](C)F)n2)ncc1-c1ccnc(C(F)(F)F)c1";"DCGDPJCUIKLTDU-QWQRMKEZSA-N"
"CHEMBL1275839";"SPK-843";"SPA-843|SPA-S-843|SPK-843";"Small molecule";"3.0";"1548.78";"5";"18";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1281.7247";"None";"None";"C75H117N7O27";"CNc1ccc(C(=O)CC(O)CC[C@H](C)C2OC(=O)C[C@H](O)CC(=O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(=O)NCCN(C)C)[C@H](C[C@@H](O[C@@H]4O[C@H](C)[C@@H](O)[C@H](NC(=O)CN(C)C)[C@@H]4O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C2C)O3)cc1.N[C@@H](CC(=O)O)C(=O)O.N[C@@H](CC(=O)O)C(=O)O";"HJBVLNMWGIWYNV-VVAQEFDUSA-N"
"CHEMBL2219605";"FERRIC CHLORIDE";"FERRIC CHLORIDE";"Small molecule";"4.0";"162.20";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"1";"None";"None";"None";"None";"160.8415";"None";"None";"Cl3Fe";"";""
"CHEMBL2111286";"RANITIDINE BISMUTH CITRATE";"GR 122311X|GR-122311X|PYLORID|RANITIDINE BISMUTH CITRATE|RANITIDINE BISMUTREX|Tritec";"Small molecule";"4.0";"712.49";"";"";"1.46";"83.58";"7";"2";"0";"10";"N";"0.38";"None";"7.80";"0.99";"0.45";"1";"MOL";"0";"21";"7";"2";"0";"314.1413";"-1.29";"NEUTRAL";"C19H27BiN4O10S";"CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Bi+3]";"XAUTYMZTJWXZHZ-UHFFFAOYSA-K"
"CHEMBL1200830";"FERROUS SULFATE";"COPPERAS|FEOSPAN|FER-IN-SOL|FERR SULF, DRIED|FERROGRAD|FERROSI SULFAS|FERROUS II SULFATE HEPTAHYDRATE|FERROUS SULFATE|FERROUS SULFATE (1:1)|FERROUS SULFATE ANHYDROUS|FERROUS SULFATE HEPTAHYDRATE|FERROUS SULFATE HYDRATE|FERROUS SULFATE, ANHYDROUS|FERROUS SULFATE, EXSICCATED|FERROUS SULFATE,DRIED|FERROUS SULPHATE|FERROUS SULPHATE (1:1)|FERROUS SULPHATE ANHYDROUS|FERROUS SULPHATE HEPTAHYDRATE|FERROUS SULPHATE, ANHYDROUS|FERRUM SULPHURICUM|FESOFOR|Feosol|Fer-In-Sol|Fero-Gradumet|GREEN VITRIOL|HAEMOFORT|IRON (AS FERROUS SULFATE)|IRON (AS SULPHATE)|IRON SULFATE (FESO4)|IRON SULPHATE (FESO4)|IRON VITRIOL|IRONATE|Mol-Iron|Monsels Solution|NSC-146177|NSC-57631|Natabec|PRESFERSUL|SULFERROUS|Slow-Fe";"Small molecule";"4.0";"151.91";"8";"10";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"1";"None";"None";"None";"None";"151.8867";"None";"None";"FeO4S";"";""
"CHEMBL2365940";"DAROTROPIUM";"DAROTROPIUM CATION|DAROTROPIUM ION";"Small molecule";"2.0";"345.51";"";"";"4.90";"23.79";"1";"0";"0";"4";"N";"0.72";"None";"None";"0.68";"0.68";"2";"MOL";"0";"26";"2";"0";"0";"345.2325";"0.00";"None";"C24H29N2+";"C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2";"BKLAJZNVMHLXAP-AGYIDARRSA-N"
"CHEMBL3989780";"SUCRALFATE";"ALUMINUM SUCROSE OCTASULFATE|ANTEPSIN|CITOGEL|Carafate|HEXAGASTRON|SUCCOSA|SUCRALFATE|SUCRALFATE HYDRATE|SUCRALFIN|SUCRATE|SUGAST|SULCRATE|ULCAR|ULCERMIN|ULCOGANT|ULSANIC|URBAL|Ulcerlmin|VENTER";"Unknown";"4.0";"2469.04";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"2071.5067";"None";"None";"C11H96Al16O97S8";"O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O=S(=O)(OC[C@H]1O[C@@H](O[C@]2(COS(=O)(=O)O[Al](O)O)O[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]2OS(=O)(=O)O[Al](O)O)[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]1OS(=O)(=O)O[Al](O)O)O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O";"WXOMTJVVIMOXJL-BOBFKVMVSA-A"
"CHEMBL3707285";"FERRIC HYDROXIDE";"FERRIC HYDROXIDE";"Small molecule";"2.0";"106.87";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"1";"None";"None";"None";"None";"106.9432";"None";"None";"H3FeO3";"";""
"CHEMBL3989563";"NICOTINE BITARTRATE";"NICOTINE (AS BITARTRATE)|NICOTINE ACID TARTRATE DIHYDRATE|NICOTINE BITARTRATE|NICOTINE BITARTRATE ANHYDROUS|NICOTINE BITARTRATE DIHYDRATE|NICOTINE HYDROGEN-L-TARTRATE|NSC-97238";"Small molecule";"4.0";"498.44";"";"";"1.85";"16.13";"2";"0";"0";"1";"Y";"0.63";"None";"8.58";"1.16";"-0.04";"1";"MOL";"0";"12";"2";"0";"0";"162.1157";"-0.41";"BASE";"C18H30N2O14";"CN1CCC[C@H]1c1cccnc1.O.O.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O";"LDMPZNTVIGIREC-CZEDPBFNSA-N"
"CHEMBL3040581";"SODIUM GLYCEROPHOSPHATE";"";"Small molecule";"4.0";"216.04";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"215.9776";"None";"None";"C3H7Na2O6P";"O=P(O)(O)OCC([O-])C[O-].[Na+].[Na+]";"ZFWBICOQSSBMLW-UHFFFAOYSA-N"
"CHEMBL3085504";"BLEOMYCIN SULFATE";"BLEOMYCIN SULFATE|BLEOMYCIN SULPHATE|BLEOMYCINI SULFAS|BLEOMYCINS SULFATE|BLEXANE|Blenoxane";"Small molecule";"4.0";"1513.66";"5";"7";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1414.5184";"None";"None";"C55H86N17O25S4+";"Cc1c(N)nc([C@H](CC(N)=O)NC[C@H](N)C(N)=O)nc1C(=O)N[C@H](C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)N[C@H](C(=O)NCCc1nc(-c2nc(C(=O)NCCC[S+](C)C)cs2)cs1)[C@@H](C)O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1.O=S(=O)(O)O";"WUIABRMSWOKTOF-OYALTWQYSA-O"
"CHEMBL447686";"GOSSYPOL ACETIC ACID";"GOSSYPOL ACETATE|GOSSYPOL ACETIC ACID|NSC-19048";"Small molecule";"2.0";"770.78";"6";"9";"7.70";"191.94";"14";"0";"3";"11";"N";"0.08";"None";"None";"6.18";"6.18";"4";"MOL";"0";"56";"14";"0";"3";"770.2575";"0.34";"NEUTRAL";"C42H42O14";"CC(=O)Oc1c(OC(C)=O)c(C=O)c2c(OC(C)=O)c(-c3c(C)cc4c(C(C)C)c(OC(C)=O)c(OC(C)=O)c(C=O)c4c3OC(C)=O)c(C)cc2c1C(C)C";"LJKDPUCDUDLUOM-UHFFFAOYSA-N"
"CHEMBL3989794";"DAGLUTRIL";"DAGLUTRIL|SLV-306|SLV306";"Small molecule";"2.0";"534.65";"";"";"4.30";"113.01";"5";"2";"1";"11";"N";"0.42";"3.83";"None";"5.01";"1.76";"2";"MOL";"0";"39";"8";"2";"1";"534.2730";"-0.10";"ACID";"C31H38N2O6";"CCOC(=O)[C@H](CCCc1ccccc1)C1(C(=O)N[C@H]2CCc3ccccc3N(CC(=O)O)C2=O)CCCC1";"FVWPYVZWVOLAOP-DQEYMECFSA-N"
"CHEMBL1237054";"PLICAMYCIN";"A-2371|ANTIBIOTIC LA-7017|AUREOLIC ACID|LA-7017|MITHRAMYCIN|MITHRAMYCIN A|Mithracin|NSC-24559|PA-144|PLICAMYCIN";"Small molecule";"4.0";"1085.16";"34";"108";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1084.4727";"None";"None";"C52H76O24";"CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@@H]2C[C@@H](O)[C@@H](O[C@@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@H](O)[C@@H](C)O1";"XDKMHMINQXATOR-RCFLUEAHSA-N"
"CHEMBL3301650";"DALBAVANCIN HYDROCHLORIDE";"DALBAVANCIN HYDROCHLORIDE|DALBAVANCIN HYDROCHLORIDE (1:1.6)|DALBAVANCIN HYDROCHLORIDE (5:8)|DALVANCE|XYDALBA";"Unknown";"4.0";"1853.18";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1814.6086";"None";"None";"C88H101Cl3N10O28";"CN[C@H]1C(=O)N[C@@H]2Cc3ccc(cc3)Oc3cc4cc(c3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3NC(=O)CCCCCCCCC(C)C)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc(O)cc1[C@@H](C(=O)NCCCN(C)C)NC3=O.Cl";"PEXPCJWLNBNBNT-AXKGEONOSA-N"
"CHEMBL423337";"E133";"BRILLIANT BLUE FCF|CI-(1975)NO.42900|E-133|E133|FOOD BLUE 2|INS NO.133|INS-133|JAPAN BLUE 1";"Small molecule";"3.0";"912.48";"5";"21";"9.31";"139.08";"8";"2";"2";"15";"N";"0.08";"-2.26";"3.73";"5.64";"5.86";"5";"MOL";"0";"59";"10";"2";"2";"831.3012";"-0.69";"ACID";"C47H48ClN3Na2O7S2";"CCOc1ccc(Nc2ccc(/C(=C3/C=C/C(=[N+](/CC)Cc4cccc(S(=O)(=O)[O-])c4)C=C3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)[O-])c4)cc3C)cc2)cc1.[Cl-].[Na+].[Na+]";"KAUVZDZPYWCIIV-UHFFFAOYSA-L"
"CHEMBL4594270";"VENGLUSTAT MALATE";"GZ/SAR402671A|Genz-682452-AU|IBIGLUSTAT L-MALATE|SAR-402671A|SAR402671A|VENGLUSTAT L-MALATE|VENGLUSTAT MALATE";"Small molecule";"2.0";"523.58";"";"";"4.00";"54.46";"5";"1";"0";"4";"N";"0.86";"13.38";"9.01";"3.82";"2.21";"2";"MOL";"0";"27";"5";"1";"0";"389.1573";"-0.93";"BASE";"C24H30FN3O7S";"CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1.O=C(O)CC(O)C(=O)O";"SQXUKOJKIWCALK-PKLMIRHRSA-N"
"CHEMBL4584965";"AMMONIUM TRICHLOROTELLURATE";"AMMONIUM TRICHLOROTELLURATE|AS-101|AS101|OSSIRENE";"Small molecule";"2.0";"312.05";"1";"1";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"295.8417";"None";"None";"C2H8Cl3NO2Te";"Cl[TeH]1(Cl)(Cl)OCCO1.N";"DXZFFLRJVDZCMT-UHFFFAOYSA-N"
"CHEMBL3545289";"AZD2207";"AZD2207";"Small molecule";"2.0";"499.35";"";"";"3.67";"89.35";"4";"4";"0";"8";"N";"0.28";"12.44";"None";"-1.58";"0.39";"3";"MOL";"0";"33";"7";"4";"0";"498.1026";"-0.86";"NEUTRAL";"C22H22Cl2F2N4O3+2";"C[C@@H](NC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2cccc[n+]2O)[n+]1O)c1cccc(Cl)c1";"GNYWBETUYIZBHL-CQSZACIVSA-P"
"CHEMBL2105618";"ALLYLESTRENOL";"ALLYLESTRENOL|ALLYLOESTRENOL|GESTANIN|NSC-37723|PERSELIN";"Small molecule";"4.0";"300.49";"1";"1";"5.26";"20.23";"1";"1";"1";"2";"N";"0.69";"None";"None";"4.83";"4.83";"0";"MOL";"0";"22";"1";"1";"1";"300.2453";"2.14";"NEUTRAL";"C21H32O";"C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCCC4[C@H]3CC[C@@]21C";"ATXHVCQZZJYMCF-XZCODKSBSA-N"
"CHEMBL3990987";"POTASH, SULFURATED";"";"Small molecule";"4.0";"224.41";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"1";"None";"None";"None";"None";"223.8440";"None";"None";"H2K2O3S3";"O=S(O)(O)=S.[K]S[K]";"SVBPGTPJQNVAMV-UHFFFAOYSA-N"
"CHEMBL3833305";"POTASSIUM PERMANGANATE";"EN-POTAB|KALI PERMANGANICUM|NSC-146182|PERMITABS|POTASSIUM PERMANGANATE|POTASSIUM PERMANGANATE (KMNO4)";"Small molecule";"4.0";"158.03";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"1";"None";"None";"None";"None";"157.8814";"None";"None";"KMnO4";"";""
"CHEMBL4804171";"AFP-464 FREE SALT";"";"Small molecule";"2.0";"476.50";"";"";"3.94";"137.37";"6";"4";"0";"9";"N";"0.27";"11.39";"10.18";"3.16";"-0.16";"3";"MOL";"0";"34";"7";"7";"1";"476.2035";"-0.03";"BASE";"C24H27F3N4O3";"Cc1c(F)c(N)c2c(=O)cc(-c3ccc(NC(=O)[C@@H](N)CCCCCCN)c(F)c3)oc2c1F";"PRXJGLUMVDSFAU-HNNXBMFYSA-N"
"CHEMBL2218885";"VERTEPORFIN";"BPD-MA|CL 318,952|CL-318952|VERTEPORFIN|Visudyne";"Small molecule";"4.0";"1437.61";"2";"15";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"1436.6005";"None";"None";"C82H84N8O16";"C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)c(CCC(=O)OC)c4C)C1(C)C3=CC=C(C(=O)OC)C1C(=O)OC.C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)OC)c(CCC(=O)O)c4C)C1(C)C3=CC=C(C(=O)OC)C1C(=O)OC";"NJLRKAMQPVVOIU-IXZGEAKMSA-N"
"CHEMBL3833385";"RUZASVIR";"MK-8408|RUZASVIR";"Small molecule";"2.0";"929.12";"";"";"8.45";"201.69";"12";"4";"3";"12";"N";"0.09";"12.42";"5.39";"6.77";"6.76";"6";"MOL";"0";"67";"17";"4";"3";"928.4054";"-0.48";"NEUTRAL";"C49H56N10O7S";"COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc3c(c2)O[C@@H](c2cnc(C4CC4)s2)n2c-3cc3cc(-c4c[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)n4)ccc32)c[nH]1)C(C)C";"LTSZWQVAHDFPNW-PRMCSTHUSA-N"
"CHEMBL3301678";"MONOCTANOIN";"CAPMUL 8210|MONOCTANOIN|MONOOCTANOIN|Moctanin";"Small molecule";"4.0";"901.23";"1";"1";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"MOL";"0";"None";"None";"None";"None";"808.5912";"None";"None";"C46H92O16";"CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC.CCCCCCCC(=O)OCC(O)CO.CCCCCCCCCC(=O)OCC(O)CO.OCC(O)CO";"YTORMSBGFMQNEO-UHFFFAOYSA-N"
"CHEMBL3544944";"BMS-863233";"";"Small molecule";"2.0";"289.72";"265";"268";"2.75";"70.92";"4";"2";"0";"1";"N";"0.72";"7.49";"9.47";"0.63";"0.40";"3";"MOL";"0";"20";"5";"2";"0";"289.0618";"-0.40";"BASE";"C14H12ClN3O2";"O=c1[nH]c(C2CCCN2)nc2c1oc1ccc(Cl)cc12";"JJWLXRKVUJDJKG-UHFFFAOYSA-N"
"CHEMBL383675";"TEMOPORFIN";"EF-9|EF9|FOSCAN|MTHPC|TEMOPORFIN";"Small molecule";"4.0";"680.76";"9";"32";"9.76";"138.28";"6";"6";"3";"4";"N";"0.11";"9.12";"5.53";"9.21";"9.20";"7";"MOL";"0";"52";"8";"6";"3";"680.2424";"0.15";"NEUTRAL";"C44H32N4O4";"Oc1cccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc2CC4)C=C3)c1";"KSXLETNRCMCRAQ-LWQDQPMZSA-N"
"CHEMBL1200553";"CUPRIC CHLORIDE";"COPPER (AS CUPRIC CHLORIDE)|COPPER CHLORIDE|COPPER CHLORIDE (CUCL2)|COPPER CHLORIDE (CUCL2) DIHYDRATE|CUPRIC CHLORIDE|CUPRIC CHLORIDE ANHYDROUS|CUPRIC CHLORIDE DIHYDRATE|CUPRUM MURIATICUM|KIRTICOPPER|NSC-165706";"Small molecule";"4.0";"134.45";"61";"67";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"1";"None";"None";"None";"None";"132.8673";"None";"None";"Cl2Cu";"";""
"CHEMBL55643";"COPPER";"BRONZE POWDER|C.I. 77400|C.I. PIGMENT METAL|CI 77400|COPPER|COPPER POWDER|COPPER, ELEMENTAL|COPPER, METALLIC|CU-7|CUPRUM METALLICUM|PARAGARD T 380A|TATUM-T";"Small molecule";"4.0";"63.55";"3";"13";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"1";"None";"None";"None";"None";"62.9285";"None";"None";"Cu+2";"";""
"CHEMBL1200557";"MANGANESE SULFATE";"MANGANESE SULFATE";"Small molecule";"4.0";"151.00";"";"";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"None";"NONE";"1";"None";"None";"None";"None";"150.8898";"None";"None";"MnO4S";"";""
"CHEMBL2107756";"LEMUTEPORFIN";"LEMUTEPORFIN|QLT-0074|QLT0074";"Small molecule";"2.0";"790.91";"";"";"6.84";"182.79";"11";"3";"3";"13";"N";"0.14";"11.74";"4.98";"7.42";"7.42";"2";"MOL";"0";"58";"13";"3";"3";"790.3578";"0.63";"NEUTRAL";"C45H50N4O9";"C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OCCC)C(CCC(=O)OCCO)=C4C)C1(C)C3=CC=C(C(=O)OC)C1C(=O)OC";"LHXFPSQJODNWEW-DVNHMXKTSA-N"