# cl_id

name: 3,4-dihydro-3-(4-methoxyphenyl)-2H-1-benzopyran-6,7-diol
cas: 76397-87-0
dtxsid: DTXSID70997771
formula: C16H16O4
inchikey: HEMAEFVLALEJDS-UHFFFAOYSA-N
norman_susdat_id: NS00058253
pubchem_cid: 156398
smiles: OC=1C=C2OCC(C3=CC=C(OC)C=C3)CC2=CC1O
inchi:
InChI=1/C16H16O4/c1-19-13-4-2-10(3-5-13)12-6-11-7-14(17)15(18)8-16(11)20-9-12/h2-5,7-8,12,17-18H,6,9H2,1H3


name: 2-Amino-1,3-octadecanediol
cas: 764-22-7
chebiid: CHEBI:16566
chemspiderid: 3014
formula: C18H39N1O2
inchikey: OTKJDMGTUTTYMP-ZWKOTPCHSA-N
norman_susdat_id: NS00014822
pubchem_cid: 91486
smiles: OCC(N)C(O)CCCCCCCCCCCCCCC
inchi:
InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1


name: Promethazine,Â Sulphoxide
cas: 7640-51-9
chemspiderid: 56727
formula: C17H20N2O1S1
inchikey: OWTCLFIFAFHQIX-UHFFFAOYSA-N
norman_susdat_id: NS00004953
pubchem_cid: 63032
smiles: CC(CN1c2ccccc2S(=O)c2ccccc12)N(C)C
inchi:
InChI=1S/C17H20N2OS/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)21(20)17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3


name: 1,5-Bis(o-carboxyphenylthio)anthraquinone
cas: 76404-13-2
chemspiderid: 2342770
dtxsid: DTXSID20227237
formula: C28H16O6S2
inchikey: BCAONPSJOUWZBK-UHFFFAOYSA-N
norman_susdat_id: NS00037781
pubchem_cid: 3086058
smiles: OC(=O)c1c(Sc2c3C(=O)c4cccc(Sc5c(cccc5)C(=O)O)c4C(=O)c3ccc2)cccc1
inchi:
InChI=1S/C28H16O6S2/c29-25-18-10-6-14-22(36-20-12-4-2-8-16(20)28(33)34)24(18)26(30)17-9-5-13-21(23(17)25)35-19-11-3-1-7-15(19)27(31)32/h1-14H,(H,31,32)(H,33,34)


name: 2-[[4-(phenylazo)benzyl]sulphonyl]ethyl S-(acetamidomethyl)-N-(tert-butoxycarbonyl)-L-cysteinate
cas: 76408-54-3
formula: C26H34N4O7S2
inchikey: LVJIZLBZMJXZPU-QHCPKHFHSA-N
norman_susdat_id: NS00058705
pubchem_cid: 12932205
smiles: O=C(OC(C)(C)C)NC(C(=O)OCCS(=O)(=O)CC1=CC=C(N=NC=2C=CC=CC2)C=C1)CSCNC(=O)C
inchi:
InChI=1/C26H34N4O7S2/c1-19(31)27-18-38-16-23(28-25(33)37-26(2,3)4)24(32)36-14-15-39(34,35)17-20-10-12-22(13-11-20)30-29-21-8-6-5-7-9-21/h5-13,23H,14-18H2,1-4H3,(H,27,31)(H,28,33)


name: 2-[[4-(phenylazo)benzyl]sulphonyl]ethyl S-(acetamidomethyl)-L-cysteinate monohydrochloride
cas: 76408-55-4
formula: C21H26N4O5S2
inchikey: QHKJHCKGIRTXPT-BDQAORGHSA-N
norman_susdat_id: NS00058737
pubchem_cid: NA
smiles: Cl.O=C(OCCS(=O)(=O)CC1=CC=C(N=NC=2C=CC=CC2)C=C1)C(NCNC(=O)C)CS
inchi:
InChI=1/C21H26N4O5S2.ClH/c1-16(26)22-15-23-20(13-31)21(27)30-11-12-32(28,29)14-17-7-9-19(10-8-17)25-24-18-5-3-2-4-6-18;/h2-10,20,23,31H,11-15H2,1H3,(H,22,26);1H


cas: 76408-56-5
formula: C29H39N5O9S2
inchikey: FUIQPFOXKWIACS-DQEYMECFSA-N
norman_susdat_id: NS00058706
pubchem_cid: 12932212
smiles: O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)OCCS(=O)(=O)CC1=CC=C(N=NC=2C=CC=CC2)C=C1)CSCNC(=O)C)CO
name:
2-[[4-(phenylazo)benzyl]sulphonyl]ethyl S-(acetamidomethyl)-N-[N-(tert-butoxycarbonyl)-L-seryl]-L-cysteinate

inchi:
InChI=1/C29H39N5O9S2/c1-20(36)30-19-44-17-25(31-26(37)24(16-35)32-28(39)43-29(2,3)4)27(38)42-14-15-45(40,41)18-21-10-12-23(13-11-21)34-33-22-8-6-5-7-9-22/h5-13,24-25,35H,14-19H2,1-4H3,(H,30,36)(H,31,37)(H,32,39)


cas: 76408-60-1
formula: C33H46N6O11S2
inchikey: NLLCZLHRHHXWPP-QFIULHBOSA-N
norman_susdat_id: NS00058738
pubchem_cid: NA
smiles: O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)NC(C(=O)OCCS(=O)(=O)CC1=CC=C(N=NC=2C=CC=CC2)C=C1)CSCNC(=O)C)CO)C(O)C
name:
2-[[[4-(phenylazo)phenyl]methyl]sulphonyl]ethyl S-(acetamidomethyl)-N-[N-[N-(tert-butoxycarbonyl)-L-threonyl]-L-seryl]-L-cysteinate

inchi:
InChI=1/C33H46N6O11S2/c1-21(41)28(37-32(46)50-33(3,4)5)30(44)35-26(17-40)29(43)36-27(18-51-20-34-22(2)42)31(45)49-15-16-52(47,48)19-23-11-13-25(14-12-23)39-38-24-9-7-6-8-10-24/h6-14,21,26-28,40-41H,15-20H2,1-5H3,(H,34,42)(H,35,44)(H,36,43)(H,37,46)


cas: 76408-63-4
formula: C42H55N7O12S2
inchikey: PSMVBEIEHIATJT-UIUQHOHKSA-N
norman_susdat_id: NS00059668
pubchem_cid: NA
name:
2-[[[4-(phenylazo)phenyl]methyl]sulphonyl]ethyl S-(acetamidomethyl)-N-[N-[N-[N-(tert-butoxycarbonyl)-3-phenyl-L-alanyl]-L-threonyl]-L-seryl]-L-cysteinate

inchi:
InChI=1/C42H55N7O12S2/c1-27(51)36(47-37(53)33(22-29-12-8-6-9-13-29)46-41(57)61-42(3,4)5)39(55)44-34(23-50)38(54)45-35(24-62-26-43-28(2)52)40(56)60-20-21-63(58,59)25-30-16-18-32(19-17-30)49-48-31-14-10-7-11-15-31/h6-19,27,33-36,50-51H,20-26H2,1-5H3,(H,43,52)(H,44,55)(H,45,54)(H,46,57)(H,47,53)

smiles:
O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)OCCS(=O)(=O)CC1=CC=C(N=NC=2C=CC=CC2)C=C1)CSCNC(=O)C)CO)C(O)C)CC=3C=CC=CC3


cas: 76408-66-7
formula: C46H62N8O14S2
inchikey: KUOQIHTXLWEQFX-CPILGWCCSA-N
norman_susdat_id: NS00058730
pubchem_cid: NA
name:
2-[[[4-(phenylazo)phenyl]methyl]sulphonyl]ethyl S-(acetamidomethyl)-N-[N-[N-[N-[N-(tert-butoxycarbonyl)-L-threonyl]-3-phenyl-L-alanyl]-L-threonyl]-L-seryl]-L-cysteinate

inchi:
InChI=1/C46H62N8O14S2/c1-28(56)38(51-40(59)35(23-31-13-9-7-10-14-31)48-43(62)39(29(2)57)52-45(64)68-46(4,5)6)42(61)49-36(24-55)41(60)50-37(25-69-27-47-30(3)58)44(63)67-21-22-70(65,66)26-32-17-19-34(20-18-32)54-53-33-15-11-8-12-16-33/h7-20,28-29,35-39,55-57H,21-27H2,1-6H3,(H,47,58)(H,48,62)(H,49,61)(H,50,60)(H,51,59)(H,52,64)

smiles:
O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)OCCS(=O)(=O)CC1=CC=C(N=NC=2C=CC=CC2)C=C1)CSCNC(=O)C)CO)C(O)C)CC=3C=CC=CC3)C(O)C


cas: 76408-69-0
formula: C56H80N10O19S3
inchikey: DRJOFHYTZQGMQV-GLFHHJNFSA-N
norman_susdat_id: NS00058789
pubchem_cid: NA
name:
L-Cysteine, S-[(acetylamino)methyl]-N-[N-[N-[N-[N-[N2-[(1,1-dimethylethoxy)carbonyl]-N6-[[2-(methylsulfonyl)ethoxy]carbonyl]-l-lysyl]-l-threonyl]-l-phenylalanyl]-l-threonyl]-l-seryl]-, 2-[[[4-(phenylazo)phenyl]methyl]sulfonyl]ethyl ester

inchi:
InChI=1/C56H80N10O19S3/c1-35(68)46(63-48(71)42(62-55(78)85-56(4,5)6)20-14-15-25-57-54(77)84-26-28-87(7,79)80)51(74)59-43(30-38-16-10-8-11-17-38)49(72)64-47(36(2)69)52(75)60-44(31-67)50(73)61-45(32-86-34-58-37(3)70)53(76)83-27-29-88(81,82)33-39-21-23-41(24-22-39)66-65-40-18-12-9-13-19-40/h8-13,16-19,21-24,35-36,42-47,67-69H,14-15,20,25-34H2,1-7H3,(H,57,77)(H,58,70)(H,59,74)(H,60,75)(H,61,73)(H,62,78)(H,63,71)(H,64,72)

smiles:
O=C(OCCS(=O)(=O)C)NCCCCC(NC(=O)OC(C)(C)C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)OCCS(=O)(=O)CC1=CC=C(N=NC=2C=CC=CC2)C=C1)CSCNC(=O)C)CO)C(O)C)CC=3C=CC=CC3)C(O)C


cas: 76408-71-4
formula: C51H72N10O17S3
inchikey: ZJYOMSNOKURAEI-CLORJQPTSA-N
norman_susdat_id: NS00058790
pubchem_cid: NA
name:
L-Cysteine, S-[(acetylamino)methyl]-N-[N-[N-[N-[N-[N6-[[2-(methylsulfonyl)ethoxy]carbonyl]-l-lysyl]-l-threonyl]-l-phenylalanyl]-l-threonyl]-l-seryl]-, 2-[[[4-(phenylazo)phenyl]methyl]sulfonyl]ethyl ester, mono(trifluoroacetate) (salt)

inchi:
InChI=1/C51H72N10O17S3.C2HF3O2/c1-32(63)43(58-45(66)39(52)17-11-12-22-53-51(72)78-23-25-80(4,73)74)48(69)55-40(27-35-13-7-5-8-14-35)46(67)59-44(33(2)64)49(70)56-41(28-62)47(68)57-42(29-79-31-54-34(3)65)50(71)77-24-26-81(75,76)30-36-18-20-38(21-19-36)61-60-37-15-9-6-10-16-37;3-2(4,5)1(6)7/h5-10,13-16,18-21,32-33,39-44,62-64H,11-12,17,22-31,52H2,1-4H3,(H,53,72)(H,54,65)(H,55,69)(H,56,70)(H,57,68)(H,58,66)(H,59,67);(H,6,7)

smiles:
O=C(OCCS(=O)(=O)C)NCCCCC(N)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)OCCS(=O)(=O)CC1=CC=C(N=NC=2C=CC=CC2)C=C1)CSCNC(=O)C)CO)C(O)C)CC=3C=CC=CC3)C(O)C.O=C(O)C(F)(F)F


cas: 76408-72-5
formula: C67H90N12O20S3
inchikey: GJIHVQSMNIZKTB-RZRSKYCCSA-N
norman_susdat_id: NS00058791
pubchem_cid: NA
name:
L-Cysteine, S-[(acetylamino)methyl]-N-[N-[N-[N-[N-[N2-[N-[(1,1-dimethylethoxy)carbonyl]-l-tryptophyl]-N6-[[2-(methylsulfonyl)ethoxy]carbonyl]-l-lysyl]-l-threonyl]-l-phenylalanyl]-l-threonyl]-l-seryl]-, 2-[[[4-(phenylazo)phenyl]methyl]sulfonyl]ethyl ester

inchi:
InChI=1/C67H90N12O20S3/c1-41(81)56(76-58(84)51(24-16-17-29-68-65(91)98-30-32-101(7,93)94)71-59(85)53(75-66(92)99-67(4,5)6)35-46-36-69-50-23-15-14-22-49(46)50)62(88)72-52(34-44-18-10-8-11-19-44)60(86)77-57(42(2)82)63(89)73-54(37-80)61(87)74-55(38-100-40-70-43(3)83)64(90)97-31-33-102(95,96)39-45-25-27-48(28-26-45)79-78-47-20-12-9-13-21-47/h8-15,18-23,25-28,36,41-42,51-57,69,80-82H,16-17,24,29-35,37-40H2,1-7H3,(H,68,91)(H,70,83)(H,71,85)(H,72,88)(H,73,89)(H,74,87)(H,75,92)(H,76,84)(H,77,86)

smiles:
O=S(=O)(Cc2ccc(N=Nc1ccccc1)cc2)CCOC(=O)[C@H](CSCNC(C)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)OCCS(C)(=O)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc5cnc4ccccc45)C(C)O)C(C)O


name: Nandrolone furylpropionate
cas: 7642-64-0
chebiid: CHEBI:31894
chemspiderid: 99880
dtxsid: DTXSID6057823
formula: C25H32O4
inchikey: ICNIVTHKZKRHPD-YNFNDHOQSA-N
norman_susdat_id: NS00037785
pubchem_cid: 111318
smiles: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2OC(=O)CCc1ccco1
inchi:
InChI=1S/C25H32O4/c1-25-13-12-20-19-8-5-17(26)15-16(19)4-7-21(20)22(25)9-10-23(25)29-24(27)11-6-18-3-2-14-28-18/h2-3,14-15,19-23H,4-13H2,1H3/t19-,20+,21+,22-,23-,25-/m0/s1


name: Enalapril acid
cas: 76420-72-9
chebiid: CHEBI:4786
chemspiderid: 5292946
dtxsid: DTXSID0048975
formula: C18H24N2O5
inchikey: LZFZMUMEGBBDTC-QEJZJMRPSA-N
norman_susdat_id: NS00015409
pubchem_cid: 5462501
smiles: CC(C(=O)N1CCCC1C(=O)O)NC(CCC2=CC=CC=C2)C(=O)O
inchi:
InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1


name: 10-Deacetyltaxol B
cas: 76429-85-1
chemspiderid: 6440548
formula: C43H51NO13
inchikey: ADDGUHVEJPNWQZ-GJKIWTKTSA-N
norman_susdat_id: NS00093884
pubchem_cid: 4944806
smiles:
C/C=C(C)/C(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C2C)C3(C)C)O)C)OC(=O)C6=CC=CC=C6)O)O


name: 11-a,17-a,21-trihydroxy-16-a-methyl-5-a-pregnane-3,20-dione 21-acetate-11-(toluene-4-sulphonate)
cas: 7645-58-1
dtxsid: DTXSID20997842
formula: C31H42O8S
inchikey: BAOPJFFGWAXPHH-UHFFFAOYSA-N
norman_susdat_id: NS00046031
pubchem_cid: NA
smiles: O=C(OCC(=O)C1(O)C(C)CC2C3CCC4CC(=O)CCC4(C)C3C(OS(=O)(=O)C5=CC=C(C=C5)C)CC21C)C
inchi:
InChI=1/C31H42O8S/c1-18-6-9-23(10-7-18)40(36,37)39-26-16-30(5)25(14-19(2)31(30,35)27(34)17-38-20(3)32)24-11-8-21-15-22(33)12-13-29(21,4)28(24)26/h6-7,9-10,19,21,24-26,28,35H,8,11-17H2,1-5H3


name: 5'-deoxy-5-fluorouridine 2',3'-diacetate
cas: 76462-82-3
dtxsid: DTXSID60997846
formula: C13H15FN2O7
inchikey: ONKMZOUZXRFSQO-RPULLILYSA-N
norman_susdat_id: NS00058750
pubchem_cid: 14918913
smiles: O=C(OC1C(OC(C)C1OC(=O)C)N2C=C(F)C(=O)NC2=O)C
inchi:
InChI=1/C13H15FN2O7/c1-5-9(22-6(2)17)10(23-7(3)18)12(21-5)16-4-8(14)11(19)15-13(16)20/h4-5,9-10,12H,1-3H3,(H,15,19,20)


cas: 764659-79-2
chemspiderid: 28537045
dtxsid: DTXSID10737254
formula: C18H26F1N3O4S1
inchikey: AUTCQXVTOIJYOT-URSAWGJDSA-N
norman_susdat_id: NS00005458
pubchem_cid: 67426481
smiles: CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C1OC(CS1)n1cc(F)c(N)nc1=O
name:
(1R,2S,5R)-5-Methyl-2-(propan-2-yl)cyclohexyl 5-(4-amino-5-fluoro-2-oxopyrimidin-1(2H)-yl)-1,3-oxathiolane-2-carboxylate

inchi:
InChI=1S/C18H26FN3O4S/c1-9(2)11-5-4-10(3)6-13(11)25-16(23)17-26-14(8-27-17)22-7-12(19)15(20)21-18(22)24/h7,9-11,13-14,17H,4-6,8H2,1-3H3,(H2,20,21,24)/t10-,11+,13-,14?,17?/m1/s1


cas: 764667-65-4
chemspiderid: 8063260
dtxsid: DTXSID50432418
formula: C16H12F6N4O2
inchikey: QAEDTLFWHIEVPK-UHFFFAOYSA-N
norman_susdat_id: NS00008157
pubchem_cid: 9887588
smiles: Fc1cc(F)c(CC(=O)CC(=O)N2CCn3c(C2)nnc3C(F)(F)F)cc1F
name:
1-[3-(Trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione

inchi:
InChI=1S/C16H12F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26-13(7-25)23-24-15(26)16(20,21)22/h4,6H,1-3,5,7H2


name: Loracarbef
cas: 76470-66-1
chebiid: CHEBI:214480
chemspiderid: 4447635
dtxsid: DTXSID7023223
formula: C16H16Cl1N3O4
inchikey: JAPHQRWPEGVNBT-UTUOFQBUSA-N
norman_susdat_id: NS00004941
pubchem_cid: 5284585
smiles: N[C@@H](C(=O)N[C@H]1[C@H]2CCC(Cl)=C(N2C1=O)C(O)=O)c1ccccc1
inchi:
InChI=1S/C16H16ClN3O4/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24)/t10-,11-,12+/m1/s1


name: sultamicillin
cas: 76497-13-7
chemspiderid: 48332
formula: C25H30N4O9S2
inchikey: OPYGFNJSCUDTBT-CUUJHUNTSA-N
norman_susdat_id: NS00005775
pubchem_cid: 53512
smiles: CC1(C)SC2C(NC(=O)[C@@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(CC2=O)S(=O)(=O)C1(C)C
inchi:
InChI=1S/C25H30N4O9S2/c1-24(2)17(29-20(32)16(21(29)39-24)27-19(31)15(26)12-8-6-5-7-9-12)22(33)37-11-38-23(34)18-25(3,4)40(35,36)14-10-13(30)28(14)18/h5-9,14-18,21H,10-11,26H2,1-4H3,(H,27,31)/t14?,15-,16?,17-,18-,21?/m0/s1


name: N-[3-(Dimethylamino)propyl]octadecanamide
cas: 7651-02-7
chemspiderid: 55945
dtxsid: DTXSID9064762
formula: C23H48N2O1
inchikey: WWVIUVHFPSALDO-UHFFFAOYSA-N
norman_susdat_id: NS00003937
pubchem_cid: 62109
smiles: CCCCCCCCCCCCCCCCCC(=O)NCCCN(C)C
inchi:
InChI=1S/C23H48N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(26)24-21-19-22-25(2)3/h4-22H2,1-3H3,(H,24,26)


name: 3-[(1-hydroxy-2-naphthyl)carbamoyl]-4-(methyloctadecylbenzenesulphonic acid
cas: 7651-27-6
dtxsid: DTXSID00997880
formula: C36H52N2O5S
inchikey: UGGBEBIJLHFSIP-UHFFFAOYSA-N
norman_susdat_id: NS00046829
pubchem_cid: 82102
smiles: O=C(NC1=CC(=CC=C1N(C)CCCCCCCCCCCCCCCCCC)S(=O)(=O)O)C=2C=CC=3C=CC=CC3C2O
inchi:
InChI=1/C36H52N2O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-38(2)34-26-24-30(44(41,42)43)28-33(34)37-36(40)32-25-23-29-21-18-19-22-31(29)35(32)39/h18-19,21-26,28,39H,3-17,20,27H2,1-2H3,(H,37,40)(H,41,42,43)


name: Pentasodium trihydrogen [ethane-1,2-diylbis[nitrilobis(methylene)]]tetrakisphosphonate
cas: 7651-99-2
formula: C6H20N2O12P4.5Na
inchikey: QPTMDBQLCWRDCK-UHFFFAOYSA-F
norman_susdat_id: NS00081848
inchi:
InChI=1/C6H20N2O12P4.5Na/c9-21(10,11)3-7(4-22(12,13)14)1-2-8(5-23(15,16)17)6-24(18,19)20;;;;;/h1-6H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20);;;;;/q;5*+1/p-8

smiles:
[Na+].[Na+].[Na+].[Na+].[Na+].[O-]P(=O)([O-])CN(CCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-])CP(=O)([O-])[O-]


name: 4-amino-1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one
cas: 76512-82-8
formula: C30H31N3O6
inchikey: XMBLVFBRAADPJF-UHFFFAOYSA-N
norman_susdat_id: NS00096785
smiles: COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OCC4C(CC(O4)N5C=CC(=NC5=O)N)O
inchi:
InChI=1S/C30H31N3O6/c1-36-23-12-8-21(9-13-23)30(20-6-4-3-5-7-20,22-10-14-24(37-2)15-11-22)38-19-26-25(34)18-28(39-26)33-17-16-27(31)32-29(33)35/h3-17,25-26,28,34H,18-19H2,1-2H3,(H2,31,32,35)


name: 1,1'-(1,3-Phenylenedicarbonyl)bis[2-methylaziridine]
cas: 7652-64-4
chemspiderid: 22719
dtxsid: DTXSID4052508
formula: C14H16N2O2
inchikey: PQJYXFVJBSRUPG-UHFFFAOYNA-N
norman_susdat_id: NS00037805
pubchem_cid: NA
smiles: CC1CN1C(=O)c1cc(ccc1)C(=O)N1CC1C
inchi:
InChI=1S/C14H16N2O2/c1-9-7-15(9)13(17)11-4-3-5-12(6-11)14(18)16-8-10(16)2/h3-6,9-10H,7-8H2,1-2H3/t9-,10-,15-,16-/m1/s1


name: [13C12] 2,3,7,8-TCDD
cas: 76523-40-5
chemspiderid: 137967
dtxsid: DTXSID60227332
formula: C12H4Cl4O2
inchikey: HGUFODBRKLSHSI-WCGVKTIYSA-N
norman_susdat_id: NS00066915
pubchem_cid: 156712
smiles: [13cH]1[13c]2[13c]([13cH][13c]([13c]1Cl)Cl)O[13c]3[13cH][13c]([13c]([13cH][13c]3O2)Cl)Cl
inchi:
InChI=1S/C12H4Cl4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1


name: Tributyl(palmitoyloxy)stannane
cas: 7653-28-3
dtxsid: DTXSID60227337
formula: C28H58O2Sn
inchikey: KUVKUXSSFIAKKS-UHFFFAOYSA-M
norman_susdat_id: NS00047383
pubchem_cid: 16683984
smiles: O=C(O[Sn](CCCC)(CCCC)CCCC)CCCCCCCCCCCCCCC
inchi:
InChI=1/C16H32O2.3C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;3*1-3-4-2;/h2-15H2,1H3,(H,17,18);3*1,3-4H2,2H3;/q;;;;+1/p-1/rC28H58O2Sn/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-28(29)30-31(25-10-6-2,26-11-7-3)27-12-8-4/h5-27H2,1-4H3


name: C19h17br2no5s
cas: 765317-71-3
formula: C19H17Br2NO5S
inchikey: FEYGJZKVMASWJB-UHFFFAOYSA-N
norman_susdat_id: NS00071123
pubchem_cid: 448660
smiles: CCc1oc2cc(S(=O)(=O)N(C)C)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
inchi:
InChI=1S/C19H17Br2NO5S/c1-4-15-17(18(23)10-7-13(20)19(24)14(21)8-10)12-6-5-11(9-16(12)27-15)28(25,26)22(2)3/h5-9,24H,4H2,1-3H3


cas: 76535-71-2
formula: C22H22ClN5O4S2
inchikey: IBAUKGNDWVSETP-UHFFFAOYSA-N
norman_susdat_id: NS00058845
pubchem_cid: 53696
smiles: O=C(OC1C=2SCCSC2C(=O)N1C=3N=C4N=C(Cl)C=CC4=CC3)N5CCN(C(=O)CC)CC5
name:
6-(7-chloro-1,8-naphthyridin-2-yl)-2,3,6,7-tetrahydro-7-oxo-5H-1,4-dithiino[2,3-c]pyrrol-5-yl 4-propionylpiperazine-1-carboxylate

inchi:
InChI=1/C22H22ClN5O4S2/c1-2-16(29)26-7-9-27(10-8-26)22(31)32-21-18-17(33-11-12-34-18)20(30)28(21)15-6-4-13-3-5-14(23)24-19(13)25-15/h3-6,21H,2,7-12H2,1H3


name: Lisinopril
cas: 76547-98-3
chebiid: CHEBI:43755
chemspiderid: 4514933
dtxsid: DTXSID6040537
formula: C21H31N3O5
inchikey: RLAWWYSOJDYHDC-BZSNNMDCSA-N
norman_susdat_id: NS00009977
pubchem_cid: 5362119
smiles: NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O
inchi:
InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1


cas: 765585-55-5
dtxsid: DTXSID10883068
norman_susdat_id: NS00109293
name:
Poly(difluoromethylene), .alpha.-(trifluoromethyl)-.omega.-[[[(trifluoromethyl)sulfonyl]amino]sulfonyl]-


name: QuizalofopÂ methyl
cas: 76578-13-7
chemspiderid: 162644
formula: C18H15Cl1N2O4
inchikey: YGHJGQYNECSZDY-UHFFFAOYSA-N
norman_susdat_id: NS00009112
pubchem_cid: 187101
smiles: COC(=O)C(C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1
inchi:
InChI=1S/C18H15ClN2O4/c1-11(18(22)23-2)24-13-4-6-14(7-5-13)25-17-10-20-16-9-12(19)3-8-15(16)21-17/h3-11H,1-2H3


name: Quizalofop-ethyl
cas: 76578-14-8
chemspiderid: 21112006
dtxsid: DTXSID9023889
formula: C19H17Cl1N2O4
inchikey: WEDDIMYBTXRHEV-UHFFFAOYSA-N
norman_susdat_id: NS00000184
pubchem_cid: 13488227
smiles: CCOC(=O)C(C)Oc1cccc(c1)Oc2cnc3cc(Cl)ccc3n2
inchi:
InChI=1S/C19H17ClN2O4/c1-3-24-19(23)12(2)25-14-5-4-6-15(10-14)26-18-11-21-17-9-13(20)7-8-16(17)22-18/h4-12H,3H2,1-2H3


cas: 76579-17-4
dtxsid: DTXSID70997918
formula: C28H29ClN2O4
inchikey: GMMDVIFDPUJVLH-UHFFFAOYSA-N
norman_susdat_id: NS00058802
pubchem_cid: 14228560
smiles: O=C1OC2(C3=CC=C(C=C3OC4=CC(Cl)=C(C=C42)NCCOCC)N(CC)CC)C=5C=CC=CC15
name:
3'-chloro-6'-(diethylamino)-2'-[(2-ethoxyethyl)amino]spiro[isobenzofuran-1[3H],9'-[9H]xanthene]-3-one

inchi:
InChI=1/C28H29ClN2O4/c1-4-31(5-2)18-11-12-21-25(15-18)34-26-17-23(29)24(30-13-14-33-6-3)16-22(26)28(21)20-10-8-7-9-19(20)27(32)35-28/h7-12,15-17,30H,4-6,13-14H2,1-3H3


name: BETA VULGARIS
cas: 7659-95-2
chemspiderid: 5022897
formula: C24H26N2O13
inchikey: CTMLKIKAUFEMLE-OWOJBTEDSA-N
norman_susdat_id: NS00013408
pubchem_cid: NA
inchi:
InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27-31H,4-5,8H2,(H,32,33)(H,34,35)(H,36,37)/t12-,14-,17+,18+,19-,20+,24+/m0/s1

smiles:
OC[C@H]1O[C@@H](Oc2cc3C[C@H](N(C=CC4=CC(=[NH+][C@@H](C4)C(O)=O)C(O)=O)c3cc2O)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O


name: Benzylbis(2-hydroxyethyl)oleylammonium chloride
cas: 7660-41-5
formula: C29H52NO2
inchikey: KNEOMQOZDMYOSK-KVVVOXFISA-M
norman_susdat_id: NS00045564
pubchem_cid: 20837947
smiles: [Cl-].OCC[N+](CC=1C=CC=CC1)(CCO)CCCCCCCCC=CCCCCCCCC
inchi:
InChI=1/C29H52NO2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-30(24-26-31,25-27-32)28-29-21-18-17-19-22-29;/h9-10,17-19,21-22,31-32H,2-8,11-16,20,23-28H2,1H3;1H/q+1;/p-1


name: Florfenicol amine
cas: 76639-93-5
chemspiderid: 137734
dtxsid: DTXSID30227460
formula: C10H14F1N1O3S1
inchikey: XLSYLQDVLAXIKK-NXEZZACHSA-N
norman_susdat_id: NS00015276
pubchem_cid: 156406
smiles: CS(=O)(=O)C1=CC=C(C=C1)C(C(CF)N)O
inchi:
InChI=1S/C10H14FNO3S/c1-16(14,15)8-4-2-7(3-5-8)10(13)9(12)6-11/h2-5,9-10,13H,6,12H2,1H3/t9-,10-/m1/s1


name: 4,5-Diamino-1,8-dihydroxy-2,7-bis(2-methylpropyl)anthraquinone
cas: 76643-49-7
chemspiderid: 14725165
dtxsid: DTXSID10227463
formula: C22H26N2O4
inchikey: CZJZMSRDRZJNSB-UHFFFAOYSA-N
norman_susdat_id: NS00037821
pubchem_cid: 16205319
smiles: CC(C)Cc1cc(N)c2C(=O)c3c(c(O)c(CC(C)C)cc3N)C(=O)c2c1O
inchi:
InChI=1S/C22H26N2O4/c1-9(2)5-11-7-13(23)15-17(19(11)25)22(28)18-16(21(15)27)14(24)8-12(20(18)26)6-10(3)4/h7-10,25-26H,5-6,23-24H2,1-4H3


name: Guanosine cyclic 3',5'-(hydrogen phosphate)
cas: 7665-99-8
chebiid: CHEBI:16356
dtxsid: DTXSID8040646
formula: C10H12N5O7P
inchikey: ZOOGRGPOEVQQDX-UUOKFMHZSA-N
norman_susdat_id: NS00045530
pubchem_cid: NA
smiles: O=C1NC(=NC2=C1N=CN2C3OC4COP(=O)(O)OC4C3O)N
inchi:
InChI=1/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)


name: 3,4,2',4',6'-Pentamethoxychalcone
cas: 76650-20-9
formula: C20H22O6
inchikey: TVKGYMYAOVADOP-SOFGYWHQSA-N
norman_susdat_id: NS00097433
smiles: COC1=C(C=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2OC)OC)OC)OC
inchi:
InChI=1S/C20H22O6/c1-22-14-11-18(25-4)20(19(12-14)26-5)15(21)8-6-13-7-9-16(23-2)17(10-13)24-3/h6-12H,1-5H3/b8-6+


name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluorotriacontane
cas: 766529-12-8
dtxsid: DTXSID40895437
formula: C30H41F21
inchikey: LMHKETIJEOERBE-UHFFFAOYSA-N
norman_susdat_id: NS00110368
smiles: CCCCCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C30H41F21/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)26(41,42)27(43,44)28(45,46)29(47,48)30(49,50)51/h2-20H2,1H3


name: Pf-00356231
cas: 766536-21-4
formula: C25H20N2O3S
inchikey: VMTJQZUZINLEKC-JOCHJYFZSA-N
norman_susdat_id: NS00070351
pubchem_cid: 448942
smiles: O=C(O)C[C@@H](NC(=O)c1cc(-c2ccc(-c3ccncc3)cc2)cs1)c1ccccc1
inchi:
InChI=1S/C25H20N2O3S/c28-24(29)15-22(20-4-2-1-3-5-20)27-25(30)23-14-21(16-31-23)18-8-6-17(7-9-18)19-10-12-26-13-11-19/h1-14,16,22H,15H2,(H,27,30)(H,28,29)/t22-/m1/s1


name: BENZOPHENONE-9
cas: 76656-36-5
chemspiderid: 136491
formula: C15H14O11S2
inchikey: UYZZHENGTKPYMN-UHFFFAOYSA-N
norman_susdat_id: NS00013401
pubchem_cid: 154927
smiles: [Na+].[Na+].COc1cc(O)c(cc1[S]([O-])(=O)=O)C(=O)c2cc(c(OC)cc2O)[S]([O-])(=O)=O
inchi:
InChI=1S/C15H14O11S2.2Na/c1-25-11-5-9(16)7(3-13(11)27(19,20)21)15(18)8-4-14(28(22,23)24)12(26-2)6-10(8)17;;/h3-6,16-17H,1-2H3,(H,19,20,21)(H,22,23,24);;/q;2*+1/p-2


name: 13-Hydroxyingenol-3-DMB-13-dodecanoate (EF Cy14)
cas: 76663-53-1
chemspiderid: 463007
formula: C38H60O8
inchikey: HAZRIGCVIAWJTI-YKEFVAIKSA-N
norman_susdat_id: NS00093860
pubchem_cid: 34525839
smiles:
CCCCCCCCCCCC(=O)O[C@@]12C[C@H]([C@]34C=C([C@@H]([C@]3([C@@H](C(=C[C@@H]([C@@H]1C2(C)C)C4=O)CO)O)O)OC(=O)C(C)C(C)C)C)C


name: Hexacontane
cas: 7667-80-3
dtxsid: DTXSID00227472
formula: C60H122
inchikey: OCWUCHKZAHTZAB-UHFFFAOYSA-N
norman_susdat_id: NS00046064
pubchem_cid: 24318
smiles: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
inchi:
InChI=1/C60H122/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-60H2,1-2H3


name: 3-ethyl-3,4,6,7,12,12b-hexahydropyrimido[1',6':1,2]pyrido[3,4-b]indol-2(1H)-one
cas: 76673-66-0
dtxsid: DTXSID80997989
formula: C16H19N3O
inchikey: YAAQMVUNFNUTHE-UHFFFAOYSA-N
norman_susdat_id: NS00058824
pubchem_cid: 44153797
smiles: O=C1N(CN2CCC=3C=4C=CC=CC4NC3C2C1)CC
inchi:
InChI=1/C16H19N3O/c1-2-18-10-19-8-7-12-11-5-3-4-6-13(11)17-16(12)14(19)9-15(18)20/h3-6,14,17H,2,7-10H2,1H3


name: Flutriafol
cas: 76674-21-0
chebiid: CHEBI:83707
chemspiderid: 82827
dtxsid: DTXSID8040727
formula: C16H13F2N3O1
inchikey: JWUCHKBSVLQQCO-UHFFFAOYSA-N
norman_susdat_id: NS00000704
pubchem_cid: 91727
smiles: C1=CC=C(C(=C1)C(CN2C=NC=N2)(C3=CC=C(C=C3)F)O)F
inchi:
InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2


cas: 76686-31-2
chemspiderid: NA
formula: C33H38O1P1
inchikey: LMXLZVXLQKHVPW-UHFFFAOYSA-N
norman_susdat_id: NS00040977
pubchem_cid: NA
smiles: CC(=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C=CC1=C(C)CC(O)CC1(C)C
name:
[(2E,4E)-5-[(4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl]-3-methyl-2,4-pentadienyl]triphenylphosphonium

inchi:
InChI=1S/C33H38OP/c1-26(20-21-32-27(2)24-28(34)25-33(32,3)4)22-23-35(29-14-8-5-9-15-29,30-16-10-6-11-17-30)31-18-12-7-13-19-31/h5-22,28,34H,23-25H2,1-4H3/q+1


name: 1-[N-[(phenylmethoxy)carbonyl]-L-phenylalanyl]-L-proline
cas: 7669-64-9
dtxsid: DTXSID10998000
formula: C22H24N2O5
inchikey: SLQMUASKUOLVIO-OALUTQOASA-N
norman_susdat_id: NS00045566
pubchem_cid: 11899094
smiles: O=C(OCC=1C=CC=CC1)NC(C(=O)N2CCCC2C(=O)O)CC=3C=CC=CC3
inchi:
InChI=1/C22H24N2O5/c25-20(24-13-7-12-19(24)21(26)27)18(14-16-8-3-1-4-9-16)23-22(28)29-15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,23,28)(H,26,27)


name: Tris[(3-ethyloxetan-3-yl)methoxy]methylsilane
cas: 76690-81-8
dtxsid: DTXSID70998001
formula: C19H36O6Si
inchikey: NRSCXGMJHFTVEG-UHFFFAOYSA-N
norman_susdat_id: NS00058340
pubchem_cid: 5743649
smiles: O1CC(C1)(COC(OCC2(COC2)CC)(OCC3(COC3)CC)[SiH3])CC
inchi:
InChI=1/C19H36O6Si/c1-4-16(7-20-8-16)13-23-19(26,24-14-17(5-2)9-21-10-17)25-15-18(6-3)11-22-12-18/h4-15H2,1-3,26H3


name: gamma-Cyhalothrin
cas: 76703-62-3
chebiid: CHEBI:39323
dtxsid: DTXSID1034501
formula: C23H19ClF3NO3
inchikey: ZXQYGBMAQZUVMI-GCMPRSNUSA-N
norman_susdat_id: NS00066835
pubchem_cid: 6440554
smiles: CC1(C)[C@@H](C=C(/Cl)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1
inchi:
InChI=1S/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/b19-12-/t17-,18+,20-/m0/s1


name: Myxothiazol
cas: 76706-55-3
chemspiderid: 9148180
formula: C25H33N3O3S2
inchikey: XKTFQMCPGMTBMD-FYHMSGCOSA-N
norman_susdat_id: NS00011730
pubchem_cid: 10972974
smiles: C[C@@H](/C=C/C=C/C(C)C)C1=NC(=CS1)C2=NC(=CS2)/C=C/[C@@H]([C@@H](C)/C(=CC(=O)N)/OC)OC
inchi:
InChI=1S/C25H33N3O3S2/c1-16(2)9-7-8-10-17(3)24-28-20(15-33-24)25-27-19(14-32-25)11-12-21(30-5)18(4)22(31-6)13-23(26)29/h7-18,21H,1-6H3,(H2,26,29)/b9-7+,10-8+,12-11+,22-13+/t17-,18+,21-/m0/s1


name: histrelin
cas: 76712-82-8
chebiid: CHEBI:5739
inchikey: HHXHVIJIIXKSOE-QILQGKCVSA-N
norman_susdat_id: NS00078785
smiles:
CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2cn(Cc3ccccc3)cn2)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CO)NC(=O)[C@H](Cc5c[nH]c6ccccc56)NC(=O)[C@H](Cc7c[nH]cn7)NC(=O)[C@@H]8CCC(=O)N8


name: Lauric acid, compound with benzylamine (1:1)
cas: 76713-19-4
formula: C12H24O2.C7H9N
inchikey: IBLZPNXZXJIWKA-UHFFFAOYSA-N
norman_susdat_id: NS00089526
smiles: CCCCCCCCCCCC(=O)O.NCc1ccccc1
inchi:
InChI=1/C12H24O2.C7H9N/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;8-6-7-4-2-1-3-5-7/h2-11H2,1H3,(H,13,14);1-5H,6,8H2


name: Lithium butyltrioctylaluminate
cas: 76721-60-3
formula: C28H60Al.Li
inchikey: NNZUUGQOENLQLT-UHFFFAOYSA-N
norman_susdat_id: NS00089527
smiles: [Li+].CCCCCCCC[Al-](CCCC)(CCCCCCCC)CCCCCCCC
inchi:
InChI=1/3C8H17.C4H9.Al.Li/c3*1-3-5-7-8-6-4-2;1-3-4-2;;/h3*1,3-8H2,2H3;1,3-4H2,2H3;;/q;;;;-1;+1/rC28H60Al.Li/c1-5-9-13-16-19-22-26-29(25-12-8-4,27-23-20-17-14-10-6-2)28-24-21-18-15-11-7-3;/h5-28H2,1-4H3;/q-1;+1


name: Thiorphan
cas: 76721-89-6
dtxsid: DTXSID70868412
formula: C12H15NO3S
inchikey: LJJKNPQAGWVLDQ-SNVBAGLBSA-N
norman_susdat_id: NS00069499
pubchem_cid: 4369380
smiles: O=C(O)CNC(=O)[C@@H](CS)Cc1ccccc1
inchi:
InChI=1S/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15)/t10-/m1/s1


cas: 767340-03-4
chemspiderid: 22547233
formula: C16H13F6N5O1
inchikey: RLSFDUAUKXKPCZ-UHFFFAOYSA-N
norman_susdat_id: NS00001332
pubchem_cid: 53400273
smiles: NC(Cc1cc(F)c(F)cc1F)=CC(=O)N1CCn2c(C1)nnc2C(F)(F)F
name:
3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one

inchi:
InChI=1S/C16H13F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4-6H,1-3,7,23H2


name: Paclobutrazol
cas: 76738-62-0
chebiid: CHEBI:139345
chemspiderid: 66322
dtxsid: DTXSID2024242
formula: C15H20Cl1N3O1
inchikey: RMOGWMIKYWRTKW-KGLIPLIRSA-N
norman_susdat_id: NS00009963
pubchem_cid: 73671
smiles: CC(C)(C)[C@@H](O)[C@@H](CC1=CC=C(Cl)C=C1)N1C=NC=N1
inchi:
InChI=1/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3/t13-,14+/s2


name: Resocortol butyrate
cas: 76738-96-0
chemspiderid: 16736761
dtxsid: DTXSID6057825
formula: C26H38O5
inchikey: NYLJGSLNIOEAHY-FZNHGJLXSA-N
norman_susdat_id: NS00021349
pubchem_cid: 20055397
smiles: CCCC(=O)O[C@@]1(CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC12C)C(=O)CC
inchi:
InChI=1S/C26H38O5/c1-5-7-22(30)31-26(21(29)6-2)13-11-19-18-9-8-16-14-17(27)10-12-24(16,3)23(18)20(28)15-25(19,26)4/h14,18-20,23,28H,5-13,15H2,1-4H3/t18-,19-,20+,23-,24+,25-,26-/m0/s1


name: Trichoverrol A
cas: 76739-71-4
chemspiderid: 10274911
dtxsid: DTXSID00891819
formula: C23H32O7
inchikey: QFKRKMXPKBHGGO-OYWHZMLYSA-N
norman_susdat_id: NS00094891
pubchem_cid: 101649339
smiles: CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H](C[C@H]([C@@]34CO4)O2)OC(=O)/C=CC=C[C@@H]([C@H](C)O)O)C)CO
inchi:
InChI=1S/C23H32O7/c1-14-8-9-22(12-24)18(10-14)29-19-11-17(21(22,3)23(19)13-28-23)30-20(27)7-5-4-6-16(26)15(2)25/h4-7,10,15-19,24-26H,8-9,11-13H2,1-3H3/b6-4+,7-5-/t15-,16-,17+,18+,19+,21+,22+,23-/m0/s1


name: N-[(2-nitrophenyl)thio]-L-alanine, compound with dicyclohexylamine (1:1)
cas: 7675-46-9
dtxsid: DTXSID30227566
formula: C9H11N2O4S
inchikey: LGTGUPPUIQQLBP-ZCMDIHMWSA-N
norman_susdat_id: NS00044788
pubchem_cid: NA
smiles: O=C(O)C(NSC=1C=CC=CC1[N+](=O)[O-])C.N(C1CCCCC1)C2CCCCC2
inchi:
InChI=1/C12H23N.C9H10N2O4S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-6(9(12)13)10-16-8-5-3-2-4-7(8)11(14)15/h11-13H,1-10H2;2-6,10H,1H3,(H,12,13)


name: N-[(2-nitrophenyl)thio]-L-leucine, compound with dicyclohexylamine (1:1)
cas: 7675-50-5
dtxsid: DTXSID50227568
formula: C12H17N2O4S
inchikey: LCMFKMWXEWZXQH-FVGYRXGTSA-N
norman_susdat_id: NS00045567
pubchem_cid: NA
smiles: O=C(O)C(NSC=1C=CC=CC1[N+](=O)[O-])CC(C)C.N(C1CCCCC1)C2CCCCC2
inchi:
InChI=1/C12H16N2O4S.C12H23N/c1-8(2)7-9(12(15)16)13-19-11-6-4-3-5-10(11)14(17)18;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h3-6,8-9,13H,7H2,1-2H3,(H,15,16);11-13H,1-10H2


name: 1-[(2-nitrophenyl)thio]-L-proline, compound with dicyclohexylamine (1:1)
cas: 7675-53-8
dtxsid: DTXSID10227569
formula: C11H13N2O4S
inchikey: CRIOJTHVCCENRP-NPULLEENSA-N
norman_susdat_id: NS00046065
pubchem_cid: NA
smiles: O=C(O)C1N(SC=2C=CC=CC2[N+](=O)[O-])CCC1.N(C1CCCCC1)C2CCCCC2
inchi:
InChI=1/C12H23N.C11H12N2O4S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;14-11(15)9-5-3-7-12(9)18-10-6-2-1-4-8(10)13(16)17/h11-13H,1-10H2;1-2,4,6,9H,3,5,7H2,(H,14,15)


name: N-[(2-nitrophenyl)thio]-L-valine, compound with dicyclohexylamine (1:1)
cas: 7675-57-2
formula: C11H15N2O4S
inchikey: PIXHCLWIWCGYKF-CICJTZRQSA-N
norman_susdat_id: NS00045588
pubchem_cid: NA
smiles: O=C(O)C(NSC=1C=CC=CC1[N+](=O)[O-])C(C)C.N(C1CCCCC1)C2CCCCC2
inchi:
InChI=1/C12H23N.C11H14N2O4S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-7(2)10(11(14)15)12-18-9-6-4-3-5-8(9)13(16)17/h11-13H,1-10H2;3-7,10,12H,1-2H3,(H,14,15)


name: N6-[(benzyloxy)carbonyl]-N2-[(2-nitrophenyl)thio]-L-lysine, compound with dicyclohexylamine (1:1)
cas: 7675-62-9
dtxsid: DTXSID20227570
formula: C20H24N3O6S
inchikey: IDFALBBCOITBRZ-NTISSMGPSA-N
norman_susdat_id: NS00044806
pubchem_cid: 56842060
smiles: O=C(OCC=1C=CC=CC1)NCCCCC(NSC=2C=CC=CC2[N+](=O)[O-])C(=O)O.N(C1CCCCC1)C2CCCCC2
inchi:
InChI=1/C20H23N3O6S.C12H23N/c24-19(25)16(22-30-18-12-5-4-11-17(18)23(27)28)10-6-7-13-21-20(26)29-14-15-8-2-1-3-9-15;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-5,8-9,11-12,16,22H,6-7,10,13-14H2,(H,21,26)(H,24,25);11-13H,1-10H2


name: L-aspartic acid, compound with L-arginine (1:1)
cas: 7675-83-4
formula: C6H14N4O2.C4H7NO4
inchikey: SUUWYOYAXFUOLX-ZBRNBAAYSA-N
norman_susdat_id: NS00081818
smiles: N[C@@H](CCCNC(=N)N)C(=O)O.N[C@@H](CC(=O)O)C(=O)O
inchi:
InChI=1/C6H14N4O2.C4H7NO4/c7-4(5(11)12)2-1-3-10-6(8)9;5-2(4(8)9)1-3(6)7/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);2H,1,5H2,(H,6,7)(H,8,9)


name: Heptadecafluorooctane-1-sulphonamide, compound with triethylamine (1:1)
cas: 76752-82-4
formula: C8H2F17NO2S.C6H15N
inchikey: QLNGJPWJYNIYOZ-UHFFFAOYSA-N
norman_susdat_id: NS00089898
smiles: CCN(CC)CC.NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1/C8H2F17NO2S.C6H15N/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28;1-4-7(5-2)6-3/h(H2,26,27,28);4-6H2,1-3H3


name: Benzhydryl 5-oxo-L-prolinate
cas: 76783-35-2
chemspiderid: 21163158
dtxsid: DTXSID80227591
formula: C18H17N1O3
inchikey: PEVMOWGDBVQWCM-HNNXBMFYSA-N
norman_susdat_id: NS00037841
pubchem_cid: 44153457
smiles: O=C(OC(c1ccccc1)c1ccccc1)C1CCC(=O)N1
inchi:
InChI=1S/C18H17NO3/c20-16-12-11-15(19-16)18(21)22-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15,17H,11-12H2,(H,19,20)/t15-/m0/s1


cas: 76801-85-9
chemspiderid: 19046534
formula: C37H70N2O12
inchikey: HRKNNHYKWGYTEN-UHFFFAOYSA-N
norman_susdat_id: NS00002905
pubchem_cid: 13326561
smiles: CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(O)CC(C)CNC(C)C(O)C1(C)O
name:
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-(4-Dimethylamino-3-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yloxy)-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one

inchi:
InChI=1S/C37H70N2O12/c1-14-26-37(10,45)30(41)23(6)38-18-19(2)16-35(8,44)32(51-34-28(40)25(39(11)12)15-20(3)47-34)21(4)29(22(5)33(43)49-26)50-27-17-36(9,46-13)31(42)24(7)48-27/h19-32,34,38,40-42,44-45H,14-18H2,1-13H3


name: Prednisolone tebutate
cas: 7681-14-3
chebiid: CHEBI:8381
chemspiderid: 84007
dtxsid: DTXSID8023505
formula: C27H38O6
inchikey: HUMXXHTVHHLNRO-KAJVQRHHSA-N
norman_susdat_id: NS00037843
pubchem_cid: 93055
smiles: 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@]12C
inchi:
InChI=1S/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3/t18-,19-,20-,23+,25-,26-,27-/m0/s1


name: Galacturonic acid, compound with (9S)-6'-methoxycinchonan-9-ol
cas: 7681-28-9
formula: C20H24N2O2.xC6H10O7
inchikey: KUTGSSTVCUKONV-VAFYLWSTSA-N
norman_susdat_id: NS00081563
inchi:
InChI=1/C20H24N2O2.C6H10O7/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;7-1-2(8)3(9)4(10)5(11)6(12)13/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;1-5,8-11H,(H,12,13)

smiles:
COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1.O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O


name: Rolitetracycline nitrate
cas: 7681-32-5
formula: C27H33N3O8.xHNO3
inchikey: BQYJYUVCGMONDI-GGLKHSNMSA-N
norman_susdat_id: NS00081149
inchi:
InChI=1/C27H33N3O8.HNO3/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30;2-1(3)4/h6-8,14-15,20,31,33-34,37-38H,4-5,9-12H2,1-3H3,(H,28,36);(H,2,3,4)

smiles:
CN(C)[C@H]1[C@@H]2CC3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)NCN4CCCC4)C(=O)c5c(O)cccc5[C@@]3(C)O.O[N+](=O)[O-]


name: Sodium 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetate
cas: 7681-54-1
formula: C19H16ClNO4.Na
inchikey: JMHRGKDWGWORNU-UHFFFAOYSA-M
norman_susdat_id: NS00081564
smiles: [Na+].COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c3ccc(Cl)cc3
inchi:
InChI=1/C19H16ClNO4.Na/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12;/h3-9H,10H2,1-2H3,(H,22,23);/q;+1/p-1


name: Mebezonium iodide
cas: 7681-78-9
dtxsid: DTXSID20998132
formula: C19H40N2
inchikey: CWPAAKNARYMZLM-UHFFFAOYSA-L
norman_susdat_id: NS00044686
pubchem_cid: 71849
smiles: [I-].[I-].C[N+](C)(C)C1CCC(CC1)CC2CCC(CC2)[N+](C)(C)C
inchi:
InChI=1/C19H40N2.2HI/c1-20(2,3)18-11-7-16(8-12-18)15-17-9-13-19(14-10-17)21(4,5)6;;/h16-19H,7-15H2,1-6H3;2*1H/q+2;;/p-2


name: Pentapiperium metilsulfate
cas: 7681-80-3
dtxsid: DTXSID80998133
formula: C19H30NO2
inchikey: YGURFDXYQNOJCS-UHFFFAOYSA-M
norman_susdat_id: NS00045239
pubchem_cid: 71367
smiles: O=C(OC1CC[N+](C)(C)CC1)C(C=2C=CC=CC2)C(C)CC.O=S(=O)([O-])OC
inchi:
InChI=1/C19H30NO2.CH4O4S/c1-5-15(2)18(16-9-7-6-8-10-16)19(21)22-17-11-13-20(3,4)14-12-17;1-5-6(2,3)4/h6-10,15,17-18H,5,11-14H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1


name: natamycin
cas: 7681-93-8
chemspiderid: 10618535
formula: C33H47N1O13
inchikey: NCXMLFZGDNKEPB-UHFFFAOYSA-N
norman_susdat_id: NS00003340
pubchem_cid: 4283516
smiles: CC1OC(OC2CC3OC(O)(CC(O)C3C(O)=O)CC(O)CC3OC3C=CC(=O)OC(C)CC=CC=CC=CC=C2)C(O)C(N)C1O
inchi:
InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)


name: Benzeneacetic acid, 4-[4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]-Î±,Î±-dimethyl-
cas: 76811-98-8
chemspiderid: 30688193
formula: C32H37N1O4
inchikey: XQCMRFZRWWQASZ-UHFFFAOYSA-N
norman_susdat_id: NS00004579
pubchem_cid: 15484808
smiles: CC(C)(C(O)=O)c1ccc(cc1)C(=O)CCCN1CCC(CC1)C(c1ccccc1)c1ccc(O)cc1
inchi:
InChI=1S/C32H37NO4/c1-32(2,31(36)37)27-14-10-23(11-15-27)29(35)9-6-20-33-21-18-26(19-22-33)30(24-7-4-3-5-8-24)25-12-16-28(34)17-13-25/h3-5,7-8,10-17,26,30,34H,6,9,18-22H2,1-2H3,(H,36,37)


cas: 76812-02-7
chemspiderid: 8134173
formula: C34H41N1O4
inchikey: WUWWDNWDODGALA-UHFFFAOYSA-N
norman_susdat_id: NS00002458
pubchem_cid: 9958564
smiles: CCOC(=O)C(C)(C)c1ccc(cc1)C(=O)CCCN1CCC(CC1)C(O)(c1ccccc1)c1ccccc1
name:
4-[4-[4-(Hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]-Î±,Î±-dimethyl-ethyl ester benzeneacetic acid

inchi:
InChI=1S/C34H41NO4/c1-4-39-32(37)33(2,3)27-19-17-26(18-20-27)31(36)16-11-23-35-24-21-30(22-25-35)34(38,28-12-7-5-8-13-28)29-14-9-6-10-15-29/h5-10,12-15,17-20,30,38H,4,11,16,21-25H2,1-3H3


name: 1-[1-[[(benzyloxy)carbonyl]amino]-2,2,2-trifluoroethyl]-N-(tert-butoxycarbonyl)-L-histidine
cas: 7682-45-3
dtxsid: DTXSID20998137
formula: C21H25F3N4O6
inchikey: MXBLBDHOSUWYDH-MYJWUSKBSA-N
norman_susdat_id: NS00044693
pubchem_cid: 111023
smiles: O=C(OCC=1C=CC=CC1)NC(N2C=NC(=C2)CC(NC(=O)OC(C)(C)C)C(=O)O)C(F)(F)F
inchi:
InChI=1/C21H25F3N4O6/c1-20(2,3)34-19(32)26-15(16(29)30)9-14-10-28(12-25-14)17(21(22,23)24)27-18(31)33-11-13-7-5-4-6-8-13/h4-8,10,12,15,17H,9,11H2,1-3H3,(H,26,32)(H,27,31)(H,29,30)


name: 5-amino-N,N'-bis(2,3-dihydroxypropyl)benzene-1,3-dicarboxamide
cas: 76820-35-4
chemspiderid: 2052551
formula: C14H21N3O6
inchikey: XOZGAPXHJKSZCU-UHFFFAOYSA-N
norman_susdat_id: NS00040805
pubchem_cid: 2772121
smiles: Nc1cc(cc(c1)C(=O)NCC(O)CO)C(=O)NCC(O)CO
inchi:
InChI=1S/C14H21N3O6/c15-10-2-8(13(22)16-4-11(20)6-18)1-9(3-10)14(23)17-5-12(21)7-19/h1-3,11-12,18-21H,4-7,15H2,(H,16,22)(H,17,23)


cas: 76823-79-5
dtxsid: DTXSID10998146
formula: C38H41ClN2O4
inchikey: XPWHBEMKUFIMEV-UHFFFAOYSA-N
norman_susdat_id: NS00058624
pubchem_cid: NA
smiles: Cl.Cl.O=C(OCCOCCN1CCN(CC=2C=CC=CC2C3=CC=C(Cl)C=C3)CC1)C(C=4C=CC=C(C4)C(=O)C=5C=CC=CC5)CC
name:
2-[2-[4-[(4-chlorophenyl)benzyl]piperazin-1-yl]ethoxy]ethyl 2-(3-benzoylphenyl)butyrate dihydrochloride

inchi:
InChI=1/C38H41ClN2O4.2ClH/c1-2-35(31-12-8-13-32(27-31)37(42)30-9-4-3-5-10-30)38(43)45-26-25-44-24-23-40-19-21-41(22-20-40)28-33-11-6-7-14-36(33)29-15-17-34(39)18-16-29;;/h3-18,27,35H,2,19-26,28H2,1H3;2*1H


cas: 76823-80-8
formula: C37H39ClN2O4
inchikey: MPQCPVSKRBCVOM-UHFFFAOYSA-N
norman_susdat_id: NS00058638
pubchem_cid: NA
name:
2-[2-[4-[(4-chlorophenyl)benzyl]piperazin-1-yl]ethoxy]ethyl 2-(3-benzoylphenyl)propionate, compound with 2,4,6-trinitrophenol (1:2)

inchi:
InChI=1/C37H39ClN2O4.2C6H3N3O7/c1-28(31-11-7-12-32(26-31)36(41)30-8-3-2-4-9-30)37(42)44-25-24-43-23-22-39-18-20-40(21-19-39)27-33-10-5-6-13-35(33)29-14-16-34(38)17-15-29;2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h2-17,26,28H,18-25,27H2,1H3;2*1-2,10H

smiles:
O=C(OCCOCCN1CCN(CC=2C=CC=CC2C3=CC=C(Cl)C=C3)CC1)C(C=4C=CC=C(C4)C(=O)C=5C=CC=CC5)C.O=[N+]([O-])C=1C=C(C(O)=C(C1)[N+](=O)[O-])[N+](=O)[O-].O=[N+]([O-])C=1C=C(C(O)=C(C1)[N+](=O)[O-])[N+](=O)[O-]


name: 2-(3-benzoylphenyl)propionoyl 2-[2-[4-[(4-chlorophenyl)benzyl]piperazin-1-yl]ethoxy]ethyl maleate
cas: 76823-83-1
formula: C41H41ClN2O7
inchikey: WZFPDWAUKZWUOG-HNENSFHCSA-N
norman_susdat_id: NS00058657
pubchem_cid: NA
smiles: O=C(OC(=O)C(C=1C=CC=C(C1)C(=O)C=2C=CC=CC2)C)C=CC(=O)OCCOCCN3CCN(CC=4C=CC=CC4C5=CC=C(Cl)C=C5)CC3
inchi:
InChI=1/C41H41ClN2O7/c1-30(33-11-7-12-34(28-33)40(47)32-8-3-2-4-9-32)41(48)51-39(46)19-18-38(45)50-27-26-49-25-24-43-20-22-44(23-21-43)29-35-10-5-6-13-37(35)31-14-16-36(42)17-15-31/h2-19,28,30H,20-27,29H2,1H3


name: Famotidine
cas: 76824-35-6
chebiid: CHEBI:4975
chemspiderid: 3208
dtxsid: DTXSID5023039
formula: C8H15N7O2S3
inchikey: XUFQPHANEAPEMJ-UHFFFAOYSA-N
norman_susdat_id: NS00004752
pubchem_cid: 5702160
smiles: NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1
inchi:
InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)


name: N-(2,4-dinitrophenyl)-L-aspartic acid
cas: 7683-81-0
formula: C10H11N3O8
inchikey: VPBRVQFBZHIBPS-ZETCQYMHSA-N
norman_susdat_id: NS00044034
pubchem_cid: 82121
smiles: O=C(O)CC(NC1=CC=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)O
inchi:
InChI=1/C10H9N3O8/c14-9(15)4-7(10(16)17)11-6-2-1-5(12(18)19)3-8(6)13(20)21/h1-3,7,11H,4H2,(H,14,15)(H,16,17)


name: Disodium piperazine-1,4-diethanesulphonate
cas: 76836-02-7
chebiid: CHEBI:63055
formula: C8H18N2O6S2.2Na
inchikey: GMHSTJRPSVFLMT-UHFFFAOYSA-L
norman_susdat_id: NS00089254
smiles: [Na+].[Na+].[O-]S(=O)(=O)CCN1CCN(CCS(=O)(=O)[O-])CC1
inchi:
InChI=1/C8H18N2O6S2.2Na/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16;;/h1-8H2,(H,11,12,13)(H,14,15,16);;/q;2*+1/p-2


name: 1-Chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonyl)benzene
cas: 76848-59-4
dtxsid: DTXSID00896147
formula: C12H4ClF13O2S
inchikey: WIAOFRAJPPTYEE-UHFFFAOYSA-N
norman_susdat_id: NS00109030
smiles: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)c1ccc(Cl)cc1
inchi:
InChI=1S/C12H4ClF13O2S/c13-5-1-3-6(4-2-5)29(27,28)12(25,26)10(20,21)8(16,17)7(14,15)9(18,19)11(22,23)24/h1-4H


name: 1,3-Diethyl-2-methyl-5-[(perfluorohexyl)sulfonyl]-1H-benzimidazolium 4-methylbenzenesulfonate
cas: 76848-68-5
dtxsid: DTXSID10897488
formula: C25H26F13N2O5S2
inchikey: BGIQSHQSDJMBJM-UHFFFAOYSA-O
norman_susdat_id: NS00109465
inchi:
InChI=1/C18H17F13N2O2S.C7H8O3S/c1-4-32-9(3)33(5-2)12-8-10(6-7-11(12)32)36(34,35)18(30,31)16(25,26)14(21,22)13(19,20)15(23,24)17(27,28)29;1-6-2-4-7(5-3-6)11(8,9)10/h6-9H,4-5H2,1-3H3;2-5H,1H3,(H,8,9,10)/p+1

smiles:
CC1=CC=C(C=C1)S(O)(=O)=O.CCN1C(C)[NH+](CC)C2=C1C=CC(=C2)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F


name: N2-[(2-nitrophenyl)thio]-L-asparagine
cas: 7685-72-5
formula: C10H12N3O5S
inchikey: SCYCMFQAMTUOEU-LURJTMIESA-N
norman_susdat_id: NS00045241
pubchem_cid: NA
smiles: O=C(O)C(NSC=1C=CC=CC1[N+](=O)[O-])CC(=O)N
inchi:
InChI=1/C10H11N3O5S/c11-9(14)5-6(10(15)16)12-19-8-4-2-1-3-7(8)13(17)18/h1-4,6,12H,5H2,(H2,11,14)(H,15,16)


name: Phosphine, 1,4-butanediylbis[diphenyl-
cas: 7688-25-7
chemspiderid: 74118
dtxsid: DTXSID4064769
formula: C28H28P2
inchikey: BCJVBDBJSMFBRW-UHFFFAOYSA-N
norman_susdat_id: NS00037854
pubchem_cid: 82124
smiles: C(CCP(c1ccccc1)c1ccccc1)CP(c1ccccc1)c1ccccc1
inchi:
InChI=1S/C28H28P2/c1-5-15-25(16-6-1)29(26-17-7-2-8-18-26)23-13-14-24-30(27-19-9-3-10-20-27)28-21-11-4-12-22-28/h1-12,15-22H,13-14,23-24H2


name: Camptothecin
cas: 7689-03-4
chebiid: CHEBI:27656
chemspiderid: 22775
dtxsid: DTXSID0030956
formula: C20H16N2O4
inchikey: VSJKWCGYPAHWDS-FQEVSTJZSA-N
norman_susdat_id: NS00011856
pubchem_cid: 24360
smiles: CC[C@@]1(c2cc-3n(c(=O)c2COC1=O)Cc4c3nc5ccccc5c4)O
inchi:
InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1


name: (2,5-dimethylpiperazine-1,4-diyl)diethylene bis[3-[3,5-di-tert-butyl-4-hydroxyphenyl]propionate]
cas: 76891-00-4
formula: C44H70N2O6
inchikey: DETKSBJUOAXTMF-UHFFFAOYSA-N
norman_susdat_id: NS00089434
smiles: CC1CN(C=C)C(C)CN1C=C.CC(C)(C)c2cc(CCC(=O)O)cc(c2O)C(C)(C)C.CC(C)(C)c3cc(CCC(=O)O)cc(c3O)C(C)(C)C
inchi:
InChI=1/2C17H26O3.C10H18N2/c2*1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6;1-5-11-7-10(4)12(6-2)8-9(11)3/h2*9-10,20H,7-8H2,1-6H3,(H,18,19);5-6,9-10H,1-2,7-8H2,3-4H3


name: 2,2'-[hexane-1,6-diylbis[(ethylimino)(2-methyl-4,1-phenylene)methylidyne]]bismalononitrile
cas: 76897-74-0
dtxsid: DTXSID10998181
formula: C32H36N6
inchikey: WRTUDDVDYDQOQW-UHFFFAOYSA-N
norman_susdat_id: NS00058181
pubchem_cid: 71300553
smiles: N#CC(C#N)=CC1=CC=C(C=C1C)N(CC)CCCCCCN(C2=CC=C(C=C(C#N)C#N)C(=C2)C)CC
inchi:
InChI=1/C32H36N6/c1-5-37(31-13-11-29(25(3)17-31)19-27(21-33)22-34)15-9-7-8-10-16-38(6-2)32-14-12-30(26(4)18-32)20-28(23-35)24-36/h11-14,17-20H,5-10,15-16H2,1-4H3


cas: 76897-80-8
dtxsid: DTXSID70998182
formula: C31H34N6
inchikey: ULWSOHSPXPGMRN-UHFFFAOYSA-N
norman_susdat_id: NS00058198
pubchem_cid: 21149569
smiles: N#CC(C#N)=CC1=CC=C(C=C1C)N(C)CCCCCCN(C2=CC=C(C=C(C#N)C#N)C(=C2)C)CC
name:
[[4-[[6-[[4-(2,2-dicyanovinyl)-3-methylphenyl]ethylamino]hexyl]methylamino]-2-methylphenyl]methylene]malononitrile

inchi:
InChI=1/C31H34N6/c1-5-37(31-13-11-29(25(3)17-31)19-27(22-34)23-35)15-9-7-6-8-14-36(4)30-12-10-28(24(2)16-30)18-26(20-32)21-33/h10-13,16-19H,5-9,14-15H2,1-4H3


name: N-(o-nitrophenylthio)-L-isoleucine
cas: 7690-79-1
dtxsid: DTXSID60998191
formula: C12H17N2O4S
inchikey: UFHDHBSNSXORPU-LYNSQETBSA-N
norman_susdat_id: NS00045243
pubchem_cid: NA
smiles: O=C(O)C(NSC=1C=CC=CC1[N+](=O)[O-])C(C)CC
inchi:
InChI=1/C12H16N2O4S/c1-3-8(2)11(12(15)16)13-19-10-7-5-4-6-9(10)14(17)18/h4-8,11,13H,3H2,1-2H3,(H,15,16)


name: 2,2'-(Hexane-1,6-diylbis((methylimino)(2-methyl-4,1-phenylene)methylidyne))bismalononitrile
cas: 76905-54-9
chemspiderid: 21163162
dtxsid: DTXSID90227704
formula: C30H32N6
inchikey: YJXYEXVSERPXCI-UHFFFAOYSA-N
norman_susdat_id: NS00037856
pubchem_cid: 71300554
smiles: CN(CCCCCCN(C)c1cc(C)c(C=C(C#N)C#N)cc1)c1cc(C)c(C=C(C#N)C#N)cc1
inchi:
InChI=1S/C30H32N6/c1-23-15-29(11-9-27(23)17-25(19-31)20-32)35(3)13-7-5-6-8-14-36(4)30-12-10-28(24(2)16-30)18-26(21-33)22-34/h9-12,15-18H,5-8,13-14H2,1-4H3


name: N-ethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-acetamide
cas: 76907-21-6
dtxsid: DTXSID00998195
formula: C15H19N3O
inchikey: RQMYYBHPURCACN-UHFFFAOYSA-N
norman_susdat_id: NS00058200
pubchem_cid: 12962435
smiles: O=C(NCC)CC1NCCC=2C=3C=CC=CC3NC21
inchi:
InChI=1/C15H19N3O/c1-2-16-14(19)9-13-15-11(7-8-17-13)10-5-3-4-6-12(10)18-15/h3-6,13,17-18H,2,7-9H2,1H3,(H,16,19)


cas: 7691-71-6
formula: C25H29N2O3S3
inchikey: BCISOBKQMRFGRW-UHFFFAOYSA-N
norman_susdat_id: NS00045261
pubchem_cid: NA
smiles: O=S(=O)([O-])CCC[N+]1=C(SC=2C=C(C(=CC21)C)C)C=C(C=C3SC=4C=CC=CC4N3CC)C
name:
2-[3-(3-ethyl-3H-benzothiazol-2-ylidene)-2-methylprop-1-enyl]-5,6-dimethyl-3-(3-sulphonatopropyl)benzothiazolium

inchi:
InChI=1/C25H28N2O3S3/c1-5-26-20-9-6-7-10-22(20)31-24(26)13-17(2)14-25-27(11-8-12-33(28,29)30)21-15-18(3)19(4)16-23(21)32-25/h6-7,9-10,13-16H,5,8,11-12H2,1-4H3


name: Begacestat
cas: 769169-27-9
dtxsid: DTXSID00227710
formula: C9H8ClF6NO3S2
inchikey: PSXOKXJMVRSARX-SCSAIBSYSA-N
norman_susdat_id: NS00071908
pubchem_cid: 11269353
smiles: O=S(=O)(N[C@H](CO)C(C(F)(F)F)C(F)(F)F)c1ccc(Cl)s1
inchi:
InChI=1S/C9H8ClF6NO3S2/c10-5-1-2-6(21-5)22(19,20)17-4(3-18)7(8(11,12)13)9(14,15)16/h1-2,4,7,17-18H,3H2/t4-/m1/s1


name: nafarelin
cas: 76932-56-4
chebiid: CHEBI:7445
inchikey: RWHUEXWOYVBUCI-ITQXDASVSA-N
norman_susdat_id: NS00078790
smiles:
CC(C)C[C@H](NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](Cc6c[nH]cn6)NC(=O)[C@@H]7CCC(=O)N7)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N8CCC[C@H]8C(=O)NCC(=O)N


name: Dipentaerythrityl hexaheptanoate
cas: 76939-66-7
chemspiderid: 21163166
dtxsid: DTXSID90227729
formula: C52H94O13
inchikey: QGIFGDDZGUSRAJ-UHFFFAOYSA-N
norman_susdat_id: NS00037864
pubchem_cid: 13628815
smiles: CCCCCCC(=O)OCC(COCC(COC(=O)CCCCCC)(COC(=O)CCCCCC)COC(=O)CCCCCC)(COC(=O)CCCCCC)COC(=O)CCCCCC
inchi:
InChI=1S/C52H94O13/c1-7-13-19-25-31-45(53)60-39-51(40-61-46(54)32-26-20-14-8-2,41-62-47(55)33-27-21-15-9-3)37-59-38-52(42-63-48(56)34-28-22-16-10-4,43-64-49(57)35-29-23-17-11-5)44-65-50(58)36-30-24-18-12-6/h7-44H2,1-6H3


name: 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-benzopyran-6-yl acetate
cas: 7695-91-2
chebiid: CHEBI:32321
chemspiderid: 77987
formula: C31H52O3
inchikey: ZAKOWWREFLAJOT-CEFNRUSXSA-N
norman_susdat_id: NS00002261
pubchem_cid: 86472
smiles: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(OC(C)=O)c(C)c(C)c2O1
inchi:
InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31-/m1/s1


name: Loxtidine
cas: 76956-02-0
chebiid: CHEBI:6550
dtxsid: DTXSID0020785
formula: C19H29N5O2
inchikey: VTLNPNNUIJHJQB-UHFFFAOYSA-N
norman_susdat_id: NS00068565
pubchem_cid: 55473
smiles: Cn1nc(CO)nc1NCCCOc1cccc(CN2CCCCC2)c1
inchi:
InChI=1S/C19H29N5O2/c1-23-19(21-18(15-25)22-23)20-9-6-12-26-17-8-5-7-16(13-17)14-24-10-3-2-4-11-24/h5,7-8,13,25H,2-4,6,9-12,14-15H2,1H3,(H,20,21,22)


name: Tetramethrin
cas: 7696-12-0
chebiid: CHEBI:39397
chemspiderid: 75773
dtxsid: DTXSID6032649
formula: C19H25NO4
inchikey: CXBMCYHAMVGWJQ-UHFFFAOYSA-N
norman_susdat_id: NS00099485
pubchem_cid: 83975
smiles: CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C
inchi:
InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3


name: 3-(Perfluorooctyl)-2-hydroxypropyl acrylate
cas: 76962-34-0
dtxsid: DTXSID50379975
formula: C14H9F17O3
inchikey: DAEIFBGPFDVHNR-UHFFFAOYSA-N
norman_susdat_id: NS00110537
smiles: OC(COC(=O)C=C)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C14H9F17O3/c1-2-6(33)34-4-5(32)3-7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h2,5,32H,1,3-4H2


name: Nizatidine
cas: 76963-41-2
chemspiderid: 2298266
dtxsid: DTXSID5023376
formula: C12H21N5O2S2
inchikey: SGXXNSQHWDMGGP-IZZDOVSWSA-N
norman_susdat_id: NS00010189
pubchem_cid: 3033637
smiles: CNC(NCCSCc1csc(CN(C)C)n1)=C/[N+]([O-])=O
inchi:
InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+


name: 1,3-bis[(phenylsulphonyl)methyl]urea
cas: 76965-49-6
dtxsid: DTXSID50998241
formula: C15H16N2O5S2
inchikey: LXVYBJVWOGJFJO-UHFFFAOYSA-N
norman_susdat_id: NS00058660
pubchem_cid: 3018689
smiles: O=C(NCS(=O)(=O)C=1C=CC=CC1)NCS(=O)(=O)C=2C=CC=CC2
inchi:
InChI=1/C15H16N2O5S2/c18-15(16-11-23(19,20)13-7-3-1-4-8-13)17-12-24(21,22)14-9-5-2-6-10-14/h1-10H,11-12H2,(H2,16,17,18)


name: 17beta-Estradiol hemisuccinate
cas: 7698-93-3
dtxsid: DTXSID00227770
formula: C22H28O5
inchikey: YJPIDPAGJSWWBE-FNIAAEIWSA-N
norman_susdat_id: NS00069753
pubchem_cid: 66440
smiles: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC(=O)O
inchi:
InChI=1S/C22H28O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h3,5,12,16-19,23H,2,4,6-11H2,1H3,(H,24,25)/t16-,17-,18+,19+,22+/m1/s1


name: [4-[[4-(diethylamino)phenyl]phenylmethylene]-2,5-cyclohexadien-1-ylidene]diethylammonium acetate
cas: 76994-37-1
formula: C27H33N2.C2H3O2
inchikey: ZACIFCVOARIOBT-UHFFFAOYSA-M
norman_susdat_id: NS00089448
smiles: CCN(CC)c1ccc(cc1)C(=C2C=CC(=[N+](CC)CC)C=C2)c3ccccc3.CC(=O)[O-]
inchi:
InChI=1/C27H33N2.C2H4O2/c1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4;1-2(3)4/h9-21H,5-8H2,1-4H3;1H3,(H,3,4)/q+1;/p-1


name: Fenpipramide
cas: 77-01-0
chemspiderid: 59016
dtxsid: DTXSID70227803
formula: C21H26N2O1
inchikey: UETXPGADPCBQFT-UHFFFAOYSA-N
norman_susdat_id: NS00007350
pubchem_cid: 65573
smiles: NC(=O)C(CCN1CCCCC1)(c1ccccc1)c1ccccc1
inchi:
InChI=1S/C21H26N2O/c22-20(24)21(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-23-15-8-3-9-16-23/h1-2,4-7,10-13H,3,8-9,14-17H2,(H2,22,24)


name: Gibberellic acid
cas: 77-06-5
chemspiderid: 388642
dtxsid: DTXSID0020656
formula: C19H22O6
inchikey: IXORZMNAPKEEDV-QTWFBFKQSA-N
norman_susdat_id: NS00002652
pubchem_cid: 439551
smiles: CC12[C@H]3[C@H](C(O)=O)[C@@]45CC(=C)[C@@](O)(C4)CC[C@H]5[C@]3(OC1=O)C=C[C@@H]2O
inchi:
InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16?,17+,18+,19-/m1/s1


name: Levorphanol
cas: 77-07-6
chebiid: CHEBI:6444
dtxsid: DTXSID3023213
formula: C17H23NO
inchikey: JAQUASYNZVUNQP-USXIJHARSA-N
norman_susdat_id: NS00067936
smiles: CN1CC[C@]23CCCC[C@H]2[C@H]1CC1=C3C=C(O)C=C1
inchi:
InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m0/s1


name: Phenolphthalein
cas: 77-09-8
chebiid: CHEBI:34914
chemspiderid: 4600
dtxsid: DTXSID0021125
formula: C20H14O4
inchikey: KJFMBFZCATUALV-UHFFFAOYSA-N
norman_susdat_id: NS00008592
pubchem_cid: 4764
smiles: Oc1ccc(cc1)C1(OC(=O)c2ccccc12)c1ccc(O)cc1
inchi:
InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H


name: Phencyclidine
cas: 77-10-1
chebiid: CHEBI:8058
chemspiderid: 6224
dtxsid: DTXSID6023446
formula: C17H25N1
inchikey: JTJMJGYZQZDUJJ-UHFFFAOYSA-N
norman_susdat_id: NS00008732
pubchem_cid: 6468
smiles: C1CCN(CC1)C1(CCCCC1)c1ccccc1
inchi:
InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2


name: 4-(Bis(isopropyl)amino)-2,2-diphenylbutyronitrile
cas: 77-11-2
chemspiderid: 59550
dtxsid: DTXSID90227805
formula: C22H28N2
inchikey: VNZNXSQQHNCELU-UHFFFAOYSA-N
norman_susdat_id: NS00037881
pubchem_cid: 66163
smiles: CC(C)N(CCC(C#N)(c1ccccc1)c1ccccc1)C(C)C
inchi:
InChI=1S/C22H28N2/c1-18(2)24(19(3)4)16-15-22(17-23,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,18-19H,15-16H2,1-4H3


name: Proheptazine
cas: 77-14-5
formula: C17H25NO2
inchikey: ZXWAUWBYASJEOE-UHFFFAOYSA-N
norman_susdat_id: NS00041006
pubchem_cid: 60969
smiles: O=C(OC1(C=2C=CC=CC2)CCCN(C)CC1C)CC
inchi:
InChI=1/C17H25NO2/c1-4-16(19)20-17(15-9-6-5-7-10-15)11-8-12-18(3)13-14(17)2/h5-7,9-10,14H,4,8,11-13H2,1-3H3


name: Ethoheptazine
cas: 77-15-6
chebiid: CHEBI:135074
chemspiderid: 6225
dtxsid: DTXSID7023017
formula: C16H23N1O2
inchikey: WGJHHMKQBWSQIY-UHFFFAOYNA-N
norman_susdat_id: NS00037883
pubchem_cid: NA
smiles: OC(=O)CC(O)(CC(=O)O)C(=O)O.CCOC(=O)C1(CCCN(C)CC1)c1ccccc1
inchi:
InChI=1S/C16H23NO2/c1-3-19-15(18)16(14-8-5-4-6-9-14)10-7-12-17(2)13-11-16/h4-6,8-9H,3,7,10-13H2,1-2H3/t16-/m1/s1


name: Dicyclomine
cas: 77-19-0
chebiid: CHEBI:4514
chemspiderid: 2934
dtxsid: DTXSID1022926
formula: C19H35N1O2
inchikey: CURUTKGFNZGFSE-UHFFFAOYSA-N
norman_susdat_id: NS00005175
pubchem_cid: 3042
smiles: CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1
inchi:
InChI=1S/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3


name: Caramiphen
cas: 77-22-5
chebiid: CHEBI:135204
chemspiderid: 6228
dtxsid: DTXSID0022729
formula: C18H27N1O2
inchikey: OFAIGZWCDGNZGT-UHFFFAOYSA-N
norman_susdat_id: NS00002057
pubchem_cid: 6472
smiles: CCN(CC)CCOC(=O)C1(CCCC1)c1ccccc1
inchi:
InChI=1S/C18H27NO2/c1-3-19(4-2)14-15-21-17(20)18(12-8-9-13-18)16-10-6-5-7-11-16/h5-7,10-11H,3-4,8-9,12-15H2,1-2H3


name: Carbetapentane
cas: 77-23-6
chebiid: CHEBI:94484
chemspiderid: 2464
dtxsid: DTXSID9022734
formula: C20H31N1O3
inchikey: CFJMRBQWBDQYMK-UHFFFAOYSA-N
norman_susdat_id: NS00006529
pubchem_cid: 2562
smiles: CCN(CC)CCOCCOC(=O)C1(CCCC1)c1ccccc1
inchi:
InChI=1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3


name: Butalbital
cas: 77-26-9
chebiid: CHEBI:102524
chemspiderid: 2387
dtxsid: DTXSID6022711
formula: C11H16N2O3
inchikey: UZVHFVZFNXBMQJ-UHFFFAOYSA-N
norman_susdat_id: NS00010392
pubchem_cid: 2481
smiles: CC(C)CC1(C(=O)NC(=O)NC1=O)CC=C
inchi:
InChI=1S/C11H16N2O3/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)


name: Thiamylal
cas: 77-27-0
chebiid: CHEBI:9536
chemspiderid: 2297298
dtxsid: DTXSID3048441
formula: C12H18N2O2S1
inchikey: XLOMZPUITCYLMJ-UHFFFAOYSA-N
norman_susdat_id: NS00009546
pubchem_cid: 3032285
smiles: CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O
inchi:
InChI=1S/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)


name: Chlorthalidone
cas: 77-36-1
chebiid: CHEBI:3654
chemspiderid: 2631
dtxsid: DTXSID4022812
formula: C14H11Cl1N2O4S1
inchikey: JIVPVXMEBJLZRO-UHFFFAOYSA-N
norman_susdat_id: NS00000540
pubchem_cid: NA
smiles: O=S(=O)(N)c1c(Cl)ccc(c1)C2(O)c3ccccc3C(=O)N2
inchi:
InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)


name: Procyclidine
cas: 77-37-2
chebiid: CHEBI:8448
chemspiderid: 4750
dtxsid: DTXSID2023515
formula: C19H29N1O1
inchikey: WYDUSKDSKCASEF-UHFFFAOYSA-N
norman_susdat_id: NS00001753
pubchem_cid: 4919
smiles: OC(CCN1CCCC1)(C1CCCCC1)c1ccccc1
inchi:
InChI=1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2


name: Chlorphenoxamide
cas: 77-38-3
chebiid: CHEBI:135288
chemspiderid: 6230
dtxsid: DTXSID5022805
formula: C18H22Cl1N1O1
inchikey: KKHPNPMTPORSQE-UHFFFAOYSA-N
norman_susdat_id: NS00008539
pubchem_cid: 6475
smiles: CN(C)CCOC(C)(c1ccccc1)c1ccc(Cl)cc1
inchi:
InChI=1S/C18H22ClNO/c1-18(21-14-13-20(2)3,15-7-5-4-6-8-15)16-9-11-17(19)12-10-16/h4-12H,13-14H2,1-3H3


name: Cycrimine
cas: 77-39-4
chebiid: CHEBI:59692
formula: C19H29NO
inchikey: SWRUZBWLEWHWRI-UHFFFAOYSA-N
norman_susdat_id: NS00041059
pubchem_cid: 2911
smiles: OC(C=1C=CC=CC1)(CCN2CCCCC2)C3CCCC3
inchi:
InChI=1/C19H29NO/c21-19(18-11-5-6-12-18,17-9-3-1-4-10-17)13-16-20-14-7-2-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2


name: 4,4'-Sulfonylbisacetanilide
cas: 77-46-3
chebiid: CHEBI:139474
chemspiderid: 6232
dtxsid: DTXSID1021295
formula: C16H16N2O4S1
inchikey: AMTPYFGPPVFBBI-UHFFFAOYSA-N
norman_susdat_id: NS00021352
pubchem_cid: 6477
smiles: CC(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(NC(=O)C)cc1
inchi:
InChI=1S/C16H16N2O4S/c1-11(19)17-13-3-7-15(8-4-13)23(21,22)16-9-5-14(6-10-16)18-12(2)20/h3-10H,1-2H3,(H,17,19)(H,18,20)


name: Ursolic acid
cas: 77-52-1
chebiid: CHEBI:9908
chemspiderid: 58472
dtxsid: DTXSID70883221
formula: C30H48O3
inchikey: WCGUUGGRBIKTOS-GPOJBZKASA-N
norman_susdat_id: NS00006443
pubchem_cid: 64945
inchi:
InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1

smiles:
C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O


name: Cedryl acetate
cas: 77-54-3
chebiid: CHEBI:172505
chemspiderid: 209770
dtxsid: DTXSID4047204
formula: C17H28O2
inchikey: HQKQRXZEXPXXIG-DTWJZALFSA-N
norman_susdat_id: NS00012087
pubchem_cid: 240121
smiles: C[C@@H]1CC[C@H]2C(C)(C)C3CC12CCC3(C)OC(C)=O
inchi:
InChI=1S/C17H28O2/c1-11-6-7-13-15(3,4)14-10-17(11,13)9-8-16(14,5)19-12(2)18/h11,13-14H,6-10H2,1-5H3/t11-,13+,14-,16-,17+/m1/s1


name: Dibutyltin dilaurate
cas: 77-58-7
dtxsid: DTXSID6024961
formula: C32H64O4Sn
inchikey: UKLDJPRMSDWDSL-UHFFFAOYSA-L
norman_susdat_id: NS00074336
smiles: CCCCCCCCCCCC(=O)O[Sn](CCCC)(CCCC)OC(=O)CCCCCCCCCCC
inchi:
InChI=1S/2C12H24O2.2C4H9.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12(13)14;2*1-3-4-2;/h2*2-11H2,1H3,(H,13,14);2*1,3-4H2,2H3;/q;;;;+2/p-2


name: 2,2'-Methanediylbis[4-methyl-6-(1-methylcyclohexyl)phenol]
cas: 77-62-3
chemspiderid: 6241
dtxsid: DTXSID3052517
formula: C29H40O2
inchikey: PHXLONCQBNATSL-UHFFFAOYSA-N
norman_susdat_id: NS00019750
pubchem_cid: 6486
smiles: Cc1cc(c(O)c(Cc2cc(C)cc(c2O)C2(C)CCCCC2)c1)C1(C)CCCCC1
inchi:
InChI=1S/C29H40O2/c1-20-15-22(26(30)24(17-20)28(3)11-7-5-8-12-28)19-23-16-21(2)18-25(27(23)31)29(4)13-9-6-10-14-29/h15-18,30-31H,5-14,19H2,1-4H3


name: 2,4,6,8-tetramethyl-2,4,6,8-tetraphenylcyclotetrasiloxane
cas: 77-63-4
dtxsid: DTXSID0058809
formula: C28H32O4Si4
inchikey: IRVZFACCNZRHSJ-UHFFFAOYSA-N
norman_susdat_id: NS00041099
pubchem_cid: 6487
smiles: O1[Si](O[Si](O[Si](O[Si]1(C=2C=CC=CC2)C)(C=3C=CC=CC3)C)(C=4C=CC=CC4)C)(C=5C=CC=CC5)C
inchi:
InChI=1/C28H32O4Si4/c1-33(25-17-9-5-10-18-25)29-34(2,26-19-11-6-12-20-26)31-36(4,28-23-15-8-16-24-28)32-35(3,30-33)27-21-13-7-14-22-27/h5-24H,1-4H3


name: Hexaphenyldistannathiane
cas: 77-80-5
dtxsid: DTXSID1075355
formula: C36H30SSn2
inchikey: NTCQOKPUDSWFJF-UHFFFAOYSA-N
norman_susdat_id: NS00041101
pubchem_cid: 16682926
smiles: S([Sn](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3)[Sn](C=4C=CC=CC4)(C=5C=CC=CC5)C=6C=CC=CC6
inchi:
InChI=1/6C6H5.S.2Sn/c6*1-2-4-6-5-3-1;;;/h6*1-5H;;;/rC36H30SSn2/c1-7-19-31(20-8-1)38(32-21-9-2-10-22-32,33-23-11-3-12-24-33)37-39(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36/h1-30H


name: Acetyl tributyl citrate
cas: 77-90-7
chebiid: CHEBI:168067
chemspiderid: 6259
dtxsid: DTXSID2026446
formula: C20H34O8
inchikey: QZCLKYGREBVARF-UHFFFAOYSA-N
norman_susdat_id: NS00010307
pubchem_cid: 6505
smiles: CCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)OC(=O)C
inchi:
InChI=1S/C20H34O8/c1-5-8-11-25-17(22)14-20(28-16(4)21,19(24)27-13-10-7-3)15-18(23)26-12-9-6-2/h5-15H2,1-4H3


name: Choline dihydrogen citrate
cas: 77-91-8
formula: C6H7O7.C5H14NO
inchikey: WRPUOFKIGGWQIJ-UHFFFAOYSA-K
norman_susdat_id: NS00078811
smiles: C[N+](C)(C)CCO.OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-]
inchi:
InChI=1/C6H8O7.C5H14NO/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-6(2,3)4-5-7/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);7H,4-5H2,1-3H3/q;+1/p-3


name: Tributyl citrate
cas: 77-94-1
chebiid: CHEBI:176825
chemspiderid: 6261
dtxsid: DTXSID5051442
formula: C18H32O7
inchikey: ZFOZVQLOBQUTQQ-UHFFFAOYSA-N
norman_susdat_id: NS00009811
pubchem_cid: 6507
smiles: CCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC
inchi:
InChI=1S/C18H32O7/c1-4-7-10-23-15(19)13-18(22,17(21)25-12-9-6-3)14-16(20)24-11-8-5-2/h22H,4-14H2,1-3H3


name: Crotoxyphos
cas: 7700-17-6
chebiid: CHEBI:82110
chemspiderid: 4522061
dtxsid: DTXSID6037514
formula: C14H19O6P1
inchikey: XXXSILNSXNPGKG-ZHACJKMWSA-N
norman_susdat_id: NS00003447
pubchem_cid: 5371578
smiles: COP(=O)(OC)OC(C)=CC(=O)OC(C)c1ccccc1
inchi:
InChI=1S/C14H19O6P/c1-11(20-21(16,17-3)18-4)10-14(15)19-12(2)13-8-6-5-7-9-13/h5-10,12H,1-4H3/b11-10+


cas: 77001-54-8
formula: C18H19N3O3
inchikey: RAAIJYFEUBHAPK-UHFFFAOYSA-N
norman_susdat_id: NS00058222
pubchem_cid: 3018690
smiles: N#CC=1C(=O)N(C(=O)C(=CC2=CC=C(C=C2)N(C)C)C1C)CCO
name:
5-[[4-(dimethylamino)phenyl]methylene]-1,2,5,6-tetrahydro-1-(2-hydroxyethyl)-4-methyl-2,6-dioxonicotinonitrile

inchi:
InChI=1/C18H19N3O3/c1-12-15(10-13-4-6-14(7-5-13)20(2)3)17(23)21(8-9-22)18(24)16(12)11-19/h4-7,10,22H,8-9H2,1-3H3


cas: 77001-81-1
chemspiderid: 21163168
dtxsid: DTXSID50227821
formula: C36H48N2O16
inchikey: DBGWIQIRISZFSA-UHFFFAOYSA-N
norman_susdat_id: NS00037870
pubchem_cid: 44152892
smiles: C=CC(=O)OCC(COC(=O)NCCCCCCNC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C
name:
3-((1-Oxoallyl)oxy)-2,2-bis(((1-oxoallyl)oxy)methyl)propyl 10,16-dioxo-13,13-bis(((1-oxoallyl)oxy)methyl)-11,15-dioxa-2,9-diazaoctadec-17-enoate

inchi:
InChI=1S/C36H48N2O16/c1-7-27(39)47-19-35(20-48-28(40)8-2,21-49-29(41)9-3)25-53-33(45)37-17-15-13-14-16-18-38-34(46)54-26-36(22-50-30(42)10-4,23-51-31(43)11-5)24-52-32(44)12-6/h7-12H,1-6,13-26H2,(H,37,45)(H,38,46)


name: 5,10-dioxo-5H,10H-diimidazo[1,5-a:1',5'-d]pyrazine-1,6-dicarboxylic acid
cas: 77015-05-5
dtxsid: DTXSID60227832
formula: C10H4N4O6
inchikey: QLKMAJLWDKHCKY-UHFFFAOYSA-N
norman_susdat_id: NS00058677
pubchem_cid: 4281403
smiles: O=C(O)C=1N=CN2C(=O)C3=C(N=CN3C(=O)C12)C(=O)O
inchi:
InChI=1/C10H4N4O6/c15-7-6-4(10(19)20)12-2-14(6)8(16)5-3(9(17)18)11-1-13(5)7/h1-2H,(H,17,18)(H,19,20)


name: 16Î±,17,21-trihydroxypregna-1,4,9(11)-triene-3,20-dione 21-acetate
cas: 77017-20-0
chemspiderid: 10000184
formula: C23H28O6
inchikey: LUROGHOZLOFASD-UHFFFAOYSA-N
norman_susdat_id: NS00007119
pubchem_cid: 13190178
smiles: CC(=O)OCC(=O)C1(O)C(O)CC2C3CCC4=CC(=O)C=CC4(C)C3=CCC12C
inchi:
InChI=1S/C23H28O6/c1-13(24)29-12-20(27)23(28)19(26)11-18-16-5-4-14-10-15(25)6-8-21(14,2)17(16)7-9-22(18,23)3/h6-8,10,16,18-19,26,28H,4-5,9,11-12H2,1-3H3


cas: 7702-01-4
formula: C16H29N2O5
inchikey: IJOBQWAGGNHDEV-UHFFFAOYSA-N
norman_susdat_id: NS00044037
pubchem_cid: 82173
smiles: [Na+].[Na+].[OH-].O=C(O)COCC[N+]1(C(=NCC1)CCCCCCC)CC(=O)O
name:
Disodium 1-[2-(carboxymethoxy)ethyl]-1-(carboxymethyl)-2-heptyl-4,5-dihydro-1H-imidazolium hydroxide

inchi:
InChI=1/C16H28N2O5.2Na.H2O/c1-2-3-4-5-6-7-14-17-8-9-18(14,12-15(19)20)10-11-23-13-16(21)22;;;/h2-13H2,1H3,(H-,19,20,21,22);;;1H2/q;2*+1;


name: 2-chloro-10-[3-(1H-imidazol-1-yl)propionyl]-10H-phenothiazine 5,5-dioxide monohydrochloride
cas: 77020-84-9
dtxsid: DTXSID60227837
formula: C18H14ClN3O3S
inchikey: JEYJZINCKIRDQF-UHFFFAOYSA-N
norman_susdat_id: NS00058691
pubchem_cid: 25090814
smiles: Cl.O=C(N1C=2C=CC=CC2S(=O)(=O)C3=CC=C(Cl)C=C31)CCN4C=NC=C4
inchi:
InChI=1/C18H14ClN3O3S.ClH/c19-13-5-6-17-15(11-13)22(18(23)7-9-21-10-8-20-12-21)14-3-1-2-4-16(14)26(17,24)25;/h1-6,8,10-12H,7,9H2;1H


name: Methanaminium perfluorononanoate
cas: 77032-23-6
dtxsid: DTXSID30896978
formula: C10H6F17NO2
inchikey: FSUJDXLPCVFUHZ-UHFFFAOYSA-N
norman_susdat_id: NS00110143
smiles: C[NH3+].[O-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C9HF17O2.CH5N/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26;1-2/h(H,27,28);2H2,1H3


name: Heptadecafluorononanoic acid--N-methylmethanamine (1/1)
cas: 77032-24-7
dtxsid: DTXSID60895611
formula: C11H8F17NO2
inchikey: ILPCKBJXJCYDKK-UHFFFAOYSA-N
norman_susdat_id: NS00111060
smiles: CNC.OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C9HF17O2.C2H7N/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26;1-3-2/h(H,27,28);3H,1-2H3


name: Heptadecafluorononanoic acid--N-ethylethanamine (1/1)
cas: 77032-27-0
dtxsid: DTXSID30895608
formula: C13H12F17NO2
inchikey: YBTYKNCRSZAEHX-UHFFFAOYSA-N
norman_susdat_id: NS00110048
smiles: CCNCC.OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C9HF17O2.C4H11N/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26;1-3-5-4-2/h(H,27,28);5H,3-4H2,1-2H3


name: Sulfur
cas: 7704-34-9
chemspiderid: NA
dtxsid: DTXSID9034941
formula: C18H17N3O2S4
inchikey: MXSXORMVOPGRGM-UHFFFAOYSA-N
norman_susdat_id: NS00008452
pubchem_cid: NA
smiles: CC(C)(C)N(Sc1nc2ccccc2s1)Sc1nc2ccc(O)c(O)c2s1
inchi:
InChI=1S/C18H17N3O2S4/c1-18(2,3)21(26-16-19-10-6-4-5-7-13(10)24-16)27-17-20-11-8-9-12(22)14(23)15(11)25-17/h4-9,22-23H,1-3H3


name: Erythromycin thiocyanate
cas: 7704-67-8
dtxsid: DTXSID50858755
inchikey: ULGZDMOVFRHVEP-UHFFFAOYSA-N
norman_susdat_id: NS00076487
pubchem_cid: 3255
inchi:
InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3

smiles:
CCC1C(C)(O)C(O)C(C)C(=O)C(C)CC(C)(O)C(OC2C(O)C(N(C)C)CC(C)O2)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(=O)O1


name: Sodium N-[2-[(2-hydroxyethyl)(1-oxotetradecyl)amino]ethyl]glycinate
cas: 77056-22-5
dtxsid: DTXSID40227855
formula: C20H40N2O4
inchikey: RANURSONAAGRAI-UHFFFAOYSA-M
norman_susdat_id: NS00059641
pubchem_cid: 44153425
smiles: [Na+].O=C([O-])CNCCN(C(=O)CCCCCCCCCCCCC)CCO
inchi:
InChI=1/C20H40N2O4.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(24)22(16-17-23)15-14-21-18-20(25)26;/h21,23H,2-18H2,1H3,(H,25,26);/q;+1/p-1


name: Disodium N-(carboxylatomethyl)-N-[2-[(2-hydroxyethyl)(1-oxotetradecyl)amino]ethyl]glycinate
cas: 77056-23-6
dtxsid: DTXSID60998338
formula: C22H42N2O6
inchikey: HDNGRHMQJWWQPL-UHFFFAOYSA-L
norman_susdat_id: NS00059642
pubchem_cid: 19746991
smiles: [Na+].[Na+].O=C([O-])CN(CC(=O)[O-])CCN(C(=O)CCCCCCCCCCCCC)CCO
inchi:
InChI=1/C22H42N2O6.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(26)24(16-17-25)15-14-23(18-21(27)28)19-22(29)30;;/h25H,2-19H2,1H3,(H,27,28)(H,29,30);;/q;2*+1/p-2


name: 6-Amino-7-bromonaphth(2,3-c)acridine-5,8,14(13H)-trione
cas: 77061-50-8
chemspiderid: 21163172
dtxsid: DTXSID80227859
formula: C21H11Br1N2O3
inchikey: CGUVQSVASMLCTI-UHFFFAOYSA-N
norman_susdat_id: NS00037877
pubchem_cid: 44150358
smiles: Nc1c(Br)c2c([nH]c3ccccc3c2=O)c2c1C(=O)c1ccccc1C2=O
inchi:
InChI=1S/C21H11BrN2O3/c22-16-15-18(24-12-8-4-3-7-11(12)21(15)27)14-13(17(16)23)19(25)9-5-1-2-6-10(9)20(14)26/h1-8H,23H2,(H,24,27)


cas: 77061-56-4
formula: C12H19NO3
norman_susdat_id: NS00101472
name:
Poly(oxy-1,2-ethanediyl), .alpha.-hydro-.omega.-hydroxy-, ether with [[bis(2-hydroxymethylethyl)amino]methyl]methylphenol (3:1)


name: Sodium 4-(oxophenylacetyl)toluene-a-sulphonate
cas: 77076-13-2
dtxsid: DTXSID10227867
formula: C15H12O5S
inchikey: OYEBZHRMMBILPE-UHFFFAOYSA-M
norman_susdat_id: NS00058692
pubchem_cid: 44146277
smiles: [Na+].O=C(C(=O)C1=CC=C(C=C1)CS(=O)(=O)[O-])C=2C=CC=CC2
inchi:
InChI=1/C15H12O5S.Na/c16-14(12-4-2-1-3-5-12)15(17)13-8-6-11(7-9-13)10-21(18,19)20;/h1-9H,10H2,(H,18,19,20);/q;+1/p-1


name: Dizocilpine
cas: 77086-21-6
chebiid: CHEBI:34725
dtxsid: DTXSID3048447
formula: C16H15N
inchikey: LBOJYSIDWZQNJS-CVEARBPZSA-N
norman_susdat_id: NS00076277
smiles: C[C@]12N[C@H](CC3=C1C=CC=C3)C1=C2C=CC=C1
inchi:
InChI=1S/C16H15N/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16/h2-9,15,17H,10H2,1H3/t15-,16+/m1/s1


name: N-(2-hydroxyethyl)-N-[2-(stearoylamino)ethyl]stearamide
cas: 7709-17-3
formula: C40H80N2O3
inchikey: BUXIQCHPJNBMRH-UHFFFAOYSA-N
norman_susdat_id: NS00081088
smiles: CCCCCCCCCCCCCCCCCC(=O)NCCN(CCO)C(=O)CCCCCCCCCCCCCCCCC
inchi:
InChI=1/C40H80N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(44)41-35-36-42(37-38-43)40(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43H,3-38H2,1-2H3,(H,41,44)


cas: 77093-20-0
formula: C26H18ClN7O15S4
inchikey: NYBKROPZNMIFME-UHFFFAOYSA-N
norman_susdat_id: NS00058694
pubchem_cid: 172657
name:
2-[[4-chloro-6-[[8-hydroxy-3,6-disulpho-7-[(2-sulphophenyl)azo]-1-naphthyl]amino]-1,3,5-triazin-2-yl]amino]-5-sulphobenzoic acid

inchi:
InChI=1/C26H18ClN7O15S4/c27-24-30-25(28-15-6-5-12(50(38,39)40)9-14(15)23(36)37)32-26(31-24)29-17-10-13(51(41,42)43)7-11-8-19(53(47,48)49)21(22(35)20(11)17)34-33-16-3-1-2-4-18(16)52(44,45)46/h1-10,35H,(H,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H2,28,29,30,31,32)

smiles:
O=C(O)C1=CC(=CC=C1NC2=NC(Cl)=NC(=N2)NC3=CC(=CC=4C=C(C(N=NC=5C=CC=CC5S(=O)(=O)O)=C(O)C43)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O


cas: 77098-07-8
dtxsid: DTXSID1029049
norman_susdat_id: NS00113391
name:
1,2-Benzenedicarboxylic acid, 3,4,5,6-tetrabromo-, mixed esters with diethylene glycol and propylene glycol


name: 1-tetradecylquinolinium bromide
cas: 77101-52-1
dtxsid: DTXSID50998362
formula: C23H36N
inchikey: GDQXERXKBRZTRU-UHFFFAOYSA-M
norman_susdat_id: NS00059645
pubchem_cid: 16205321
smiles: [Br-].C=1C=CC2=C(C1)C=CC=[N+]2CCCCCCCCCCCCCC
inchi:
InChI=1/C23H36N.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-15-20-24-21-16-18-22-17-13-14-19-23(22)24;/h13-14,16-19,21H,2-12,15,20H2,1H3;1H/q+1;/p-1


name: (3a,16a)-eburnamenin-14(15H)-one phosphate
cas: 77117-62-5
formula: C19H22N2O.xH3O4P
inchikey: RVHMKJRPCKDXCS-VOMIJIAVSA-N
norman_susdat_id: NS00089927
smiles: CC[C@@]12CCCN3CCc4c([C@H]13)n(C(=O)C2)c5ccccc45.OP(=O)(O)O
inchi:
InChI=1/C19H22N2O.H3O4P/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20;1-5(2,3)4/h3-4,6-7,18H,2,5,8-12H2,1H3;(H3,1,2,3,4)


name: N-[3-chloro-4-[(4-hydroxy[1,1'-biphenyl]-3-yl)azo]phenyl]acetamide
cas: 77154-16-6
formula: C20H16ClN3O2
inchikey: RUOWZMURTIZENY-UHFFFAOYSA-N
norman_susdat_id: NS00059669
pubchem_cid: 136055759
smiles: O=C(NC1=CC=C(N=NC=2C=C(C=CC2O)C=3C=CC=CC3)C(Cl)=C1)C
inchi:
InChI=1/C20H16ClN3O2/c1-13(25)22-16-8-9-18(17(21)12-16)23-24-19-11-15(7-10-20(19)26)14-5-3-2-4-6-14/h2-12,26H,1H3,(H,22,25)


name: 2-furanylmethyl 4-[(1-butyl-5-cyano-1,6-dihydro-2-hydroxy-4-methyl-6-oxopyridin-3-yl)azo]benzoate
cas: 77154-18-8
formula: C23H22N4O5
inchikey: WDNKKPQJSOBJHL-UHFFFAOYSA-N
norman_susdat_id: NS00058739
pubchem_cid: NA
smiles: N#CC=1C(=O)N(C(O)=C(N=NC2=CC=C(C=C2)C(=O)OCC=3OC=CC3)C1C)CCCC
inchi:
InChI=1/C23H22N4O5/c1-3-4-11-27-21(28)19(13-24)15(2)20(22(27)29)26-25-17-9-7-16(8-10-17)23(30)32-14-18-6-5-12-31-18/h5-10,12,29H,3-4,11,14H2,1-2H3


name: Lead(4+) stearate
cas: 7717-46-6
formula: C18H36O2.1/4Pb
inchikey: KHOUMDSZRIBMDR-UHFFFAOYSA-J
norman_susdat_id: NS00080733
inchi:
InChI=1/4C18H36O2.Pb/c4*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h4*2-17H2,1H3,(H,19,20);/q;;;;+4/p-4

smiles:
[Pb+4].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-]


name: Croconazole
cas: 77175-51-0
chebiid: CHEBI:3920
chemspiderid: 2777
dtxsid: DTXSID6058475
formula: C18H15Cl1N2O1
inchikey: WHPAGCJNPTUGGD-UHFFFAOYSA-N
norman_susdat_id: NS00007407
pubchem_cid: 2880
smiles: Clc1cccc(COc2ccccc2C(=C)n2ccnc2)c1
inchi:
InChI=1S/C18H15ClN2O/c1-14(21-10-9-20-13-21)17-7-2-3-8-18(17)22-12-15-5-4-6-16(19)11-15/h2-11,13H,1,12H2


name: Sorivudine
cas: 77181-69-2
chebiid: CHEBI:32152
dtxsid: DTXSID90860998
formula: C11H13BrN2O6
inchikey: GCQYYIHYQMVWLT-HQNLTJAPSA-N
norman_susdat_id: NS00069168
pubchem_cid: 5282192
smiles: O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1/C=C/Br
inchi:
InChI=1S/C11H13BrN2O6/c12-2-1-5-3-14(11(19)13-9(5)18)10-8(17)7(16)6(4-15)20-10/h1-3,6-8,10,15-17H,4H2,(H,13,18,19)/b2-1+/t6-,7-,8+,10-/m1/s1


name: 2,6-bis(2-ethylhexyl)cyclohexan-1-ol
cas: 77189-04-9
dtxsid: DTXSID50998443
formula: C22H44O
inchikey: MEVPWSGMRKHLRE-UHFFFAOYSA-N
norman_susdat_id: NS00059670
pubchem_cid: 3018701
smiles: OC1C(CCCC1CC(CC)CCCC)CC(CC)CCCC
inchi:
InChI=1/C22H44O/c1-5-9-12-18(7-3)16-20-14-11-15-21(22(20)23)17-19(8-4)13-10-6-2/h18-23H,5-17H2,1-4H3


name: Nefiracetam
cas: 77191-36-7
chebiid: CHEBI:135004
dtxsid: DTXSID2020923
formula: C14H18N2O2
inchikey: NGHTXZCKLWZPGK-UHFFFAOYSA-N
norman_susdat_id: NS00068094
pubchem_cid: 71157
smiles: Cc1cccc(C)c1NC(=O)CN1CCCC1=O
inchi:
InChI=1S/C14H18N2O2/c1-10-5-3-6-11(2)14(10)15-12(17)9-16-8-4-7-13(16)18/h3,5-6H,4,7-9H2,1-2H3,(H,15,17)


name: Zinc bis(nonylphenolate)
cas: 77194-15-1
formula: C15H24O.1/2Zn
inchikey: KEWUWYORWGALNZ-UHFFFAOYSA-L
norman_susdat_id: NS00089943
smiles: [Zn+2].CCCCCCCCCc1ccccc1[O-].CCCCCCCCCc2ccccc2[O-]
inchi:
InChI=1/2C15H24O.Zn/c2*1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)16;/h2*9-10,12-13,16H,2-8,11H2,1H3;/q;;+2/p-2


name: 2-ethylhexyl 4-(2,4-dichlorophenoxy)butyrate
cas: 7720-36-7
dtxsid: DTXSID50274219
formula: C18H26Cl2O3
inchikey: HHWWAFPHDKZSKB-UHFFFAOYSA-N
norman_susdat_id: NS00044707
pubchem_cid: 111028
smiles: O=C(OCC(CC)CCCC)CCCOC1=CC=C(Cl)C=C1Cl
inchi:
InChI=1/C18H26Cl2O3/c1-3-5-7-14(4-2)13-23-18(21)8-6-11-22-17-10-9-15(19)12-16(17)20/h9-10,12,14H,3-8,11,13H2,1-2H3


name: Acifluorfen, ethyl ester
cas: 77207-01-3
chemspiderid: 138107
dtxsid: DTXSID1058476
formula: C16H11Cl1F3N1O5
inchikey: ZXYLZOBDCIFSPF-UHFFFAOYSA-N
norman_susdat_id: NS00037890
pubchem_cid: 156888
smiles: CCOC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+](=O)[O-]
inchi:
InChI=1S/C16H11ClF3NO5/c1-2-25-15(22)11-8-10(4-5-13(11)21(23)24)26-14-6-3-9(7-12(14)17)16(18,19)20/h3-8H,2H2,1H3


name: Ammonium linoleate
cas: 7721-14-4
formula: C18H32O2.H3N
inchikey: KQLYFVFFPVJGRM-NBTZWHCOSA-N
norman_susdat_id: NS00081091
smiles: [NH4+].CCCCC\C=C/C\C=C/CCCCCCCC(=O)[O-]
inchi:
InChI=1/C18H32O2.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);1H3


name: Copper (9Z,12Z)-octadeca-9,12-dienoate
cas: 7721-15-5
formula: C18H32O2.xCu
inchikey: CXGHLNDIGXESIH-GRVYQHKQSA-L
norman_susdat_id: NS00080735
smiles: [Cu+2].[O-]C(=O)CCCCCCC/C=C\C/C=C\CCCCC.[O-]C(=O)CCCCCCC/C=C\C/C=C\CCCCC
inchi:
InChI=1/2C18H32O2.Cu/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);/q;;+2/p-2


name: N-Demethylchlordiazepoxide
cas: 7722-15-8
chemspiderid: 10441296
dtxsid: DTXSID10227968
formula: C15H12Cl1N3O1
inchikey: LNLMGKOHYYEWMY-UHFFFAOYSA-N
norman_susdat_id: NS00006240
pubchem_cid: NA
smiles: Clc1ccc2NC(=N)CN(=O)=C(c3ccccc3)c2c1
inchi:
InChI=1S/C15H12ClN3O/c16-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)19(20)9-14(17)18-13/h1-8H,9H2,(H2,17,18)


name: Oleyl dihydrogen phosphate
cas: 7722-71-6
formula: C18H37O4P
inchikey: MEESPVWIOBCLJW-KTKRTIGZSA-N
norman_susdat_id: NS00081334
smiles: OP(=O)(O)OCCCCCCCC/C=C\CCCCCCCC
inchi:
InChI=1/C18H37O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21/h9-10H,2-8,11-18H2,1H3,(H2,19,20,21)


name: Benzene-1,3,5-triyltris[(2-ethylaziridin-1-yl)methanone]
cas: 7722-73-8
chemspiderid: 86637
dtxsid: DTXSID3052513
formula: C21H27N3O3
inchikey: WTGFSHHTVSYGMF-UHFFFAOYNA-N
norman_susdat_id: NS00037893
pubchem_cid: NA
smiles: CCC1CN1C(=O)c1cc(cc(c1)C(=O)N1CC1CC)C(=O)N1CC1CC
inchi:
InChI=1S/C21H27N3O3/c1-4-16-10-22(16)19(25)13-7-14(20(26)23-11-17(23)5-2)9-15(8-13)21(27)24-12-18(24)6-3/h7-9,16-18H,4-6,10-12H2,1-3H3/t16-,17-,18+,22+,23+,24+/m1/s1


name: a-[4-(phenethyl)phenyl]-1H-imidazol-1-ethanol monohydrochloride
cas: 77234-90-3
dtxsid: DTXSID00998478
formula: C19H20N2O
inchikey: RBDNRYIXZOBPMV-UHFFFAOYSA-N
norman_susdat_id: NS00058255
pubchem_cid: 53626
smiles: Cl.OC(C1=CC=C(C=C1)CCC=2C=CC=CC2)CN3C=NC=C3
inchi:
InChI=1/C19H20N2O.ClH/c22-19(14-21-13-12-20-15-21)18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16;/h1-5,8-13,15,19,22H,6-7,14H2;1H


name: 2-Naphthalenesulfonic acid, 6-[(4-methylphenyl)amino]-
cas: 7724-15-4
chemspiderid: 74161
dtxsid: DTXSID2064781
formula: C17H15N1O3S1
inchikey: VTRBOZNMGVDGHY-UHFFFAOYSA-N
norman_susdat_id: NS00037895
pubchem_cid: 82178
smiles: Cc1ccc(Nc2cc3ccc(cc3cc2)S(=O)(=O)[O-])cc1
inchi:
InChI=1S/C17H15NO3S/c1-12-2-6-15(7-3-12)18-16-8-4-14-11-17(22(19,20)21)9-5-13(14)10-16/h2-11,18H,1H3,(H,19,20,21)


name: Riboprine
cas: 7724-76-7
chebiid: CHEBI:62881
chemspiderid: 22815
dtxsid: DTXSID1057828
formula: C15H21N5O4
inchikey: USVMJSALORZVDV-SDBHATRESA-N
norman_susdat_id: NS00037896
pubchem_cid: 24405
smiles: CC(=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C
inchi:
InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1


name: 2,3-Dihydroxybenzoylserine
cas: 7724-78-9
chebiid: CHEBI:17455
dtxsid: DTXSID00227977
formula: C10H11NO6
inchikey: VDTYHTVHFIIEIL-LURJTMIESA-N
norman_susdat_id: NS00068431
pubchem_cid: 151483
smiles: O=C(N[C@@H](CO)C(=O)O)c1cccc(O)c1O
inchi:
InChI=1S/C10H11NO6/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17)/t6-/m0/s1


name: 2,2'-(methylimino)bisethyl bis(phenylcarbamate)
cas: 77253-52-2
dtxsid: DTXSID20868427
formula: C19H23N3O4
inchikey: QAELNKAIYQBRDJ-UHFFFAOYSA-N
norman_susdat_id: NS00058740
pubchem_cid: 166492
smiles: O=C(OCCN(C)CCOC(=O)NC=1C=CC=CC1)NC=2C=CC=CC2
inchi:
InChI=1/C19H23N3O4/c1-22(12-14-25-18(23)20-16-8-4-2-5-9-16)13-15-26-19(24)21-17-10-6-3-7-11-17/h2-11H,12-15H2,1H3,(H,20,23)(H,21,24)


name: Cholest-5-en-3ß-yl valerate
cas: 7726-03-6
dtxsid: DTXSID90998503
formula: C32H54O2
inchikey: RWTQCZGAMKTBRV-PTHRTHQKSA-N
norman_susdat_id: NS00045259
pubchem_cid: 111329
smiles: O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)CCCC
inchi:
InChI=1/C32H54O2/c1-7-8-12-30(33)34-25-17-19-31(5)24(21-25)13-14-26-28-16-15-27(23(4)11-9-10-22(2)3)32(28,6)20-18-29(26)31/h13,22-23,25-29H,7-12,14-21H2,1-6H3


name: Dimethyl 1,1'-methylenebis(5-oxo-L-prolinate)
cas: 77269-11-5
chemspiderid: 21163187
dtxsid: DTXSID20228002
formula: C13H18N2O6
inchikey: FGHVLJZWMVYKTE-IUCAKERBSA-N
norman_susdat_id: NS00037905
pubchem_cid: 12634844
smiles: COC(=O)C1CCC(=O)N1CN1C(CCC1=O)C(=O)OC
inchi:
InChI=1S/C13H18N2O6/c1-20-12(18)8-3-5-10(16)14(8)7-15-9(13(19)21-2)4-6-11(15)17/h8-9H,3-7H2,1-2H3/t8-,9-/m1/s1


name: Phenol, 4,4',4'',4'''-(1,2-ethanediylidene)tetrakis-
cas: 7727-33-5
chemspiderid: 74163
dtxsid: DTXSID2064785
formula: C26H22O4
inchikey: HDPBBNNDDQOWPJ-UHFFFAOYSA-N
norman_susdat_id: NS00037906
pubchem_cid: 82180
smiles: Oc1ccc(cc1)C(C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccc(O)cc1
inchi:
InChI=1S/C26H22O4/c27-21-9-1-17(2-10-21)25(18-3-11-22(28)12-4-18)26(19-5-13-23(29)14-6-19)20-7-15-24(30)16-8-20/h1-16,25-30H


name: tert-butyl aminoacetate, compound with N-(phenylsulphonyl)benzenesulphonamide (1:1)
cas: 77284-30-1
formula: C12H11NO4S2.C6H13NO2
inchikey: WIPAHPZWEOFTRC-UHFFFAOYSA-N
norman_susdat_id: NS00089281
smiles: CC(C)(C)OC(=O)CN.O=S(=O)(NS(=O)(=O)c1ccccc1)c2ccccc2
inchi:
InChI=1/C12H11NO4S2.C6H13NO2/c14-18(15,11-7-3-1-4-8-11)13-19(16,17)12-9-5-2-6-10-12;1-6(2,3)9-5(8)4-7/h1-10,13H;4,7H2,1-3H3


name: Estra-1,3,5(10)-triene-3,17ß-diol diheptanoate
cas: 7732-97-0
formula: C32H48O4
inchikey: OVAHZPTYWMWNKO-CAHAWPIUSA-N
norman_susdat_id: NS00044496
pubchem_cid: 165688
smiles: O=C(OC1=CC=C2C(=C1)CCC3C2CCC4(C)C(OC(=O)CCCCCC)CCC34)CCCCCC
inchi:
InChI=1/C32H48O4/c1-4-6-8-10-12-30(33)35-24-15-17-25-23(22-24)14-16-27-26(25)20-21-32(3)28(27)18-19-29(32)36-31(34)13-11-9-7-5-2/h15,17,22,26-29H,4-14,16,18-21H2,1-3H3


cas: 77326-93-3
chemspiderid: 138224
dtxsid: DTXSID90893327
formula: C26H36N2O4
inchikey: CAAKRPRWCVWYAO-UHFFFAOYSA-N
norman_susdat_id: NS00006545
pubchem_cid: 157039
smiles: COc1cc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)ccc1O
name:
2-(3,4-dimethoxyphenyl)-5-{[2-(4-hydroxy-3-methoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile

inchi:
InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28(3)15-12-20-8-10-22(29)24(16-20)31-5/h8-11,16-17,19,29H,7,12-15H2,1-6H3


name: Monomenthyl succinate, (-)-
cas: 77341-67-4
chemspiderid: 69896
dtxsid: DTXSID10228071
formula: C14H24O4
inchikey: BLILOGGUTRWFNI-GRYCIOLGSA-N
norman_susdat_id: NS00022775
pubchem_cid: 11219061
smiles: CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CCC(=O)O
inchi:
InChI=1S/C14H24O4/c1-9(2)11-5-4-10(3)8-12(11)18-14(17)7-6-13(15)16/h9-12H,4-8H2,1-3H3,(H,15,16)/t10-,11+,12-/m1/s1


name: Ceftiolene
cas: 77360-52-2
chebiid: CHEBI:140116
chemspiderid: 5020599
formula: C20H18N8O8S3
inchikey: WJXAHFZIHLTPFR-JLRJEBFFSA-N
norman_susdat_id: NS00011586
pubchem_cid: 6537430
smiles: CO/N=C(/c1csc(n1)N)C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)/C=C/Sc4n[nH]c(=O)c(=O)n4CC=O)C(=O)O
inchi:
InChI=1S/C20H18N8O8S3/c1-36-26-10(9-7-39-19(21)22-9)13(30)23-11-15(32)28-12(18(34)35)8(6-38-17(11)28)2-5-37-20-25-24-14(31)16(33)27(20)3-4-29/h2,4-5,7,11,17H,3,6H2,1H3,(H2,21,22)(H,23,30)(H,24,31)(H,34,35)/b5-2+,26-10-/t11-,17-/m1/s1


cas: 77365-26-5
formula: C24H18ClN7O10S3
inchikey: JTQUSZACCUVZLO-UHFFFAOYSA-N
norman_susdat_id: NS00089832
smiles: Nc1nc(nc(Cl)n1)N(C)c4cc5cc(c(N=Nc3ccc2c(cccc2c3S(O)(=O)=O)S(O)(=O)=O)c(O)c5cc4)S(O)(=O)=O
name:
2-[[6-[(4-amino-6-chloro-1,3,5-triazin-2-yl)methylamino]-1-hydroxy-3-sulpho-2-naphthyl]azo]naphthalene-1,5-disulphonic acid

inchi:
InChI=1/C24H18ClN7O10S3/c1-32(24-28-22(25)27-23(26)29-24)12-5-6-13-11(9-12)10-18(44(37,38)39)19(20(13)33)31-30-16-8-7-14-15(21(16)45(40,41)42)3-2-4-17(14)43(34,35)36/h2-10,33H,1H3,(H,34,35,36)(H,37,38,39)(H,40,41,42)(H2,26,27,28,29)


cas: 77365-64-1
dtxsid: DTXSID1072848
formula: C31H24ClN7O19S6
inchikey: GCFAQSYBSUQUPL-UHFFFAOYSA-I
norman_susdat_id: NS00058035
pubchem_cid: NA
name:
1,5-Naphthalenedisulfonic acid, 2-[[8-[[4-chloro-6-[[3-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3,6-disulfo-2-naphthalenyl]azo]-, pentasodium salt

inchi:
InChI=1/C31H24ClN7O19S6.5Na/c32-29-35-30(33-16-3-1-4-17(13-16)59(41,42)10-9-58-64(55,56)57)37-31(36-29)34-22-14-18(60(43,44)45)11-15-12-24(62(49,50)51)26(27(40)25(15)22)39-38-21-8-7-19-20(28(21)63(52,53)54)5-2-6-23(19)61(46,47)48;;;;;/h1-8,11-14,40H,9-10H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H2,33,34,35,36,37);;;;;/q;5*+1/p-5

smiles:
[Na+].[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])OCCS(=O)(=O)C=1C=CC=C(C1)NC2=NC(Cl)=NC(=N2)NC3=CC(=CC4=CC(=C(N=NC5=CC=C6C(C=CC=C6S(=O)(=O)[O-])=C5S(=O)(=O)[O-])C(O)=C43)S(=O)(=O)[O-])S(=O)(=O)[O-]


name: Androsta-1,4-diene-3,11,17-trione
cas: 7738-93-4
chemspiderid: 99890
dtxsid: DTXSID70228097
formula: C19H22O3
inchikey: RZACPWSZIQKVDY-IRIMSJTPSA-N
norman_susdat_id: NS00037915
pubchem_cid: 111330
smiles: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O
inchi:
InChI=1S/C19H22O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h7-9,13-14,17H,3-6,10H2,1-2H3/t13-,14-,17+,18-,19-/m0/s1


name: 1,2-bis[4-(1,1-dimethylethyl)phenyl]-2-hydroxyethan-1-one
cas: 77387-64-5
dtxsid: DTXSID70998602
formula: C22H28O2
inchikey: RPEDYDVPZFYPOZ-UHFFFAOYSA-N
norman_susdat_id: NS00058036
pubchem_cid: 2846914
smiles: O=C(C1=CC=C(C=C1)C(C)(C)C)C(O)C2=CC=C(C=C2)C(C)(C)C
inchi:
InChI=1/C22H28O2/c1-21(2,3)17-11-7-15(8-12-17)19(23)20(24)16-9-13-18(14-10-16)22(4,5)6/h7-14,19,23H,1-6H3


name: N,N,N-Triethyldecan-1-aminium heptadecafluorooctane-1-sulfonate
cas: 773895-92-4
dtxsid: DTXSID50895928
formula: C24H36F17NO3S
inchikey: KARHZRMEDSJNIM-UHFFFAOYSA-M
norman_susdat_id: NS00110745
smiles: CCCCCCCCCC[N+](CC)(CC)CC.[O-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C16H36N.C8HF17O3S/c1-5-9-10-11-12-13-14-15-16-17(6-2,7-3)8-4;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h5-16H2,1-4H3;(H,26,27,28)/q+1;/p-1


name: Potassium octadecyl sulphate
cas: 7739-61-9
formula: C18H38O4S.K
inchikey: PFMVLFSAAABWQD-UHFFFAOYSA-M
norman_susdat_id: NS00081665
smiles: [K+].CCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-]
inchi:
InChI=1/C18H38O4S.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;/h2-18H2,1H3,(H,19,20,21);/q;+1/p-1


name: 4-[(2-chloro-4,6-dinitrophenyl)azo]-N-(3-methoxypropyl)naphthalen-1-amine
cas: 77390-62-6
formula: C20H20ClN5O5
inchikey: IQKJPKBMASFCGS-UHFFFAOYSA-N
norman_susdat_id: NS00058053
pubchem_cid: 3018715
smiles: O=[N+]([O-])C1=CC(Cl)=C(N=NC2=CC=C(NCCCOC)C=3C=CC=CC23)C(=C1)[N+](=O)[O-]
inchi:
InChI=1/C20H18ClN5O5/c1-31-10-4-9-22-17-7-8-18(15-6-3-2-5-14(15)17)23-24-20-16(21)11-13(25(27)28)12-19(20)26(29)30/h2-3,5-8,11-12,22H,4,9-10H2,1H3


name: Paraherquamide A
cas: 77392-58-6
chemspiderid: 9246198
formula: C28H35N3O5
inchikey: UVZZDDLIOJPDKX-UHFFFAOYSA-N
norman_susdat_id: NS00040637
pubchem_cid: 156934
smiles: CN1C(=O)C23CC4C(C)(C)C5(CC14CN2CCC3(C)O)C(=O)Nc1c5ccc2OC(C)(C)C=COc12
inchi:
InChI=1S/C28H35N3O5/c1-23(2)10-12-35-20-17(36-23)8-7-16-19(20)29-21(32)27(16)14-26-15-31-11-9-25(5,34)28(31,22(33)30(26)6)13-18(26)24(27,3)4/h7-8,10,12,18,34H,9,11,13-15H2,1-6H3,(H,29,32)


name: 5-[(9,10-dihydro-9,10-dioxo-1-anthryl)azo]-1,2-dihydro-6-hydroxy-4-methyl-2-oxonicotinonitrile
cas: 77394-54-8
formula: C21H12N4O4
inchikey: UNFDCAWXTCNGKH-UHFFFAOYSA-N
norman_susdat_id: NS00058054
pubchem_cid: 3018716
smiles: N#CC=1C(=O)NC(O)=C(N=NC2=CC=CC=3C(=O)C=4C=CC=CC4C(=O)C23)C1C
inchi:
InChI=1/C21H12N4O4/c1-10-14(9-22)20(28)23-21(29)17(10)25-24-15-8-4-7-13-16(15)19(27)12-6-3-2-5-11(12)18(13)26/h2-8H,1H3,(H2,23,28,29)


name: 4,5-dihydro-5-oxo-4-[(3-phosphonophenyl)azo]-1-(4-sulphophenyl)-1H-pyrazole-3-carboxylic acid
cas: 77394-55-9
formula: C16H13N4O9PS
inchikey: UFOWHPDKJWPTMS-UHFFFAOYSA-N
norman_susdat_id: NS00058523
pubchem_cid: 109527
smiles: O=C(O)C1=NN(C(=O)C1N=NC2=CC=CC(=C2)P(=O)(O)O)C3=CC=C(C=C3)S(=O)(=O)O
inchi:
InChI=1/C16H13N4O9PS/c21-15-13(18-17-9-2-1-3-11(8-9)30(24,25)26)14(16(22)23)19-20(15)10-4-6-12(7-5-10)31(27,28)29/h1-8,13H,(H,22,23)(H2,24,25,26)(H,27,28,29)


name: Barbituric acid, 5-allyl-5-(cyclohex-2-en-1-yl)-
cas: 77409-34-8
chemspiderid: 484551
formula: C13H16N2O3
inchikey: YFWVSIWIHQPDKV-UHFFFAOYSA-N
norman_susdat_id: NS00113980
pubchem_cid: 557395
smiles: O=C(NC(C1(CC=C)C2C=CCCC2)=O)NC1=O
inchi:
InChI=1S/C13H16N2O3/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17/h2,4,6,9H,1,3,5,7-8H2,(H2,14,15,16,17,18)


cas: 77411-70-2
formula: C18H14Cl2O4.C8H11N
inchikey: WQAAIALFRWKTEZ-GMUIIQOCSA-N
norman_susdat_id: NS00089196
smiles: CC([NH3+])c1ccccc1.C[C@@]2(Cc3cc(OCC(=O)[O-])c(Cl)c(Cl)c3C2=O)c4ccccc4
name:
a-methylbenzylammonium (R)-[(6,7-dichloro-2,3-dihydro-2-methyl-1-oxo-2-phenyl-1H-inden-5-yl)oxy]acetate

inchi:
InChI=1/C18H14Cl2O4.C8H11N/c1-18(11-5-3-2-4-6-11)8-10-7-12(24-9-13(21)22)15(19)16(20)14(10)17(18)23;1-7(9)8-5-3-2-4-6-8/h2-7H,8-9H2,1H3,(H,21,22);2-7H,9H2,1H3


name: Benzoic acid, 3,5-bis(acetylamino)-
cas: 7743-39-7
chemspiderid: 44859
dtxsid: DTXSID2064789
formula: C11H12N2O4
inchikey: GEDTXYBZWNEYAB-UHFFFAOYSA-N
norman_susdat_id: NS00007340
pubchem_cid: 49351
smiles: CC(=O)Nc1cc(NC(C)=O)cc(c1)C(O)=O
inchi:
InChI=1S/C11H12N2O4/c1-6(14)12-9-3-8(11(16)17)4-10(5-9)13-7(2)15/h3-5H,1-2H3,(H,12,14)(H,13,15)(H,16,17)


cas: 7743-96-6
dtxsid: DTXSID10998641
formula: C30H43FO9
inchikey: AXUFUYKLWKUANP-QMZFSIOOSA-N
norman_susdat_id: NS00045245
pubchem_cid: 111331
smiles: O=C1C=CC2(C(=C1)CCC3C4CC(C)C(O)(C(=O)COC(=O)COCCOCCOCC)C4(C)CC(O)C32F)C
name:
9-fluoro-11ß,17-dihydroxy-16a-methyl-3,20-dioxopregna-1,4-dien-21-yl 2-[2-(2-ethoxyethoxy)ethoxy]acetate

inchi:
InChI=1/C30H43FO9/c1-5-37-10-11-38-12-13-39-18-26(35)40-17-25(34)30(36)19(2)14-23-22-7-6-20-15-21(32)8-9-27(20,3)29(22,31)24(33)16-28(23,30)4/h8-9,15,19,22-24,33,36H,5-7,10-14,16-18H2,1-4H3


name: (Z)-N-(aminoiminomethyl)-9-octadecenamide
cas: 77440-06-3
formula: C19H37N3O
inchikey: LQOKVZCMNWWTOK-KTKRTIGZSA-N
norman_susdat_id: NS00058455
pubchem_cid: NA
smiles: O=C(NC(=N)N)CCCCCCCC=CCCCCCCCC
inchi:
InChI=1/C19H37N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(23)22-19(20)21/h9-10H,2-8,11-17H2,1H3,(H4,20,21,22,23)


name: N-amidinohexadecan-1-amide
cas: 77440-12-1
dtxsid: DTXSID00998650
formula: C17H35N3O
inchikey: FZRXCLHQDTTZPN-UHFFFAOYSA-N
norman_susdat_id: NS00058456
pubchem_cid: NA
smiles: O=C(NC(=N)N)CCCCCCCCCCCCCCC
inchi:
InChI=1/C17H35N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(21)20-17(18)19/h2-15H2,1H3,(H4,18,19,20,21)


name: 6,6'-(Decane-1,10-diyl)bis(1,3,5-triazine-2,4-diamine)
cas: 77442-84-3
chemspiderid: 14827650
dtxsid: DTXSID10228152
formula: C16H28N10
inchikey: NJMHCYOBRBPKCZ-UHFFFAOYSA-N
norman_susdat_id: NS00037918
pubchem_cid: 14574148
smiles: Nc1nc(CCCCCCCCCCc2nc(N)nc(N)n2)nc(N)n1
inchi:
InChI=1S/C16H28N10/c17-13-21-11(22-14(18)25-13)9-7-5-3-1-2-4-6-8-10-12-23-15(19)26-16(20)24-12/h1-10H2,(H4,17,18,21,22,25)(H4,19,20,23,24,26)


name: 5'-Hydroxypiroxicam
cas: 77459-78-0
chebiid: CHEBI:175413
chemspiderid: 4589354
dtxsid: DTXSID50228171
formula: C15H13N3O5S1
inchikey: CCKOORANQAQKKV-UHFFFAOYSA-N
norman_susdat_id: NS00040599
pubchem_cid: 54676301
smiles: CN1C(C(=O)Nc2ccc(O)cn2)=C(O)c2ccccc2S1(=O)=O
inchi:
InChI=1S/C15H13N3O5S/c1-18-13(15(21)17-12-7-6-9(19)8-16-12)14(20)10-4-2-3-5-11(10)24(18,22)23/h2-8,19-20H,1H3,(H,16,17,21)


name: 10-Nitrolinoleic acid
cas: 774603-04-2
chebiid: CHEBI:34125
formula: C18H31NO4
inchikey: LELVHAQTWXTCLY-XYWKCAQWSA-N
norman_susdat_id: NS00096491
smiles: CCCCC/C=CC/C(=CCCCCCCCC(=O)O)/[N+](=O)[O-]
inchi:
InChI=1S/C18H31NO4/c1-2-3-4-5-8-11-14-17(19(22)23)15-12-9-6-7-10-13-16-18(20)21/h8,11,15H,2-7,9-10,12-14,16H2,1H3,(H,20,21)/b11-8-,17-15+


name: Pipequaline
cas: 77472-98-1
dtxsid: DTXSID20228183
formula: C22H24N2
inchikey: AMEWZCMTSIONOX-UHFFFAOYSA-N
norman_susdat_id: NS00068475
smiles: c1ccc(-c2cc(CCC3CCNCC3)c3ccccc3n2)cc1
inchi:
InChI=1S/C22H24N2/c1-2-6-18(7-3-1)22-16-19(11-10-17-12-14-23-15-13-17)20-8-4-5-9-21(20)24-22/h1-9,16-17,23H,10-15H2


name: Guanidinoethylmercaptosuccinic acid
cas: 77482-44-1
dtxsid: DTXSID90868439
formula: C7H13N3O4S
inchikey: VKVCLXDFOQQABP-BYPYZUCNSA-N
norman_susdat_id: NS00069004
pubchem_cid: 446018
smiles: N=C(N)NCCS[C@@H](CC(=O)O)C(=O)O
inchi:
InChI=1S/C7H13N3O4S/c8-7(9)10-1-2-15-4(6(13)14)3-5(11)12/h4H,1-3H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m0/s1


name: Ethyl 5-[4-[(4,6-dichlorobenzothiazol-2-yl)azo]phenyl]-9-oxo-2,8,10-trioxa-5-azadodecanoate
cas: 77486-75-0
formula: C23H24Cl2N4O6S
inchikey: LQUPOQYOLNTQLZ-UHFFFAOYSA-N
norman_susdat_id: NS00059488
pubchem_cid: 44152475
smiles: O=C(OCC)OCCN(C1=CC=C(N=NC2=NC=3C(Cl)=CC(Cl)=CC3S2)C=C1)CCOC(=O)OCC
inchi:
InChI=1/C23H24Cl2N4O6S/c1-3-32-22(30)34-11-9-29(10-12-35-23(31)33-4-2)17-7-5-16(6-8-17)27-28-21-26-20-18(25)13-15(24)14-19(20)36-21/h5-8,13-14H,3-4,9-12H2,1-2H3


name: 2-amino-a-[[2-(diphenylmethoxy)-1,1-dimethyl-2-oxoethoxy]imino]thiazol-4-acetic acid
cas: 77497-47-3
formula: C22H21N3O5S
inchikey: BCIYLYBVFPCPST-UHFFFAOYSA-N
norman_susdat_id: NS00058458
pubchem_cid: 53674735
smiles: O=C(O)C(=NOC(C(=O)OC(C=1C=CC=CC1)C=2C=CC=CC2)(C)C)C=3N=C(SC3)N
inchi:
InChI=1/C22H21N3O5S/c1-22(2,30-25-17(19(26)27)16-13-31-21(23)24-16)20(28)29-18(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13,18H,1-2H3,(H2,23,24)(H,26,27)


name: Lactofen
cas: 77501-63-4
chemspiderid: 56077
dtxsid: DTXSID7024160
formula: C19H15Cl1F3N1O7
inchikey: CONWAEURSVPLRM-UHFFFAOYSA-N
norman_susdat_id: NS00002264
pubchem_cid: 62276
smiles: CCOC(=O)C(C)OC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+]([O-])=O
inchi:
InChI=1S/C19H15ClF3NO7/c1-3-29-17(25)10(2)30-18(26)13-9-12(5-6-15(13)24(27)28)31-16-7-4-11(8-14(16)20)19(21,22)23/h4-10H,3H2,1-2H3


name: Fluoroglycofen-ethyl
cas: 77501-90-7
chemspiderid: 48457
dtxsid: DTXSID0041983
formula: C18H13Cl1F3N1O7
inchikey: IPPAUTOBDWNELX-UHFFFAOYSA-N
norman_susdat_id: NS00001136
pubchem_cid: 53672
smiles: CCOC(=O)COC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+]([O-])=O
inchi:
InChI=1S/C18H13ClF3NO7/c1-2-28-16(24)9-29-17(25)12-8-11(4-5-14(12)23(26)27)30-15-6-3-10(7-13(15)19)18(20,21)22/h3-8H,2,9H2,1H3


name: Anecortave acetate
cas: 7753-60-8
chebiid: CHEBI:31215
chemspiderid: 99892
dtxsid: DTXSID5046805
formula: C23H30O5
inchikey: YUWPMEXLKGOSBF-GACAOOTBSA-N
norman_susdat_id: NS00037926
pubchem_cid: 111332
smiles: CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]12C
inchi:
InChI=1S/C23H30O5/c1-14(24)28-13-20(26)23(27)11-8-19-17-5-4-15-12-16(25)6-9-21(15,2)18(17)7-10-22(19,23)3/h7,12,17,19,27H,4-6,8-11,13H2,1-3H3/t17-,19+,21+,22+,23+/m1/s1


name: 2-[(4H-1,3-benzodioxin-6-ylmethylhydrazono)methyl]-1,3,3-trimethyl-3H-indolium methyl sulphate
cas: 77536-70-0
dtxsid: DTXSID70228239
formula: C21H24N3O2
inchikey: AUFGNIVTCFUDPJ-UHFFFAOYSA-M
norman_susdat_id: NS00059533
pubchem_cid: NA
smiles: O=S(=O)([O-])OC.N(=CC1=[N+](C=2C=CC=CC2C1(C)C)C)N(C3=CC=C4OCOCC4=C3)C
inchi:
InChI=1/C21H24N3O2.CH4O4S/c1-21(2)17-7-5-6-8-18(17)23(3)20(21)12-22-24(4)16-9-10-19-15(11-16)13-25-14-26-19;1-5-6(2,3)4/h5-12H,13-14H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1


name: 20-aminopregna-1,4-dien-3-one
cas: 77546-81-7
dtxsid: DTXSID80998754
formula: C21H31NO
inchikey: BQUZWOTWZGCUID-HWSYHKBZSA-N
norman_susdat_id: NS00058084
pubchem_cid: 12881429
smiles: O=C1C=CC2(C(=C1)CCC3C2CCC4(C)C(CCC34)C(N)C)C
inchi:
InChI=1/C21H31NO/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h8,10,12-13,16-19H,4-7,9,11,22H2,1-3H3


name: 6-chloro-3-(4-chlorophenyl)-2,4-bis(2-fluorophenyl)-3,4-dihydroquinazolin-4-ol
cas: 77549-03-2
dtxsid: DTXSID40998755
formula: C26H16Cl2F2N2O
inchikey: KCJCCFCUGCOEML-UHFFFAOYSA-N
norman_susdat_id: NS00058505
pubchem_cid: 3018729
smiles: FC=1C=CC=CC1C2=NC3=CC=C(Cl)C=C3C(O)(C=4C=CC=CC4F)N2C5=CC=C(Cl)C=C5
inchi:
InChI=1/C26H16Cl2F2N2O/c27-16-9-12-18(13-10-16)32-25(19-5-1-3-7-22(19)29)31-24-14-11-17(28)15-21(24)26(32,33)20-6-2-4-8-23(20)30/h1-15,33H


name: 6-chloro-2,4-bis(2-chlorophenyl)-3-(4-chlorophenyl)-3,4-dihydroquinazolin-4-ol
cas: 77549-04-3
dtxsid: DTXSID00998756
formula: C26H16Cl4N2O
inchikey: UGUCDYZEIOZSSC-UHFFFAOYSA-N
norman_susdat_id: NS00058506
pubchem_cid: 3018730
smiles: ClC1=CC=C(C=C1)N2C(=NC3=CC=C(Cl)C=C3C2(O)C=4C=CC=CC4Cl)C=5C=CC=CC5Cl
inchi:
InChI=1/C26H16Cl4N2O/c27-16-9-12-18(13-10-16)32-25(19-5-1-3-7-22(19)29)31-24-14-11-17(28)15-21(24)26(32,33)20-6-2-4-8-23(20)30/h1-15,33H


name: 2,4,6-Tribenzyl-1,3,5-trioxane
cas: 77550-10-8
chemspiderid: 10144027
dtxsid: DTXSID40228241
formula: C24H24O3
inchikey: ZHTQEDBVQSVWEN-UHFFFAOYSA-N
norman_susdat_id: NS00037927
pubchem_cid: 11970644
smiles: C(C1OC(Cc2ccccc2)OC(Cc2ccccc2)O1)c1ccccc1
inchi:
InChI=1S/C24H24O3/c1-4-10-19(11-5-1)16-22-25-23(17-20-12-6-2-7-13-20)27-24(26-22)18-21-14-8-3-9-15-21/h1-15,22-24H,16-18H2/t22-,23+,24-


name: Azaspirium
cas: 775517-13-0
chemspiderid: 64947
dtxsid: DTXSID00228242
formula: C22H24N1O5
inchikey: ADITXIOZDFZRAT-UHFFFAOYSA-N
norman_susdat_id: NS00040894
pubchem_cid: 71937
smiles: COc1c2ccoc2c(OC)c2oc3C(=C)C[N+]4(CCCCC4)Cc3c(=O)c12
inchi:
InChI=1S/C22H24NO5/c1-13-11-23(8-5-4-6-9-23)12-15-17(24)16-19(25-2)14-7-10-27-20(14)22(26-3)21(16)28-18(13)15/h7,10H,1,4-6,8-9,11-12H2,2-3H3/q+1


name: Mercury(2+) (9Z,12Z)-octadeca-9,12-dienoate
cas: 7756-49-2
formula: C18H32O2.1/2Hg
inchikey: ZIBXQMPQKFKWDT-GRVYQHKQSA-L
norman_susdat_id: NS00080988
smiles: [Hg+2].CCCCC\C=C/C\C=C/CCCCCCCC(=O)[O-].CCCCC\C=C/C\C=C/CCCCCCCC(=O)[O-]
inchi:
InChI=1/2C18H32O2.Hg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);/q;;+2/p-2


name: 1,3-dichloro-1,1,3,3-tetraphenyldisiloxane
cas: 7756-87-8
dtxsid: DTXSID6064791
formula: C24H20Cl2OSi2
inchikey: YQULWRCMYAXEAV-UHFFFAOYSA-N
norman_susdat_id: NS00044545
pubchem_cid: 82192
smiles: Cl[Si](O[Si](Cl)(C=1C=CC=CC1)C=2C=CC=CC2)(C=3C=CC=CC3)C=4C=CC=CC4
inchi:
InChI=1/C24H20Cl2OSi2/c25-28(21-13-5-1-6-14-21,22-15-7-2-8-16-22)27-29(26,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H


name: 1-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-one O-(phenylmethyl)oxime
cas: 77562-07-3
formula: C17H14Cl2N4O
inchikey: PFSFZMGHUUOHON-UHFFFAOYSA-N
norman_susdat_id: NS00058554
pubchem_cid: 54186882
smiles: ClC1=CC=C(C(Cl)=C1)C(=NOCC=2C=CC=CC2)CN3N=CN=C3
inchi:
InChI=1/C17H14Cl2N4O/c18-14-6-7-15(16(19)8-14)17(9-23-12-20-11-21-23)22-24-10-13-4-2-1-3-5-13/h1-8,11-12H,9-10H2


name: Sodium 2-pentadecyl-1H-benzimidazole-5-carboxylate
cas: 77582-39-9
dtxsid: DTXSID00998791
formula: C23H36N2O2
inchikey: OGLYYBPHNMDRHN-UHFFFAOYSA-M
norman_susdat_id: NS00058555
pubchem_cid: 3018732
smiles: [Na+].O=C([O-])C=1C=CC=2NC(=NC2C1)CCCCCCCCCCCCCCC
inchi:
InChI=1/C23H36N2O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-24-20-17-16-19(23(26)27)18-21(20)25-22;/h16-18H,2-15H2,1H3,(H,24,25)(H,26,27);/q;+1/p-1


name: 2-[2-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]phenoxy]-N-methylacetamide monohydrochloride
cas: 77590-95-5
dtxsid: DTXSID30998805
formula: C16H26N2O4
inchikey: CRYTUFSEASFGMP-UHFFFAOYSA-N
norman_susdat_id: NS00059534
pubchem_cid: 53698
smiles: Cl.O=C(NC)COC=1C=CC=CC1OCC(O)CNC(C)(C)C
inchi:
InChI=1/C16H26N2O4.ClH/c1-16(2,3)18-9-12(19)10-21-13-7-5-6-8-14(13)22-11-15(20)17-4;/h5-8,12,18-19H,9-11H2,1-4H3,(H,17,20);1H


name: 1-(2-chloro-5-nitrophenyl)-3-(3-hydroxypropyl)thiourea
cas: 77594-94-6
dtxsid: DTXSID70998809
formula: C10H13ClN3O3S
inchikey: FCAWDKNIWLFMLN-UHFFFAOYSA-N
norman_susdat_id: NS00058507
pubchem_cid: 3018734
smiles: O=[N+]([O-])C1=CC=C(Cl)C(=C1)NC(=S)NCCCO
inchi:
InChI=1/C10H12ClN3O3S/c11-8-3-2-7(14(16)17)6-9(8)13-10(18)12-4-1-5-15/h2-3,6,15H,1,4-5H2,(H2,12,13,18)


name: 5-Fluoro SDB-006
cas: 776086-02-2
chemspiderid: 30646773
formula: C21H23F1N2O1
inchikey: VFLXAWVAWXHMFB-UHFFFAOYSA-N
norman_susdat_id: NS00017669
pubchem_cid: 91936847
smiles: C1=CC=C(C=C1)CNC(=O)C2=CN(C3=CC=CC=C32)CCCCCF
inchi:
InChI=1S/C21H23FN2O/c22-13-7-2-8-14-24-16-19(18-11-5-6-12-20(18)24)21(25)23-15-17-9-3-1-4-10-17/h1,3-6,9-12,16H,2,7-8,13-15H2,(H,23,25)


name: Dermorphin
cas: 77614-16-5
dtxsid: DTXSID40228281
formula: C40H50N8O10
inchikey: FHZPGIUBXYVUOY-VWGYHWLBSA-N
norman_susdat_id: NS00096954
inchi:
InChI=1S/C40H50N8O10/c1-23(44-37(55)29(41)18-25-9-13-27(50)14-10-25)36(54)46-30(19-24-6-3-2-4-7-24)38(56)43-21-34(52)45-31(20-26-11-15-28(51)16-12-26)40(58)48-17-5-8-33(48)39(57)47-32(22-49)35(42)53/h2-4,6-7,9-16,23,29-33,49-51H,5,8,17-22,41H2,1H3,(H2,42,53)(H,43,56)(H,44,55)(H,45,52)(H,46,54)(H,47,57)/t23-,29+,30+,31+,32+,33+/m1/s1

smiles:
C[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)N)NC(=O)[C@H](CC4=CC=C(C=C4)O)N


name: Neosolaniol
cas: 77620-53-2
chemspiderid: 377526
formula: C19H26O8
inchikey: TVZHDVCTOCZDNE-TYCSSJOFSA-N
norman_susdat_id: NS00018322
pubchem_cid: 5458421
smiles: CC1=CC2C(CC1O)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C
inchi:
InChI=1S/C19H26O8/c1-9-5-13-18(6-12(9)22,7-24-10(2)20)17(4)15(26-11(3)21)14(23)16(27-13)19(17)8-25-19/h5,12-16,22-23H,6-8H2,1-4H3/t12-,13?,14+,15+,16+,17+,18+,19+/m0/s1


cas: 77620-64-5
dtxsid: DTXSID50405748
formula: C14H12F17NO3S
inchikey: HEAWIZXIWLKJKG-UHFFFAOYSA-N
norman_susdat_id: NS00110545
smiles: CCCN(CC1CO1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
name:
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-N-[(oxiran-2-yl)methyl]-N-propyloctane-1-sulfonamide

inchi:
InChI=1S/C14H12F17NO3S/c1-2-3-32(4-6-5-35-6)36(33,34)14(30,31)12(25,26)10(21,22)8(17,18)7(15,16)9(19,20)11(23,24)13(27,28)29/h6H,2-5H2,1H3


name: N2-Benzyl p-nitrophenyl N2-carboxy-L-(2-aminoglutaramate)
cas: 7763-16-8
chemspiderid: 3721463
dtxsid: DTXSID20228289
formula: C19H19N3O7
inchikey: KIVQPDPRDVIJDJ-INIZCTEOSA-N
norman_susdat_id: NS00037933
pubchem_cid: 111333
smiles: NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc(cc1)[N+](=O)[O-]
inchi:
InChI=1S/C19H19N3O7/c20-17(23)11-10-16(21-19(25)28-12-13-4-2-1-3-5-13)18(24)29-15-8-6-14(7-9-15)22(26)27/h1-9,16H,10-12H2,(H2,20,23)(H,21,25)/t16-/m0/s1


name: 5-dodecyl-2-hydroxybenzaldehyde oxime
cas: 77635-32-6
dtxsid: DTXSID5029558
formula: C19H31NO2
inchikey: UWGTVLYQSJNUFP-CAPFRKAQSA-N
norman_susdat_id: NS00058108
pubchem_cid: 135441937
smiles: ON=CC1=CC(=CC=C1O)CCCCCCCCCCCC
inchi:
InChI=1/C19H31NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-14-19(21)18(15-17)16-20-22/h13-16,21-22H,2-12H2,1H3


name: 2-ethyl-2-(hydroxymethyl)-1,3-propanediyl bis[(R)-12-hydroxyoleate]
cas: 77638-04-1
formula: C42H78O7
inchikey: IHIWAJQGQICZBG-CSOMOIBOSA-N
norman_susdat_id: NS00058109
pubchem_cid: 71300561
smiles: O=C(OCC(CO)(COC(=O)CCCCCCCC=CCC(O)CCCCCC)CC)CCCCCCCC=CCC(O)CCCCCC
inchi:
InChI=1/C42H78O7/c1-4-7-9-23-29-38(44)31-25-19-15-11-13-17-21-27-33-40(46)48-36-42(6-3,35-43)37-49-41(47)34-28-22-18-14-12-16-20-26-32-39(45)30-24-10-8-5-2/h19-20,25-26,38-39,43-45H,4-18,21-24,27-37H2,1-3H3


name: 1-(hydroxymethyl)ethane-1,2-diyl bis(2-propylvalerate)
cas: 77656-52-1
dtxsid: DTXSID50998867
formula: C19H36O5
inchikey: VRHHCIFJHPYESE-UHFFFAOYSA-N
norman_susdat_id: NS00058510
pubchem_cid: 44237276
smiles: O=C(OCC(OC(=O)C(CCC)CCC)CO)C(CCC)CCC
inchi:
InChI=1/C19H36O5/c1-5-9-15(10-6-2)18(21)23-14-17(13-20)24-19(22)16(11-7-3)12-8-4/h15-17,20H,5-14H2,1-4H3


name: 2-Hydroxypropane-1,3-diyl bis(2-propylvalerate)
cas: 77656-58-7
chemspiderid: 21163207
dtxsid: DTXSID20228300
formula: C19H36O5
inchikey: YNBUCIVBTUJAIT-UHFFFAOYSA-N
norman_susdat_id: NS00037937
pubchem_cid: 44151705
smiles: CCCC(CCC)C(=O)OCC(O)COC(=O)C(CCC)CCC
inchi:
InChI=1S/C19H36O5/c1-5-9-15(10-6-2)18(21)23-13-17(20)14-24-19(22)16(11-7-3)12-8-4/h15-17,20H,5-14H2,1-4H3


name: N-(6-Hydroxy-2-oxo-2,3,4,5-tetrahydropyridin-3-yl)-2-phenylethanimidic acid
cas: 77658-84-5
dtxsid: DTXSID00919683
formula: C13H14N2O3
inchikey: OQGRFQCUGLKSAV-JTQLQIEISA-N
norman_susdat_id: NS00068684
pubchem_cid: 56260
smiles: O=C1CC[C@H](NC(=O)Cc2ccccc2)C(=O)N1
inchi:
InChI=1S/C13H14N2O3/c16-11-7-6-10(13(18)15-11)14-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,17)(H,15,16,18)/t10-/m0/s1


name: 4-[4,5-dihydro-4-[(4-hydroxyphenyl)methylene]-3-methyl-5-oxo-1H-pyrazol-1-yl]benzoic acid
cas: 77666-73-0
dtxsid: DTXSID80998875
formula: C18H14N2O4
inchikey: JWHGXMAVIMEDSS-UHFFFAOYSA-N
norman_susdat_id: NS00058534
pubchem_cid: 726599
smiles: O=C(O)C1=CC=C(C=C1)N2N=C(C(=CC3=CC=C(O)C=C3)C2=O)C
inchi:
InChI=1/C18H14N2O4/c1-11-16(10-12-2-8-15(21)9-3-12)17(22)20(19-11)14-6-4-13(5-7-14)18(23)24/h2-10,21H,1H3,(H,23,24)


cas: 77680-31-0
formula: C19H37NO3
norman_susdat_id: NS00101211
name:
Poly(oxy-1,2-ethanediyl), .omega.-hydroxy-.omega.'-[(1-oxo-2-propenyl)oxy]-.alpha.,.alpha.'-[(dodecylimino)di-2,1-ethanediyl]bis-, potassium salt


name: (E,E)-1,5-Dideoxy-1,5-(hexa-2,4-dien-1-ylimino)-D-glucitol
cas: 77698-73-8
chemspiderid: 21163209
dtxsid: DTXSID60228324
formula: C12H21N1O4
inchikey: YRFCEEWIXYBDJU-DXQHKYRCSA-N
norman_susdat_id: NS00037945
pubchem_cid: 71300562
smiles: CC=CC=CCN1CC(O)C(O)C(O)C1CO
inchi:
InChI=1S/C12H21NO4/c1-2-3-4-5-6-13-7-10(15)12(17)11(16)9(13)8-14/h2-5,9-12,14-17H,6-8H2,1H3/b3-2-,5-4+/t9-,10-,11-,12+/m0/s1


name: 2-hydroxypropane-1,3-diyl dimyristate
cas: 7770-09-4
dtxsid: DTXSID30228331
formula: C31H60O5
inchikey: JADYBWICRJWGBW-UHFFFAOYSA-N
norman_susdat_id: NS00044591
pubchem_cid: 82201
smiles: O=C(OCC(O)COC(=O)CCCCCCCCCCCCC)CCCCCCCCCCCCC
inchi:
InChI=1/C31H60O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(33)35-27-29(32)28-36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h29,32H,3-28H2,1-2H3


name: Urea, N,N''-(methylenedi-4,1-phenylene)bis[N'-butyl-
cas: 77703-56-1
chemspiderid: 2812997
formula: C23H32N4O2
inchikey: YJKHKWZTQFMCKD-UHFFFAOYSA-N
norman_susdat_id: NS00019751
pubchem_cid: 3576105
smiles: CCCCNC(=O)Nc1ccc(cc1)Cc2ccc(cc2)NC(=O)NCCCC
inchi:
InChI=1S/C23H32N4O2/c1-3-5-15-24-22(28)26-20-11-7-18(8-12-20)17-19-9-13-21(14-10-19)27-23(29)25-16-6-4-2/h7-14H,3-6,15-17H2,1-2H3,(H2,24,26,28)(H2,25,27,29)


name: Diethylstilbestrol dimethyl ether
cas: 7773-34-4
chebiid: CHEBI:34701
chemspiderid: 22891
dtxsid: DTXSID4022494
formula: C20H24O2
inchikey: VQOAQMIKPYNCMV-FMQUCBEESA-N
norman_susdat_id: NS00037946
pubchem_cid: 3032539
smiles: CC/C(=C(/CC)c1ccc(OC)cc1)/c1ccc(OC)cc1
inchi:
InChI=1S/C20H24O2/c1-5-19(15-7-11-17(21-3)12-8-15)20(6-2)16-9-13-18(22-4)14-10-16/h7-14H,5-6H2,1-4H3/b20-19+


name: 1-Hexadecylpyridinium
cas: 7773-52-6
chebiid: CHEBI:32914
chemspiderid: 2582
dtxsid: DTXSID8047979
formula: C21H38N1
inchikey: NEUSVAOJNUQRTM-UHFFFAOYSA-N
norman_susdat_id: NS00006048
pubchem_cid: 2683
smiles: CCCCCCCCCCCCCCCC[n+]1ccccc1
inchi:
InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1


name: palytoxin
cas: 77734-91-9
chebiid: CHEBI:146207
dtxsid: DTXSID90423027
formula: C129H223N3O54
inchikey: CWODDUGJZSCNGB-HQNRRURTSA-N
norman_susdat_id: NS00075613
inchi:
InChI=1S/C129H223N3O54/c1-62(29-33-81(143)108(158)103(153)68(7)47-93-111(161)117(167)110(160)91(180-93)36-35-76(138)82(144)51-73-50-74-53-92(178-73)90(177-74)38-37-89-85(147)52-75(61-130)179-89)23-20-28-78(140)105(155)77(139)26-18-13-16-25-70(135)48-94-112(162)118(168)113(163)97(181-94)55-84(146)83(145)54-95-107(157)87(149)57-96(182-95)106(156)80(142)34-32-69(134)31-30-65(4)88(150)60-129(176)125(174)123(173)115(165)99(184-129)49-71(136)24-15-10-9-11-19-40-128-59-64(3)58-127(8,186-128)100(185-128)44-63(2)22-14-12-17-27-79(141)109(159)116(166)120(170)122(172)124-121(171)119(169)114(164)98(183-124)56-86(148)102(152)66(5)45-72(137)46-67(6)104(154)126(175)132-42-39-101(151)131-41-21-43-133/h13,16,18,20,23,25,30-31,35-36,39,42,45,63-65,67-100,102-125,133-150,152-174,176H,1,9-12,14-15,17,19,21-22,24,26-29,32-34,37-38,40-41,43-44,46-61,130H2,2-8H3,(H,131,151)(H,132,175)/b18-13+,23-20-,25-16-,31-30+,36-35-,42-39+,66-45+/t63-,64-,65-,67+,68+,69+,70+,71-,72-,73-,74+,75-,76+,77+,78+,79+,80+,81-,82+,83+,84+,85+,86-,87+,88-,89+,90+,91+,92-,93+,94-,95+,96-,97+,98+,99+,100+,102+,103+,104-,105-,106+,107-,108+,109-,110+,111-,112-,113+,114-,115-,116-,117-,118+,119+,120+,121-,122-,123+,124-,125+,127+,128-,129-/m0/s1

smiles:
[H][C@]1(C[C@@H](O)[C@H](O)[C@@H](C[C@@H](O)[C@H](O)C[C@H]2O[C@@H](C[C@H](O)C=C/C=C/C[C@@H](O)[C@H](O)[C@H](O)CC=C/C(=C)CC[C@H](O)[C@@H](O)[C@H](O)[C@H](C)C[C@H]3O[C@H](C=C/[C@@H](O)[C@H](O)C[C@@H]4C[C@@H]5C[C@H](O4)[C@@H](CC[C@H]4O[C@H](CN)C[C@H]4O)O5)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)O1)[C@H](O)[C@H](O)CC[C@H](O)C=C[C@H](C)[C@@H](O)C[C@]1(O)O[C@H](C[C@@H](O)CCCCCCC[C@@]23C[C@@H](C)C[C@@](C)(O2)[C@@H](C[C@@H](C)CCCCC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@]2([H])O[C@H](C[C@H](O)[C@H](O)C(C)=C[C@H](O)C[C@@H](C)[C@H](O)C(=O)NC=CC(=O)NCCCO)[C@H](O)[C@@H](O)[C@@H]2O)O3)[C@H](O)[C@@H](O)[C@H]1O


cas: 77737-19-0
formula: C23H25N2S2.C7H7O3S
inchikey: SLSUKXBQBDQRTK-UHFFFAOYSA-M
norman_susdat_id: NS00089228
smiles: [O-]S(=O)(=O)c1ccc(C)cc1.CC[n+]3c4ccccc4sc3C=C(CC)C=C2Sc1ccccc1N2CC
name:
3-ethyl-2-[2-[(3-ethyl-3H-benzothiazol-2-ylidene)methyl]but-1-enyl]benzothiazolium p-toluenesulphonate

inchi:
InChI=1/C23H25N2S2.C7H8O3S/c1-4-17(15-22-24(5-2)18-11-7-9-13-20(18)26-22)16-23-25(6-3)19-12-8-10-14-21(19)27-23;1-6-2-4-7(5-3-6)11(8,9)10/h7-16H,4-6H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1


name: Tin oleate
cas: 7774-76-7
formula: C18H34O2.xSn
inchikey: TUGZGUKCEOAJAG-UJUIXPSJSA-J
norman_susdat_id: NS00081412
inchi:
InChI=1/4C18H34O2.Sn/c4*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h4*9-10H,2-8,11-17H2,1H3,(H,19,20);/q;;;;+4/p-4

smiles:
[Sn+4].CCCCCCCC\C=C/CCCCCCCC(=O)[O-].CCCCCCCC\C=C/CCCCCCCC(=O)[O-].CCCCCCCC\C=C/CCCCCCCC(=O)[O-].CCCCCCCC\C=C/CCCCCCCC(=O)[O-]


cas: 77743-24-9
inchikey: WJQHVFYLANFCGN-XMPLBSTNSA-J
norman_susdat_id: NS00078447
smiles: c1ccc(cc1)C23/N=N/c4cc5ccc4C(=O)O[Cu-3]26(Oc7c(cc(cc7N=N3)S(=O)(=O)O6)N)OS5(=O)=O.[Na+].[Na+].[Na+]
name:
trisodium [2-[[α-[(3-amino-2-hydroxy-5-sulphophenyl)azo]benzyl]azo]-4-sulphobenzoato(5-)]cuprate(3-)


name: Triisotridecyl phosphite
cas: 77745-66-5
chemspiderid: NA
dtxsid: DTXSID20228365
formula: C39H81O3P1
inchikey: IVINYWARLXOTLP-UHFFFAOYSA-N
norman_susdat_id: NS00003326
pubchem_cid: 22630279
smiles: CC(C)CCCCCCCCCCOP(OCCCCCCCCCCC(C)C)OCCCCCCCCCCC(C)C
inchi:
InChI=1S/C39H81O3P/c1-37(2)31-25-19-13-7-10-16-22-28-34-40-43(41-35-29-23-17-11-8-14-20-26-32-38(3)4)42-36-30-24-18-12-9-15-21-27-33-39(5)6/h37-39H,7-36H2,1-6H3


name: Sodium 1,4-bis(1-isobutyl-3-methylbutyl) sulphonatosuccinate
cas: 7775-05-5
dtxsid: DTXSID10998944
formula: C22H42O7S
inchikey: JFVJDRMZGMJXCL-UHFFFAOYSA-M
norman_susdat_id: NS00045306
pubchem_cid: 111031
smiles: [Na+].O=C(OC(CC(C)C)CC(C)C)CC(C(=O)OC(CC(C)C)CC(C)C)S(=O)(=O)[O-]
inchi:
InChI=1/C22H42O7S.Na/c1-14(2)9-18(10-15(3)4)28-21(23)13-20(30(25,26)27)22(24)29-19(11-16(5)6)12-17(7)8;/h14-20H,9-13H2,1-8H3,(H,25,26,27);/q;+1/p-1


name: TRIISOSTEARYL CITRATE
cas: 7775-50-0
chemspiderid: 22901
formula: C60H116O7
inchikey: UKBHVNMEMHTWQO-UHFFFAOYSA-N
norman_susdat_id: NS00014175
pubchem_cid: 24493
smiles: CCCCCCCCCCCCCCCCCCOC(=O)CC(O)(CC(=O)OCCCCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCCCCC
inchi:
InChI=1S/C60H116O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-65-57(61)55-60(64,59(63)67-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-58(62)66-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h64H,4-56H2,1-3H3


name: Phenyl(tridecafluorohexyl)iodanium trifluoromethanesulfonate
cas: 77758-84-0
chemspiderid: 15114847
dtxsid: DTXSID10608258
formula: C12H5F13I1
inchikey: GGWYKYDTNLXUMF-UHFFFAOYSA-M
norman_susdat_id: NS00019242
pubchem_cid: 20510796
smiles: [O-]S(=O)(=O)C(F)(F)F.FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[I+]C1=CC=CC=C1
inchi:
InChI=1S/C12H5F13I/c13-7(14,9(17,18)11(21,22)23)8(15,16)10(19,20)12(24,25)26-6-4-2-1-3-5-6/h1-5H/q+1


name: (Heptadecafluorooctyl)(phenyl)iodanium trifluoromethanesulfonate
cas: 77758-89-5
chemspiderid: 2041067
dtxsid: DTXSID00375109
formula: C14H5F17I1
inchikey: LQSJCHNACSIGQK-UHFFFAOYSA-M
norman_susdat_id: NS00019243
pubchem_cid: 2760324
smiles: [O-]S(=O)(=O)C(F)(F)F.FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[I+]C1=CC=CC=C1
inchi:
InChI=1S/C14H5F17I/c15-7(16,9(19,20)11(23,24)13(27,28)29)8(17,18)10(21,22)12(25,26)14(30,31)32-6-4-2-1-3-5-6/h1-5H/q+1


name: Calcium fytate
cas: 7776-28-5
formula: C6H18O24P6.6Ca
inchikey: WPEXVRDUEAJUGY-UHFFFAOYSA-B
norman_susdat_id: NS00081710
inchi:
InChI=1/C6H18O24P6.6Ca/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15;;;;;;/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);;;;;;/q;6*+2/p-12/rC6H6Ca6O24P6/c13-37(25-7-26-37)19-1-2(20-38(14)27-8-28-38)4(22-40(16)31-10-32-40)6(24-42(18)35-12-36-42)5(23-41(17)33-11-34-41)3(1)21-39(15)29-9-30-39/h1-6H

smiles:
O=P1(OC2C(OP3(=O)O[Ca]O3)C(OP4(=O)O[Ca]O4)C(OP5(=O)O[Ca]O5)C(OP6(=O)O[Ca]O6)C2OP7(=O)O[Ca]O7)O[Ca]O1


name: Pyridinium, 4-[2-[4-[ethyl(phenylmethyl)amino]phenyl]ethenyl]-1-(2-hydroxyethyl)-, chloride (1:1)
cas: 77769-98-3
chemspiderid: 4945546
dtxsid: DTXSID60888523
formula: C24H27N2O1
inchikey: HWXYWDWTXBHFJQ-UHFFFAOYSA-M
norman_susdat_id: NS00019448
pubchem_cid: 6441370
smiles: [Cl-].CCN(Cc1ccccc1)c1ccc(C=Cc2cc[n+](CCO)cc2)cc1
inchi:
InChI=1S/C24H27N2O/c1-2-26(20-23-6-4-3-5-7-23)24-12-10-21(11-13-24)8-9-22-14-16-25(17-15-22)18-19-27/h3-17,27H,2,18-20H2,1H3/q+1


name: 1,2,3,4-tetrahydro-1-(3-pyridylcarbonyl)quinolin-8-ol
cas: 77771-22-3
dtxsid: DTXSID90998962
formula: C15H14N2O2
inchikey: GUQABSUKMJPZHH-UHFFFAOYSA-N
norman_susdat_id: NS00058129
pubchem_cid: 3018739
smiles: O=C(C=1C=NC=CC1)N2C=3C(O)=CC=CC3CCC2
inchi:
InChI=1/C15H14N2O2/c18-13-7-1-4-11-6-3-9-17(14(11)13)15(19)12-5-2-8-16-10-12/h1-2,4-5,7-8,10,18H,3,6,9H2


name: Iron (9Z,12Z)-octadeca-9,12-dienoate
cas: 7779-63-7
formula: C18H32O2.xFe
inchikey: LAZWNWCHWDSAMN-NBTZWHCOSA-N
norman_susdat_id: NS00080626
smiles: [Fe].OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
inchi:
InChI=1/C18H32O2.Fe/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);/q;+2


name: Isobutyl oleate, compound with sulphuric acid
cas: 7779-99-9
formula: C22H42O2.xH2O4S
inchikey: XXLGTHUPNRRNRQ-AFEZEDKISA-N
norman_susdat_id: NS00080940
smiles: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(C)C.OS(=O)(=O)O
inchi:
InChI=1/C22H42O2.H2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(23)24-20-21(2)3;1-5(2,3)4/h11-12,21H,4-10,13-20H2,1-3H3;(H2,1,2,3,4)


name: Calafatimine
cas: 77793-42-1
chebiid: CHEBI:3300
chemspiderid: 390693
dtxsid: DTXSID80331763
formula: C38H40N2O7
inchikey: VQYWPFJBVAHLLO-GDLZYMKVSA-N
norman_susdat_id: NS00094818
pubchem_cid: 442184
smiles: COC1=C2OC3=C4[C@@H](CC5=C(OC)C(OC6=CC=C(CC7=NCCC(=C1)C7=C2)C=C6)=C(OC)C=C5)N(C)CCC4=CC(OC)=C3OC
inchi:
InChI=1S/C38H40N2O7/c1-40-16-14-24-20-33(43-4)36(45-6)38-34(24)29(40)18-25-9-12-30(41-2)37(35(25)44-5)46-26-10-7-22(8-11-26)17-28-27-21-32(47-38)31(42-3)19-23(27)13-15-39-28/h7-12,19-21,29H,13-18H2,1-6H3/t29-/m1/s1


name: 1,1,1,2,2,3,3,4,4,5,5,6,6,9,9,10,10,11,11,11-Icosafluoroundecane
cas: 777931-73-4
dtxsid: DTXSID80895259
formula: C11H4F20
inchikey: HCEMKYFESQSUFY-UHFFFAOYSA-N
norman_susdat_id: NS00111718
smiles: FC(F)(F)C(F)(F)C(F)(F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C11H4F20/c12-3(13,1-2-4(14,15)6(18,19)10(26,27)28)5(16,17)7(20,21)8(22,23)9(24,25)11(29,30)31/h1-2H2


name: 2,4,6-Trinitrophenyl 5-oxo-L-prolinate
cas: 77795-25-6
chemspiderid: 21163214
dtxsid: DTXSID90228418
formula: C11H8N4O9
inchikey: OHQGNVGQELARTB-LURJTMIESA-N
norman_susdat_id: NS00037950
pubchem_cid: 44152001
smiles: [O-][N+](=O)c1cc(c(OC(=O)C2CCC(=O)N2)c(c1)[N+](=O)[O-])[N+](=O)[O-]
inchi:
InChI=1S/C11H8N4O9/c16-9-2-1-6(12-9)11(17)24-10-7(14(20)21)3-5(13(18)19)4-8(10)15(22)23/h3-4,6H,1-2H2,(H,12,16)/t6-/m0/s1


name: C.I. Pigment Yellow 180
cas: 77804-81-0
chemspiderid: 145721
dtxsid: DTXSID2052520
formula: C36H32N10O8
inchikey: OEKRYKURBNYHBM-UHFFFAOYSA-N
norman_susdat_id: NS00006804
pubchem_cid: 166497
inchi:
InChI=1S/C36H32N10O8/c1-19(47)31(33(49)37-21-11-13-23-27(17-21)41-35(51)39-23)45-43-25-7-3-5-9-29(25)53-15-16-54-30-10-6-4-8-26(30)44-46-32(20(2)48)34(50)38-22-12-14-24-28(18-22)42-36(52)40-24/h3-14,17-18,31-32H,15-16H2,1-2H3,(H,37,49)(H,38,50)(H2,39,41,51)(H2,40,42,52)

smiles:
CC(=O)C(N=Nc1ccccc1OCCOc1ccccc1N=NC(C(C)=O)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1


name: 1-(p-iodophenyl)-5-(p-nitrophenyl)-3-phenylformazan
cas: 7781-49-9
dtxsid: DTXSID20873172
formula: C19H15IN5O2
inchikey: BWJJSYVJOLHQFF-GECZPBSJSA-N
norman_susdat_id: NS00044437
pubchem_cid: 135504568
smiles: O=[N+]([O-])C1=CC=C(N=NC(=NNC2=CC=C(I)C=C2)C=3C=CC=CC3)C=C1
inchi:
InChI=1/C19H14IN5O2/c20-15-6-8-16(9-7-15)21-23-19(14-4-2-1-3-5-14)24-22-17-10-12-18(13-11-17)25(26)27/h1-13,21H


name: Ethyl 3-[[4-chloro-2-(2-fluorobenzoyl)phenyl]amino]-3-oxo-alaninate monohydrobromide
cas: 77822-80-1
dtxsid: DTXSID60228440
formula: C18H16ClFN2O4
inchikey: RCYVAMQWTAQUAZ-UHFFFAOYSA-N
norman_susdat_id: NS00058587
pubchem_cid: 13019659
smiles: Br.O=C(OCC)C(N)C(=O)NC1=CC=C(Cl)C=C1C(=O)C=2C=CC=CC2F
inchi:
InChI=1/C18H16ClFN2O4.BrH/c1-2-26-18(25)15(21)17(24)22-14-8-7-10(19)9-12(14)16(23)11-5-3-4-6-13(11)20;/h3-9,15H,2,21H2,1H3,(H,22,24);1H


name: Aluminium sulphate
cas: 7784-31-8
chebiid: CHEBI:74779
dtxsid: DTXSID50892432
formula: Al2H36O30S3
inchikey: AMVQGJHFDJVOOB-UHFFFAOYSA-H
norman_susdat_id: NS00075697
inchi:
InChI=1S/2Al.3H2O4S.18H2O/c;;3*1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;3*(H2,1,2,3,4);18*1H2/q2*+3;;;;;;;;;;;;;;;;;;;;;/p-6

smiles:
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Al+3].[Al+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O


name: Lead hydrogen arsenate
cas: 7784-40-9
chebiid: CHEBI:81881
formula: AsH3O4.Pb
inchikey: UWRBYRMOUPAKLM-UHFFFAOYSA-L
norman_susdat_id: NS00081064
smiles: [Pb+2].[O-][As]([O-])(O)=O
inchi:
InChI=1/AsH3O4.Pb.2H/c2-1(3,4)5;;;/h(H3,2,3,4,5);;;/q;+4;;/p-2/rAsH3O4.H2Pb/c2-1(3,4)5;/h(H3,2,3,4,5);1H2/q;+4/p-2


name: 2-acetamido-2-deoxy-a-D-glucose 1,3,4,6-tetraacetate
cas: 7784-54-5
formula: C16H23NO10
inchikey: OVPIZHVSWNOZMN-UHFFFAOYSA-N
norman_susdat_id: NS00044219
pubchem_cid: 312829
smiles: O=C(OCC1OC(OC(=O)C)C(NC(=O)C)C(OC(=O)C)C1OC(=O)C)C
inchi:
InChI=1/C16H23NO10/c1-7(18)17-13-15(25-10(4)21)14(24-9(3)20)12(6-23-8(2)19)27-16(13)26-11(5)22/h12-16H,6H2,1-5H3,(H,17,18)


name: Milbemycin D
cas: 77855-81-3
chebiid: CHEBI:141371
chemspiderid: 16736154
formula: C33H48O7
inchikey: BWCRYQGQPDBOAU-WZBVPYLGSA-N
norman_susdat_id: NS00011685
pubchem_cid: 6440579
inchi:
InChI=1S/C33H48O7/c1-19(2)29-22(5)12-13-32(40-29)17-26-16-25(39-32)11-10-21(4)14-20(3)8-7-9-24-18-37-30-28(34)23(6)15-27(31(35)38-26)33(24,30)36/h7-10,15,19-20,22,25-30,34,36H,11-14,16-18H2,1-6H3/b8-7+,21-10+,24-9+/t20-,22-,25+,26-,27-,28+,29+,30+,32+,33+/m0/s1

smiles:
C[C@H]1CC[C@]2(C[C@@H]3C[C@H](O2)C/C=C(/C[C@H](/C=C/C=C/4CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)C)O[C@@H]1C(C)C


name: Oglemilast
cas: 778576-62-8
dtxsid: DTXSID70999058
formula: C20H13Cl2F2N3O5S
inchikey: OKFDRAHPFKMAJH-UHFFFAOYSA-N
norman_susdat_id: NS00072956
pubchem_cid: 11387409
smiles: CS(=O)(=O)Nc1ccc2oc3c(OC(F)F)ccc(C(=O)Nc4c(Cl)cncc4Cl)c3c2c1
inchi:
InChI=1S/C20H13Cl2F2N3O5S/c1-33(29,30)27-9-2-4-14-11(6-9)16-10(3-5-15(18(16)31-14)32-20(23)24)19(28)26-17-12(21)7-25-8-13(17)22/h2-8,20,27H,1H3,(H,25,26,28)


name: Phenol, 2,2'-methylenebis[4-methyl-6-nonyl-
cas: 7786-17-6
chemspiderid: 22985
dtxsid: DTXSID9027657
formula: C33H52O2
inchikey: XQESJWNDTICJHW-UHFFFAOYSA-N
norman_susdat_id: NS00009649
pubchem_cid: 24582
smiles: CCCCCCCCCc1cc(C)cc(Cc2cc(C)cc(CCCCCCCCC)c2O)c1O
inchi:
InChI=1S/C33H52O2/c1-5-7-9-11-13-15-17-19-28-21-26(3)23-30(32(28)34)25-31-24-27(4)22-29(33(31)35)20-18-16-14-12-10-8-6-2/h21-24,34-35H,5-20,25H2,1-4H3


name: 1,2,3,6-tetrahydro-N-octyl-3,6-methanophthalimide
cas: 7786-80-3
dtxsid: DTXSID30999059
formula: C17H25NO2
inchikey: YLHCJWZWKGVBOS-UHFFFAOYSA-N
norman_susdat_id: NS00044221
pubchem_cid: 94343
smiles: O=C1N(C(=O)C2C3C=CC(C3)C12)CCCCCCCC
inchi:
InChI=1/C17H25NO2/c1-2-3-4-5-6-7-10-18-16(19)14-12-8-9-13(11-12)15(14)17(18)20/h8-9,12-15H,2-7,10-11H2,1H3


name: Magnesium bis[3,7,12-trioxo-5ß-cholan-24-oate]
cas: 7786-84-7
formula: C24H34O5.1/2Mg
inchikey: JKWGGYRLJAHBMT-IOTIMKOBSA-L
norman_susdat_id: NS00080886
inchi:
InChI=1/2C24H34O5.Mg/c2*1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26;/h2*13-14,16-18,22H,4-12H2,1-3H3,(H,28,29);/q;;+2/p-2

smiles:
[Mg+2].C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]4(C)CCC(=O)C[C@H]4CC3=O.C[C@H](CCC(=O)[O-])[C@H]5CC[C@H]6[C@H]7[C@H](CC(=O)[C@]56C)[C@@]8(C)CCC(=O)C[C@H]8CC7=O


name: Dibismuth tris(sulphate)
cas: 7787-68-0
formula: Bi.3/2H2O4S
inchikey: MYRSOTUAXQQJPC-UHFFFAOYSA-H
norman_susdat_id: NS00081117
smiles: [BiH3+3].[BiH3+3].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-]
inchi:
InChI=1/2Bi.3H2O4S.6H/c;;3*1-5(2,3)4;;;;;;/h;;3*(H2,1,2,3,4);;;;;;/q2*+3;;;;;;;;;/p-6/r2BiH3.3H2O4S/c;;3*1-5(2,3)4/h2*1H3;3*(H2,1,2,3,4)/q2*+3;;;/p-6


name: (17Î±)-17-hydroxy-3-oxoandrost-4-ene-17-carbonitrile
cas: 77881-13-1
chemspiderid: 465700
formula: C20H27N1O2
inchikey: JYCSLUASXDFIEL-UHFFFAOYSA-N
norman_susdat_id: NS00004204
pubchem_cid: 534560
smiles: CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2(O)C#N
inchi:
InChI=1S/C20H27NO2/c1-18-8-5-14(22)11-13(18)3-4-15-16(18)6-9-19(2)17(15)7-10-20(19,23)12-21/h11,15-17,23H,3-10H2,1-2H3


name: Doxazosin mesylate
cas: 77883-43-3
chebiid: CHEBI:4709
dtxsid: DTXSID5045598
formula: C24H29N5O8S
inchikey: VJECBOKJABCYMF-UHFFFAOYSA-N
norman_susdat_id: NS00076336
smiles: CS(O)(=O)=O.COC1=CC2=C(C=C1OC)C(N)=NC(=N2)N1CCN(CC1)C(=O)C1COC2=C(O1)C=CC=C2
inchi:
InChI=1/C23H25N5O5.CH4O3S/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20;1-5(2,3)4/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26);1H3,(H,2,3,4)


name: Bis(2-hydroxyethyl)ammonium 3-[[(2-ethylhexyl)amino]sulphonyl]propionate
cas: 77890-71-2
dtxsid: DTXSID00999081
formula: C11H23NO4S
inchikey: WTAZBXQKVAEZHC-UHFFFAOYSA-N
norman_susdat_id: NS00058133
pubchem_cid: 23461310
smiles: O=C([O-])CCS(=O)(=O)NCC(CC)CCCC.OCC[NH2+]CCO
inchi:
InChI=1/C11H23NO4S.C4H11NO2/c1-3-5-6-10(4-2)9-12-17(15,16)8-7-11(13)14;6-3-1-5-2-4-7/h10,12H,3-9H2,1-2H3,(H,13,14);5-7H,1-4H2


name: 1-(cyanomethyl)-2-[[4-(dibutylamino)-2-methylphenyl]azo]-1H-imidazole-4,5-dicarbonitrile
cas: 77911-27-4
formula: C22H26N8
inchikey: YMLKEZIMEARDDJ-UHFFFAOYSA-N
norman_susdat_id: NS00058154
pubchem_cid: 3018743
smiles: N#CC=1N=C(N=NC2=CC=C(C=C2C)N(CCCC)CCCC)N(C1C#N)CC#N
inchi:
InChI=1/C22H26N8/c1-4-6-11-29(12-7-5-2)18-8-9-19(17(3)14-18)27-28-22-26-20(15-24)21(16-25)30(22)13-10-23/h8-9,14H,4-7,11-13H2,1-3H3


name: Sulfazecin
cas: 77912-79-9
chemspiderid: 8084373
dtxsid: DTXSID40228544
formula: C12H20N4O9S1
inchikey: MOBOUQJWGBVNCR-NQYJQULFSA-N
norman_susdat_id: NS00011555
pubchem_cid: 9908721
smiles: C[C@H](C(=O)N[C@]1(CN(C1=O)S(=O)(=O)O)OC)NC(=O)CC[C@H](C(=O)O)N
inchi:
InChI=1S/C12H20N4O9S/c1-6(14-8(17)4-3-7(13)10(19)20)9(18)15-12(25-2)5-16(11(12)21)26(22,23)24/h6-7H,3-5,13H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)(H,22,23,24)/t6-,7-,12-/m1/s1


name: Bis(1-butylpentyl) adipate
cas: 77916-77-9
dtxsid: DTXSID30999115
formula: C24H46O4
inchikey: VXQKWLPFTKRXCQ-UHFFFAOYSA-N
norman_susdat_id: NS00058590
pubchem_cid: 3018744
smiles: O=C(OC(CCCC)CCCC)CCCCC(=O)OC(CCCC)CCCC
inchi:
InChI=1/C24H46O4/c1-5-9-15-21(16-10-6-2)27-23(25)19-13-14-20-24(26)28-22(17-11-7-3)18-12-8-4/h21-22H,5-20H2,1-4H3


name: Triacetoxyoctylstannane
cas: 77928-59-7
formula: C14H26O6Sn
inchikey: PXECHWMUNJDBTP-UHFFFAOYSA-K
norman_susdat_id: NS00059552
pubchem_cid: NA
smiles: O=C(O[Sn](OC(=O)C)(OC(=O)C)CCCCCCCC)C
inchi:
InChI=1/C8H17.3C2H4O2.Sn/c1-3-5-7-8-6-4-2;3*1-2(3)4;/h1,3-8H2,2H3;3*1H3,(H,3,4);/q;;;;+3/p-3/rC14H26O6Sn/c1-5-6-7-8-9-10-11-21(18-12(2)15,19-13(3)16)20-14(4)17/h5-11H2,1-4H3


name: Dinaciclib
cas: 779353-01-4
chebiid: CHEBI:95060
dtxsid: DTXSID90999131
formula: C21H28N6O2
inchikey: PIMQWRZWLQKKBJ-SFHVURJKSA-N
norman_susdat_id: NS00072125
pubchem_cid: 46926350
smiles: CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12
inchi:
InChI=1S/C21H28N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28H,2-4,7-8,10-11,13H2,1H3/t18-/m0/s1


cas: 77936-23-3
dtxsid: DTXSID5072856
formula: C35H44N8O3
inchikey: WVFOCBZFSWTKAQ-UHFFFAOYSA-M
norman_susdat_id: NS00058609
pubchem_cid: 71440456
name:
3,3'-[carbonylbis[imino(5-methoxy-2-methyl-p-phenylene)azo]]bis[N,N,N-trimethylanilinium] dichloride

inchi:
InChI=1/C35H43N8O3.2ClH/c1-23-17-31(40-38-25-13-11-15-27(19-25)42(3,4)5)33(45-9)21-29(23)36-35(44)37-30-22-34(46-10)32(18-24(30)2)41-39-26-14-12-16-28(20-26)43(6,7)8;;/h11-22H,1-10H3,(H-,36,37,38,39,44);2*1H/q+1;;/p-1

smiles:
[Cl-].[Cl-].O=C(NC1=CC(OC)=C(N=NC2=CC=CC(=C2)[N+](C)(C)C)C=C1C)NC3=CC(OC)=C(N=NC4=CC=CC(=C4)[N+](C)(C)C)C=C3C


name: 1-(Cyclohexylamino)-4-((4-ethoxyphenyl)amino)anthraquinone
cas: 77946-99-7
chemspiderid: 15151144
dtxsid: DTXSID50228611
formula: C28H28N2O3
inchikey: PRZSLFLPSHUQRF-UHFFFAOYSA-N
norman_susdat_id: NS00037961
pubchem_cid: 16205324
smiles: CCOc1ccc(Nc2c3C(=O)c4c(cccc4)C(=O)c3c(NC3CCCCC3)cc2)cc1
inchi:
InChI=1S/C28H28N2O3/c1-2-33-20-14-12-19(13-15-20)30-24-17-16-23(29-18-8-4-3-5-9-18)25-26(24)28(32)22-11-7-6-10-21(22)27(25)31/h6-7,10-18,29-30H,2-5,8-9H2,1H3


name: Didecyl hydrogen phosphate
cas: 7795-87-1
dtxsid: DTXSID10884439
formula: C20H43O4P
inchikey: QHAUASBJFFBWMY-UHFFFAOYSA-N
norman_susdat_id: NS00046925
pubchem_cid: 82260
smiles: O=P(O)(OCCCCCCCCCC)OCCCCCCCCCC
inchi:
InChI=1/C20H43O4P/c1-3-5-7-9-11-13-15-17-19-23-25(21,22)24-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3,(H,21,22)


name: Perfluorononane amide betaine
cas: 77958-18-0
dtxsid: DTXSID20892949
formula: C16H15F17N2O3
inchikey: BVWINCKFYGZCTM-UHFFFAOYSA-N
norman_susdat_id: NS00109646
smiles: C[N+](C)(CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC([O-])=O
inchi:
InChI=1S/C16H15F17N2O3/c1-35(2,6-7(36)37)5-3-4-34-8(38)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h3-6H2,1-2H3,(H-,34,36,37,38)


name: 2,2,3,3,4,4,4-Heptafluoro-N-(3-phenylpropyl)butanamide
cas: 77970-73-1
dtxsid: DTXSID40896025
formula: C13H12F7NO
inchikey: WSLOVKUTYAQMOA-UHFFFAOYSA-N
norman_susdat_id: NS00110412
smiles: FC(F)(F)C(F)(F)C(F)(F)C(=O)NCCCc1ccccc1
inchi:
InChI=1S/C13H12F7NO/c14-11(15,12(16,17)13(18,19)20)10(22)21-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,21,22)


name: N-(2-chloro-6-methylphenyl)pyrrolidine-1-acetamide monohydrochloride
cas: 77984-95-3
dtxsid: DTXSID80999221
formula: C13H17ClN2O
inchikey: DCGGIPJFBRUGLE-UHFFFAOYSA-N
norman_susdat_id: NS00058597
pubchem_cid: 24832627
smiles: Cl.O=C(NC=1C(Cl)=CC=CC1C)CN2CCCC2
inchi:
InChI=1/C13H17ClN2O.ClH/c1-10-5-4-6-11(14)13(10)15-12(17)9-16-7-2-3-8-16;/h4-6H,2-3,7-9H2,1H3,(H,15,17);1H


name: p-((1,2-Dihydro-2-oxooxazolo(5,4-d)pyrimidin-5-yl)amino)benzenesulphonamide
cas: 77997-18-3
chemspiderid: 21163226
dtxsid: DTXSID80228644
formula: C11H9N5O4S1
inchikey: XBASUSSOCXMTPU-UHFFFAOYSA-N
norman_susdat_id: NS00037967
pubchem_cid: 13051219
smiles: NS(=O)(=O)c1ccc(Nc2ncc3[nH]c(=O)oc3n2)cc1
inchi:
InChI=1S/C11H9N5O4S/c12-21(18,19)7-3-1-6(2-4-7)14-10-13-5-8-9(16-10)20-11(17)15-8/h1-5H,(H,15,17)(H2,12,18,19)(H,13,14,16)


name: Dibutyltin maleate
cas: 78-04-6
formula: C12H20O4Sn
inchikey: ZBBLRPRYYSJUCZ-GRHBHMESSA-L
norman_susdat_id: NS00078864
smiles: CCCC[Sn+2]CCCC.[O-]C(=O)\C=C/C(=O)[O-]
inchi:
InChI=1/C4H4O4.2C4H9.Sn/c5-3(6)1-2-4(7)8;2*1-3-4-2;/h1-2H,(H,5,6)(H,7,8);2*1,3-4H2,2H3;/q;;;+2/p-2/rC8H18Sn.C4H4O4/c1-3-5-7-9-8-6-4-2;5-3(6)1-2-4(7)8/h3-8H2,1-2H3;1-2H,(H,5,6)(H,7,8)/q+2;/p-2


name: Benzyldiethyl-2-[p-(1,1,3,3-tetramethylbutyl)phenoxy]ethylammonium chloride
cas: 78-05-7
dtxsid: DTXSID50878675
formula: C27H42NO
inchikey: DPECLNSLLIQJJO-UHFFFAOYSA-M
norman_susdat_id: NS00041102
pubchem_cid: 66211
smiles: [Cl-].O(C1=CC=C(C=C1)C(C)(C)CC(C)(C)C)CC[N+](CC=2C=CC=CC2)(CC)CC
inchi:
InChI=1/C27H42NO.ClH/c1-8-28(9-2,21-23-13-11-10-12-14-23)19-20-29-25-17-15-24(16-18-25)27(6,7)22-26(3,4)5;/h10-18H,8-9,19-22H2,1-7H3;1H/q+1;/p-1


name: 2,2-dibutyldihydro-6H-1,3,2-oxathiastannin-6-one
cas: 78-06-8
dtxsid: DTXSID4058811
formula: C11H22O2SSn
inchikey: IRIAEMUUDSWZOX-UHFFFAOYSA-L
norman_susdat_id: NS00041009
pubchem_cid: NA
smiles: O=C1O[Sn](SCC1)(CCCC)CCCC
inchi:
InChI=1/2C4H9.C3H6O2S.Sn/c2*1-3-4-2;4-3(5)1-2-6;/h2*1,3-4H2,2H3;6H,1-2H2,(H,4,5);/q;;;+2/p-2/rC11H22O2SSn/c1-3-5-9-15(10-6-4-2)13-11(12)7-8-14-15/h3-10H2,1-2H3


name: Tetrakis(2-ethylbutyl) orthosilicate
cas: 78-13-7
dtxsid: DTXSID1052535
formula: C24H52O4Si
inchikey: SWQWONXMUXCEDF-UHFFFAOYSA-N
norman_susdat_id: NS00041011
pubchem_cid: 6520
smiles: O(CC(CC)CC)[Si](OCC(CC)CC)(OCC(CC)CC)OCC(CC)CC
inchi:
InChI=1/C24H52O4Si/c1-9-21(10-2)17-25-29(26-18-22(11-3)12-4,27-19-23(13-5)14-6)28-20-24(15-7)16-8/h21-24H,9-20H2,1-8H3


name: Tetraoctyl orthosilicate
cas: 78-14-8
dtxsid: DTXSID50999253
formula: C32H68O4Si
inchikey: OZLXDDRBXFHZNO-UHFFFAOYSA-N
norman_susdat_id: NS00041104
pubchem_cid: 66214
smiles: O(CCCCCCCC)[Si](OCCCCCCCC)(OCCCCCCCC)OCCCCCCCC
inchi:
InChI=1/C32H68O4Si/c1-5-9-13-17-21-25-29-33-37(34-30-26-22-18-14-10-6-2,35-31-27-23-19-15-11-7-3)36-32-28-24-20-16-12-8-4/h5-32H2,1-4H3


name: 2-ethyl-2-[[(1-oxopentyl)oxy]methyl]propane-1,3-diyl divalerate
cas: 78-15-9
dtxsid: DTXSID90889326
formula: C21H38O6
inchikey: YHDXJOHRSLAGNZ-UHFFFAOYSA-N
norman_susdat_id: NS00041105
pubchem_cid: 66215
smiles: O=C(OCC(COC(=O)CCCC)(COC(=O)CCCC)CC)CCCC
inchi:
InChI=1/C21H38O6/c1-5-9-12-18(22)25-15-21(8-4,16-26-19(23)13-10-6-2)17-27-20(24)14-11-7-3/h5-17H2,1-4H3


name: 1,1,1-Trimethylolpropane triheptanoate
cas: 78-16-0
chemspiderid: 59601
dtxsid: DTXSID80893730
formula: C27H50O6
inchikey: UQJDVLPHTXQTRP-UHFFFAOYSA-N
norman_susdat_id: NS00009492
pubchem_cid: 66216
smiles: CCCCCCC(=O)OCC(CC)(COC(=O)CCCCCC)COC(=O)CCCCCC
inchi:
InChI=1S/C27H50O6/c1-5-9-12-15-18-24(28)31-21-27(8-4,22-32-25(29)19-16-13-10-6-2)23-33-26(30)20-17-14-11-7-3/h5-23H2,1-4H3


name: 2-ethyl-2-[[(1-oxodecyl)oxy]methyl]-1,3-propanediyl didecanoate
cas: 78-17-1
formula: C36H68O6
inchikey: QQGBDFMKLXCNHD-UHFFFAOYSA-N
norman_susdat_id: NS00041060
pubchem_cid: 66217
smiles: O=C(OCC(COC(=O)CCCCCCCCC)(COC(=O)CCCCCCCCC)CC)CCCCCCCCC
inchi:
InChI=1/C36H68O6/c1-5-9-12-15-18-21-24-27-33(37)40-30-36(8-4,31-41-34(38)28-25-22-19-16-13-10-6-2)32-42-35(39)29-26-23-20-17-14-11-7-3/h5-32H2,1-4H3


name: 2,2-dibutyl-1,3,2-oxathiastannolan-5-one
cas: 78-20-6
dtxsid: DTXSID4058813
formula: C10H20O2SSn
inchikey: OLOQHZSCBTUIGQ-UHFFFAOYSA-L
norman_susdat_id: NS00041061
pubchem_cid: NA
smiles: O=C1O[Sn](SC1)(CCCC)CCCC
inchi:
InChI=1/2C4H9.C2H4O2S.Sn/c2*1-3-4-2;3-2(4)1-5;/h2*1,3-4H2,2H3;5H,1H2,(H,3,4);/q;;;+2/p-2/rC10H20O2SSn/c1-3-5-7-14(8-6-4-2)12-10(11)9-13-14/h3-9H2,1-2H3


name: Cetylethylmorpholinium ethosulfate
cas: 78-21-7
chemspiderid: 54934
dtxsid: DTXSID4051245
formula: C22H46N1O1
inchikey: MADJEWLMWMDFAG-UHFFFAOYSA-N
norman_susdat_id: NS00013441
pubchem_cid: 60972
smiles: CCCCCCCCCCCCCCCC[N+]1(CC)CCOCC1.CCO[S]([O-])(=O)=O
inchi:
InChI=1S/C22H46NO.C2H6O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(4-2)19-21-24-22-20-23;1-2-6-7(3,4)5/h3-22H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1


name: 3-hydroxy-2,2-bis(hydroxymethyl)propyl (R)-12-hydroxyoleate
cas: 78-22-8
dtxsid: DTXSID90883223
formula: C23H44O6
inchikey: LWVWRVPXEAYXDT-ZDKIGPTLSA-N
norman_susdat_id: NS00041062
pubchem_cid: 6912076
smiles: O=C(OCC(CO)(CO)CO)CCCCCCCC=CCC(O)CCCCCC
inchi:
InChI=1/C23H44O6/c1-2-3-4-11-14-21(27)15-12-9-7-5-6-8-10-13-16-22(28)29-20-23(17-24,18-25)19-26/h9,12,21,24-27H,2-8,10-11,13-20H2,1H3


name: Pentaerythritol monostearate
cas: 78-23-9
chemspiderid: 54935
dtxsid: DTXSID0052675
formula: C23H46O5
inchikey: TXQVDVNAKHFQPP-UHFFFAOYSA-N
norman_susdat_id: NS00021354
pubchem_cid: 60973
smiles: CCCCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)CO
inchi:
InChI=1S/C23H46O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)28-21-23(18-24,19-25)20-26/h24-26H,2-21H2,1H3


cas: 78-24-0
chemspiderid: 59604
dtxsid: DTXSID0044991
formula: C15H32O10
inchikey: PTJWCLYPVFJWMP-UHFFFAOYSA-N
norman_susdat_id: NS00021355
pubchem_cid: 66219
smiles: OCC(CO)(CO)COCC(CO)(CO)COCC(CO)(CO)CO
name:
2,2'-{[2,2-Bis(hydroxymethyl)propane-1,3-diyl]bis(oxymethanediyl)}bis[2-(hydroxymethyl)propane-1,3-diol]

inchi:
InChI=1S/C15H32O10/c16-1-13(2-17,3-18)9-24-11-15(7-22,8-23)12-25-10-14(4-19,5-20)6-21/h16-23H,1-12H2


name: Tri-o-cresyl phosphate
cas: 78-30-8
chemspiderid: 21106216
dtxsid: DTXSID6032192
formula: C21H21O4P1
inchikey: YSMRWXYRXBRSND-UHFFFAOYSA-N
norman_susdat_id: NS00004894
pubchem_cid: 6527
smiles: Cc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C
inchi:
InChI=1S/C21H21O4P/c1-16-10-4-7-13-19(16)23-26(22,24-20-14-8-5-11-17(20)2)25-21-15-9-6-12-18(21)3/h4-15H,1-3H3


name: Tris(4-tert-butylphenyl) phosphate
cas: 78-33-1
chemspiderid: 6282
dtxsid: DTXSID3051466
formula: C30H39O4P1
inchikey: LORSVOJSXMHDHF-UHFFFAOYSA-N
norman_susdat_id: NS00007017
pubchem_cid: 6530
smiles: CC(C)(C)c1ccc(OP(=O)(Oc2ccc(cc2)C(C)(C)C)Oc2ccc(cc2)C(C)(C)C)cc1
inchi:
InChI=1S/C30H39O4P/c1-28(2,3)22-10-16-25(17-11-22)32-35(31,33-26-18-12-23(13-19-26)29(4,5)6)34-27-20-14-24(15-21-27)30(7,8)9/h10-21H,1-9H3


name: Dioxathion
cas: 78-34-2
chebiid: CHEBI:81364
chemspiderid: 6283
dtxsid: DTXSID9020534
formula: C12H26O6P2S4
inchikey: VBKKVDGJXVOLNE-UHFFFAOYSA-N
norman_susdat_id: NS00003530
pubchem_cid: 6531
smiles: CCOP(=S)(OCC)SC1OCCOC1SP(=S)(OCC)OCC
inchi:
InChI=1S/C12H26O6P2S4/c1-5-15-19(21,16-6-2)23-11-12(14-10-9-13-11)24-20(22,17-7-3)18-8-4/h11-12H,5-10H2,1-4H3


name: Linalyl cinnamate
cas: 78-37-5
chemspiderid: 4511747
dtxsid: DTXSID4047410
formula: C19H24O2
inchikey: DPFUEXLIKDHJNB-BUHFOSPRSA-N
norman_susdat_id: NS00012793
pubchem_cid: 5355858
smiles: CC(C)=CCCC(C)(OC(=O)C=Cc1ccccc1)C=C
inchi:
InChI=1S/C19H24O2/c1-5-19(4,15-9-10-16(2)3)21-18(20)14-13-17-11-7-6-8-12-17/h5-8,10-14H,1,9,15H2,2-4H3/b14-13+


name: Triparanol
cas: 78-41-1
chebiid: CHEBI:135714
chemspiderid: 6288
dtxsid: DTXSID6046507
formula: C27H32Cl1N1O2
inchikey: SYHDSBBKRLVLFF-UHFFFAOYNA-N
norman_susdat_id: NS00037986
pubchem_cid: NA
smiles: CCN(CC)CCOc1ccc(cc1)C(O)(Cc1ccc(Cl)cc1)c1ccc(C)cc1
inchi:
InChI=1S/C27H32ClNO2/c1-4-29(5-2)18-19-31-26-16-12-24(13-17-26)27(30,23-10-6-21(3)7-11-23)20-22-8-14-25(28)15-9-22/h6-17,30H,4-5,18-20H2,1-3H3/t27-/m1/s1


name: Tris(2-ethylhexyl) phosphate (TEHP)
cas: 78-42-2
chemspiderid: 6289
dtxsid: DTXSID0021414
formula: C24H51O4P1
inchikey: GTVWRXDRKAHEAD-UHFFFAOYSA-N
norman_susdat_id: NS00002729
pubchem_cid: 6537
smiles: CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC
inchi:
InChI=1S/C24H51O4P/c1-7-13-16-22(10-4)19-26-29(25,27-20-23(11-5)17-14-8-2)28-21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3


name: Carisoprodol
cas: 78-44-4
chebiid: CHEBI:3419
chemspiderid: 2478
dtxsid: DTXSID8024733
formula: C12H24N2O4
inchikey: OFZCIYFFPZCNJE-UHFFFAOYSA-N
norman_susdat_id: NS00008741
pubchem_cid: 2576
smiles: CCCC(C)(COC(N)=O)COC(=O)NC(C)C
inchi:
InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)


name: Trioctylphosphine oxide
cas: 78-50-2
chemspiderid: NA
dtxsid: DTXSID1052537
formula: C24H51O1P1
inchikey: ZMBHCYHQLYEYDV-UHFFFAOYSA-N
norman_susdat_id: NS00005846
pubchem_cid: 65577
smiles: CCCCCCCCP(=O)(CCCCCCCC)CCCCCCCC
inchi:
InChI=1S/C24H51OP/c1-4-7-10-13-16-19-22-26(25,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3


name: Tris(2-butoxyethyl) phosphate
cas: 78-51-3
chebiid: CHEBI:35038
chemspiderid: 6292
dtxsid: DTXSID5021758
formula: C18H39O7P1
inchikey: WTLBZVNBAKMVDP-UHFFFAOYSA-N
norman_susdat_id: NS00010389
pubchem_cid: 6540
smiles: CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC
inchi:
InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3


name: 5-sulphoisophthalic acid, sodium salt
cas: 7800-91-1
formula: C8H6O7S.xNa
inchikey: KCVLTEYALBOUJH-UHFFFAOYSA-M
norman_susdat_id: NS00082689
smiles: OC(=O)c1ccc(c(c1)C(=O)O)S(=O)(=O)O[Na]
inchi:
InChI=1/C8H6O7S.Na/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12;/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);/q;+1/p-1/rC8H5NaO7S/c9-16-17(14,15)6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)


name: L-lysine mono(3-methyl-2-oxobutyrate)
cas: 78000-30-3
formula: C6H14N2O2.C5H8O3
inchikey: VRFAQQYAKWMFLR-JEDNCBNOSA-N
norman_susdat_id: NS00089384
smiles: CC(C)C(=O)C(=O)O.NCCCC[C@H](N)C(=O)O
inchi:
InChI=1/C6H14N2O2.C5H8O3/c7-4-2-1-3-5(8)6(9)10;1-3(2)4(6)5(7)8/h5H,1-4,7-8H2,(H,9,10);3H,1-2H3,(H,7,8)


name: L-lysine mono(4-methyl-2-oxovalerate)
cas: 78000-32-5
formula: C6H14N2O2.C6H10O3
inchikey: AZOLWFLKEMTKDO-JEDNCBNOSA-N
norman_susdat_id: NS00089385
smiles: CC(C)CC(=O)C(=O)O.NCCCC[C@H](N)C(=O)O
inchi:
InChI=1/C6H14N2O2.C6H10O3/c7-4-2-1-3-5(8)6(9)10;1-4(2)3-5(7)6(8)9/h5H,1-4,7-8H2,(H,9,10);4H,3H2,1-2H3,(H,8,9)


name: L-lysine mono(benzenepyruvate)
cas: 78000-36-9
formula: C9H8O3.C6H14N2O2
inchikey: ACJBRZHLANZBOR-ZSCHJXSPSA-N
norman_susdat_id: NS00089582
smiles: NCCCC[C@H](N)C(=O)O.OC(=O)C(=O)Cc1ccccc1
inchi:
InChI=1/C9H8O3.C6H14N2O2/c10-8(9(11)12)6-7-4-2-1-3-5-7;7-4-2-1-3-5(8)6(9)10/h1-5H,6H2,(H,11,12);5H,1-4,7-8H2,(H,9,10)


name: L-histidine mono(3-methyl-2-oxobutyrate)
cas: 78000-39-2
formula: C6H9N3O2.C5H8O3
inchikey: TWBDHGZHCGZKOQ-JEDNCBNOSA-N
norman_susdat_id: NS00089585
smiles: CC(C)C(=O)C(=O)O.N[C@@H](Cc1c[nH]cn1)C(=O)O
inchi:
InChI=1/C6H9N3O2.C5H8O3/c7-5(6(10)11)1-4-2-8-3-9-4;1-3(2)4(6)5(7)8/h2-3,5H,1,7H2,(H,8,9)(H,10,11);3H,1-2H3,(H,7,8)


name: L-histidine mono(4-methyl-2-oxovalerate)
cas: 78000-40-5
formula: C6H10O3.C6H9N3O2
inchikey: SEGLGXWKMQWPCB-JEDNCBNOSA-N
norman_susdat_id: NS00089586
smiles: CC(C)CC(=O)C(=O)O.N[C@@H](Cc1c[nH]cn1)C(=O)O
inchi:
InChI=1/C6H9N3O2.C6H10O3/c7-5(6(10)11)1-4-2-8-3-9-4;1-4(2)3-5(7)6(8)9/h2-3,5H,1,7H2,(H,8,9)(H,10,11);4H,3H2,1-2H3,(H,8,9)


name: 11a-hydroxyandrosta-1,4-diene-3,17-dione
cas: 7801-18-5
chebiid: CHEBI:34139
formula: C19H24O3
inchikey: ZHOLUHXKCIXGSR-GBHAUCNQSA-N
norman_susdat_id: NS00046927
pubchem_cid: 111337
smiles: O=C1C=CC2(C(=C1)CCC3C4CCC(=O)C4(C)CC(O)C32)C
inchi:
InChI=1/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h7-9,13-15,17,21H,3-6,10H2,1-2H3


name: N-[N-[(benzyloxy)carbonyl]-L-leucyl]-L-valine
cas: 7801-70-9
dtxsid: DTXSID20999265
formula: C19H28N2O5
inchikey: MUJSLBXYEJRINU-HOTGVXAUSA-N
norman_susdat_id: NS00046928
pubchem_cid: 14488993
smiles: O=C(OCC=1C=CC=CC1)NC(C(=O)NC(C(=O)O)C(C)C)CC(C)C
inchi:
InChI=1/C19H28N2O5/c1-12(2)10-15(17(22)21-16(13(3)4)18(23)24)20-19(25)26-11-14-8-6-5-7-9-14/h5-9,12-13,15-16H,10-11H2,1-4H3,(H,20,25)(H,21,22)(H,23,24)


name: N-[N-(benzyloxycarbonyl)-L-leucyl]-L-leucine
cas: 7801-71-0
dtxsid: DTXSID80999266
formula: C20H30N2O5
inchikey: XGJGWYRHLPSMLW-IRXDYDNUSA-N
norman_susdat_id: NS00046929
pubchem_cid: 7299379
smiles: O=C(OCC=1C=CC=CC1)NC(C(=O)NC(C(=O)O)CC(C)C)CC(C)C
inchi:
InChI=1/C20H30N2O5/c1-13(2)10-16(18(23)21-17(19(24)25)11-14(3)4)22-20(26)27-12-15-8-6-5-7-9-15/h5-9,13-14,16-17H,10-12H2,1-4H3,(H,21,23)(H,22,26)(H,24,25)


name: 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
cas: 78015-65-3
dtxsid: DTXSID30999276
formula: C15H9ClF6N2O
inchikey: KQVGGZLNNQMNJX-UHFFFAOYSA-N
norman_susdat_id: NS00059017
pubchem_cid: 3018749
smiles: O=C(NC1=CC=CC(=C1)C(F)(F)F)NC2=CC=C(C(Cl)=C2)C(F)(F)F
inchi:
InChI=1/C15H9ClF6N2O/c16-12-7-10(4-5-11(12)15(20,21)22)24-13(25)23-9-3-1-2-8(6-9)14(17,18)19/h1-7H,(H2,23,24,25)


name: 4-O-Desmethyl 4-O-Ethyl Trimethoprim
cas: 78025-68-0
chemspiderid: 10442133
dtxsid: DTXSID30877863
formula: C15H20N4O3
inchikey: XWUQANDETYXOIU-UHFFFAOYSA-N
norman_susdat_id: NS00040594
pubchem_cid: 12752253
smiles: CCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
inchi:
InChI=1S/C15H20N4O3/c1-4-22-13-11(20-2)6-9(7-12(13)21-3)5-10-8-18-15(17)19-14(10)16/h6-8H,4-5H2,1-3H3,(H4,16,17,18,19)


cas: 780750-65-4
formula: C32H38F2N2O5S2
inchikey: SCXSQUUTGCWHFU-WJOKGBTCSA-N
norman_susdat_id: NS00072177
pubchem_cid: 16007088
smiles: CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](c2ccc(S(C)(=O)=O)cc2)c2cc(F)cc(F)c2)CC1
name:
N-{1-[3-(3,5-difluorophenyl)-3-(4-methanesulfonylphenyl)propyl]piperidin-4-yl}-n-ethyl-2-(4-methanesulfonylphenyl)acetamide

inchi:
InChI=1S/C32H38F2N2O5S2/c1-4-36(32(37)19-23-5-9-29(10-6-23)42(2,38)39)28-13-16-35(17-14-28)18-15-31(25-20-26(33)22-27(34)21-25)24-7-11-30(12-8-24)43(3,40)41/h5-12,20-22,28,31H,4,13-19H2,1-3H3/t31-/m1/s1


name: 2-[2-[2-[(1-oxohexadecyl)oxy]ethoxy]ethoxy]ethyl stearate
cas: 78101-25-4
dtxsid: DTXSID00999329
formula: C40H78O6
inchikey: GLAJMFARNFZCGO-UHFFFAOYSA-N
norman_susdat_id: NS00059043
pubchem_cid: 3018753
smiles: O=C(OCCOCCOCCOC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC
inchi:
InChI=1/C40H78O6/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(42)46-38-36-44-34-33-43-35-37-45-39(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h3-38H2,1-2H3


name: 2-(2-hydroxypropyl)-9-methoxy-1H-xantheno[2,1,9-def]isoquinoline-1,3(2H)-dione
cas: 78108-20-0
dtxsid: DTXSID70888534
formula: C22H17NO5
inchikey: WAFXHZYMBOUWSM-UHFFFAOYSA-N
norman_susdat_id: NS00058519
pubchem_cid: 21156136
smiles: O=C1C2=CC=C3OC4=CC=C(OC)C=C4C=5C=CC(C(=O)N1CC(O)C)=C2C35
inchi:
InChI=1/C22H17NO5/c1-11(24)10-23-21(25)14-5-4-13-16-9-12(27-2)3-7-17(16)28-18-8-6-15(22(23)26)19(14)20(13)18/h3-9,11,24H,10H2,1-2H3


name: Aztreonam
cas: 78110-38-0
chebiid: CHEBI:161680
chemspiderid: 4674940
dtxsid: DTXSID0022640
formula: C13H17N5O8S2
inchikey: WZPBZJONDBGPKJ-VEHQQRBSSA-N
norman_susdat_id: NS00002436
pubchem_cid: 9568617
smiles: C[C@H]1[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)c2csc([NH3+])n2)C(=O)N1S([O-])(=O)=O
inchi:
InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8-/t5-,7-/m0/s1


name: Okadaic acid
cas: 78111-17-8
chemspiderid: 4510235
dtxsid: DTXSID60880002
formula: C44H68O13
inchikey: QNDVLZJODHBUFM-UHFFFAOYSA-N
norman_susdat_id: NS00007343
pubchem_cid: 4584
inchi:
InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)

smiles:
CC(CC(O)C1OC2CCC3(CCC(O3)C=CC(C)C3CC(C)=CC4(OC(CC(C)(O)C(O)=O)CCC4O)O3)OC2C(O)C1=C)C1OC2(CCCCO2)CCC1C


name: Telcagepant
cas: 781649-09-0
dtxsid: DTXSID50999410
formula: C26H27F5N6O3
inchikey: CGDZXLJGHVKVIE-DNVCBOLYSA-N
norman_susdat_id: NS00071851
pubchem_cid: 11319053
smiles: O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
inchi:
InChI=1S/C26H27F5N6O3/c27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)36(13-15)14-26(29,30)31)33-24(39)35-11-8-16(9-12-35)37-20-5-2-10-32-22(20)34-25(37)40/h1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40)/t15-,19-/m1/s1


cas: 78181-99-4
chemspiderid: 4945549
dtxsid: DTXSID30888535
formula: C35H46N5O4
inchikey: LOIBKNKBFZKAQY-AMLXCYGQSA-N
norman_susdat_id: NS00001709
pubchem_cid: 6441373
smiles: CCN(CC)c1ccc(C=C(/C#N)C(=O)OCCC[N+](C)(C)CCOC(=O)C(=Cc2ccc(cc2)N(CC)CC)C#N)cc1
name:
1-Propanaminium, 3-[[2-cyano-3-[4-(diethylamino)phenyl]-1-oxo-2-propen-1-yl]oxy]-N-[2-[[2-cyano-3-[4-(diethylamino)phenyl]-1-oxo-2-propen-1-yl]oxy]ethyl]-N,N-dimethyl-, chloride (1:1)

inchi:
InChI=1S/C35H46N5O4/c1-7-38(8-2)32-16-12-28(13-17-32)24-30(26-36)34(41)43-22-11-20-40(5,6)21-23-44-35(42)31(27-37)25-29-14-18-33(19-15-29)39(9-3)10-4/h12-19,24-25H,7-11,20-23H2,1-6H3/q+1/b30-24+,31-25+


cas: 78182-42-0
formula: C23H32O12Sn
inchikey: VDPFVSYDUINPAQ-WYLUVXEQSA-K
norman_susdat_id: NS00057976
pubchem_cid: 53436856
smiles: O=C(OC)C=CC(=O)O[Sn](OC(=O)C=CC(=O)OC)(OC(=O)C=CC(=O)OC)CCCCCCCC
name:
Methyl (Z,Z,Z)-8-[(4-methoxy-1,4-dioxobut-2-enyl)oxy]-8-octyl-3,6,10-trioxo-2,7,9-trioxa-8-stannatrideca-4,11-dien-13-oate

inchi:
InChI=1/C8H17.3C5H6O4.Sn/c1-3-5-7-8-6-4-2;3*1-9-5(8)3-2-4(6)7;/h1,3-8H2,2H3;3*2-3H,1H3,(H,6,7);/q;;;;+3/p-3/rC23H32O12Sn/c1-5-6-7-8-9-10-17-36(33-21(27)14-11-18(24)30-2,34-22(28)15-12-19(25)31-3)35-23(29)16-13-20(26)32-4/h11-16H,5-10,17H2,1-4H3


name: Furoxicillin
cas: 78186-33-1
chemspiderid: 16736676
formula: C21H21N3O6S1
inchikey: BWENFVHXWNVVGN-HANWARPLSA-N
norman_susdat_id: NS00011645
pubchem_cid: NA
smiles: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccc(cc3)O)/N=C/c4ccco4)C(=O)O)C
inchi:
InChI=1S/C21H21N3O6S/c1-21(2)16(20(28)29)24-18(27)15(19(24)31-21)23-17(26)14(11-5-7-12(25)8-6-11)22-10-13-4-3-9-30-13/h3-10,14-16,19,25H,1-2H3,(H,23,26)(H,28,29)/b22-10+/t14-,15-,16+,19-/m1/s1


name: 12-Oxo-N-phenyl-12H-phthaloperine-6-sulphonamide
cas: 78197-01-0
chemspiderid: 21163233
dtxsid: DTXSID30228831
formula: C24H15N3O3S1
inchikey: QUIYYCNIFZFAID-UHFFFAOYSA-N
norman_susdat_id: NS00037974
pubchem_cid: 71301106
smiles: O=C1n2c(nc3c(ccc4c3c2ccc4)S(=O)(=O)Nc2ccccc2)c2ccccc12
inchi:
InChI=1S/C24H15N3O3S/c28-24-18-11-5-4-10-17(18)23-25-22-20(31(29,30)26-16-8-2-1-3-9-16)14-13-15-7-6-12-19(21(15)22)27(23)24/h1-14,26H


name: 12-Oxo-N-phenyl-12H-phthaloperine-4-sulphonamide
cas: 78197-02-1
chemspiderid: 21163234
dtxsid: DTXSID90228832
formula: C24H15N3O3S1
inchikey: KXPFOFOHPNXZCZ-UHFFFAOYSA-N
norman_susdat_id: NS00037975
pubchem_cid: 71301116
smiles: O=C1n2c(nc3c4c2cccc4c(cc3)S(=O)(=O)Nc2ccccc2)c2ccccc12
inchi:
InChI=1S/C24H15N3O3S/c28-24-17-10-5-4-9-16(17)23-25-19-13-14-21(18-11-6-12-20(22(18)19)27(23)24)31(29,30)26-15-7-2-1-3-8-15/h1-14,26H


name: Sodium 2-octyldodecyl sulphate
cas: 78204-54-3
dtxsid: DTXSID20999442
formula: C20H42O4S
inchikey: YVYSGBVJJBSTII-UHFFFAOYSA-M
norman_susdat_id: NS00057978
pubchem_cid: 6365778
smiles: [Na+].O=S(=O)([O-])OCC(CCCCCCCC)CCCCCCCCCC
inchi:
InChI=1/C20H42O4S.Na/c1-3-5-7-9-11-12-14-16-18-20(19-24-25(21,22)23)17-15-13-10-8-6-4-2;/h20H,3-19H2,1-2H3,(H,21,22,23);/q;+1/p-1


name: Piribedil hydrochloride
cas: 78213-63-5
dtxsid: DTXSID20228860
formula: C16H19ClN4O2
inchikey: VRSRBPOCDOKYKT-UHFFFAOYSA-N
norman_susdat_id: NS00076221
smiles: Cl.C(N1CCN(CC1)C1=NC=CC=N1)C1=CC2=C(OCO2)C=C1
inchi:
InChI=1S/C16H18N4O2.ClH/c1-4-17-16(18-5-1)20-8-6-19(7-9-20)11-13-2-3-14-15(10-13)22-12-21-14;/h1-5,10H,6-9,11-12H2;1H


name: Perfluoroheptanoic anhydride
cas: 78225-99-7
dtxsid: DTXSID80379822
formula: C14F26O3
inchikey: NWDZSYHMBYNCRO-UHFFFAOYSA-N
norman_susdat_id: NS00111569
smiles: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C14F26O3/c15-3(16,5(19,20)7(23,24)9(27,28)11(31,32)13(35,36)37)1(41)43-2(42)4(17,18)6(21,22)8(25,26)10(29,30)12(33,34)14(38,39)40


cas: 782479-03-2
dtxsid: DTXSID70897646
norman_susdat_id: NS00111541
name:
2-Propenoic acid, 2-[[(heptadecafluorooctyl)sulfonyl]propylamino]ethyl ester, polymer with α-(1-oxo-2-propenyl)-ω-methoxypoly(oxy-1,2-ethanediyl), graft (9CI)


cas: 782487-28-9
formula: C20H35NO2
inchikey: MDEJTPWQNNMAQF-BVMLLJBZSA-N
norman_susdat_id: NS00073600
pubchem_cid: 76965484
smiles: C=C1CC[C@H]2[C@H](CN)[C@@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C
name:
4-[4-(aminomethyl)-7a-methyl-1-methylidene-octahydro-1h-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol

inchi:
InChI=1S/C20H35NO2/c1-13-4-5-17-16(11-21)18(7-9-19(13,17)2)20(3)8-6-15(23)10-14(20)12-22/h14-18,22-23H,1,4-12,21H2,2-3H3/t14-,15+,16+,17+,18+,19-,20+/m1/s1


cas: 78260-87-4
chemspiderid: NA
dtxsid: DTXSID80228922
formula: C45H60N4O12
inchikey: CZJPAXJJFQZCKV-UHFFFAOYSA-N
norman_susdat_id: NS00037978
pubchem_cid: 44148830
name:
(1-Methylethylidene)bis(4,1-cyclohexanediyloxycarbonylimino(methyl-3,1-phenylene)iminocarbonyloxy-2,1-ethanediyl) bismethacrylate

inchi:
InChI=1S/C45H60N4O12/c1-27(2)39(50)56-23-25-58-41(52)46-35-11-9-13-37(29(35)5)48-43(54)60-33-19-15-31(16-20-33)45(7,8)32-17-21-34(22-18-32)61-44(55)49-38-14-10-12-36(30(38)6)47-42(53)59-26-24-57-40(51)28(3)4/h9-14,31-34H,1,3,15-26H2,2,4-8H3,(H,46,52)(H,47,53)(H,48,54)(H,49,55)/t31-,32-,33-,34+

smiles:
CC(=C)C(=O)OCCOC(=O)Nc1cccc(NC(=O)OC2CCC(CC2)C(C)(C)C2CCC(CC2)OC(=O)Nc2c(C)c(NC(=O)OCCOC(=O)C(=C)C)ccc2)c1C


name: Benzenesulfonic acid, 2,2'-[(2,4-dihydroxy-1,3-phenylene)bis(azo-4,1-phenyleneimino)]bis[5-nitro-
cas: 78265-88-0
chemspiderid: 7852177
dtxsid: DTXSID0072859
formula: C30H22N8O12S2
inchikey: PRTJMBOYQRLTOD-UHFFFAOYSA-N
norman_susdat_id: NS00037979
pubchem_cid: NA
inchi:
InChI=1S/C30H22N8O12S2/c39-26-14-13-25(35-33-19-5-1-17(2-6-19)31-23-11-9-21(37(41)42)15-27(23)51(45,46)47)30(40)29(26)36-34-20-7-3-18(4-8-20)32-24-12-10-22(38(43)44)16-28(24)52(48,49)50/h1-16,31-34H,(H,45,46,47)(H,48,49,50)/b35-25+,36-29+

smiles:
OS(=O)(=O)c1c(Nc2ccc(N/N=C/3C=CC(=O)/C(=NNc4ccc(Nc5c(cc(cc5)[N+](=O)[O-])S(=O)(=O)O)cc4)/C3=O)cc2)ccc(c1)[N+](=O)[O-]


name: Mebrofenin
cas: 78266-06-5
chebiid: CHEBI:135608
chemspiderid: 48922
dtxsid: DTXSID1046891
formula: C15H19Br1N2O5
inchikey: MHPZZZZLAQGTHT-UHFFFAOYSA-N
norman_susdat_id: NS00037980
pubchem_cid: 54158
smiles: Cc1cc(C)c(Br)c(C)c1NC(=O)CN(CC(=O)O)CC(=O)O
inchi:
InChI=1S/C15H19BrN2O5/c1-8-4-9(2)15(10(3)14(8)16)17-11(19)5-18(6-12(20)21)7-13(22)23/h4H,5-7H2,1-3H3,(H,17,19)(H,20,21)(H,22,23)


name: Roxatidine
cas: 78273-80-0
chemspiderid: 82423
dtxsid: DTXSID30228937
formula: C17H26N2O3
inchikey: BCCREUFCSIMJFS-UHFFFAOYSA-N
norman_susdat_id: NS00005386
pubchem_cid: 91276
smiles: OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1
inchi:
InChI=1S/C17H26N2O3/c20-14-17(21)18-8-5-11-22-16-7-4-6-15(12-16)13-19-9-2-1-3-10-19/h4,6-7,12,20H,1-3,5,8-11,13-14H2,(H,18,21)


name: Potassium 1,3-dichloro-1,2,3,4-tetrahydro-2,4-dioxoquinazoline-6-sulphonate
cas: 78277-99-3
dtxsid: DTXSID70999619
formula: C8H4Cl2N2O5S
inchikey: OXPREACPCPPQRR-UHFFFAOYSA-M
norman_susdat_id: NS00057980
pubchem_cid: 3018764
smiles: [K+].O=C1C2=CC(=CC=C2N(Cl)C(=O)N1Cl)S(=O)(=O)[O-]
inchi:
InChI=1/C8H4Cl2N2O5S.K/c9-11-6-2-1-4(18(15,16)17)3-5(6)7(13)12(10)8(11)14;/h1-3H,(H,15,16,17);/q;+1/p-1


name: Sodium 1,3-dichloro-1,2,3,4-tetrahydro-2,4-dioxoquinazoline-6-sulphonate
cas: 78278-06-5
formula: C8H4Cl2N2O5S.Na
inchikey: SJDGLZCXJZAMFS-UHFFFAOYSA-M
norman_susdat_id: NS00089153
smiles: [Na+].[O-]S(=O)(=O)c1ccc2N(Cl)C(=O)N(Cl)C(=O)c2c1
inchi:
InChI=1/C8H4Cl2N2O5S.Na/c9-11-6-2-1-4(18(15,16)17)3-5(6)7(13)12(10)8(11)14;/h1-3H,(H,15,16,17);/q;+1/p-1


name: (3ß,16a)-3-(ß-D-glucopyranosyloxy)-16-hydroxyolean-12-en-28-oic acid
cas: 78285-90-2
dtxsid: DTXSID10999638
formula: C36H58O9
inchikey: WYDPEADEZMZKNM-ZBKPBKBGSA-N
norman_susdat_id: NS00058414
pubchem_cid: 476537
smiles: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C3(C)CC1O
inchi:
InChI=1/C36H58O9/c1-31(2)14-15-36(30(42)43)20(16-31)19-8-9-23-33(5)12-11-25(45-29-28(41)27(40)26(39)21(18-37)44-29)32(3,4)22(33)10-13-34(23,6)35(19,7)17-24(36)38/h8,20-29,37-41H,9-18H2,1-7H3,(H,42,43)


cas: 78301-43-6
norman_susdat_id: NS00112997
name:
2,2,4,4-Tetramethyl-20-(2,3-epoxypropyl)-7-oxa-3,20-diazadispiro[5.1.11.2]-heneicosan-21-one, polymer


name: N,N'-Bis(2-((4,6-diamino-1,3,5-triazin-2-yl)amino)ethyl)-1,3,5-triazine-2,4,6-triamine
cas: 78326-97-3
chemspiderid: 10144032
dtxsid: DTXSID80228982
formula: C13H22N18
inchikey: AADKOQARFMAFHR-UHFFFAOYSA-N
norman_susdat_id: NS00037985
pubchem_cid: 11970649
smiles: Nc1nc(NCCNc2nc(NCCNc3nc(N)nc(N)n3)nc(N)n2)nc(N)n1
inchi:
InChI=1S/C13H22N18/c14-5-23-6(15)26-10(25-5)19-1-3-21-12-29-9(18)30-13(31-12)22-4-2-20-11-27-7(16)24-8(17)28-11/h1-4H2,(H5,14,15,19,23,25,26)(H5,16,17,20,24,27,28)(H4,18,21,22,29,30,31)


name: Methyl 2,3-dihydro-2-(3-hydroxy-2-quinolyl)-1,3-dioxo-1H-indene-5-carboxylate
cas: 78333-60-5
dtxsid: DTXSID20999689
formula: C20H13NO5
inchikey: SBUMJOJXIRIWBJ-UHFFFAOYSA-N
norman_susdat_id: NS00058374
pubchem_cid: 3018770
smiles: O=C(OC)C1=CC=C2C(=O)C(C(=O)C2=C1)C3=NC=4C=CC=CC4C=C3O
inchi:
InChI=1/C20H13NO5/c1-26-20(25)11-6-7-12-13(8-11)19(24)16(18(12)23)17-15(22)9-10-4-2-3-5-14(10)21-17/h2-9,16,22H,1H3


name: Abexinostat
cas: 783355-60-2
chebiid: CHEBI:92223
dtxsid: DTXSID30229005
formula: C21H23N3O5
inchikey: MAUCONCHVWBMHK-UHFFFAOYSA-N
norman_susdat_id: NS00070333
pubchem_cid: 11749858
smiles: CN(C)Cc1c(C(=O)NCCOc2ccc(C(=O)NO)cc2)oc2ccccc12
inchi:
InChI=1S/C21H23N3O5/c1-24(2)13-17-16-5-3-4-6-18(16)29-19(17)21(26)22-11-12-28-15-9-7-14(8-10-15)20(25)23-27/h3-10,27H,11-13H2,1-2H3,(H,22,26)(H,23,25)


name: Emopamil
cas: 78370-13-5
dtxsid: DTXSID00883092
formula: C23H30N2
inchikey: DWAWDSVKAUWFHC-QHCPKHFHSA-N
norman_susdat_id: NS00069839
pubchem_cid: 72027
smiles: CC(C)[C@@](C#N)(CCCN(C)CCc1ccccc1)c1ccccc1
inchi:
InChI=1S/C23H30N2/c1-20(2)23(19-24,22-13-8-5-9-14-22)16-10-17-25(3)18-15-21-11-6-4-7-12-21/h4-9,11-14,20H,10,15-18H2,1-3H3/t23-/m0/s1


name: (+/-)-ORG 28611
cas: 784138-08-5
chemspiderid: 30646761
formula: C23H33N3O2
inchikey: ONXJNAIZJKLJGA-UHFFFAOYSA-N
norman_susdat_id: NS00017636
pubchem_cid: 69488934
smiles: CC1CN(CCN1C)C(=O)C2=CN(C3=C2C=CC=C3OC)CC4CCCCC4
inchi:
InChI=1S/C23H33N3O2/c1-17-14-25(13-12-24(17)2)23(27)20-16-26(15-18-8-5-4-6-9-18)22-19(20)10-7-11-21(22)28-3/h7,10-11,16-18H,4-6,8-9,12-15H2,1-3H3


cas: 784189-62-4
dtxsid: DTXSID30895587
formula: C27H12F42I2
inchikey: KPVZOQDUNQYHOB-UHFFFAOYSA-N
norman_susdat_id: NS00110046
name:
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,27,27,27-Dotetracontafluoro-12,16-diiodoheptacosane

inchi:
InChI=1/C27H12F42I2/c28-8(29,10(32,33)12(36,37)14(40,41)16(44,45)18(48,49)20(52,53)22(56,57)24(60,61)26(64,65)66)4-6(70)2-1-3-7(71)5-9(30,31)11(34,35)13(38,39)15(42,43)17(46,47)19(50,51)21(54,55)23(58,59)25(62,63)27(67,68)69/h6-7H,1-5H2

smiles:
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(I)CCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F


name: 10-Deacetyltaxol A
cas: 78432-77-6
chemspiderid: 155831
formula: C45H49NO13
inchikey: TYLVGQKNNUHXIP-MHHARFCSSA-N
norman_susdat_id: NS00093883
pubchem_cid: 137262
smiles:
CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)O


name: 19-Hydroxybaccatin III
cas: 78432-78-7
chemspiderid: 5318151
formula: C31H38O12
inchikey: SYDMVWLQJZBPIU-VHLOTGQHSA-N
norman_susdat_id: NS00093868
pubchem_cid: 4476770
smiles:
CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)CO)OC(=O)C


name: Ceftazidime pentahydrate
cas: 78439-06-2
chebiid: CHEBI:3509
dtxsid: DTXSID0045599
formula: C22H32N6O12S2
inchikey: NMVPEQXCMGEDNH-TZVUEUGBSA-N
norman_susdat_id: NS00076156
smiles: O.O.O.O.O.CC(C)(ON=C(/C(=O)N[C@H]1[C@H]2SCC(C[N+]3=CC=CC=C3)=C(N2C1=O)C([O-])=O)C1=CSC(N)=N1)C(O)=O
inchi:
InChI=1S/C22H22N6O7S2.5H2O/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27;;;;;/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34);5*1H2/b26-13-;;;;;/t14-,18-;;;;;/m1...../s1


name: 2-(3-(Dimethylamino)-2,2-dimethylpropyl)-6-methoxy-1H-benz(de)isoquinoline-1,3(2H)-dione
cas: 78473-06-0
chemspiderid: 21163238
dtxsid: DTXSID20229110
formula: C20H24N2O3
inchikey: XRVZSZJURDQLRU-UHFFFAOYSA-N
norman_susdat_id: NS00037990
pubchem_cid: 13628104
smiles: COc1c2cccc3c(=O)n(CC(C)(C)CN(C)C)c(=O)c(cc1)c23
inchi:
InChI=1S/C20H24N2O3/c1-20(2,11-21(3)4)12-22-18(23)14-8-6-7-13-16(25-5)10-9-15(17(13)14)19(22)24/h6-10H,11-12H2,1-5H3


name: Enterolactone
cas: 78473-71-9
dtxsid: DTXSID0048183
formula: C18H18O4
inchikey: HVDGDHBAMCBBLR-WMLDXEAASA-N
norman_susdat_id: NS00076969
smiles: OC1=CC(C[C@H]2COC(=O)[C@@H]2CC2=CC(O)=CC=C2)=CC=C1
inchi:
InChI=1S/C18H18O4/c19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(14)10-13-4-2-6-16(20)9-13/h1-6,8-9,14,17,19-20H,7,10-11H2/t14-,17+/m0/s1


name: Dicresulene
cas: 78480-14-5
chemspiderid: 64364
dtxsid: DTXSID40229112
formula: C15H16O8S2
inchikey: CRLWISMVRNPGKN-UHFFFAOYSA-N
norman_susdat_id: NS00037992
pubchem_cid: 71229
smiles: Cc1cc(O)c(cc1Cc1c(C)cc(O)c(c1)S(=O)(=O)O)S(=O)(=O)O
inchi:
InChI=1S/C15H16O8S2/c1-8-3-12(16)14(24(18,19)20)6-10(8)5-11-7-15(25(21,22)23)13(17)4-9(11)2/h3-4,6-7,16-17H,5H2,1-2H3,(H,18,19,20)(H,21,22,23)


name: Decyltrimethylammonium isopropyl sulphate
cas: 78480-15-6
formula: C13H30N.C3H7O4S
inchikey: FVNASDSQHZCOCN-UHFFFAOYSA-M
norman_susdat_id: NS00089175
smiles: CCCCCCCCCC[N+](C)(C)C.CC(C)OS(=O)(=O)[O-]
inchi:
InChI=1/C13H30N.C3H8O4S/c1-5-6-7-8-9-10-11-12-13-14(2,3)4;1-3(2)7-8(4,5)6/h5-13H2,1-4H3;3H,1-2H3,(H,4,5,6)/q+1;/p-1


name: Dodecyltrimethylammonium isopropyl sulphate
cas: 78480-16-7
formula: C15H34N.C3H7O4S
inchikey: YUCIFAZCIIGUBF-UHFFFAOYSA-M
norman_susdat_id: NS00089818
smiles: CCCCCCCCCCCC[N+](C)(C)C.CC(C)OS(=O)(=O)[O-]
inchi:
InChI=1/C15H34N.C3H8O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4;1-3(2)7-8(4,5)6/h5-15H2,1-4H3;3H,1-2H3,(H,4,5,6)/q+1;/p-1


name: Hexadecyltrimethylammonium isopropyl sulphate
cas: 78480-17-8
formula: C19H42N.C3H7O4S
inchikey: TYZDCXVTANEDCG-UHFFFAOYSA-M
norman_susdat_id: NS00089350
smiles: CCCCCCCCCCCCCCCC[N+](C)(C)C.CC(C)OS(=O)(=O)[O-]
inchi:
InChI=1/C19H42N.C3H8O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-3(2)7-8(4,5)6/h5-19H2,1-4H3;3H,1-2H3,(H,4,5,6)/q+1;/p-1


name: Trimethyl(octadecyl)ammonium isopropyl sulphate
cas: 78480-18-9
formula: C21H46N.C3H7O4S
inchikey: XOBCXKVCJVXZGZ-UHFFFAOYSA-M
norman_susdat_id: NS00089819
smiles: CCCCCCCCCCCCCCCCCC[N+](C)(C)C.CC(C)OS(=O)(=O)[O-]
inchi:
InChI=1/C21H46N.C3H8O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;1-3(2)7-8(4,5)6/h5-21H2,1-4H3;3H,1-2H3,(H,4,5,6)/q+1;/p-1


name: Trimethyloctylammonium isopropyl sulphate
cas: 78480-19-0
formula: C11H26N.C3H7O4S
inchikey: MECHTLVCMVFLSY-UHFFFAOYSA-M
norman_susdat_id: NS00089176
smiles: CCCCCCCC[N+](C)(C)C.CC(C)OS(=O)(=O)[O-]
inchi:
InChI=1/C11H26N.C3H8O4S/c1-5-6-7-8-9-10-11-12(2,3)4;1-3(2)7-8(4,5)6/h5-11H2,1-4H3;3H,1-2H3,(H,4,5,6)/q+1;/p-1


name: Trimethyltetradecylammonium isopropyl sulphate
cas: 78480-20-3
formula: C17H38N.C3H7O4S
inchikey: XGMAZIKKMZJPKT-UHFFFAOYSA-M
norman_susdat_id: NS00089820
smiles: CCCCCCCCCCCCCC[N+](C)(C)C.CC(C)OS(=O)(=O)[O-]
inchi:
InChI=1/C17H38N.C3H8O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4;1-3(2)7-8(4,5)6/h5-17H2,1-4H3;3H,1-2H3,(H,4,5,6)/q+1;/p-1


name: 2-ethylhexyl 4-[[[[4-[[(2-ethylhexyl)oxy]carbonyl]phenyl]amino]methylene]amino]benzoate
cas: 78480-23-6
dtxsid: DTXSID20888549
formula: C31H44N2O4
inchikey: PKKUYZUMEURUIE-UHFFFAOYSA-N
norman_susdat_id: NS00058468
pubchem_cid: 174142
smiles: O=C(OCC(CC)CCCC)C1=CC=C(N=CNC2=CC=C(C=C2)C(=O)OCC(CC)CCCC)C=C1
inchi:
InChI=1/C31H44N2O4/c1-5-9-11-24(7-3)21-36-30(34)26-13-17-28(18-14-26)32-23-33-29-19-15-27(16-20-29)31(35)37-22-25(8-4)12-10-6-2/h13-20,23-25H,5-12,21-22H2,1-4H3,(H,32,33)


name: 1-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylbutan-1-one (MDPBP)
cas: 784985-33-7
chemspiderid: 52084589
formula: C15H19N1O3
inchikey: OLVLMDVPMCIBQW-UHFFFAOYSA-N
norman_susdat_id: NS00015444
pubchem_cid: 71300672
smiles: CCC(C(=O)C1=CC2=C(C=C1)OCO2)N3CCCC3
inchi:
InChI=1S/C15H19NO3/c1-2-12(16-7-3-4-8-16)15(17)11-5-6-13-14(9-11)19-10-18-13/h5-6,9,12H,2-4,7-8,10H2,1H3


name: SSR126768
cas: 785048-28-4
chemspiderid: NA
formula: C33H31Cl2N3O4
inchikey: UENRBNCNIZQNTR-XIFFEERXSA-N
norman_susdat_id: NS00015635
pubchem_cid: 10461270
smiles: CCN(CC1=CN=CC=C1)C(=O)C2=CC(=C(C=C2)Cl)C3(C4=C(C=CC(=C4)Cl)N(C3=O)CC5=C(C=C(C=C5)OC)OC)C
inchi:
InChI=1S/C33H31Cl2N3O4/c1-5-37(19-21-7-6-14-36-18-21)31(39)22-9-12-28(35)26(15-22)33(2)27-16-24(34)10-13-29(27)38(32(33)40)20-23-8-11-25(41-3)17-30(23)42-4/h6-18H,5,19-20H2,1-4H3/t33-/m0/s1


name: Sodium 1-amino-9,10-dihydro-4-[(3-methoxyphenyl)amino]-9,10-dioxoanthracene-2-sulphonate
cas: 78510-28-8
formula: C21H16N2O6S.Na
inchikey: JPTNNWGUNYMLDB-UHFFFAOYSA-M
norman_susdat_id: NS00089351
smiles: [Na+].COc1cccc(Nc2cc(c(N)c3C(=O)c4ccccc4C(=O)c23)S(=O)(=O)[O-])c1
inchi:
InChI=1/C21H16N2O6S.Na/c1-29-12-6-4-5-11(9-12)23-15-10-16(30(26,27)28)19(22)18-17(15)20(24)13-7-2-3-8-14(13)21(18)25;/h2-10,23H,22H2,1H3,(H,26,27,28);/q;+1/p-1


name: 3-[[4-[(6,7-dichlorobenzothiazol-2-yl)azo]-3-methylphenyl]ethylamino]propiononitrile
cas: 78520-83-9
formula: C19H17Cl2N5S
inchikey: CMEXZDOMJFDAOA-UHFFFAOYSA-N
norman_susdat_id: NS00059463
pubchem_cid: 21149571
smiles: N#CCCN(C1=CC=C(N=NC2=NC=3C=CC(Cl)=C(Cl)C3S2)C(=C1)C)CC
inchi:
InChI=1/C19H17Cl2N5S/c1-3-26(10-4-9-22)13-5-7-15(12(2)11-13)24-25-19-23-16-8-6-14(20)17(21)18(16)27-19/h5-8,11H,3-4,10H2,1-2H3


name: Hexanoic acid, 6-[[(4-methylphenyl)sulfonyl]amino]-
cas: 78521-39-8
chemspiderid: 86501
dtxsid: DTXSID2074374
formula: C13H19N1O4S1
inchikey: GLKZGJGPYOFPKV-UHFFFAOYSA-N
norman_susdat_id: NS00007747
pubchem_cid: 95822
smiles: Cc1ccc(cc1)S(=O)(=O)NCCCCCC(O)=O
inchi:
InChI=1S/C13H19NO4S/c1-11-6-8-12(9-7-11)19(17,18)14-10-4-2-3-5-13(15)16/h6-9,14H,2-5,10H2,1H3,(H,15,16)


name: 5-oxo-DL-proline, compound with ethyl N2-undecanoyl-L-argininate (1:1)
cas: 78525-16-3
dtxsid: DTXSID00999824
formula: C19H38N4O3
inchikey: YNVFNJPIGOYERD-IOIXYPRTSA-N
norman_susdat_id: NS00059464
pubchem_cid: 59366294
smiles: O=C(NC(C(=O)OCC)CCCNC(=N)N)CCCCCCCCCC.O=C1NC(C(=O)O)CC1
inchi:
InChI=1/C19H38N4O3.C5H7NO3/c1-3-5-6-7-8-9-10-11-14-17(24)23-16(18(25)26-4-2)13-12-15-22-19(20)21;7-4-2-1-3(6-4)5(8)9/h16H,3-15H2,1-2H3,(H,23,24)(H4,20,21,22);3H,1-2H2,(H,6,7)(H,8,9)


name: 3-[2-[2-[[4-[(2-chloro-4,6-dinitrophenyl)azo]-1-naphthyl]amino]ethoxy]ethoxy]propiononitrile
cas: 78527-62-5
formula: C23H23ClN6O6
inchikey: GQAXXEGVBFWQPK-UHFFFAOYSA-N
norman_susdat_id: NS00058018
pubchem_cid: 3018779
smiles: N#CCCOCCOCCNC1=CC=C(N=NC2=C(Cl)C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])C=3C=CC=CC13
inchi:
InChI=1/C23H21ClN6O6/c24-19-14-16(29(31)32)15-22(30(33)34)23(19)28-27-21-7-6-20(17-4-1-2-5-18(17)21)26-9-11-36-13-12-35-10-3-8-25/h1-2,4-7,14-15,26H,3,9-13H2


name: 3-[2-[2-(1-naphthylamino)ethoxy]ethoxy]propiononitrile
cas: 78527-63-6
dtxsid: DTXSID60999825
formula: C17H20N2O2
inchikey: RDINMGBRZOIOLS-UHFFFAOYSA-N
norman_susdat_id: NS00058400
pubchem_cid: 3018780
smiles: N#CCCOCCOCCNC1=CC=CC=2C=CC=CC21
inchi:
InChI=1/C17H20N2O2/c18-9-4-11-20-13-14-21-12-10-19-17-8-3-6-15-5-1-2-7-16(15)17/h1-3,5-8,19H,4,10-14H2


name: 1-(4-(trans-4-pentylcyclohexyl)phenyl)ethanone
cas: 78531-59-6
chemspiderid: 24590727
formula: C19H28O1
inchikey: ALIWXHRFAQHUSM-KCKOCUFDSA-N
norman_susdat_id: NS00003494
pubchem_cid: NA
smiles: CCCCC[C@H]1CCC(CC1)c1ccc(cc1)C(C)=O
inchi:
InChI=1S/C19H28O/c1-3-4-5-6-16-7-9-18(10-8-16)19-13-11-17(12-14-19)15(2)20/h11-14,16,18H,3-10H2,1-2H3/t16-,18?


name: 1-(4-(trans-4-heptylcyclohexyl)phenyl)ethane
cas: 78531-60-9
chemspiderid: NA
formula: C21H34
inchikey: JPFDYODECHJOKG-JZEGNIGUSA-N
norman_susdat_id: NS00002532
pubchem_cid: NA
smiles: CCCCCCC[C@H]1CCC(CC1)c1ccc(CC)cc1
inchi:
InChI=1S/C21H34/c1-3-5-6-7-8-9-19-12-16-21(17-13-19)20-14-10-18(4-2)11-15-20/h10-11,14-15,19,21H,3-9,12-13,16-17H2,1-2H3/t19-,21?


name: 1-Phenyl-2-(4-propylcyclohexyl)ethan-1-one
cas: 78531-61-0
chemspiderid: 534713
dtxsid: DTXSID30607147
formula: C17H24O1
inchikey: UWGGZNZTKLZDNU-GBANJREWSA-N
norman_susdat_id: NS00005421
pubchem_cid: NA
smiles: CCC[C@H]1CCC(CC1)c1ccc(cc1)C(C)=O
inchi:
InChI=1S/C17H24O/c1-3-4-14-5-7-16(8-6-14)17-11-9-15(10-12-17)13(2)18/h9-12,14,16H,3-8H2,1-2H3/t14-,16?


name: 5-oxo-DL-proline, compound with ethyl N2-lauroyl-L-lysinate (1:1)
cas: 78535-49-6
dtxsid: DTXSID40999828
formula: C20H40N2O3
inchikey: RIYUNYCKKWHMRV-ZZAUXRJKSA-N
norman_susdat_id: NS00058470
pubchem_cid: 18762045
smiles: O=C(NC(C(=O)OCC)CCCCN)CCCCCCCCCCC.O=C1NC(C(=O)O)CC1
inchi:
InChI=1/C20H40N2O3.C5H7NO3/c1-3-5-6-7-8-9-10-11-12-16-19(23)22-18(15-13-14-17-21)20(24)25-4-2;7-4-2-1-3(6-4)5(8)9/h18H,3-17,21H2,1-2H3,(H,22,23);3H,1-2H2,(H,6,7)(H,8,9)


name: Bis(2-ethylhexyl) hydrogen phosphate, compound with morpholine (1:1)
cas: 78543-31-4
formula: C16H35O4P.C4H9NO
inchikey: YMTGVLJHVUTIHW-UHFFFAOYSA-N
norman_susdat_id: NS00089821
smiles: CCCCC(CC)COP(=O)(O)OCC(CC)CCCC.C1COCCN1
inchi:
InChI=1/C16H35O4P.C4H9NO/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2;1-3-6-4-2-5-1/h15-16H,5-14H2,1-4H3,(H,17,18);5H,1-4H2


name: 1H,1H,2H,2H-Perfluorodecyltrichlorosilane
cas: 78560-44-8
dtxsid: DTXSID2074376
formula: C10H4Cl3F17Si
inchikey: VIFIHLXNOOCGLJ-UHFFFAOYSA-N
norman_susdat_id: NS00109552
smiles: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[Si](Cl)(Cl)Cl
inchi:
InChI=1S/C10H4Cl3F17Si/c11-31(12,13)2-1-3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)30/h1-2H2


name: Phosphoric acid, dodecyl ester, compd. with 2-aminoethanol
cas: 78564-59-7
formula: -
inchikey: LQNRPMPBDYBWMW-UHFFFAOYSA-N
norman_susdat_id: NS00091085
smiles: CCCCCCCCCCCCOP(=O)(O)O.NCCO
inchi:
InChI=1/C12H27O4P.C2H7NO/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;3-1-2-4/h2-12H2,1H3,(H2,13,14,15);4H,1-3H2


name: Dodecyl dihydrogen 2-hydroxypropane-1,2,3-tricarboxylate
cas: 78568-45-3
dtxsid: DTXSID20999841
formula: C18H32O7
inchikey: WEKLUCWCJWZVGP-UHFFFAOYSA-N
norman_susdat_id: NS00062326
pubchem_cid: 13008589
smiles: O=C(O)CC(O)(C(=O)O)CC(=O)OCCCCCCCCCCCC
inchi:
InChI=1/C18H32O7/c1-2-3-4-5-6-7-8-9-10-11-12-25-16(21)14-18(24,17(22)23)13-15(19)20/h24H,2-14H2,1H3,(H,19,20)(H,22,23)


name: Tris(2-hydroxyethyl)ammonium 2-ethylhexyl sulphate
cas: 78568-66-8
formula: C8H18O4S.C6H15NO3
inchikey: BPULLWPYXHWDCK-UHFFFAOYSA-N
norman_susdat_id: NS00090393
smiles: CCCCC(CC)COS(=O)(=O)[O-].OCC[NH+](CCO)CCO
inchi:
InChI=1/C8H18O4S.C6H15NO3/c1-3-5-6-8(4-2)7-12-13(9,10)11;8-4-1-7(2-5-9)3-6-10/h8H,3-7H2,1-2H3,(H,9,10,11);8-10H,1-6H2


name: Hexythiazox
cas: 78587-05-0
chebiid: CHEBI:39328
chemspiderid: 3753586
dtxsid: DTXSID7024299
formula: C17H21Cl1N2O2S1
inchikey: XGWIJUOSCAQSSV-XHDPSFHLSA-N
norman_susdat_id: NS00000151
pubchem_cid: 4560140
smiles: C[C@H]1[C@@H](SC(=O)N1C(=O)NC1CCCCC1)C1=CC=C(Cl)C=C1
inchi:
InChI=1/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21)/t11-,15+/s2


name: Amorolfine
cas: 78613-35-1
chebiid: CHEBI:599440
chemspiderid: 49010
dtxsid: DTXSID0046690
formula: C21H35N1O1
inchikey: MQHLMHIZUIDKOO-AYHJJNSGSA-N
norman_susdat_id: NS00010653
pubchem_cid: 54260
smiles: CCC(C)(C)c1ccc(cc1)CC(C)CN2C[C@H](O[C@H](C2)C)C
inchi:
InChI=1S/C21H35NO/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22/h8-11,16-18H,7,12-15H2,1-6H3/t16?,17-,18+


name: Heptyl-Beta-D-Glucopyranoside
cas: 78617-12-6
dtxsid: DTXSID90905277
formula: C13H26O6
inchikey: NIDYWHLDTIVRJT-UJPOAAIJSA-N
norman_susdat_id: NS00072603
pubchem_cid: 448173
smiles: CCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
inchi:
InChI=1S/C13H26O6/c1-2-3-4-5-6-7-18-13-12(17)11(16)10(15)9(8-14)19-13/h9-17H,2-8H2,1H3/t9-,10-,11+,12-,13-/m1/s1


name: 2-[2-[(1-oxohexadecyl)oxy]ethoxy]ethyl stearate
cas: 78617-13-7
dtxsid: DTXSID20999907
formula: C38H74O5
inchikey: MCLNYOLKHHBCPJ-UHFFFAOYSA-N
norman_susdat_id: NS00060668
pubchem_cid: 3018784
smiles: O=C(OCCOCCOC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC
inchi:
InChI=1/C38H74O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(40)43-36-34-41-33-35-42-37(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h3-36H2,1-2H3


name: 6,7,8,14-tetradehydro-4,5a-epoxy-3,6-dimethoxy-17-methylmorphinan acetate
cas: 78619-37-1
formula: C19H21NO3.C2H4O2
inchikey: IPHPUWXFGIFNTP-JFYDKBSOSA-N
norman_susdat_id: NS00091086
smiles: COC1=CC=C2[C@H]3Cc4ccc(OC)c5O[C@@H]1[C@]2(CCN3C)c45.CC(=O)O
inchi:
InChI=1/C19H21NO3.C2H4O2/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20;1-2(3)4/h4-7,13,18H,8-10H2,1-3H3;1H3,(H,3,4)


name: Roxatidine
cas: 78628-28-1
chebiid: CHEBI:94758
dtxsid: DTXSID2048325
formula: C19H28N2O4
inchikey: SMTZFNFIKUPEJC-UHFFFAOYSA-N
norman_susdat_id: NS00099003
pubchem_cid: 5105
smiles: CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1
inchi:
InChI=1S/C19H28N2O4/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23)


name: Terbinafine hydrochloride
cas: 78628-80-5
chebiid: CHEBI:77614
dtxsid: DTXSID90229223
formula: C21H26ClN
inchikey: BWMISRWJRUSYEX-SZKNIZGXSA-N
norman_susdat_id: NS00076449
smiles: Cl.CN(CC=CC#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12
inchi:
InChI=1S/C21H25N.ClH/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19;/h5-7,9-14H,16-17H2,1-4H3;1H/b9-5+;


name: [(4-methoxyphenyl)methyl] hydrogen (4-hydroxyphenyl)malonate
cas: 78641-40-4
dtxsid: DTXSID50999935
formula: C17H16O6
inchikey: JHALLYTYXLWETG-UHFFFAOYSA-N
norman_susdat_id: NS00060669
pubchem_cid: 44147396
smiles: O=C(O)C(C(=O)OCC1=CC=C(OC)C=C1)C2=CC=C(O)C=C2
inchi:
InChI=1/C17H16O6/c1-22-14-8-2-11(3-9-14)10-23-17(21)15(16(19)20)12-4-6-13(18)7-5-12/h2-9,15,18H,10H2,1H3,(H,19,20)


name: 4-methoxybenzyl [[(2,5-dioxo-1-pyrrolidinyl)oxy]carbonyl](4-hydroxyphenyl)acetate
cas: 78641-41-5
dtxsid: DTXSID10999936
formula: C21H19NO8
inchikey: BMLAWWXMVBJBGP-UHFFFAOYSA-N
norman_susdat_id: NS00062328
pubchem_cid: 16205325
smiles: O=C(ON1C(=O)CCC1=O)C(C(=O)OCC2=CC=C(OC)C=C2)C3=CC=C(O)C=C3
inchi:
InChI=1/C21H19NO8/c1-28-16-8-2-13(3-9-16)12-29-20(26)19(14-4-6-15(23)7-5-14)21(27)30-22-17(24)10-11-18(22)25/h2-9,19,23H,10-12H2,1H3


name: [[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl](4-hydroxyphenyl)acetic acid
cas: 78641-42-6
dtxsid: DTXSID70999937
formula: C13H11NO7
inchikey: YURJEDJHWHEGRT-UHFFFAOYSA-N
norman_susdat_id: NS00062329
pubchem_cid: 3018786
smiles: O=C(O)C(C(=O)ON1C(=O)CCC1=O)C2=CC=C(O)C=C2
inchi:
InChI=1/C13H11NO7/c15-8-3-1-7(2-4-8)11(12(18)19)13(20)21-14-9(16)5-6-10(14)17/h1-4,11,15H,5-6H2,(H,18,19)


name: Iomeprol
cas: 78649-41-9
chebiid: CHEBI:31710
chemspiderid: 3600
dtxsid: DTXSID1049061
formula: C17H22I3N3O8
inchikey: NJKDOADNQSYQEV-UHFFFAOYSA-N
norman_susdat_id: NS00000228
pubchem_cid: 3731
smiles: Ic1c(c(I)c(c(I)c1N(C)C(=O)CO)C(=O)NCC(O)CO)C(=O)NCC(O)CO
inchi:
InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)


name: Sodium 4-fluoro-a-hydroxy-3-phenoxytoluene-a-sulphonate
cas: 78649-43-1
dtxsid: DTXSID00999940
formula: C13H11FO5S
inchikey: QIJSEHQLBAGBPV-UHFFFAOYSA-M
norman_susdat_id: NS00060670
pubchem_cid: 16205327
smiles: [Na+].O=S(=O)([O-])C(O)C1=CC=C(F)C(OC=2C=CC=CC2)=C1
inchi:
InChI=1/C13H11FO5S.Na/c14-11-7-6-9(13(15)20(16,17)18)8-12(11)19-10-4-2-1-3-5-10;/h1-8,13,15H,(H,16,17,18);/q;+1/p-1


name: Amicoumacin A
cas: 78654-44-1
chemspiderid: 145727
formula: C20H29N3O7
inchikey: DCPWYLSPIAHJFU-UHFFFAOYSA-N
norman_susdat_id: NS00011783
pubchem_cid: 166506
smiles: CC(C)CC(C1Cc2cccc(c2C(=O)O1)O)NC(=O)C(C(C(CC(=O)N)N)O)O
inchi:
InChI=1S/C20H29N3O7/c1-9(2)6-12(23-19(28)18(27)17(26)11(21)8-15(22)25)14-7-10-4-3-5-13(24)16(10)20(29)30-14/h3-5,9,11-12,14,17-18,24,26-27H,6-8,21H2,1-2H3,(H2,22,25)(H,23,28)


name: AH 8532
cas: 786581-55-3
chemspiderid: 12262153
formula: C16H23Cl1N2O1
inchikey: JFSYYIJPVLTYHL-UHFFFAOYSA-N
norman_susdat_id: NS00018621
pubchem_cid: 16015605
smiles: CN(C)C1(CCCCC1)CNC(=O)C2=CC(=CC=C2)Cl
inchi:
InChI=1S/C16H23ClN2O/c1-19(2)16(9-4-3-5-10-16)12-18-15(20)13-7-6-8-14(17)11-13/h6-8,11H,3-5,9-10,12H2,1-2H3,(H,18,20)


name: Emicerfont
cas: 786701-13-1
dtxsid: DTXSID20229231
formula: C22H24N6O2
inchikey: JFHJGXQFESYQGY-UHFFFAOYSA-N
norman_susdat_id: NS00070330
pubchem_cid: 11223423
smiles: COc1ccc(N2CCc3c(-n4ccc(N5CCNC5=O)n4)cc(C)nc32)c(C)c1
inchi:
InChI=1S/C22H24N6O2/c1-14-12-16(30-3)4-5-18(14)26-9-6-17-19(13-15(2)24-21(17)26)28-10-7-20(25-28)27-11-8-23-22(27)29/h4-5,7,10,12-13H,6,8-9,11H2,1-3H3,(H,23,29)


name: Sodium p-benzoyltoluene-a-sulphonate
cas: 78697-20-8
dtxsid: DTXSID20229251
formula: C14H12O4S
inchikey: NUFPFGYOLACNDJ-UHFFFAOYSA-M
norman_susdat_id: NS00061349
pubchem_cid: NA
smiles: [Na+].O=C(C=1C=CC=CC1)C2=CC=C(C=C2)CS(=O)(=O)[O-]
inchi:
InChI=1/C14H12O4S.Na/c15-14(12-4-2-1-3-5-12)13-8-6-11(7-9-13)10-19(16,17)18;/h1-9H,10H2,(H,16,17,18);/q;+1/p-1


name: Trimethyl[p-(oxophenylacetyl)benzyl]ammonium bromide
cas: 78697-23-1
dtxsid: DTXSID10999951
formula: C18H20NO2
inchikey: MSKRVURSTJTJTH-UHFFFAOYSA-M
norman_susdat_id: NS00061350
pubchem_cid: 44151276
smiles: [Br-].O=C(C=1C=CC=CC1)C(=O)C2=CC=C(C=C2)C[N+](C)(C)C
inchi:
InChI=1/C18H20NO2.BrH/c1-19(2,3)13-14-9-11-16(12-10-14)18(21)17(20)15-7-5-4-6-8-15;/h4-12H,13H2,1-3H3;1H/q+1;/p-1


name: (p-benzoylbenzyl)trimethylammonium bromide
cas: 78697-24-2
dtxsid: DTXSID70999952
formula: C17H20NO
inchikey: YUCAMIGWPNXBJP-UHFFFAOYSA-M
norman_susdat_id: NS00061132
pubchem_cid: 3018789
smiles: [Br-].O=C(C=1C=CC=CC1)C2=CC=C(C=C2)C[N+](C)(C)C
inchi:
InChI=1/C17H20NO.BrH/c1-18(2,3)13-14-9-11-16(12-10-14)17(19)15-7-5-4-6-8-15;/h4-12H,13H2,1-3H3;1H/q+1;/p-1


name: (p-benzoylbenzyl)trimethylammonium chloride
cas: 78697-25-3
formula: C17H20NO.Cl
inchikey: UROHSXQUJQQUOO-UHFFFAOYSA-M
norman_susdat_id: NS00091108
smiles: [Cl-].C[N+](C)(C)Cc1ccc(cc1)C(=O)c2ccccc2
inchi:
InChI=1/C17H20NO.ClH/c1-18(2,3)13-14-9-11-16(12-10-14)17(19)15-7-5-4-6-8-15;/h4-12H,13H2,1-3H3;1H/q+1;/p-1


name: Norbuprenorphine
cas: 78715-23-8
chemspiderid: 102911
dtxsid: DTXSID60891436
formula: C25H35N1O4
inchikey: YOYLLRBMGQRFTN-VPNSVMOZSA-N
norman_susdat_id: NS00010446
pubchem_cid: NA
smiles: C[C@]([C@H]1C[C@@]23CCC1([C@H]4[C@@]25CCN[C@@H]3CC6=C5C(=C(C=C6)O)O4)OC)(C(C)(C)C)O
inchi:
InChI=1S/C25H35NO4/c1-21(2,3)22(4,28)16-13-23-8-9-25(16,29-5)20-24(23)10-11-26-17(23)12-14-6-7-15(27)19(30-20)18(14)24/h6-7,16-17,20,26-28H,8-13H2,1-5H3/t16-,17-,20-,22+,23-,24+,25?/m1/s1


name: Sodium N-[(4-aminophenyl)sulphonyl]-3-methylbut-2-enamide
cas: 78739-59-0
formula: C11H14N2O3S.Na
inchikey: VNNLJGVXYWPBLE-UHFFFAOYSA-N
norman_susdat_id: NS00090660
smiles: [Na+].CC(=CC(=O)NS(=O)(=O)c1ccc(N)cc1)C
inchi:
InChI=1/C11H14N2O3S.Na/c1-8(2)7-11(14)13-17(15,16)10-5-3-9(12)4-6-10;/h3-7H,12H2,1-2H3,(H,13,14);/q;+1


cas: 78740-39-3
dtxsid: DTXSID30635667
formula: C8F17LiO2
inchikey: OGZFPKBIAYMEEI-UHFFFAOYSA-N
norman_susdat_id: NS00109886
smiles: [Li+].[O-]C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)F
name:
Lithium 1,1,1,3,3,4,4-heptafluoro-4-[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]-2-(trifluoromethyl)butan-2-olate

inchi:
InChI=1S/C8F17O2.Li/c9-2(10,1(26,4(12,13)14)5(15,16)17)8(24,25)27-3(11,6(18,19)20)7(21,22)23;/q-1;+1


name: Cyclohexyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate
cas: 78755-41-6
dtxsid: DTXSID30896539
formula: C12H11F11O3
inchikey: WGQFBRBKBHEWSY-UHFFFAOYSA-N
norman_susdat_id: NS00110121
smiles: FC(F)(F)C(F)(F)C(F)(F)OC(F)(C(=O)OC1CCCCC1)C(F)(F)F
inchi:
InChI=1/C12H11F11O3/c13-8(10(16,17)18,7(24)25-6-4-2-1-3-5-6)26-12(22,23)9(14,15)11(19,20)21/h6H,1-5H2


name: Flumazenil
cas: 78755-81-4
chebiid: CHEBI:5103
chemspiderid: 3256
dtxsid: DTXSID2023064
formula: C15H14F1N3O3
inchikey: OFBIFZUFASYYRE-UHFFFAOYSA-N
norman_susdat_id: NS00010398
pubchem_cid: 3373
smiles: CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC(=C3)F)C
inchi:
InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3


cas: 787582-75-6
chemspiderid: 23353142
formula: C26H21F7O2
inchikey: BQIXNVNLJJIBQL-UHFFFAOYSA-N
norman_susdat_id: NS00010114
pubchem_cid: 58995748
smiles: CCC1CCC(OC1)c1ccc(cc1)-c1cc(F)c(c(F)c1)C(F)(F)Oc1cc(F)c(F)c(F)c1
name:
2H-Pyran, 2-[4'-[difluoro(3,4,5-trifluorophenoxy)methyl]-3',5'-difluoro[1,1'-biphenyl]-4-yl]-5-ethyltetrahydro-

inchi:
InChI=1S/C26H21F7O2/c1-2-14-3-8-23(34-13-14)16-6-4-15(5-7-16)17-9-19(27)24(20(28)10-17)26(32,33)35-18-11-21(29)25(31)22(30)12-18/h4-7,9-12,14,23H,2-3,8,13H2,1H3


name: 11a,17,21-trihydroxy-16a-methylpregna-1,4-diene-3,20-dione
cas: 78761-59-8
formula: C22H30O5
inchikey: WNYLPFCKNQAAMB-JPDWDDBRSA-N
norman_susdat_id: NS00090661
smiles: C[C@@H]1C[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
inchi:
InChI=1/C22H30O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,12,15-17,19,23,25,27H,4-5,8,10-11H2,1-3H3


name: 4,4-difluoro-7-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0²,?]trideca-1(13),9,11-trien-12-ol
cas: 787621-78-7
formula: C18H16F2O3
inchikey: QJSMFUTULGSHNQ-ZOBUZTSGSA-N
norman_susdat_id: NS00071231
pubchem_cid: 11197931
smiles: Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CC(F)(F)C[C@@H]32)cc1
inchi:
InChI=1S/C18H16F2O3/c19-18(20)8-14-13-7-12(22)5-6-16(13)23-17(15(14)9-18)10-1-3-11(21)4-2-10/h1-7,14-15,17,21-22H,8-9H2/t14-,15-,17-/m0/s1


name: (+)-Zeylenol
cas: 78804-17-8
chebiid: CHEBI:172914
formula: C21H20O7
inchikey: AWCUZBLYCWUTRL-UHFFFAOYSA-N
norman_susdat_id: NS00097015
smiles: C1=CC=C(C=C1)C(=O)OCC2(C(C=CC(C2O)OC(=O)C3=CC=CC=C3)O)O
inchi:
InChI=1S/C21H20O7/c22-17-12-11-16(28-20(25)15-9-5-2-6-10-15)18(23)21(17,26)13-27-19(24)14-7-3-1-4-8-14/h1-12,16-18,22-23,26H,13H2


name: 11beta,21-Dihydroxy-16alpha,17-(isopropylidenedioxy)pregna-1,4-diene-3,20-dione 21-pivalate
cas: 78806-68-5
chemspiderid: 2342803
dtxsid: DTXSID00229315
formula: C29H40O7
inchikey: FAPMGCFSVXGXMO-FHKBAQRKSA-N
norman_susdat_id: NS00038005
pubchem_cid: 71300443
smiles: CC(C)(C)C(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1C3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@]21C
inchi:
InChI=1S/C29H40O7/c1-25(2,3)24(33)34-15-21(32)29-22(35-26(4,5)36-29)13-19-18-9-8-16-12-17(30)10-11-27(16,6)23(18)20(31)14-28(19,29)7/h10-12,18-20,22-23,31H,8-9,13-15H2,1-7H3/t18-,19-,20+,22+,23+,27-,28-,29+/m0/s1


name: Methyl (5Z,13E,15S)-11a,15-bis[[(tert-butyl)dimethylsilyl]oxy]-6,9a-epoxyprosta-5,13-dien-1-oate
cas: 78824-82-5
formula: C33H62O5Si2
inchikey: DWJGWVMGKGVGLF-WPDSVBPESA-N
norman_susdat_id: NS00061133
pubchem_cid: 13361495
smiles: O=C(OC)CCCC=C1OC2CC(O[Si](C)(C)C(C)(C)C)C(C=CC(O[Si](C)(C)C(C)(C)C)CCCCC)C2C1
inchi:
InChI=1/C33H62O5Si2/c1-13-14-15-18-25(37-39(9,10)32(2,3)4)21-22-27-28-23-26(19-16-17-20-31(34)35-8)36-29(28)24-30(27)38-40(11,12)33(5,6)7/h19,21-22,25,27-30H,13-18,20,23-24H2,1-12H3


name: a-[2-(diisopropylamino)ethyl]-a-isobutylpyridine-2-acetamide
cas: 78833-03-1
formula: C19H33N3O
inchikey: ZZOZYGHXNQPIPS-UHFFFAOYSA-N
norman_susdat_id: NS00062379
pubchem_cid: 65847
smiles: O=C(N)C(C1=NC=CC=C1)(CCN(C(C)C)C(C)C)CC(C)C
inchi:
InChI=1/C19H33N3O/c1-14(2)13-19(18(20)23,17-9-7-8-11-21-17)10-12-22(15(3)4)16(5)6/h7-9,11,14-16H,10,12-13H2,1-6H3,(H2,20,23)


name: a-[2-[bis(isopropyl)amino]ethyl]-a-isobutylpyridine-2-acetonitrile
cas: 78833-05-3
dtxsid: DTXSID301000070
formula: C19H31N3
inchikey: PKPIMMSNMGWNHK-UHFFFAOYSA-N
norman_susdat_id: NS00061352
pubchem_cid: 12923155
smiles: N#CC(C1=NC=CC=C1)(CCN(C(C)C)C(C)C)CC(C)C
inchi:
InChI=1/C19H31N3/c1-15(2)13-19(14-20,18-9-7-8-11-21-18)10-12-22(16(3)4)17(5)6/h7-9,11,15-17H,10,12-13H2,1-6H3


name: N,N'-Hexane-1,6-diylbis-D-gluconamide
cas: 78841-03-9
chemspiderid: 8498032
dtxsid: DTXSID80229333
formula: C18H36N2O12
inchikey: LSKTUJWYWKWXJP-KJCFRMDSSA-N
norman_susdat_id: NS00038009
pubchem_cid: 10322568
smiles: OCC(O)C(O)C(O)C(O)C(=O)NCCCCCCNC(=O)C(O)C(O)C(O)C(O)CO
inchi:
InChI=1S/C18H36N2O12/c21-7-9(23)11(25)13(27)15(29)17(31)19-5-3-1-2-4-6-20-18(32)16(30)14(28)12(26)10(24)8-22/h9-16,21-30H,1-8H2,(H,19,31)(H,20,32)/t9-,10-,11-,12+,13+,14-,15-,16-/m1/s1


name: 2,2'-Oxybis(toluene-5-sulphonohydrazide)
cas: 78844-79-8
chemspiderid: 14981922
dtxsid: DTXSID00229335
formula: C14H18N4O5S2
inchikey: ATVQEZWXVATLEP-UHFFFAOYSA-N
norman_susdat_id: NS00038010
pubchem_cid: 20280714
smiles: Cc1c(Oc2c(C)cc(cc2)S(=O)(=O)NN)ccc(c1)S(=O)(=O)NN
inchi:
InChI=1S/C14H18N4O5S2/c1-9-7-11(24(19,20)17-15)3-5-13(9)23-14-6-4-12(8-10(14)2)25(21,22)18-16/h3-8,17-18H,15-16H2,1-2H3


cas: 78850-37-0
chemspiderid: 57454110
dtxsid: DTXSID10551159
formula: C18H23N1O10
inchikey: NHGHQTDLCDGYEQ-UHFFFAOYSA-N
norman_susdat_id: NS00007422
pubchem_cid: 13847459
smiles: COC(=O)C1=CC2OC(C)=NC2C(O1)C(OC(C)=O)C(COC(C)=O)OC(C)=O
name:
Methyl (3aR,4R,7aR)-2-methyl-4-[(2R)-1,2,3-tris(acetyloxy)propyl]-3a,7a-dihydro-4H-pyrano[3,4-d][1,3]oxazole-6-carboxylate

inchi:
InChI=1S/C18H23NO10/c1-8-19-15-12(26-8)6-13(18(23)24-5)29-17(15)16(28-11(4)22)14(27-10(3)21)7-25-9(2)20/h6,12,14-17H,7H2,1-5H3


name: Leucomycin A13
cas: 78897-52-6
chemspiderid: 10128315
dtxsid: DTXSID90474630
formula: C41H69N1O14
inchikey: CUDHGRIZNLIHBG-UHFFFAOYSA-N
norman_susdat_id: NS00040623
pubchem_cid: 11954020
smiles: CCCCCC(=O)OC1C(C)OC(CC1(C)O)OC1C(C)OC(OC2C(CC=O)CC(C)C(O)C=CC=CCC(C)OC(=O)CC(O)C2OC)C(O)C1N(C)C
inchi:
InChI=1S/C41H69NO14/c1-10-11-13-18-31(46)54-39-27(5)52-33(23-41(39,6)49)55-36-26(4)53-40(35(48)34(36)42(7)8)56-37-28(19-20-43)21-24(2)29(44)17-15-12-14-16-25(3)51-32(47)22-30(45)38(37)50-9/h12,14-15,17,20,24-30,33-40,44-45,48-49H,10-11,13,16,18-19,21-23H2,1-9H3


cas: 78902-43-9
formula: C17H18N4O6
inchikey: XHMHEMXQRCBPMZ-UHFFFAOYSA-N
norman_susdat_id: NS00061153
pubchem_cid: 71405101
smiles: O=C1C(=CC=CC=CC2C(=O)N(C(=O)N(C2=O)C)C)C(=O)N(C(=O)N1C)C.N(CC)(CC)CC
name:
5-[5-(hexahydro-1,3-dimethyl-2,4,6-trioxo-5-pyrimidinyl)penta-2,4-dienylidene]-1,3-dimethylbarbituric acid, compound with triethylamine (1:1)

inchi:
InChI=1/C17H18N4O6.C6H15N/c1-18-12(22)10(13(23)19(2)16(18)26)8-6-5-7-9-11-14(24)20(3)17(27)21(4)15(11)25;1-4-7(5-2)6-3/h5-10H,1-4H3;4-6H2,1-3H3


cas: 78902-47-3
formula: C21H26N4O6
inchikey: YGVOYNPENKTITC-UHFFFAOYSA-N
norman_susdat_id: NS00062381
pubchem_cid: 71405171
smiles: O=C1C(=CC=CC=CC2C(=O)N(C(=O)N(C2=O)CC)CC)C(=O)N(C(=O)N1CC)CC.N(CC)(CC)CC
name:
5-[5-(1,3-diethylhexahydro-2,4,6-trioxo-5-pyrimidinyl)penta-2,4-dienylidene]-1,3-diethylbarbituric acid, compound with triethylamine (1:1)

inchi:
InChI=1/C21H26N4O6.C6H15N/c1-5-22-16(26)14(17(27)23(6-2)20(22)30)12-10-9-11-13-15-18(28)24(7-3)21(31)25(8-4)19(15)29;1-4-7(5-2)6-3/h9-14H,5-8H2,1-4H3;4-6H2,1-3H3


name: Iloprost
cas: 78919-13-8
chemspiderid: 4940161
dtxsid: DTXSID2041046
formula: C22H32O4
inchikey: HIFJCPQKFCZDDL-SGSAMSKHSA-N
norman_susdat_id: NS00003686
pubchem_cid: 6435378
smiles: CC#CCC(C)[C@H](O)C=CC1[C@H](O)C[C@@H]2CC(C[C@H]12)=C/CCCC(O)=O
inchi:
InChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8+/t15?,17-,18?,19-,20+,21+/m0/s1


cas: 78923-50-9
dtxsid: DTXSID801000144
formula: C32H27F3N2O3
inchikey: JKNAFELHVSCDBO-UHFFFAOYSA-N
norman_susdat_id: NS00061155
pubchem_cid: 44149955
smiles: O=C1OC2(C3=CC=C(C=C3OC4=CC=C(C=C42)N(C5=CC=CC(=C5)C(F)(F)F)C)N(CC)CC)C=6C=CC=CC16
name:
6'-(diethylamino)-2'-[methyl[3-(trifluoromethyl)phenyl]amino]spiro[isobenzofuran-1(3H),9'-[9H]xanthene]-3-one

inchi:
InChI=1/C32H27F3N2O3/c1-4-37(5-2)23-13-15-26-29(19-23)39-28-16-14-22(36(3)21-10-8-9-20(17-21)32(33,34)35)18-27(28)31(26)25-12-7-6-11-24(25)30(38)40-31/h6-19H,4-5H2,1-3H3


name: 3,10-Bis((4-amino-2,5-disulphophenyl)amino)-6,13-dichlorotriphenodioxazine-4,11-disulphonic acid
cas: 78925-22-1
chemspiderid: 21163260
dtxsid: DTXSID00229375
formula: C30H20Cl2N6O20S6
inchikey: KTAOIBPHDVTOGV-UHFFFAOYSA-N
norman_susdat_id: NS00038013
pubchem_cid: 53471952
inchi:
InChI=1S/C30H20Cl2N6O20S6/c31-21-23-27(57-25-11(37-23)1-3-13(29(25)63(51,52)53)35-15-7-17(59(39,40)41)9(33)5-19(15)61(45,46)47)22(32)24-28(21)58-26-12(38-24)2-4-14(30(26)64(54,55)56)36-16-8-18(60(42,43)44)10(34)6-20(16)62(48,49)50/h1-8,35-36H,33-34H2,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)

smiles:
Nc1cc(c(Nc2c(c3c(cc2)N=c2c(Cl)c4Oc5c(ccc(Nc6c(cc(N)c(c6)S(=O)(=O)O)S(=O)(=O)O)c5S(=O)(=O)O)N=c4c(Cl)c2O3)S(=O)(=O)O)cc1S(=O)(=O)O)S(=O)(=O)O


name: Dichloroanthra[2,1,9-mna]naphth[2,3-h]acridine-5,10,15(16H)-trione
cas: 78940-05-3
dtxsid: DTXSID301000149
formula: C31H13Cl2NO3
inchikey: NPNWBKWYTUEWPI-UHFFFAOYSA-N
norman_susdat_id: NS00062383
pubchem_cid: NA
smiles: O=C1C=2C=CC=CC2C(=O)C3=C1C=CC=4C5=CC=C6C(=O)C7=CC=C(Cl)C(Cl)=C7C=8C=CC(NC43)=C5C68
inchi:
InChI=1/C31H13Cl2NO3/c32-21-11-9-19-24(27(21)33)17-10-12-22-25-13(5-7-18(23(17)25)30(19)36)14-6-8-20-26(28(14)34-22)31(37)16-4-2-1-3-15(16)29(20)35/h1-12,34H


name: (14R*,18R*)-14,18-Dimethyl-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
cas: 78946-83-5
chemspiderid: 21163262
dtxsid: DTXSID50229401
formula: C14H29N1O5
inchikey: FVBSVZZRWQOUPT-ZIAGYGMSSA-N
norman_susdat_id: NS00038014
pubchem_cid: 44149956
smiles: CC1CNCC(C)OCCOCCOCCOCCO1
inchi:
InChI=1S/C14H29NO5/c1-13-11-15-12-14(2)20-10-8-18-6-4-16-3-5-17-7-9-19-13/h13-15H,3-12H2,1-2H3/t13-,14-/m0/s1


name: (11R*,15R*)-11,15-Dimethyl-1,4,7,10-tetraoxa-13-azacyclopentadecane
cas: 78946-84-6
chemspiderid: 21163263
dtxsid: DTXSID10229402
formula: C12H25N1O4
inchikey: HXTDELPHJPMEDJ-VXGBXAGGSA-N
norman_susdat_id: NS00038015
pubchem_cid: 44152678
smiles: CC1CNCC(C)OCCOCCOCCO1
inchi:
InChI=1S/C12H25NO4/c1-11-9-13-10-12(2)17-8-6-15-4-3-14-5-7-16-11/h11-13H,3-10H2,1-2H3/t11-,12-/m0/s1


cas: 78952-61-1
inchikey: ZRXRACPUMHCGPL-UHFFFAOYSA-J
norman_susdat_id: NS00078452
name:
5-[[4-chloro-6-[(3-sulphophenyl)amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]naphthalene-2,7-disulphonic acid, sodium salt

smiles:
[Na+].[Na+].[Na+].[Na+].Oc1c(N=Nc2ccc(cc2)S(=O)(=O)CCOS([O-])(=O)=O)c(cc2cc(cc(Nc3nc(Cl)nc(Nc4cccc(c4)S([O-])(=O)=O)n3)c12)S([O-])(=O)=O)S([O-])(=O)=O


cas: 78952-69-9
dtxsid: DTXSID50888552
formula: C36H36N6O10S2
inchikey: ZVYYAZLGILHNEO-UHFFFAOYSA-N
norman_susdat_id: NS00061215
pubchem_cid: 166509
name:
4,4'-bis[[1-[[(2,4-dimethylphenyl)amino]carbonyl]-2-oxopropyl]azo][1,1'-biphenyl]-2,2'-disulphonic acid

inchi:
InChI=1/C36H36N6O10S2/c1-19-7-13-29(21(3)15-19)37-35(45)33(23(5)43)41-39-25-9-11-27(31(17-25)53(47,48)49)28-12-10-26(18-32(28)54(50,51)52)40-42-34(24(6)44)36(46)38-30-14-8-20(2)16-22(30)4/h7-18,33-34H,1-6H3,(H,37,45)(H,38,46)(H,47,48,49)(H,50,51,52)

smiles:
O=C(NC1=CC=C(C=C1C)C)C(N=NC=2C=CC(C3=CC=C(N=NC(C(=O)NC4=CC=C(C=C4C)C)C(=O)C)C=C3S(=O)(=O)O)=C(C2)S(=O)(=O)O)C(=O)C


cas: 78952-72-4
dtxsid: DTXSID10888553
formula: C35H32Cl2N6O4
inchikey: XAQOUXKUARYQQO-UHFFFAOYSA-N
norman_susdat_id: NS00062432
pubchem_cid: 166510
smiles: O=C(NC=1C=CC=CC1C)C(N=NC=2C=CC(=CC2Cl)C3=CC=C(N=NC(C(=O)NC4=CC=C(C=C4C)C)C(=O)C)C(Cl)=C3)C(=O)C
name:
2-[[3,3'-dichloro-4'-[[1-[[(2,4-dimethylphenyl)amino]carbonyl]-2-oxopropyl]azo][1,1'-biphenyl]-4-yl]azo]-3-oxo-N-(o-tolyl)butyramide

inchi:
InChI=1/C35H32Cl2N6O4/c1-19-10-13-29(21(3)16-19)39-35(47)33(23(5)45)43-41-31-15-12-25(18-27(31)37)24-11-14-30(26(36)17-24)40-42-32(22(4)44)34(46)38-28-9-7-6-8-20(28)2/h6-18,32-33H,1-5H3,(H,38,46)(H,39,47)


name: (Perfluorooctyl)phenylmethanol
cas: 78960-85-7
dtxsid: DTXSID70897005
formula: C15H7F17O
inchikey: HNDBXLNXSVTFNK-UHFFFAOYSA-N
norman_susdat_id: NS00111519
smiles: OC(C1=CC=CC=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1/C15H7F17O/c16-8(17,7(33)6-4-2-1-3-5-6)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h1-5,7,33H


name: Bis(2-(perfluoro-7-methyloctyl)ethyl) hydrogen phosphate
cas: 78974-41-1
chemspiderid: 2288816
dtxsid: DTXSID80229474
formula: C22H9F38O4P1
inchikey: HWYXDLNPCZITLD-UHFFFAOYSA-N
norman_susdat_id: NS00011218
pubchem_cid: 3022261
inchi:
InChI=1S/C22H9F38O4P/c23-5(24,9(29,30)13(37,38)17(45,46)15(41,42)11(33,34)7(27,19(49,50)51)20(52,53)54)1-3-63-65(61,62)64-4-2-6(25,26)10(31,32)14(39,40)18(47,48)16(43,44)12(35,36)8(28,21(55,56)57)22(58,59)60/h1-4H2,(H,61,62)

smiles:
C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)CO[P](OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)(O)=O


name: 8:2 Fluorotelomer 9-(trifluoromethyl)-dihydrogen phosphate
cas: 78974-42-2
chemspiderid: 17333541
dtxsid: DTXSID40229475
formula: C11H6F19O4P1
inchikey: DEHQJCVMUMYUMH-UHFFFAOYSA-N
norman_susdat_id: NS00011028
pubchem_cid: 16205328
smiles: C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)CO[P](O)(O)=O
inchi:
InChI=1S/C11H6F19O4P/c12-3(13,1-2-34-35(31,32)33)5(15,16)7(19,20)9(23,24)8(21,22)6(17,18)4(14,10(25,26)27)11(28,29)30/h1-2H2,(H2,31,32,33)


name: Ethyl N-(3-methoxy-2-methyl-3-oxopropyl)-N-(phenylmethyl)-ß-alaninate
cas: 78987-79-8
formula: C17H25NO4
inchikey: LRJQXEYJXMMPOA-UHFFFAOYSA-N
norman_susdat_id: NS00061439
pubchem_cid: 98098
smiles: O=C(OCC)CCN(CC=1C=CC=CC1)CC(C(=O)OC)C
inchi:
InChI=1/C17H25NO4/c1-4-22-16(19)10-11-18(12-14(2)17(20)21-3)13-15-8-6-5-7-9-15/h5-9,14H,4,10-13H2,1-3H3


name: β-Hydroxyfentanyl
cas: 78995-10-5
chemspiderid: 56079
formula: C22H28N2O2
inchikey: JEFVHLMGRUJLET-UHFFFAOYSA-N
norman_susdat_id: NS00015379
pubchem_cid: 62278
smiles: CCC(=O)N(C1CCN(CC1)CC(C2=CC=CC=C2)O)C3=CC=CC=C3
inchi:
InChI=1S/C22H28N2O2/c1-2-22(26)24(19-11-7-4-8-12-19)20-13-15-23(16-14-20)17-21(25)18-9-5-3-6-10-18/h3-12,20-21,25H,2,13-17H2,1H3


name: Ohmefentanyl
cas: 78995-14-9
chemspiderid: 56080
formula: C23H30N2O2
inchikey: FRPRNNRJTCONEC-UHFFFAOYSA-N
norman_susdat_id: NS00015491
pubchem_cid: 62279
smiles: CCC(=O)N(C1CCN(CC1C)CC(C2=CC=CC=C2)O)C3=CC=CC=C3
inchi:
InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3


name: 3-methylfentanyl
cas: 78995-17-2
dtxsid: DTXSID40273958
formula: C23H30N2O
inchikey: MLQRZXNZHAOCHQ-DENIHFKCSA-N
norman_susdat_id: NS00099086
pubchem_cid: 5745882
smiles: CCC(=O)N(c1ccccc1)[C@@H]1CCN(CCc2ccccc2)C[C@H]1C
inchi:
InChI=1S/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-15-17-24(18-19(22)2)16-14-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3/t19-,22-/m1/s1


name: cis-Mefentanyl
cas: 78995-18-3
formula: C23H30N2O
inchikey: MLQRZXNZHAOCHQ-SIKLNZKXSA-N
norman_susdat_id: NS00096426
smiles: CCC(=O)N(C1CCN(CC1C)CCC2=CC=CC=C2)C3=CC=CC=C3
inchi:
InChI=1S/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-15-17-24(18-19(22)2)16-14-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3/t19-,22+/m0/s1


name: Oxytetracycline
cas: 79-57-2
chebiid: CHEBI:133011
chemspiderid: 10482174
dtxsid: DTXSID1034260
formula: C22H24N2O9
inchikey: IWVCMVBTMGNXQD-PXOLEDIWSA-N
norman_susdat_id: NS00000179
pubchem_cid: NA
smiles: C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=C(C(=O)[C@]3(C(=C2C(=O)C4=C1C=CC=C4O)O)O)C(=O)N)O)N(C)C)O)O
eea_notation: CAS_79-57-2
inchi:
InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1


name: Rubijervine (Rubigervine)
cas: 79-58-3
chemspiderid: 253295
formula: C27H43NO2
inchikey: AANKDJLVHZQCFG-KVHNBARJSA-N
norman_susdat_id: NS00094306
pubchem_cid: 221993
smiles:
C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3([C@H](C[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)O)C)C


name: Dichlorisone acetate
cas: 79-61-8
chebiid: CHEBI:135670
chemspiderid: 4534995
formula: C23H28Cl2O5
inchikey: YNNURTVKPVJVEI-GSLJADNHSA-N
norman_susdat_id: NS00015402
pubchem_cid: 5388959
smiles: CC(=O)OCC(=O)C1(CCC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)Cl)Cl)C)O
inchi:
InChI=1S/C23H28Cl2O5/c1-13(26)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(27)6-8-20(14,2)23(17,25)18(24)11-21(16,22)3/h6,8,10,16-18,29H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1


name: Lanosterol
cas: 79-63-0
chemspiderid: 833
dtxsid: DTXSID1040744
formula: C30H50O1
inchikey: CAHGCLMLTWQZNJ-UHFFFAOYSA-N
norman_susdat_id: NS00001937
pubchem_cid: 856
smiles: CC(CCC=C(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3
inchi:
InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3


name: Dimethisteron
cas: 79-64-1
chebiid: CHEBI:4606
chemspiderid: 6357
dtxsid: DTXSID5057834
formula: C23H32O2
inchikey: LVHOURKCKUYIGK-RGUJTQARSA-N
norman_susdat_id: NS00038048
pubchem_cid: 6607
smiles: O.CC#C[C@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
inchi:
InChI=1S/C23H32O2/c1-5-9-23(25)12-8-19-17-13-15(2)20-14-16(24)6-10-21(20,3)18(17)7-11-22(19,23)4/h14-15,17-19,25H,6-8,10-13H2,1-4H3/t15-,17-,18+,19-,21-,22-,23+/m0/s1


name: alpha-Irone
cas: 79-69-6
chebiid: CHEBI:10284
chemspiderid: 4521669
dtxsid: DTXSID4047042
formula: C14H22O1
inchikey: JZQOJFLIJNRDHK-CMDGGOBGSA-N
norman_susdat_id: NS00012910
pubchem_cid: 5371002
smiles: C[C@@H]1CC=C(C)[C@H](C=CC(C)=O)C1(C)C
inchi:
InChI=1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h6,8-9,11,13H,7H2,1-5H3/b9-8+/t11-,13+/m1/s1


name: Allyl Ionone
cas: 79-78-7
chebiid: CHEBI:168531
chemspiderid: 4517909
dtxsid: DTXSID4047591
formula: C16H24O1
inchikey: FXCYGAGBPZQRJE-ZHACJKMWSA-N
norman_susdat_id: NS00011942
pubchem_cid: 5365976
smiles: CC1=CCCC(C)(C)C1C=CC(=O)CCC=C
inchi:
InChI=1S/C16H24O/c1-5-6-9-14(17)10-11-15-13(2)8-7-12-16(15,3)4/h5,8,10-11,15H,1,6-7,9,12H2,2-4H3/b11-10+


name: Retinol palmitate
cas: 79-81-2
chebiid: CHEBI:17616
chemspiderid: 4444162
dtxsid: DTXSID1021241
formula: C36H60O2
inchikey: VYGQUTWHTHXGQB-FFHKNEKCSA-N
norman_susdat_id: NS00005806
pubchem_cid: 5280531
smiles: CCCCCCCCCCCCCCCC(=O)OCC=C(/C)C=CC=C(/C)C=CC1=C(C)CCCC1(C)C
inchi:
InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22+,32-28+


name: Triclobisonium chloride
cas: 79-90-3
dtxsid: DTXSID501000183
formula: C36H74N2
inchikey: JMTNOKRGERWNME-UHFFFAOYSA-L
norman_susdat_id: NS00041224
pubchem_cid: 6614
smiles: [Cl-].[Cl-].CC1CCCC(C)(C)C1CCC(C)[N+](C)(C)CCCCCC[N+](C)(C)C(C)CCC2C(C)CCCC2(C)C
inchi:
InChI=1/C36H74N2.2ClH/c1-29-19-17-25-35(5,6)33(29)23-21-31(3)37(9,10)27-15-13-14-16-28-38(11,12)32(4)22-24-34-30(2)20-18-26-36(34,7)8;;/h29-34H,13-28H2,1-12H3;2*1H/q+2;;/p-2


name: 4,4'-Propane-2,2-diylbis(2-tert-butylphenol)
cas: 79-96-9
chemspiderid: 59622
dtxsid: DTXSID2026490
formula: C23H32O2
inchikey: ZDRSNHRWLQQICP-UHFFFAOYSA-N
norman_susdat_id: NS00019387
pubchem_cid: 66237
smiles: CC(C)(C)C1=C(O)C=CC(=C1)C(C)(C)C1=CC(=C(O)C=C1)C(C)(C)C
inchi:
InChI=1S/C23H32O2/c1-21(2,3)17-13-15(9-11-19(17)24)23(7,8)16-10-12-20(25)18(14-16)22(4,5)6/h9-14,24-25H,1-8H3


name: 4,4'-bis[(4-hydroxy-3-methylphenyl)azo]stilbene-2,2'-disulphonic acid
cas: 79015-29-5
formula: C28H24N4O8S2
inchikey: SUJXESLIIAUNSS-FPDVXUDYSA-N
norman_susdat_id: NS00090683
smiles: Cc4cc(N=Nc3ccc(/C=C/c2ccc(N=Nc1cc(C)c(O)cc1)cc2S(O)(=O)=O)c(c3)S(O)(=O)=O)ccc4O
inchi:
InChI=1/C28H24N4O8S2/c1-17-13-21(9-11-25(17)33)29-31-23-7-5-19(27(15-23)41(35,36)37)3-4-20-6-8-24(16-28(20)42(38,39)40)32-30-22-10-12-26(34)18(2)14-22/h3-16,33-34H,1-2H3,(H,35,36,37)(H,38,39,40)


cas: 790240-84-5
inchikey: LAVCAJLTFZEZAW-IEEINVNDSA-N
norman_susdat_id: NS00078595
name:
7-((4,6-Bis((3-(diethylammonio)propyl)amino)-1,3,5-triazin-2-yl)amino)-4-hydroxy-3-((E)-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)diazenyl)naphthalene-2-sulfonate 2-hydroxypropanoate

smiles:
OC(C(=O)[O-])C.C(C)[NH+](CCCNC1=NC(=NC(=N1)NCCC[NH+](CC)CC)NC1=CC=C2C(=C(C(=CC2=C1)S(=O)(=O)[O-])N=NC1=CC2=C(NC(N2)=O)C=C1)O)CC


name: 3-(2-{4-[2-(4-cyanophenyl)vinyl]phenyl}vinyl)benzonitrile
cas: 79026-02-1
chemspiderid: NA
formula: C24H16N2
inchikey: XSPWINZRSAKTKX-UHFFFAOYSA-N
norman_susdat_id: NS00004068
pubchem_cid: 54486403
smiles: N#Cc1ccc(C=Cc2ccc(C=Cc3cccc(c3)C#N)cc2)cc1
inchi:
InChI=1S/C24H16N2/c25-17-23-14-11-21(12-15-23)9-6-19-4-7-20(8-5-19)10-13-22-2-1-3-24(16-22)18-26/h1-16H


name: Benzonitrile, 2-[2-[4-[2-(3-cyanophenyl)ethenyl]phenyl]ethenyl]-
cas: 79026-03-2
chemspiderid: 4945550
dtxsid: DTXSID4072861
formula: C24H16N2
inchikey: JRVKAPLKKVWGKU-UHFFFAOYSA-N
norman_susdat_id: NS00020031
pubchem_cid: 166511
smiles: N#Cc1cc(/C=C/c2ccc(/C=C/c3ccccc3C#N)cc2)ccc1
inchi:
InChI=1S/C24H16N2/c25-17-22-5-3-4-21(16-22)13-12-19-8-10-20(11-9-19)14-15-23-6-1-2-7-24(23)18-26/h1-16H/b13-12+,15-14+


name: Ethyl 5-[3-chloro-4-[(5-nitrothiazol-2-yl)azo]phenyl]-9-oxo-2,8,10-trioxa-5-azadodecanoate
cas: 79044-52-3
formula: C19H23ClN5O8S
inchikey: SZHIDDYWCPGNMW-UHFFFAOYSA-N
norman_susdat_id: NS00061216
pubchem_cid: 44151549
smiles: O=C(OCC)OCCN(C1=CC=C(N=NC2=NC=C(S2)[N+](=O)[O-])C(Cl)=C1)CCOC(=O)OCC
inchi:
InChI=1/C19H22ClN5O8S/c1-3-30-18(26)32-9-7-24(8-10-33-19(27)31-4-2)13-5-6-15(14(20)11-13)22-23-17-21-12-16(34-17)25(28)29/h5-6,11-12H,3-4,7-10H2,1-2H3


cas: 79044-53-4
formula: C22H22Cl2N4O4S
inchikey: YQGPENWCCSCJRA-UHFFFAOYSA-N
norman_susdat_id: NS00062434
pubchem_cid: 44152118
smiles: O=C(OC)CCN(C1=CC=C(N=NC2=NC=3C=CC(Cl)=C(Cl)C3S2)C(=C1)C)CCC(=O)OC
name:
Methyl N-[4-[(6,7-dichloro-2-benzothiazolyl)azo]-3-methylphenyl]-N-(3-methoxy-3-oxopropyl)-ß-alaninate

inchi:
InChI=1/C22H22Cl2N4O4S/c1-13-12-14(28(10-8-18(29)31-2)11-9-19(30)32-3)4-6-16(13)26-27-22-25-17-7-5-15(23)20(24)21(17)33-22/h4-7,12H,8-11H2,1-3H3


cas: 79044-54-5
formula: C22H22Cl2N4O4S
inchikey: LPUHXJDARPBXOF-UHFFFAOYSA-N
norman_susdat_id: NS00061442
pubchem_cid: 44148901
smiles: O=C(OC)CCN(C1=CC=C(N=NC2=NC=3C=C(Cl)C(Cl)=CC3S2)C(=C1)C)CCC(=O)OC
name:
Methyl N-[4-[(5,6-dichloro-2-benzothiazolyl)azo]-3-methylphenyl]-N-(3-methoxy-3-oxopropyl)-ß-alaninate

inchi:
InChI=1/C22H22Cl2N4O4S/c1-13-10-14(28(8-6-20(29)31-2)9-7-21(30)32-3)4-5-17(13)26-27-22-25-18-11-15(23)16(24)12-19(18)33-22/h4-5,10-12H,6-9H2,1-3H3


cas: 79044-55-6
formula: C24H24N4O6
inchikey: BJTYTOCUTGTXKZ-UHFFFAOYSA-N
norman_susdat_id: NS00061217
pubchem_cid: 3018798
smiles: O=C(OCC1OCCC1)C2=CC=C(N=NC3C(=O)N(N=C3C(=O)OCC)C=4C=CC=CC4)C=C2
name:
Ethyl 4,5-dihydro-5-oxo-1-phenyl-4-[[4-[[(tetrahydro-2-furyl)methoxy]carbonyl]phenyl]azo]-1H-pyrazole-3-carboxylate

inchi:
InChI=1/C24H24N4O6/c1-2-32-24(31)21-20(22(29)28(27-21)18-7-4-3-5-8-18)26-25-17-12-10-16(11-13-17)23(30)34-15-19-9-6-14-33-19/h3-5,7-8,10-13,19-20H,2,6,9,14-15H2,1H3


name: 7-Hydroxycoumarin-3-(N-(2-hydroxyethyl))carboxamide
cas: 79050-06-9
chemspiderid: 4589424
dtxsid: DTXSID00229517
formula: C12H11N1O5
inchikey: MFDHNLFEBWFUKL-UHFFFAOYSA-N
norman_susdat_id: NS00038022
pubchem_cid: 5487549
smiles: OCCNC(=O)c1cc2ccc(O)cc2oc1=O
inchi:
InChI=1S/C12H11NO5/c14-4-3-13-11(16)9-5-7-1-2-8(15)6-10(7)18-12(9)17/h1-2,5-6,14-15H,3-4H2,(H,13,16)


cas: 79057-88-8
formula: C44H33N11O13S3
inchikey: VBESMCXNVSSFNS-UHFFFAOYSA-K
norman_susdat_id: NS00062436
pubchem_cid: NA
name:
Trisodium 6-[(4-amino-2-hydroxyphenyl)azo]-3-[[4-[[4-[[7-[(4-amino-2-hydroxyphenyl)azo]-1-hydroxy-3-sulphonato-2-naphthyl]azo]phenyl]amino]-3-sulphonatophenyl]azo]-4-hydroxynaphthalene-2-sulphonate

inchi:
InChI=1/C44H33N11O13S3.3Na/c45-24-3-12-33(36(56)17-24)52-49-28-5-1-22-15-39(70(63,64)65)41(43(58)31(22)19-28)54-48-27-9-7-26(8-10-27)47-35-14-11-30(21-38(35)69(60,61)62)51-55-42-40(71(66,67)68)16-23-2-6-29(20-32(23)44(42)59)50-53-34-13-4-25(46)18-37(34)57;;;/h1-21,47,56-59H,45-46H2,(H,60,61,62)(H,63,64,65)(H,66,67,68);;;/q;3*+1/p-3

smiles:
[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=C2C=CC(N=NC3=CC=C(N)C=C3O)=CC2=C(O)C1N=NC4=CC=C(C=C4)NC5=CC=C(N=NC=6C(O)=C7C=C(N=NC8=CC=C(N)C=C8O)C=CC7=CC6S(=O)(=O)[O-])C=C5S(=O)(=O)[O-]


name: Potassium sodium 4,4'-bis[(4-hydroxyphenyl)azo]stilbene-2,2'-disulphonate
cas: 79069-96-8
formula: C26H20N4O8S2.xK.xNa
inchikey: GDUPSGOMYBSIGO-ZFEDVODKSA-L
norman_susdat_id: NS00091133
smiles: [K+].[Na+].Oc4ccc(N=Nc3ccc(/C=C/c2ccc(N=Nc1ccc(O)cc1)cc2S([O-])(=O)=O)c(c3)S([O-])(=O)=O)cc4
inchi:
InChI=1/C26H20N4O8S2.K.Na/c31-23-11-7-19(8-12-23)27-29-21-5-3-17(25(15-21)39(33,34)35)1-2-18-4-6-22(16-26(18)40(36,37)38)30-28-20-9-13-24(32)14-10-20;;/h1-16,31-32H,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2


cas: 790697-52-8
dtxsid: DTXSID40882822
norman_susdat_id: NS00110305
name:
2-Propeonic acid, 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl-, polymer with .alpha.(1-oxo-2-propenyl).omega.hydroxypoly[oxy(methyl1,2ethanediyl)]


name: 1,3:2,4-Bis-O-[(4-ethylphenyl)methylene]hexitol
cas: 79072-96-1
chemspiderid: 8042170
dtxsid: DTXSID50893646
formula: C24H30O6
inchikey: RPMMDFYGVMKCJU-UHFFFAOYSA-N
norman_susdat_id: NS00010062
pubchem_cid: 9866479
smiles: CCc1ccc(cc1)C1OCC2OC(OC(C(O)CO)C2O1)c1ccc(CC)cc1
inchi:
InChI=1S/C24H30O6/c1-3-15-5-9-17(10-6-15)23-27-14-20-22(30-23)21(19(26)13-25)29-24(28-20)18-11-7-16(4-2)8-12-18/h5-12,19-26H,3-4,13-14H2,1-2H3


name: N,N,N',N'-tetramethylethylenediammonium bis(m-cresol-6-sulphonate)
cas: 79093-72-4
formula: C7H8O4S.1/2C6H16N2
inchikey: VUXWDSNOIHYPMA-UHFFFAOYSA-N
norman_susdat_id: NS00090695
smiles: C[NH+](C)CC[NH+](C)C.Cc1ccc(c(O)c1)S(=O)(=O)[O-].Cc2ccc(c(O)c2)S(=O)(=O)[O-]
inchi:
InChI=1/2C7H8O4S.C6H16N2/c2*1-5-2-3-7(6(8)4-5)12(9,10)11;1-7(2)5-6-8(3)4/h2*2-4,8H,1H3,(H,9,10,11);5-6H2,1-4H3


name: Bis(tert-butyl) methylenebis(cyclohexane-4,1-diyl)bis(peroxycarbamate)
cas: 79094-65-8
chemspiderid: 34998479
dtxsid: DTXSID40229536
formula: C23H42N2O6
inchikey: RMJANOJJCNOSAO-UHFFFAOYSA-N
norman_susdat_id: NS00038023
pubchem_cid: 44152166
smiles: CC(C)(C)OOC(=O)NC1CCC(CC2CCC(CC2)NC(=O)OOC(C)(C)C)CC1
inchi:
InChI=1S/C23H42N2O6/c1-22(2,3)30-28-20(26)24-18-11-7-16(8-12-18)15-17-9-13-19(14-10-17)25-21(27)29-31-23(4,5)6/h16-19H,7-15H2,1-6H3,(H,24,26)(H,25,27)/t16-,17-,18-,19-


name: Chlophedianol
cas: 791-35-5
chebiid: CHEBI:135207
chemspiderid: 2693
dtxsid: DTXSID4022789
formula: C17H20Cl1N1O1
inchikey: WRCHFMBCVFFYEQ-UHFFFAOYSA-N
norman_susdat_id: NS00006805
pubchem_cid: 2795
smiles: CN(C)CCC(O)(c1ccccc1)c1ccccc1Cl
inchi:
InChI=1S/C17H20ClNO/c1-19(2)13-12-17(20,14-8-4-3-5-9-14)15-10-6-7-11-16(15)18/h3-11,20H,12-13H2,1-2H3


cas: 79102-65-1
formula: C26H22Cl2N4O5S
inchikey: DKCXZVSRPSMJSN-UHFFFAOYSA-N
norman_susdat_id: NS00061265
pubchem_cid: 3018803
smiles: O=C(NC=1C=CC=CC1OC)C2=CC=3C=CC=CC3C(N=NC4=CC(Cl)=C(C=C4Cl)S(=O)(=O)N(C)C)=C2O
name:
4-[[2,5-dichloro-4-[(dimethylamino)sulphonyl]phenyl]azo]-3-hydroxy-N-(2-methoxyphenyl)naphthalene-2-carboxamide

inchi:
InChI=1/C26H22Cl2N4O5S/c1-32(2)38(35,36)23-14-18(27)21(13-19(23)28)30-31-24-16-9-5-4-8-15(16)12-17(25(24)33)26(34)29-20-10-6-7-11-22(20)37-3/h4-14,33H,1-3H3,(H,29,34)


cas: 79102-66-2
formula: C32H30N6O10
inchikey: BCCHLRMBMFIGAS-UHFFFAOYSA-N
norman_susdat_id: NS00060840
pubchem_cid: 3018804
smiles: O=C(OC)C1=CC=C(C(=O)OC)C(N=NC(C(=O)NC2=CC=C(C=C2)NC(=O)C(N=NC=3C=CC=CC3C(=O)OC)C(=O)C)C(=O)C)=C1
name:
Dimethyl 2-[[1-[[[4-[[2-[[2-(methoxycarbonyl)phenyl]azo]-1,3-dioxobutyl]amino]phenyl]amino]carbonyl]-2-oxopropyl]azo]terephthalate

inchi:
InChI=1/C32H30N6O10/c1-17(39)26(37-35-24-9-7-6-8-22(24)31(44)47-4)28(41)33-20-11-13-21(14-12-20)34-29(42)27(18(2)40)38-36-25-16-19(30(43)46-3)10-15-23(25)32(45)48-5/h6-16,26-27H,1-5H3,(H,33,41)(H,34,42)


name: Dimethyl 2,2'-[1,4-phenylenebis[imino(1-acetyl-2-oxo-2,1-ethanediyl)azo]]bisbenzoate
cas: 79102-67-3
formula: C30H28N6O8
inchikey: PIXYQDSJWJCYRB-UHFFFAOYSA-N
norman_susdat_id: NS00061474
pubchem_cid: 44145278
smiles: O=C(OC)C=1C=CC=CC1N=NC(C(=O)NC2=CC=C(C=C2)NC(=O)C(N=NC=3C=CC=CC3C(=O)OC)C(=O)C)C(=O)C
inchi:
InChI=1/C30H28N6O8/c1-17(37)25(35-33-23-11-7-5-9-21(23)29(41)43-3)27(39)31-19-13-15-20(16-14-19)32-28(40)26(18(2)38)36-34-24-12-8-6-10-22(24)30(42)44-4/h5-16,25-26H,1-4H3,(H,31,39)(H,32,40)


cas: 79135-78-7
dtxsid: DTXSID001000295
formula: C29H30N2O6S
inchikey: ARPHWTDLOMEVJX-UHFFFAOYSA-M
norman_susdat_id: NS00060841
pubchem_cid: 3018806
smiles: [Na+].O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(NC4=CC=C(O)C(=C4)S(=O)(=O)[O-])C13)NC5CC(C)CC(C)(C)C5
name:
Sodium 5-[[9,10-dihydro-9,10-dioxo-4-[(3,3,5-trimethylcyclohexyl)amino]-1-anthryl]amino]-2-hydroxybenzenesulphonate

inchi:
InChI=1/C29H30N2O6S.Na/c1-16-12-18(15-29(2,3)14-16)31-22-10-9-21(30-17-8-11-23(32)24(13-17)38(35,36)37)25-26(22)28(34)20-7-5-4-6-19(20)27(25)33;/h4-11,13,16,18,30-32H,12,14-15H2,1-3H3,(H,35,36,37);/q;+1/p-1


cas: 79135-79-8
dtxsid: DTXSID701000296
formula: C31H34N2O6S
inchikey: ILMFZRGAFXBIQD-UHFFFAOYSA-M
norman_susdat_id: NS00062486
pubchem_cid: 3018808
smiles: [Na+].O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(NC4=CC=C(OCC)C(=C4)S(=O)(=O)[O-])C13)NC5CC(C)CC(C)(C)C5
name:
Sodium 5-[[9,10-dihydro-9,10-dioxo-4-[(3,3,5-trimethylcyclohexyl)amino]-1-anthryl]amino]-2-ethoxybenzenesulphonate

inchi:
InChI=1/C31H34N2O6S.Na/c1-5-39-25-13-10-19(15-26(25)40(36,37)38)32-23-11-12-24(33-20-14-18(2)16-31(3,4)17-20)28-27(23)29(34)21-8-6-7-9-22(21)30(28)35;/h6-13,15,18,20,32-33H,5,14,16-17H2,1-4H3,(H,36,37,38);/q;+1/p-1


cas: 79135-80-1
formula: C37H29N11O12S4
inchikey: TZEBJHPUOJWOMO-UHFFFAOYSA-K
norman_susdat_id: NS00062487
pubchem_cid: NA
name:
Trisodium 7-[[4-[[3-(aminosulphonyl)phenyl]amino]-6-anilino-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[2-sulphonato-4-[(4-sulphonatophenyl)azo]phenyl]azo]naphthalene-2-sulphonate

inchi:
InChI=1/C37H29N11O12S4.3Na/c38-61(50,51)28-8-4-7-24(19-28)40-36-42-35(39-22-5-2-1-3-6-22)43-37(44-36)41-25-11-15-29-21(17-25)18-32(64(58,59)60)33(34(29)49)48-47-30-16-12-26(20-31(30)63(55,56)57)46-45-23-9-13-27(14-10-23)62(52,53)54;;;/h1-20,49H,(H2,38,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H3,39,40,41,42,43,44);;;/q;3*+1/p-3

smiles:
[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=CC=C(N=NC=3C(O)=C4C=CC(=CC4=CC3S(=O)(=O)[O-])NC=5N=C(N=C(N5)NC6=CC=CC(=C6)S(=O)(=O)N)NC=7C=CC=CC7)C(=C2)S(=O)(=O)[O-])C=C1


cas: 79135-81-2
formula: C41H31N5O14S3
inchikey: ZIDZRFIGBBNBQM-UHFFFAOYSA-K
norman_susdat_id: NS00061476
pubchem_cid: NA
name:
Trisodium 7-[[4'-[[6-(benzoylamino)-1-hydroxy-3-sulphonato-2-naphthyl]azo]-3,3'-dimethoxy[1,1'-biphenyl]-4-yl]azo]-8-hydroxynaphthalene-1,6-disulphonate

inchi:
InChI=1/C41H31N5O14S3.3Na/c1-59-31-18-23(24-12-16-30(32(19-24)60-2)44-46-38-34(62(53,54)55)20-25-9-6-10-33(61(50,51)52)36(25)40(38)48)11-15-29(31)43-45-37-35(63(56,57)58)21-26-17-27(13-14-28(26)39(37)47)42-41(49)22-7-4-3-5-8-22;;;/h3-21,47-48H,1-2H3,(H,42,49)(H,50,51,52)(H,53,54,55)(H,56,57,58);;;/q;3*+1/p-3

smiles:
[Na+].[Na+].[Na+].O=C(NC=1C=CC=2C(C1)=CC(=C(N=NC3=CC=C(C=C3OC)C4=CC=C(N=NC5=C(O)C=6C(=CC=CC6S(=O)(=O)[O-])C=C5S(=O)(=O)[O-])C(OC)=C4)C2O)S(=O)(=O)[O-])C=7C=CC=CC7


cas: 79135-82-3
dtxsid: DTXSID401000297
formula: C33H38N3O5S
inchikey: XCCIYECKBBTTIT-UHFFFAOYSA-N
norman_susdat_id: NS00062488
pubchem_cid: 3018809
smiles: O=[N+]([O-])C1=CC(=CC=C1NC2=CC=C(OC3=CC=C(C=C3)C(C)(C)CC(C)(C)C)C=C2)S(=O)(=O)N(C=4C=CC=CC4)C
name:
N-methyl-3-nitro-N-phenyl-4-[[4-[4-(1,1,3,3-tetramethylbutyl)phenoxy]phenyl]amino]benzenesulphonamide

inchi:
InChI=1/C33H37N3O5S/c1-32(2,3)23-33(4,5)24-12-16-27(17-13-24)41-28-18-14-25(15-19-28)34-30-21-20-29(22-31(30)36(37)38)42(39,40)35(6)26-10-8-7-9-11-26/h7-22,34H,23H2,1-6H3


cas: 79135-83-4
formula: C41H33N7O5
inchikey: LAEDPHHECLTIDV-UHFFFAOYSA-N
norman_susdat_id: NS00062489
pubchem_cid: NA
name:
4-[[4'-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]-3,3'-dimethoxy[1,1'-biphenyl]-4-yl]azo]-3-hydroxy-N-phenylnaphthalene-2-carboxamide

inchi:
InChI=1/C41H33N7O5/c1-25-37(41(51)48(47-25)30-15-8-5-9-16-30)45-43-33-20-18-26(23-35(33)52-2)27-19-21-34(36(24-27)53-3)44-46-38-31-17-11-10-12-28(31)22-32(39(38)49)40(50)42-29-13-6-4-7-14-29/h4-24,37,49H,1-3H3,(H,42,50)

smiles:
O=C(NC=1C=CC=CC1)C2=CC=3C=CC=CC3C(N=NC=4C=CC(=CC4OC)C5=CC=C(N=NC6C(=O)N(N=C6C)C=7C=CC=CC7)C(OC)=C5)=C2O


cas: 79135-84-5
formula: C27H26N4O7S
inchikey: JKQICSNERNXKPZ-UHFFFAOYSA-N
norman_susdat_id: NS00060842
pubchem_cid: 3018810
smiles: O=C(NC1=CC(OC)=CC=C1OC)C2=CC=3C=CC=CC3C(N=NC4=CC(=CC=C4O)S(=O)(=O)N(C)C)=C2O
name:
N-(2,5-dimethoxyphenyl)-4-[[5-[(dimethylamino)sulphonyl]-2-hydroxyphenyl]azo]-3-hydroxynaphthalene-2-carboxamide

inchi:
InChI=1/C27H26N4O7S/c1-31(2)39(35,36)18-10-11-23(32)21(15-18)29-30-25-19-8-6-5-7-16(19)13-20(26(25)33)27(34)28-22-14-17(37-3)9-12-24(22)38-4/h5-15,32-33H,1-4H3,(H,28,34)


cas: 79135-85-6
formula: C27H26N4O5S
inchikey: KXQNANMZAQKYPV-UHFFFAOYSA-N
norman_susdat_id: NS00061477
pubchem_cid: 3018811
smiles: O=C(NC=1C=CC=CC1OC)C2=CC=3C=CC=CC3C(N=NC4=CC(=CC=C4C)S(=O)(=O)N(C)C)=C2O
name:
4-[[5-[(dimethylamino)sulphonyl]-2-methylphenyl]azo]-3-hydroxy-N-(2-methoxyphenyl)naphthalene-2-carboxamide

inchi:
InChI=1/C27H26N4O5S/c1-17-13-14-19(37(34,35)31(2)3)16-23(17)29-30-25-20-10-6-5-9-18(20)15-21(26(25)32)27(33)28-22-11-7-8-12-24(22)36-4/h5-16,32H,1-4H3,(H,28,33)


name: N,N'-(9,10-Dihydro-2-methoxy-9,10-dioxoanthracene-1,4-diyl)bis(benzamide)
cas: 79135-86-7
chemspiderid: 21163283
dtxsid: DTXSID40229551
formula: C29H20N2O5
inchikey: BRCRLXMIRKSHJK-UHFFFAOYSA-N
norman_susdat_id: NS00038025
pubchem_cid: 44153150
smiles: COc1c(NC(=O)c2ccccc2)c2c(c(NC(=O)c3ccccc3)c1)C(=O)c1ccccc1C2=O
inchi:
InChI=1S/C29H20N2O5/c1-36-22-16-21(30-28(34)17-10-4-2-5-11-17)23-24(25(22)31-29(35)18-12-6-3-7-13-18)27(33)20-15-9-8-14-19(20)26(23)32/h2-16H,1H3,(H,30,34)(H,31,35)


cas: 79135-91-4
formula: C37H26N6O9S
inchikey: PNAJMARHSNXBLF-UHFFFAOYSA-L
norman_susdat_id: NS00061116
pubchem_cid: NA
name:
Disodium 5-[[4-[[[4-[[6-(benzoylamino)-1-hydroxy-3-sulphonato-2-naphthyl]azo]phenyl]amino]carbonyl]phenyl]azo]salicylate

inchi:
InChI=1/C37H26N6O9S.2Na/c44-31-17-15-28(20-30(31)37(48)49)42-40-25-8-6-22(7-9-25)36(47)38-24-10-12-26(13-11-24)41-43-33-32(53(50,51)52)19-23-18-27(14-16-29(23)34(33)45)39-35(46)21-4-2-1-3-5-21;;/h1-20,44-45H,(H,38,47)(H,39,46)(H,48,49)(H,50,51,52);;/q;2*+1/p-2

smiles:
[Na+].[Na+].O=C([O-])C1=CC(N=NC2=CC=C(C=C2)C(=O)NC3=CC=C(N=NC=4C(O)=C5C=CC(=CC5=CC4S(=O)(=O)[O-])NC(=O)C=6C=CC=CC6)C=C3)=CC=C1O


cas: 79135-92-5
dtxsid: DTXSID90890391
formula: C36H28N8O12S3
inchikey: QNOGCTQRPDELBQ-UHFFFAOYSA-K
norman_susdat_id: NS00062203
pubchem_cid: 135666584
name:
Trisodium 4-amino-5-hydroxy-3-[[4-[[2-oxo-1-[(phenylamino)carbonyl]propyl]azo]phenyl]azo]-6-[(4-sulphonato-1-naphthyl)azo]naphthalene-2,7-disulphonate

inchi:
InChI=1/C36H28N8O12S3.3Na/c1-19(45)32(36(47)38-21-7-3-2-4-8-21)42-39-22-11-13-23(14-12-22)40-43-33-28(58(51,52)53)17-20-18-29(59(54,55)56)34(35(46)30(20)31(33)37)44-41-26-15-16-27(57(48,49)50)25-10-6-5-9-24(25)26;;;/h2-18,32,46H,37H2,1H3,(H,38,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;/q;3*+1/p-3

smiles:
[Na+].[Na+].[Na+].O=C(NC=1C=CC=CC1)C(N=NC2=CC=C(N=NC=3C(N)=C4C(C=C(C(N=NC5=CC=C(C=6C=CC=CC56)S(=O)(=O)[O-])=C4O)S(=O)(=O)[O-])=CC3S(=O)(=O)[O-])C=C2)C(=O)C


cas: 79135-93-6
formula: C21H15Cl2F2N7O7S2
inchikey: IWEHIFRMLAYGSG-UHFFFAOYSA-L
norman_susdat_id: NS00062204
pubchem_cid: 11970658
name:
Dipotassium 4-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]-6-[[1-(3-chloro-4-sulphonatophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]azo]toluene-3-sulphonate

inchi:
InChI=1/C21H15Cl2F2N7O7S2.2K/c1-8-5-15(41(37,38)39)13(26-19-16(23)18(24)27-21(25)28-19)7-12(8)29-30-17-9(2)31-32(20(17)33)10-3-4-14(11(22)6-10)40(34,35)36;;/h3-7,17H,1-2H3,(H,26,27,28)(H,34,35,36)(H,37,38,39);;/q;2*+1/p-2

smiles:
[K+].[K+].O=C1N(N=C(C)C1N=NC=2C=C(NC=3N=C(F)N=C(F)C3Cl)C(=CC2C)S(=O)(=O)[O-])C4=CC=C(C(Cl)=C4)S(=O)(=O)[O-]


cas: 79135-94-7
formula: C21H15Cl2F2N7O7S2
inchikey: HBLOCACVACHTGZ-UHFFFAOYSA-L
norman_susdat_id: NS00062205
pubchem_cid: 11970660
name:
Dipotassium 6-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]-4-[[1-(3-chloro-4-sulphonatophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]azo]toluene-3-sulphonate

inchi:
InChI=1/C21H15Cl2F2N7O7S2.2K/c1-8-5-15(41(37,38)39)13(7-12(8)26-19-16(23)18(24)27-21(25)28-19)29-30-17-9(2)31-32(20(17)33)10-3-4-14(11(22)6-10)40(34,35)36;;/h3-7,17H,1-2H3,(H,26,27,28)(H,34,35,36)(H,37,38,39);;/q;2*+1/p-2

smiles:
[K+].[K+].O=C1N(N=C(C)C1N=NC=2C=C(NC=3N=C(F)N=C(F)C3Cl)C(=CC2S(=O)(=O)[O-])C)C4=CC=C(C(Cl)=C4)S(=O)(=O)[O-]


cas: 79135-95-8
formula: C26H24N4O8S2
inchikey: DHZBKXIBVDACMJ-UHFFFAOYSA-L
norman_susdat_id: NS00062206
pubchem_cid: NA
name:
Disodium 5-[(5-acetamido-2-sulphonatophenyl)azo]-6-[(2,6-dimethylphenyl)amino]-4-hydroxynaphthalene-2-sulphonate

inchi:
InChI=1/C26H24N4O8S2.2Na/c1-14-5-4-6-15(2)25(14)28-20-9-7-17-11-19(39(33,34)35)13-22(32)24(17)26(20)30-29-21-12-18(27-16(3)31)8-10-23(21)40(36,37)38;;/h4-13,28,32H,1-3H3,(H,27,31)(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2

smiles:
[Na+].[Na+].O=C(NC1=CC=C(C(N=NC=2C(=CC=C3C=C(C=C(O)C32)S(=O)(=O)[O-])NC=4C(=CC=CC4C)C)=C1)S(=O)(=O)[O-])C


name: 1-[2-(2,4-dichlorophenyl)-2-oxoethyl]-1H-imidazole mono(toluene-4-sulphonate)
cas: 79146-63-7
formula: C11H8Cl2N2O.C7H8O3S
inchikey: NTDDQTLMDLQJOU-UHFFFAOYSA-N
norman_susdat_id: NS00090327
smiles: Cc1ccc(cc1)S(=O)(=O)O.Clc2ccc(C(=O)Cn3ccnc3)c(Cl)c2
inchi:
InChI=1/C11H8Cl2N2O.C7H8O3S/c12-8-1-2-9(10(13)5-8)11(16)6-15-4-3-14-7-15;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,7H,6H2;2-5H,1H3,(H,8,9,10)


name: 2-[N-(2-cyanoethyl)-4-[(2,6-dichloro-4-nitrophenyl)azo]-3-methylanilino]ethyl acetate
cas: 79154-84-0
formula: C20H20Cl2N5O4
inchikey: BQGIQKLMWPNCNV-UHFFFAOYSA-N
norman_susdat_id: NS00060513
pubchem_cid: 3018818
smiles: N#CCCN(C1=CC=C(N=NC2=C(Cl)C=C(C=C2Cl)[N+](=O)[O-])C(=C1)C)CCOC(=O)C
inchi:
InChI=1/C20H19Cl2N5O4/c1-13-10-15(26(7-3-6-23)8-9-31-14(2)28)4-5-19(13)24-25-20-17(21)11-16(27(29)30)12-18(20)22/h4-5,10-12H,3,7-9H2,1-2H3


name: 9-(2-cyanoethyl)-9H-fluorene-9-carboxamide
cas: 79156-94-8
dtxsid: DTXSID801000318
formula: C17H14N2O
inchikey: VHPSPZRBIFYBNI-UHFFFAOYSA-N
norman_susdat_id: NS00062207
pubchem_cid: 3018819
smiles: N#CCCC1(C(=O)N)C=2C=CC=CC2C=3C=CC=CC31
inchi:
InChI=1/C17H14N2O/c18-11-5-10-17(16(19)20)14-8-3-1-6-12(14)13-7-2-4-9-15(13)17/h1-4,6-9H,5,10H2,(H2,19,20)


name: 5-cyano-furan-2-carboxylic acid [5-hydroxymethyl-2-(4-methyl-piperidin-1-yl)-phenyl]-amide
cas: 791587-67-2
formula: C19H21N3O3
inchikey: NNPCFFIJVKYGHR-UHFFFAOYSA-N
norman_susdat_id: NS00071213
pubchem_cid: 9884318
smiles: CC1CCN(c2ccc(CO)cc2NC(=O)c2ccc(C#N)o2)CC1
inchi:
InChI=1S/C19H21N3O3/c1-13-6-8-22(9-7-13)17-4-2-14(12-23)10-16(17)21-19(24)18-5-3-15(11-20)25-18/h2-5,10,13,23H,6-9,12H2,1H3,(H,21,24)


name: Diammonium glycyrrhizinate
cas: 79165-06-3
dtxsid: DTXSID90229561
formula: C42H68N2O16
inchikey: SPPIIOPGDLITJE-VLQRKCJKSA-N
norman_susdat_id: NS00076450
inchi:
InChI=1S/C42H62O16.2H3N/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);2*1H3/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;;/m0../s1

smiles:
N.N.CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O)O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=O


name: Morpholinium (2S-cis)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
cas: 79181-61-6
formula: C8H11NO3S.C4H9NO
inchikey: WDHOGXUKRQAKNW-IBTYICNHSA-N
norman_susdat_id: NS00090328
smiles: CC1(C)S[C@@H]2CC(=O)N2[C@H]1C(=O)[O-].C3COCC[NH2+]3
inchi:
InChI=1/C8H11NO3S.C4H9NO/c1-8(2)6(7(11)12)9-4(10)3-5(9)13-8;1-3-6-4-2-5-1/h5-6H,3H2,1-2H3,(H,11,12);5H,1-4H2


cas: 79181-75-2
chemspiderid: 21163291
dtxsid: DTXSID40229571
formula: C30H33N3O11
inchikey: ZVXDIRJSCSUJEV-CHYHEQJZSA-N
norman_susdat_id: NS00038026
pubchem_cid: 44146639
smiles: OCC1OC(Oc2cc3c(cc2)cc(C(=O)NCCCCC2(C(=O)NCNC2=O)c2ccccc2)c(=O)o3)C(O)C(O)C1O
name:
7-(beta-D-Galactopyranosyloxy)-N-(4-(hexahydro-4,6-dioxo-5-phenylpyrimidin-5-yl)butyl)-2-oxo-2H-1-benzopyran-3-carboxamide

inchi:
InChI=1S/C30H33N3O11/c34-14-21-22(35)23(36)24(37)27(44-21)42-18-9-8-16-12-19(26(39)43-20(16)13-18)25(38)31-11-5-4-10-30(17-6-2-1-3-7-17)28(40)32-15-33-29(30)41/h1-3,6-9,12-13,21-24,27,34-37H,4-5,10-11,14-15H2,(H,31,38)(H,32,40)(H,33,41)/t21-,22+,23-,24-,27-/m0/s1


cas: 79181-90-1
formula: C26H29N5O11
inchikey: PSHIXQHKZSNFIT-XHOFLWIVSA-N
norman_susdat_id: NS00060969
pubchem_cid: 133170
smiles: O=C1OC=2C=C(OC3OC(CO)C(O)C(O)C3O)C=CC2C=C1C(=O)NCCCC4=NC5=C(N4)C(=O)N(C(=O)N5C)C
name:
7-(ß-D-galactopyranosyloxy)-2-oxo-N-[3-(2,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purin-8-yl)propyl]-2H-1-benzopyran-3-carboxamide

inchi:
InChI=1/C26H29N5O11/c1-30-21-17(23(37)31(2)26(30)39)28-16(29-21)4-3-7-27-22(36)13-8-11-5-6-12(9-14(11)41-24(13)38)40-25-20(35)19(34)18(33)15(10-32)42-25/h5-6,8-9,15,18-20,25,32-35H,3-4,7,10H2,1-2H3,(H,27,36)(H,28,29)


cas: 79181-95-6
chemspiderid: 21163292
dtxsid: DTXSID00229572
formula: C30H31N3O12
inchikey: SMKXHFMSRJKLMK-AKWYRLHYSA-N
norman_susdat_id: NS00038027
pubchem_cid: 44147594
smiles: OCC1OC(Oc2cc3c(cc2)cc(C(=O)NCCCCC2(C(=O)NC(=O)NC2=O)c2ccccc2)c(=O)o3)C(O)C(O)C1O
name:
7-(beta-D-Galactopyranosyloxy)-N-(4-(hexahydro-2,4,6-trioxo-5-phenylpyrimidin-5-yl)butyl)-2-oxo-2H-1-benzopyran-3-carboxamide

inchi:
InChI=1S/C30H31N3O12/c34-14-20-21(35)22(36)23(37)26(45-20)43-17-9-8-15-12-18(25(39)44-19(15)13-17)24(38)31-11-5-4-10-30(16-6-2-1-3-7-16)27(40)32-29(42)33-28(30)41/h1-3,6-9,12-13,20-23,26,34-37H,4-5,10-11,14H2,(H,31,38)(H2,32,33,40,41,42)/t20-,21-,22+,23+,26-/m0/s1


name: Iosimide
cas: 79211-10-2
chemspiderid: 54884
dtxsid: DTXSID20229579
formula: C21H30I3N3O9
inchikey: KZYHGCLDUQBASN-UHFFFAOYSA-N
norman_susdat_id: NS00038029
pubchem_cid: 60911
smiles: OCCN(CCO)C(=O)c1c(I)c(C(=O)N(CCO)CCO)c(I)c(C(=O)N(CCO)CCO)c1I
inchi:
InChI=1S/C21H30I3N3O9/c22-16-13(19(34)25(1-7-28)2-8-29)17(23)15(21(36)27(5-11-32)6-12-33)18(24)14(16)20(35)26(3-9-30)4-10-31/h28-33H,1-12H2


cas: 79234-36-9
dtxsid: DTXSID7041382
formula: C35H31N3O9S2
inchikey: CZQNYFSFABWDRS-UHFFFAOYSA-L
norman_susdat_id: NS00061145
pubchem_cid: 166516
name:
Disodium 5-(benzoylamino)-3-[[2-(4-cyclohexylphenoxy)phenyl]azo]-4-hydroxynaphthalene-2,7-disulphonate

inchi:
InChI=1/C35H31N3O9S2.2Na/c39-34-32-25(19-27(48(41,42)43)21-29(32)36-35(40)24-11-5-2-6-12-24)20-31(49(44,45)46)33(34)38-37-28-13-7-8-14-30(28)47-26-17-15-23(16-18-26)22-9-3-1-4-10-22;;/h2,5-8,11-22,39H,1,3-4,9-10H2,(H,36,40)(H,41,42,43)(H,44,45,46);;/q;2*+1/p-2

smiles:
[Na+].[Na+].O=C(NC1=CC(=CC2=CC(=C(N=NC=3C=CC=CC3OC4=CC=C(C=C4)C5CCCCC5)C(O)=C21)S(=O)(=O)[O-])S(=O)(=O)[O-])C=6C=CC=CC6


name: Fluazifop-p-butyl
cas: 79241-46-6
chebiid: CHEBI:132964
chemspiderid: 2298297
dtxsid: DTXSID0034855
formula: C19H20F3NO4
inchikey: VAIZTNZGPYBOGF-CYBMUJFWSA-N
norman_susdat_id: NS00098605
pubchem_cid: 3033674
smiles: CCCCOC(=O)[C@@H](C)Oc1ccc(cc1)Oc2ccc(cn2)C(F)(F)F
eea_notation: CAS_79241-46-6
inchi:
InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3/t13-/m1/s1


cas: 79241-89-7
formula: C19H23NO3.C10H16O4S
inchikey: NKOFCJOTATYGHA-KDWUCVLVSA-N
norman_susdat_id: NS00090337
smiles: CCOc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2[C@]45CCN3C.CC6(C)C7CC[C@@]6(CS(=O)(=O)O)C(=O)C7
name:
7,8-didehydro-6a-hydroxy-4,5a-epoxy-3-ethoxy-17-methylmorphinan (1S)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-methanesulphonate

inchi:
InChI=1/C19H23NO3.C10H16O4S/c1-3-22-15-7-4-11-10-13-12-5-6-14(21)18-19(12,8-9-20(13)2)16(11)17(15)23-18;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h4-7,12-14,18,21H,3,8-10H2,1-2H3;7H,3-6H2,1-2H3,(H,12,13,14)


name: 17ß-hydroxy-1a-methyl-17a-propyl-5a-androstan-3-one
cas: 79243-67-7
formula: C23H38O2
inchikey: IMFNBOMNWHWKQD-MXENSADDSA-N
norman_susdat_id: NS00060545
pubchem_cid: 71232
smiles: O=C1CC(C)C2(C)C(C1)CCC3C4CCC(O)(CCC)C4(C)CCC32
inchi:
InChI=1/C23H38O2/c1-5-10-23(25)12-9-19-18-7-6-16-14-17(24)13-15(2)22(16,4)20(18)8-11-21(19,23)3/h15-16,18-20,25H,5-14H2,1-4H3


name: 1-Tetradecanol, phosphate, compd. with 2,2',2''-nitrilotris[ethanol]
cas: 79245-95-7
formula: -
inchikey: XWRHPASZKGOYHI-UHFFFAOYSA-L
norman_susdat_id: NS00090600
smiles: CCCCCCCCCCCCCCOP(=O)([O-])[O-].OCCN(CCO)CCO
inchi:
InChI=1/C14H31O4P.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17;8-4-1-7(2-5-9)3-6-10/h2-14H2,1H3,(H2,15,16,17);8-10H,1-6H2/p-2


name: Potassium 2-(4-isobutylphenyl)propionate
cas: 79261-49-7
formula: C13H18O2.K
inchikey: XJELUCTZEAQYGF-UHFFFAOYSA-M
norman_susdat_id: NS00090601
smiles: [K+].CC(C)Cc1ccc(cc1)C(C)C(=O)[O-]
inchi:
InChI=1/C13H18O2.K/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;/h4-7,9-10H,8H2,1-3H3,(H,14,15);/q;+1/p-1


name: 2-ethylhexyl 2-(2,4-dichlorophenoxy)propionate
cas: 79270-78-3
formula: C17H24Cl2O3
inchikey: CEEDFYRUPAWDOU-UHFFFAOYSA-N
norman_susdat_id: NS00090602
smiles: CCCCC(CC)COC(=O)C(C)Oc1ccc(Cl)cc1Cl
inchi:
InChI=1/C17H24Cl2O3/c1-4-6-7-13(5-2)11-21-17(20)12(3)22-16-9-8-14(18)10-15(16)19/h8-10,12-13H,4-7,11H2,1-3H3


name: 20,20'-(hexane-1,6-diyl)bis(2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.11.2]henicosan-21-one)
cas: 79276-19-0
dtxsid: DTXSID60229598
formula: C50H90N4O4
inchikey: XZPDGDUEKPCZCY-UHFFFAOYSA-N
norman_susdat_id: NS00061002
pubchem_cid: 44154204
smiles: O=C1N(CCCCCCN2C(=O)C3(OC24CCCCCCCCCCC4)CC(NC(C)(C)C3)(C)C)C5(OC16CC(NC(C)(C)C6)(C)C)CCCCCCCCCCC5
inchi:
InChI=1/C50H90N4O4/c1-43(2)37-47(38-44(3,4)51-43)41(55)53(49(57-47)31-25-19-15-11-9-12-16-20-26-32-49)35-29-23-24-30-36-54-42(56)48(39-45(5,6)52-46(7,8)40-48)58-50(54)33-27-21-17-13-10-14-18-22-28-34-50/h51-52H,9-40H2,1-8H3


name: Thifensulfuron methyl
cas: 79277-27-3
chebiid: CHEBI:83453
chemspiderid: 66325
dtxsid: DTXSID1024124
formula: C12H13N5O6S2
inchikey: AHTPATJNIAFOLR-UHFFFAOYSA-N
norman_susdat_id: NS00001276
pubchem_cid: 73674
smiles: COC(=O)c1sccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1
eea_notation: CAS_79277-27-3
inchi:
InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19)


name: Thifensulfuron
cas: 79277-67-1
chebiid: CHEBI:132053
chemspiderid: 82829
dtxsid: DTXSID1058185
formula: C11H11N5O6S2
inchikey: LOQQVLXUKHKNIA-UHFFFAOYSA-N
norman_susdat_id: NS00009846
pubchem_cid: 91729
smiles: COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccsc2C(O)=O)n1
inchi:
InChI=1S/C11H11N5O6S2/c1-5-12-9(15-11(13-5)22-2)14-10(19)16-24(20,21)6-3-4-23-7(6)8(17)18/h3-4H,1-2H3,(H,17,18)(H2,12,13,14,15,16,19)


cas: 79285-13-5
dtxsid: DTXSID801000370
formula: C41H60ClN5O4S
inchikey: QOHXXQHCSTXTLH-UHFFFAOYSA-N
norman_susdat_id: NS00062251
pubchem_cid: 14048233
smiles: O=C(NC1=CC=C(Cl)C(=C1)NC(=O)C(C(=O)C(C)(C)C)N2N=C(N=C2)SCCCCCC)CCCOC3=CC=C(C=C3C(C)(C)CC)C(C)(C)CC
name:
N-[5-[[4-[2,4-bis(tert-pentyl)phenoxy]butyryl]amino]-2-chlorophenyl]-a-(2,2-dimethylpropionyl)-3-(hexylthio)-1H-1,2,4-triazole-1-acetamide

inchi:
InChI=1/C41H60ClN5O4S/c1-11-14-15-16-24-52-38-43-27-47(46-38)35(36(49)39(4,5)6)37(50)45-32-26-29(20-21-31(32)42)44-34(48)18-17-23-51-33-22-19-28(40(7,8)12-2)25-30(33)41(9,10)13-3/h19-22,25-27,35H,11-18,23-24H2,1-10H3,(H,44,48)(H,45,50)


name: 3-(dimethylamino)-7-(methylamino)phenothiazin-5-ium tetrafluoroborate
cas: 79288-94-1
formula: C15H16N3S.BF4
inchikey: POGWSMCKHBUZDE-UHFFFAOYSA-N
norman_susdat_id: NS00090338
smiles: CNc1ccc2nc3ccc(cc3[s+]c2c1)N(C)C.F[B-](F)(F)F
inchi:
InChI=1/C15H16N3S.BF4/c1-16-10-4-6-12-14(8-10)19-15-9-11(18(2)3)5-7-13(15)17-12;2-1(3,4)5/h4-9,16H,1-3H3;/q+1;-1


name: N-[5-[allyl(2-cyanoethyl)amino]-2-[(2-chloro-4,6-dinitrophenyl)azo]-4-methoxyphenyl]acetamide
cas: 79295-92-4
formula: C21H22ClN7O6
inchikey: OFBABPXIQMIOFF-UHFFFAOYSA-N
norman_susdat_id: NS00060548
pubchem_cid: 3018822
smiles: N#CCCN(C1=CC(NC(=O)C)=C(N=NC2=C(Cl)C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])C=C1OC)CC=C
inchi:
InChI=1/C21H20ClN7O6/c1-4-7-27(8-5-6-23)18-11-16(24-13(2)30)17(12-20(18)35-3)25-26-21-15(22)9-14(28(31)32)10-19(21)29(33)34/h4,9-12H,1,5,7-8H2,2-3H3,(H,24,30)


name: N-[2-[(2-chloro-4,6-dinitrophenyl)azo]-5-[(2-cyanoethyl)ethylamino]-4-methoxyphenyl]acetamide
cas: 79295-96-8
formula: C20H22ClN7O6
inchikey: VCWDVYKMAHOLBR-UHFFFAOYSA-N
norman_susdat_id: NS00061167
pubchem_cid: 15404285
smiles: N#CCCN(C1=CC(NC(=O)C)=C(N=NC2=C(Cl)C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])C=C1OC)CC
inchi:
InChI=1/C20H20ClN7O6/c1-4-26(7-5-6-22)17-10-15(23-12(2)29)16(11-19(17)34-3)24-25-20-14(21)8-13(27(30)31)9-18(20)28(32)33/h8-11H,4-5,7H2,1-3H3,(H,23,29)


name: N-[2-[(2-chloro-4,6-dinitrophenyl)azo]-5-(diethylamino)-4-methoxyphenyl]acetamide
cas: 79295-99-1
formula: C19H23ClN6O6
inchikey: LJIKWZXCXJFCCB-UHFFFAOYSA-N
norman_susdat_id: NS00060549
pubchem_cid: 3018824
smiles: O=C(NC=1C=C(C(OC)=CC1N=NC2=C(Cl)C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])N(CC)CC)C
inchi:
InChI=1/C19H21ClN6O6/c1-5-24(6-2)16-9-14(21-11(3)27)15(10-18(16)32-4)22-23-19-13(20)7-12(25(28)29)8-17(19)26(30)31/h7-10H,5-6H2,1-4H3,(H,21,27)


name: N-(1,3-Dimethylbutyl)-N'-phenyl-p-phenylenediamine
cas: 793-24-8
chemspiderid: 12553
dtxsid: DTXSID9025114
formula: C18H24N2
inchikey: ZZMVLMVFYMGSMY-UHFFFAOYSA-N
norman_susdat_id: NS00003932
pubchem_cid: 13101
smiles: CC(C)CC(C)Nc1ccc(Nc2ccccc2)cc1
eea_notation: CAS_793-24-8
inchi:
InChI=1S/C18H24N2/c1-14(2)13-15(3)19-17-9-11-18(12-10-17)20-16-7-5-4-6-8-16/h4-12,14-15,19-20H,13H2,1-3H3


name: 15-ethyl-14-hydroxytetracyclo[8.7.0.0²,?.0¹¹,¹?]heptadec-6-en-5-one
cas: 793-55-5
formula: C19H28O2
inchikey: FBYZQDCRLYHHHP-ZOFHRBRSSA-N
norman_susdat_id: NS00070121
pubchem_cid: 10039774
smiles: CC[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O
inchi:
InChI=1S/C19H28O2/c1-2-19-10-9-15-14-6-4-13(20)11-12(14)3-5-16(15)17(19)7-8-18(19)21/h11,14-18,21H,2-10H2,1H3/t14-,15+,16+,17-,18-,19-/m0/s1


name: Bis(2,2,6,6-tetramethyl-4-piperidyl) 1,6-hexanediylbis[(2,2,6,6-tetramethyl-4-piperidyl)carbamate]
cas: 79317-10-5
dtxsid: DTXSID701000391
formula: C44H84N6O4
inchikey: IJFYOMHOWJYPMO-UHFFFAOYSA-N
norman_susdat_id: NS00061168
pubchem_cid: 44146833
inchi:
InChI=1/C44H84N6O4/c1-37(2)23-31(24-38(3,4)45-37)49(35(51)53-33-27-41(9,10)47-42(11,12)28-33)21-19-17-18-20-22-50(32-25-39(5,6)46-40(7,8)26-32)36(52)54-34-29-43(13,14)48-44(15,16)30-34/h31-34,45-48H,17-30H2,1-16H3

smiles:
O=C(OC1CC(NC(C)(C)C1)(C)C)N(CCCCCCN(C(=O)OC2CC(NC(C)(C)C2)(C)C)C3CC(NC(C)(C)C3)(C)C)C4CC(NC(C)(C)C4)(C)C


name: Tetradecyl 4,4-dioctyl-7-oxo-8-oxa-3,5-dithia-4-stannadocosanoate
cas: 79330-84-0
formula: C48H96O4S2Sn
inchikey: GFISNEOJVVUFMW-UHFFFAOYSA-L
norman_susdat_id: NS00060568
pubchem_cid: 44146967
smiles: O=C(OCCCCCCCCCCCCCC)CS[Sn](SCC(=O)OCCCCCCCCCCCCCC)(CCCCCCCC)CCCCCCCC
inchi:
InChI=1/2C16H32O2S.2C8H17.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15-19;2*1-3-5-7-8-6-4-2;/h2*19H,2-15H2,1H3;2*1,3-8H2,2H3;/q;;;;+2/p-2/rC48H96O4S2Sn/c1-5-9-13-17-21-23-25-27-29-31-33-37-41-51-47(49)45-53-55(43-39-35-19-15-11-7-3,44-40-36-20-16-12-8-4)54-46-48(50)52-42-38-34-32-30-28-26-24-22-18-14-10-6-2/h5-46H2,1-4H3


name: (6R,7R)-7-Amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
cas: 79349-82-9
chemspiderid: 5613308
dtxsid: DTXSID80428501
formula: C9H10N2O3S1
inchikey: GQLGFBRMCCVQLU-SVGQVSJJSA-N
norman_susdat_id: NS00011507
pubchem_cid: 7280824
smiles: [NH3+][C@H]1[C@H]2SCC(=C(N2C1=O)C([O-])=O)C=C
inchi:
InChI=1S/C9H10N2O3S/c1-2-4-3-15-8-5(10)7(12)11(8)6(4)9(13)14/h2,5,8H,1,3,10H2,(H,13,14)/t5-,8-/m1/s1


name: Cefixime
cas: 79350-37-1
chebiid: CHEBI:472657
chemspiderid: 4514923
dtxsid: DTXSID7022754
formula: C16H15N5O7S2
inchikey: OKBVVJOGVLARMR-QSWIMTSFSA-N
norman_susdat_id: NS00010469
pubchem_cid: 5362065
smiles: C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=NOCC(=O)O)/c3csc(n3)N)SC1)C(=O)O
inchi:
InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-,14-/m1/s1


name: Maduramicine
cas: 79356-08-4
chemspiderid: 169976
formula: C47H80O17
inchikey: RWVUEZAROXKXRT-VQLSFVLHSA-M
norman_susdat_id: NS00000162
pubchem_cid: NA
inchi:
InChI=1S/C47H80O17/c1-23-18-24(2)45(9,51)61-36(23)31-19-32(58-35-20-30(53-10)40(55-12)28(6)57-35)42(59-31)44(8)15-14-33(60-44)43(7)16-17-46(64-43)21-29(48)25(3)37(62-46)26(4)38-41(56-13)39(54-11)27(5)47(52,63-38)22-34(49)50/h23-33,35-42,48,51-52H,14-22H2,1-13H3,(H,49,50)/p-1/t23-,24+,25+,26+,27-,28-,29-,30-,31+,32-,33+,35+,36-,37-,38-,39-,40-,41-,42+,43-,44-,45-,46+,47+/m0/s1

smiles:
CC1CC(C(OC1C2CC(C(O2)C3(CCC(O3)C4(CCC5(O4)CC(C(C(O5)C(C)C6C(C(C(C(O6)(CC(=O)O)O)C)OC)OC)C)O)C)C)OC7CC(C(C(O7)C)OC)OC)(C)O)C


name: (9Z,12Z,15Z)-9,12,15-octadecatrienamide
cas: 79356-91-5
chebiid: CHEBI:142684
formula: C18H31NO
inchikey: NHUOWASJBBPFMB-PDBXOOCHSA-N
norman_susdat_id: NS00061004
pubchem_cid: 9882094
smiles: O=C(N)CCCCCCCC=CCC=CCC=CCC
inchi:
InChI=1/C18H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H2,19,20)


cas: 793710-14-2
chemspiderid: 57520455
dtxsid: DTXSID60703808
formula: C40H82N2O7P2S4
inchikey: ZPYXJFWMHVMKNG-UHFFFAOYSA-N
norman_susdat_id: NS00019628
pubchem_cid: 53471980
smiles: CCCCCCCCOP(=S)(OCCCCCCCC)SCCC(=O)NCOCNC(=O)CCSP(=S)(OCCCCCCCC)OCCCCCCCC
name:
O,O,O',O'-Tetraoctyl S,S'-{oxybis[methyleneazanediyl(3-oxopropane-3,1-diyl)]} bis(phosphorodithioate)

inchi:
InChI=1S/C40H82N2O7P2S4/c1-5-9-13-17-21-25-31-46-50(52,47-32-26-22-18-14-10-6-2)54-35-29-39(43)41-37-45-38-42-40(44)30-36-55-51(53,48-33-27-23-19-15-11-7-3)49-34-28-24-20-16-12-8-4/h5-38H2,1-4H3,(H,41,43)(H,42,44)


name: Ammonium 2-amino-5-(4-cyclohexylphenoxy)benzenesulphonate
cas: 79392-36-2
formula: C18H21NO4S.H3N
inchikey: KHLUUESJOUMEIJ-UHFFFAOYSA-N
norman_susdat_id: NS00090348
smiles: [NH4+].Nc1ccc(Oc2ccc(cc2)C3CCCCC3)cc1S(=O)(=O)[O-]
inchi:
InChI=1/C18H21NO4S.H3N/c19-17-11-10-16(12-18(17)24(20,21)22)23-15-8-6-14(7-9-15)13-4-2-1-3-5-13;/h6-13H,1-5,19H2,(H,20,21,22);1H3


name: 4-amino-4'-[[(decyloxy)carbonyl]amino]-3',6-dimethyl[1,1'-biphenyl]-3-sulphonic acid
cas: 79392-38-4
dtxsid: DTXSID001000445
formula: C25H36N2O5S
inchikey: GYIBPCWQWWYWAL-UHFFFAOYSA-N
norman_susdat_id: NS00060570
pubchem_cid: 44147035
smiles: O=C(OCCCCCCCCCC)NC1=CC=C(C=C1C)C=2C=C(C(N)=CC2C)S(=O)(=O)O
inchi:
InChI=1/C25H36N2O5S/c1-4-5-6-7-8-9-10-11-14-32-25(28)27-23-13-12-20(15-19(23)3)21-17-24(33(29,30)31)22(26)16-18(21)2/h12-13,15-17H,4-11,14,26H2,1-3H3,(H,27,28)(H,29,30,31)


name: 5-amino-8-anilinonaphthalene-1-sulphonic acid
cas: 79392-39-5
dtxsid: DTXSID701000446
formula: C16H14N2O3S
inchikey: FYTSYYSQBOPRFL-UHFFFAOYSA-N
norman_susdat_id: NS00060571
pubchem_cid: 3018828
smiles: O=S(=O)(O)C1=CC=CC2=C(N)C=CC(NC=3C=CC=CC3)=C21
inchi:
InChI=1/C16H14N2O3S/c17-13-9-10-14(18-11-5-2-1-3-6-11)16-12(13)7-4-8-15(16)22(19,20)21/h1-10,18H,17H2,(H,19,20,21)


name: 4,4'-diamino-2',6-dimethyl[1,1'-biphenyl]-3-sulphonic acid
cas: 79392-41-9
dtxsid: DTXSID101000448
formula: C14H16N2O3S
inchikey: OPNYQMLDNXVVPX-UHFFFAOYSA-N
norman_susdat_id: NS00062252
pubchem_cid: 44151472
smiles: O=S(=O)(O)C=1C=C(C=2C=CC(N)=CC2C)C(=CC1N)C
inchi:
InChI=1/C14H16N2O3S/c1-8-5-10(15)3-4-11(8)12-7-14(20(17,18)19)13(16)6-9(12)2/h3-7H,15-16H2,1-2H3,(H,17,18,19)


name: (E,E)-tributyl(hexa-2,4-dienoyloxy)stannane
cas: 79403-36-4
formula: C18H34O2Sn
inchikey: GCNHNMQPMBJDHL-SZGMPUKLSA-M
norman_susdat_id: NS00061005
pubchem_cid: 16684518
smiles: O=C(O[Sn](CCCC)(CCCC)CCCC)C=CC=CC
inchi:
InChI=1/C6H8O2.3C4H9.Sn/c1-2-3-4-5-6(7)8;3*1-3-4-2;/h2-5H,1H3,(H,7,8);3*1,3-4H2,2H3;/q;;;;+1/p-1/rC18H34O2Sn/c1-5-9-13-14-18(19)20-21(15-10-6-2,16-11-7-3)17-12-8-4/h5,9,13-14H,6-8,10-12,15-17H2,1-4H3


name: Sodium 4-hydroxy-6-[(1-oxoallyl)amino]naphthalene-2-sulphonate
cas: 79410-64-3
dtxsid: DTXSID701000458
formula: C13H11NO5S
inchikey: SLNBXXGUWGADSV-UHFFFAOYSA-M
norman_susdat_id: NS00061169
pubchem_cid: 3018832
smiles: [Na+].O=C(C=C)NC=1C=CC2=CC(=CC(O)=C2C1)S(=O)(=O)[O-]
inchi:
InChI=1/C13H11NO5S.Na/c1-2-13(16)14-9-4-3-8-5-10(20(17,18)19)7-12(15)11(8)6-9;/h2-7,15H,1H2,(H,14,16)(H,17,18,19);/q;+1/p-1


name: Ethylene didocosanoate
cas: 79416-55-0
dtxsid: DTXSID70868518
formula: C46H90O4
inchikey: ZAXRTBFZGJJUGM-UHFFFAOYSA-N
norman_susdat_id: NS00061170
pubchem_cid: 44150672
smiles: O=C(OCCOC(=O)CCCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCC
inchi:
InChI=1/C46H90O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45(47)49-43-44-50-46(48)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-44H2,1-2H3


name: Evobioside
cas: 79435-42-0
chemspiderid: 157517
formula: C35H54O13
inchikey: OQZGLOBKVNEEPK-INRWAQKZSA-N
norman_susdat_id: NS00093814
pubchem_cid: 138615
smiles:
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O


name: Butyl 2-[4-[(5-iodo-2-pyridyl)oxy]phenoxy]propionate
cas: 79438-66-7
dtxsid: DTXSID501000464
formula: C18H20INO4
inchikey: WSBOTHAZBPBGGW-UHFFFAOYSA-N
norman_susdat_id: NS00061016
pubchem_cid: 3018835
smiles: O=C(OCCCC)C(OC1=CC=C(OC2=NC=C(I)C=C2)C=C1)C
inchi:
InChI=1/C18H20INO4/c1-3-4-11-22-18(21)13(2)23-15-6-8-16(9-7-15)24-17-10-5-14(19)12-20-17/h5-10,12-13H,3-4,11H2,1-2H3


name: Vernakalant
cas: 794466-70-9
chebiid: CHEBI:135956
chemspiderid: 8105680
dtxsid: DTXSID60229659
formula: C20H31N1O4
inchikey: VBHQKCBVWWUUKN-KZNAEPCWSA-N
norman_susdat_id: NS00038039
pubchem_cid: 9930049
smiles: COc1c(OC)cc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1
inchi:
InChI=1S/C20H31NO4/c1-23-19-8-7-15(13-20(19)24-2)10-12-25-18-6-4-3-5-17(18)21-11-9-16(22)14-21/h7-8,13,16-18,22H,3-6,9-12,14H2,1-2H3/t16-,17-,18-/m1/s1


name: Altanserin tartrate
cas: 79449-96-0
chemspiderid: 2298298
dtxsid: DTXSID20229675
formula: C22H22F1N3O2S1
inchikey: VZGOQPXIRAHJLV-LREBCSMRSA-N
norman_susdat_id: NS00038040
pubchem_cid: 3033676
smiles: O[C@H]([C@@H](O)C(=O)O)C(=O)O.Fc1ccc(cc1)C(=O)C1CCN(CCn2c(=S)[nH]c3c(cccc3)c2=O)CC1
inchi:
InChI=1S/C22H22FN3O2S/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)


name: 6-(2-(4-(1H-Indol-3-yl)piperidin-1-yl)ethyl)-3,7-dimethyl-5H-thiazolo(3,2-a)pyrimidin-5-one
cas: 79449-97-1
chemspiderid: 2342808
dtxsid: DTXSID80229676
formula: C23H26N4O1S1
inchikey: SZNOIYDSLZNPKL-UHFFFAOYSA-N
norman_susdat_id: NS00038041
pubchem_cid: 3086107
smiles: Cc1csc2nc(C)c(CCN3CCC(CC3)c3c[nH]c4ccccc34)c(=O)n12
inchi:
InChI=1S/C23H26N4OS/c1-15-14-29-23-25-16(2)18(22(28)27(15)23)9-12-26-10-7-17(8-11-26)20-13-24-21-6-4-3-5-19(20)21/h3-6,13-14,17,24H,7-12H2,1-2H3


name: Icospiramide
cas: 79449-99-3
formula: C28H31F2N5O2
inchikey: HVWIHGNIDIIREZ-JIBACQESSA-N
norman_susdat_id: NS00062253
pubchem_cid: 71233
smiles: N#CC1(C2=CC=C(F)C=C2)CCC(N3CCC4(C(=O)N(CC(=O)N)CN4C5=CC=C(F)C=C5)CC3)CC1
inchi:
InChI=1/C28H31F2N5O2/c29-21-3-1-20(2-4-21)27(18-31)11-9-23(10-12-27)33-15-13-28(14-16-33)26(37)34(17-25(32)36)19-35(28)24-7-5-22(30)6-8-24/h1-8,23H,9-17,19H2,(H2,32,36)


name: Nicaraven
cas: 79455-30-4
dtxsid: DTXSID6046189
formula: C15H16N4O2
inchikey: KTXBOOWDLPUROC-NSHDSACASA-N
norman_susdat_id: NS00068745
smiles: C[C@@H](CNC(=O)c1cccnc1)NC(=O)c1cccnc1
inchi:
InChI=1S/C15H16N4O2/c1-11(19-15(21)13-5-3-7-17-10-13)8-18-14(20)12-4-2-6-16-9-12/h2-7,9-11H,8H2,1H3,(H,18,20)(H,19,21)/t11-/m0/s1


name: Tomatidine
cas: 79464-64-5
chebiid: CHEBI:9629
chemspiderid: NA
dtxsid: DTXSID0037102
formula: C27H45N1O2
inchikey: XYNPYHXGMWJBLV-VXPJTDKGSA-N
norman_susdat_id: NS00018364
pubchem_cid: 65576
smiles: CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)NC1
inchi:
InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1


name: (1-methylpropyl)pentylmagnesium
cas: 79489-99-9
formula: C9H20Mg
inchikey: NASRAQZLYUTOTB-UHFFFAOYSA-N
norman_susdat_id: NS00090624
smiles: CCCCC[Mg]C(C)CC
inchi:
InChI=1/C5H11.C4H9.Mg/c1-3-5-4-2;1-3-4-2;/h1,3-5H2,2H3;3H,4H2,1-2H3;/rC9H20Mg/c1-4-6-7-8-10-9(3)5-2/h9H,4-8H2,1-3H3


name: 7,16-didecyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
cas: 79495-97-9
dtxsid: DTXSID101000543
formula: C32H66N2O4
inchikey: WUHOJKXEIIYUSL-UHFFFAOYSA-N
norman_susdat_id: NS00060620
pubchem_cid: 72806
smiles: O1CCOCCN(CCOCCOCCN(CC1)CCCCCCCCCC)CCCCCCCCCC
inchi:
InChI=1/C32H66N2O4/c1-3-5-7-9-11-13-15-17-19-33-21-25-35-29-31-37-27-23-34(24-28-38-32-30-36-26-22-33)20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3


name: Formylsulfamethine
cas: 795-13-1
chebiid: CHEBI:135301
chemspiderid: 536959
formula: C13H14N4O3S1
inchikey: LACNPVKUGFOYFW-UHFFFAOYSA-N
norman_susdat_id: NS00011887
pubchem_cid: 617853
smiles: Cc1cc(nc(n1)C)NS(=O)(=O)c2ccc(cc2)NC=O
inchi:
InChI=1S/C13H14N4O3S/c1-9-7-13(16-10(2)15-9)17-21(19,20)12-5-3-11(4-6-12)14-8-18/h3-8H,1-2H3,(H,14,18)(H,15,16,17)


name: Ethyl N-(2-ethoxy-2-oxoethyl)-N-(phenylmethyl)-beta-alaninate
cas: 795-18-6
chemspiderid: 63123
dtxsid: DTXSID80229717
formula: C16H23N1O4
inchikey: JWYHGTSTWMQTHS-UHFFFAOYSA-N
norman_susdat_id: NS00038043
pubchem_cid: 69929
smiles: CCOC(=O)CCN(CC(=O)OCC)Cc1ccccc1
inchi:
InChI=1S/C16H23NO4/c1-3-20-15(18)10-11-17(13-16(19)21-4-2)12-14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3


name: Dihydroisocodeine
cas: 795-38-0
dtxsid: DTXSID2048907
formula: C18H23NO3
inchikey: RBOXVHNMENFORY-KEMUOJQUSA-N
norman_susdat_id: NS00097750
smiles: CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@@H](CC4)O
inchi:
InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3/t11-,12+,13+,17-,18-/m0/s1


name: Diphenyl (2,2-dimethylpropyl)imidodicarbonate
cas: 79505-37-6
dtxsid: DTXSID201000546
formula: C19H21NO4
inchikey: WXHXSAPVFKKPKD-UHFFFAOYSA-N
norman_susdat_id: NS00061056
pubchem_cid: NA
smiles: O=C(OC(=NCC(C)(C)C)OC=1C=CC=CC1)OC=2C=CC=CC2
inchi:
InChI=1/C19H21NO4/c1-19(2,3)14-20-17(22-15-10-6-4-7-11-15)24-18(21)23-16-12-8-5-9-13-16/h4-13H,14H2,1-3H3


name: Metsulfuron
cas: 79510-48-8
chemspiderid: 82830
dtxsid: DTXSID1058187
formula: C13H13N5O6S1
inchikey: UWHURBUBIHUHSU-UHFFFAOYSA-N
norman_susdat_id: NS00005510
pubchem_cid: 91730
smiles: COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(O)=O)n1
inchi:
InChI=1S/C13H13N5O6S/c1-7-14-11(17-13(15-7)24-2)16-12(21)18-25(22,23)9-6-4-3-5-8(9)10(19)20/h3-6H,1-2H3,(H,19,20)(H2,14,15,16,17,18,21)


name: Levocabastine
cas: 79516-68-0
chebiid: CHEBI:135679
chemspiderid: 16736421
dtxsid: DTXSID1048548
formula: C26H29F1N2O2
inchikey: ZCGOMHNNNFPNMX-KYTRFIICSA-N
norman_susdat_id: NS00010372
pubchem_cid: NA
smiles: C[C@H]1[C@@](CCN(C1)[C@H]2CC[C@@](CC2)(c3ccc(cc3)F)C#N)(C(=O)O)c4ccccc4
inchi:
InChI=1S/C26H29FN2O2/c1-19-17-29(16-15-26(19,24(30)31)21-5-3-2-4-6-21)23-11-13-25(18-28,14-12-23)20-7-9-22(27)10-8-20/h2-10,19,23H,11-17H2,1H3,(H,30,31)/t19-,23-,25-,26-/m1/s1


name: 5,5'-(1,1'-Biphenyl)-2,5-dylbis(oxy)(2,2-dimethylpentanoic acid)
cas: 79520-77-7
chemspiderid: 113228
dtxsid: DTXSID9020162
formula: C26H34O6
inchikey: RPGQBVHHFQUGBU-UHFFFAOYSA-N
norman_susdat_id: NS00038044
pubchem_cid: 127627
smiles: CC(C)(CCCOc1cc(c(OCCCC(C)(C)C(=O)O)cc1)c1ccccc1)C(=O)O
inchi:
InChI=1S/C26H34O6/c1-25(2,23(27)28)14-8-16-31-20-12-13-22(21(18-20)19-10-6-5-7-11-19)32-17-9-15-26(3,4)24(29)30/h5-7,10-13,18H,8-9,14-17H2,1-4H3,(H,27,28)(H,29,30)


name: Tefluthrin
cas: 79538-32-2
chebiid: CHEBI:78107
chemspiderid: 4445167
dtxsid: DTXSID5032577
formula: C17H14Cl1F7O2
inchikey: ZFHGXWPMULPQSE-WTKPLQERSA-N
norman_susdat_id: NS00005646
pubchem_cid: 5281874
smiles: Cc1c(F)c(F)c(COC(=O)C2C(C=C(/Cl)C(F)(F)F)C2(C)C)c(F)c1F
inchi:
InChI=1S/C17H14ClF7O2/c1-6-11(19)13(21)7(14(22)12(6)20)5-27-15(26)10-8(16(10,2)3)4-9(18)17(23,24)25/h4,8,10H,5H2,1-3H3/b9-4-


name: Etobenzanid
cas: 79540-50-4
chebiid: CHEBI:81790
chemspiderid: 10469180
dtxsid: DTXSID6058188
formula: C16H15Cl2N1O3
inchikey: ICWUMLXQKFTJMH-UHFFFAOYSA-N
norman_susdat_id: NS00007541
pubchem_cid: 12771065
smiles: CCOCOc1ccc(cc1)C(=O)Nc1cccc(Cl)c1Cl
inchi:
InChI=1S/C16H15Cl2NO3/c1-2-21-10-22-12-8-6-11(7-9-12)16(20)19-14-5-3-4-13(17)15(14)18/h3-9H,2,10H2,1H3,(H,19,20)


name: 4,8-diamino-1,5-dihydroxy-2,6-bis(4-methoxyphenyl)anthraquinone
cas: 79542-42-0
dtxsid: DTXSID501000583
formula: C28H22N2O6
inchikey: JRKWACBPHRCXQH-UHFFFAOYSA-N
norman_susdat_id: NS00061057
pubchem_cid: 16205329
smiles: O=C1C2=C(O)C(=CC(N)=C2C(=O)C3=C(O)C(=CC(N)=C13)C4=CC=C(OC)C=C4)C5=CC=C(OC)C=C5
inchi:
InChI=1/C28H22N2O6/c1-35-15-7-3-13(4-8-15)17-11-19(29)21-23(25(17)31)27(33)22-20(30)12-18(26(32)24(22)28(21)34)14-5-9-16(36-2)10-6-14/h3-12,31-32H,29-30H2,1-2H3


name: Pirlimycin
cas: 79548-73-5
chemspiderid: 138508
formula: C17H31Cl1N2O5S1
inchikey: HBJOXQRURQPDEX-MHXMMLMNSA-N
norman_susdat_id: NS00011647
pubchem_cid: 157385
smiles: CC[C@@H]1CCN[C@@H](C1)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@H](C)Cl
inchi:
InChI=1S/C17H31ClN2O5S/c1-4-9-5-6-19-10(7-9)16(24)20-11(8(2)18)15-13(22)12(21)14(23)17(25-15)26-3/h8-15,17,19,21-23H,4-7H2,1-3H3,(H,20,24)/t8-,9+,10-,11+,12-,13+,14+,15+,17+/m0/s1


name: 20-Hydroxy-(5Z,8Z,11Z,14Z)-eicosatetraenoic acid
cas: 79551-86-3
chebiid: CHEBI:34306
chemspiderid: 4446281
formula: C20H32O3
inchikey: NNDIXBJHNLFJJP-DTLRTWKJSA-N
norman_susdat_id: NS00015216
pubchem_cid: 5283157
smiles: C(CCC=CCC=CCC=CCC=CCCCC(=O)O)CCO
inchi:
InChI=1S/C20H32O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12,21H,2,5,8,11,13-19H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10-


name: 4-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy-acetic acid
cas: 79558-09-1
chebiid: CHEBI:94812
dtxsid: DTXSID6040745
formula: C22H26O7
inchikey: HBBVCKCCQCQCTJ-UHFFFAOYSA-N
norman_susdat_id: NS00069037
pubchem_cid: 6603901
smiles: CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O
inchi:
InChI=1S/C22H26O7/c1-3-5-19-20(11-10-18(15(2)23)22(19)26)28-13-4-12-27-16-6-8-17(9-7-16)29-14-21(24)25/h6-11,26H,3-5,12-14H2,1-2H3,(H,24,25)


name: Sertraline hydrochloride
cas: 79559-97-0
chebiid: CHEBI:9124
dtxsid: DTXSID1040243
formula: C17H18Cl3N
inchikey: BLFQGGGGFNSJKA-XHXSRVRCSA-N
norman_susdat_id: NS00076189
smiles: Cl.CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=C1C=CC=C2
inchi:
InChI=1S/C17H17Cl2N.ClH/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11;/h2-6,8,10,12,17,20H,7,9H2,1H3;1H/t12-,17-;/m0./s1


name: Ethyl 2-cyano-4-(3,3-dimethylbicyclo[2.2.1]hept-2-yl)-2-butenoate
cas: 79569-93-0
formula: C16H23NO2
inchikey: FZWBEKGFRMVWMK-UHFFFAOYSA-N
norman_susdat_id: NS00060622
pubchem_cid: 53428712
smiles: N#CC(=CCC1C2CCC(C2)C1(C)C)C(=O)OCC
inchi:
InChI=1/C16H23NO2/c1-4-19-15(18)12(10-17)6-8-14-11-5-7-13(9-11)16(14,2)3/h6,11,13-14H,4-5,7-9H2,1-3H3


name: Ethyl 2-cyano-3-(decahydro-4,8,8-trimethyl-1,4-methanoazulen-9-yl)acrylate
cas: 79569-98-5
dtxsid: DTXSID301000599
formula: C20H29NO2
inchikey: SGFSBQMNAPYZAH-QBFSEMIESA-N
norman_susdat_id: NS00061231
pubchem_cid: 44152836
smiles: N#CC(=CC1C2CCC3C2C(C)(C)CCCC13C)C(=O)OCC
inchi:
InChI=1/C20H29NO2/c1-5-23-18(22)13(12-21)11-16-14-7-8-15-17(14)19(2,3)9-6-10-20(15,16)4/h11,14-17H,5-10H2,1-4H3


name: Brevetoxin 2
cas: 79580-28-2
chebiid: CHEBI:80770
dtxsid: DTXSID20879997
formula: C50H70O14
inchikey: LYTCVQQGCSNFJU-FGRVLNGBSA-N
norman_susdat_id: NS00075592
inchi:
InChI=1/C50H70O14/c1-25(24-51)14-28-17-37(52)50(8)41(54-28)19-33-34(61-50)18-32-29(55-33)10-9-12-46(4)42(58-32)23-49(7)40(62-46)21-39-47(5,64-49)13-11-30-44(60-39)26(2)15-31-36(56-30)22-48(6)38(57-31)20-35-45(63-48)27(3)16-43(53)59-35/h9-10,16,24,26,28-42,44-45,52H,1,11-15,17-23H2,2-8H3/b10-9-/t26-,28-,29-,30+,31+,32+,33+,34-,35+,36-,37+,38-,39+,40-,41-,42-,44-,45-,46+,47-,48+,49+,50+/s2

smiles:
[H][C@]12C[C@@]3([H])O[C@H](CC(=C)C=O)C[C@H](O)[C@]3(C)O[C@]1([H])C[C@]1([H])O[C@]3([H])C[C@]4(C)O[C@]5(C)CC[C@]6([H])O[C@]7([H])C[C@]8(C)O[C@]9([H])C(C)=CC(=O)O[C@@]9([H])C[C@@]8([H])O[C@@]7([H])C[C@@H](C)[C@@]6([H])O[C@@]5([H])C[C@@]4([H])O[C@@]3(C)CC=C/[C@@]1([H])O2


name: Crassicauline A
cas: 79592-91-9
chemspiderid: 101939157
formula: C35H49NO10
inchikey: GAZDXIGXYWVWQX-IBOHHWAHSA-N
norman_susdat_id: NS00094377
smiles:
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)COC


name: 4-(2-(Diethylamino)ethoxy)benzophenone
cas: 796-77-0
chemspiderid: 63125
dtxsid: DTXSID80229792
formula: C19H23N1O2
inchikey: GSTOOYJSPRJGDO-UHFFFAOYSA-N
norman_susdat_id: NS00038051
pubchem_cid: 69931
smiles: CCN(CC)CCOc1ccc(cc1)C(=O)c1ccccc1
inchi:
InChI=1S/C19H23NO2/c1-3-20(4-2)14-15-22-18-12-10-17(11-13-18)19(21)16-8-6-5-7-9-16/h5-13H,3-4,14-15H2,1-2H3


name: 4-pentylphenyl 4-heptylbenzoate
cas: 79606-05-6
dtxsid: DTXSID001000619
formula: C25H34O2
inchikey: ANBMVPQBRCOMBX-UHFFFAOYSA-N
norman_susdat_id: NS00060625
pubchem_cid: 3018843
smiles: O=C(OC1=CC=C(C=C1)CCCCC)C2=CC=C(C=C2)CCCCCCC
inchi:
InChI=1/C25H34O2/c1-3-5-7-8-10-12-21-13-17-23(18-14-21)25(26)27-24-19-15-22(16-20-24)11-9-6-4-2/h13-20H,3-12H2,1-2H3


name: 4-heptylphenyl 4-heptylbenzoate
cas: 79606-06-7
dtxsid: DTXSID301000620
formula: C27H38O2
inchikey: PWXQVCFBGSAERC-UHFFFAOYSA-N
norman_susdat_id: NS00061233
pubchem_cid: 3018844
smiles: O=C(OC1=CC=C(C=C1)CCCCCCC)C2=CC=C(C=C2)CCCCCCC
inchi:
InChI=1/C27H38O2/c1-3-5-7-9-11-13-23-15-19-25(20-16-23)27(28)29-26-21-17-24(18-22-26)14-12-10-8-6-4-2/h15-22H,3-14H2,1-2H3


name: Sertraline
cas: 79617-96-2
chebiid: CHEBI:9123
chemspiderid: 61881
dtxsid: DTXSID6023577
formula: C17H17Cl2N1
inchikey: VGKDLMBJGBXTGI-SJCJKPOMSA-N
norman_susdat_id: NS00000030
pubchem_cid: 68617
smiles: CN[C@H]1CC[C@@H](C2=CC=C(Cl)C(Cl)=C2)C2=C1C=CC=C2
inchi:
InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1


name: (1E)-4-(3,4-Dichlorophenyl)-N-methyl-3,4-dihydronaphthalen-1(2H)-imine--hydrogen chloride (1/1)
cas: 79617-99-5
chemspiderid: 5014
dtxsid: DTXSID30703815
formula: C17H15Cl2N1
inchikey: VUWMBIAOLDXLOZ-SJEOTZHBSA-N
norman_susdat_id: NS00038047
pubchem_cid: NA
smiles: Cl.CN=C1/CCC(C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
inchi:
InChI=1S/C17H15Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12H,7,9H2,1H3/b20-17+/t12-/m1/s1


name: Fluazinam
cas: 79622-59-6
chebiid: CHEBI:81843
chemspiderid: 82831
dtxsid: DTXSID7032551
formula: C13H4Cl2F6N4O4
inchikey: UZCGKGPEKUCDTF-UHFFFAOYSA-N
norman_susdat_id: NS00008648
pubchem_cid: 91731
smiles: [O-][N+](=O)c1cc(c(Cl)c(c1Nc1ncc(cc1Cl)C(F)(F)F)[N+]([O-])=O)C(F)(F)F
inchi:
InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23)


name: (3R-cis)-6-methoxy-4-[3-(3-vinyl-4-piperidyl)propyl]quinoline monohydrochloride
cas: 79626-11-2
dtxsid: DTXSID901000630
formula: C20H26N2O
inchikey: OJIIPRUMBJECJG-UHFFFAOYSA-N
norman_susdat_id: NS00061234
pubchem_cid: 22453047
smiles: Cl.N=1C=CC(=C2C=C(OC)C=CC12)CCCC3CCNCC3C=C
inchi:
InChI=1/C20H26N2O.ClH/c1-3-15-14-21-11-9-16(15)5-4-6-17-10-12-22-20-8-7-18(23-2)13-19(17)20;/h3,7-8,10,12-13,15-16,21H,1,4-6,9,11,14H2,2H3;1H


name: 2,2'-azobis[2-methylpropionamidine] diacetate
cas: 79629-13-3
formula: C8H18N6.2C2H4O2
inchikey: RDZMIVARQKFIHO-UHFFFAOYSA-N
norman_susdat_id: NS00091074
smiles: CC(O)=O.CC(O)=O.NC(=N)C(C)(C)N=NC(C)(C)C(N)=N
inchi:
InChI=1/C8H18N6.2C2H4O2/c1-7(2,5(9)10)13-14-8(3,4)6(11)12;2*1-2(3)4/h1-4H3,(H3,9,10)(H3,11,12);2*1H3,(H,3,4)


name: 4-(benzoylamino)-2,5-dibutoxybenzenediazonium hexafluorophosphate
cas: 79637-86-8
formula: C21H26N3O3.F6P
inchikey: QEQVNLOQDUJAAE-UHFFFAOYSA-O
norman_susdat_id: NS00090633
smiles: CCCCOc1cc([N+]#N)c(OCCCC)cc1NC(=O)c2ccccc2.F[P-](F)(F)(F)(F)F
inchi:
InChI=1/C21H25N3O3.F6P/c1-3-5-12-26-19-15-18(24-22)20(27-13-6-4-2)14-17(19)23-21(25)16-10-8-7-9-11-16;1-7(2,3,4,5)6/h7-11,14-15H,3-6,12-13H2,1-2H3;/q;-1/p+1


cas: 79641-12-6
formula: C28H27N3O8S
inchikey: GQGXSIQPECXJTG-UHFFFAOYSA-N
norman_susdat_id: NS00060626
pubchem_cid: 3018846
smiles: O=C(NC1=CC(OC)=CC=C1OC)C2=CC=3C=CC=CC3C(N=NC4=CC(=CC=C4OC)S(=O)(=O)CCO)=C2O
name:
N-(2,5-dimethoxyphenyl)-3-hydroxy-4-[[5-[(2-hydroxyethyl)sulphonyl]-2-methoxyphenyl]azo]naphthalene-2-carboxamide

inchi:
InChI=1/C28H27N3O8S/c1-37-18-8-10-24(38-2)22(15-18)29-28(34)21-14-17-6-4-5-7-20(17)26(27(21)33)31-30-23-16-19(9-11-25(23)39-3)40(35,36)13-12-32/h4-11,14-16,32-33H,12-13H2,1-3H3,(H,29,34)


cas: 79641-28-4
dtxsid: DTXSID201000639
formula: C23H20N2O9S2
inchikey: DJOIECWJTNHXBB-UHFFFAOYSA-N
norman_susdat_id: NS00061083
pubchem_cid: 3018847
smiles: O=C1C=2C=CC=CC2C(=O)C3=C(C=C(C(N)=C13)S(=O)(=O)O)NC4=CC(=CC=C4OC)S(=O)(=O)CCO
name:
1-amino-9,10-dihydro-4-[[5-[(2-hydroxyethyl)sulphonyl]-2-methoxyphenyl]amino]-9,10-dioxoanthracene-2-sulphonic acid

inchi:
InChI=1/C23H20N2O9S2/c1-34-17-7-6-12(35(29,30)9-8-26)10-15(17)25-16-11-18(36(31,32)33)21(24)20-19(16)22(27)13-4-2-3-5-14(13)23(20)28/h2-7,10-11,25-26H,8-9,24H2,1H3,(H,31,32,33)


name: 1-amino-4-[[5-[(2-hydroxyethyl)sulphonyl]-2-methoxyphenyl]amino]anthraquinone
cas: 79641-29-5
dtxsid: DTXSID501000640
formula: C23H20N2O6S
inchikey: CNCQCRCJZPZPKA-UHFFFAOYSA-N
norman_susdat_id: NS00062303
pubchem_cid: 16205331
smiles: O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(N)C13)NC4=CC(=CC=C4OC)S(=O)(=O)CCO
inchi:
InChI=1/C23H20N2O6S/c1-31-19-9-6-13(32(29,30)11-10-26)12-18(19)25-17-8-7-16(24)20-21(17)23(28)15-5-3-2-4-14(15)22(20)27/h2-9,12,25-26H,10-11,24H2,1H3


cas: 79641-31-9
dtxsid: DTXSID201000641
formula: C27H24N2O8S
inchikey: QSUUWOZVFLFFKO-UHFFFAOYSA-N
norman_susdat_id: NS00062304
pubchem_cid: 3018848
smiles: O=C(OCCS(=O)(=O)C1=CC=C(OC)C(=C1)NC2=CC=C(NC(=O)C)C=3C(=O)C=4C=CC=CC4C(=O)C23)C
name:
2-[[3-[(4-acetamido-9,10-dihydro-9,10-dioxo-1-anthryl)amino]-4-methoxyphenyl]sulphonyl]ethyl acetate

inchi:
InChI=1/C27H24N2O8S/c1-15(30)28-20-9-10-21(25-24(20)26(32)18-6-4-5-7-19(18)27(25)33)29-22-14-17(8-11-23(22)36-3)38(34,35)13-12-37-16(2)31/h4-11,14,29H,12-13H2,1-3H3,(H,28,30)


name: Fleroxacin
cas: 79660-72-3
chebiid: CHEBI:31810
chemspiderid: 3240
dtxsid: DTXSID1046714
formula: C17H18F3N3O3
inchikey: XBJBPGROQZJDOJ-UHFFFAOYSA-N
norman_susdat_id: NS00005485
pubchem_cid: 3357
smiles: CN1CCN(CC1)c1c(F)cc2c(c1F)n(CCF)cc(C(O)=O)c2=O
inchi:
InChI=1S/C17H18F3N3O3/c1-21-4-6-22(7-5-21)15-12(19)8-10-14(13(15)20)23(3-2-18)9-11(16(10)24)17(25)26/h8-9H,2-7H2,1H3,(H,25,26)


name: 2,3-dihydro-N-hydroxy-5,6-dimethoxy-1H-indene-2-carboxamidine monohydrochloride
cas: 79660-76-7
dtxsid: DTXSID101000648
formula: C12H16N2O3
inchikey: ZGEYQGVDCVQKIF-UHFFFAOYSA-N
norman_susdat_id: NS00060673
pubchem_cid: NA
smiles: Cl.N=C(NO)C1CC2=CC(OC)=C(OC)C=C2C1
inchi:
InChI=1/C12H16N2O3.ClH/c1-16-10-5-7-3-9(12(13)14-15)4-8(7)6-11(10)17-2;/h5-6,9,15H,3-4H2,1-2H3,(H2,13,14);1H


cas: 79665-24-0
chemspiderid: 4590409
dtxsid: DTXSID00888562
formula: C44H34Cl2N6O4
inchikey: QMTATPHFLAXQKR-NNGRHKRUSA-N
norman_susdat_id: NS00001119
pubchem_cid: 5490888
smiles: Cc1ccc(Cl)cc1NN=C1C(=O)C(=Cc2ccccc12)C(=O)Nc1cc(C)c(NC(=O)C2=Cc3ccccc3C(=NNc3cc(Cl)ccc3C)C2=O)cc1C
name:
2-Naphthalenecarboxamide, N,N'-(2,5-dimethyl-1,4-phenylene)bis[4-[2-(5-chloro-2-methylphenyl)diazenyl]-3-hydroxy-

inchi:
InChI=1S/C44H34Cl2N6O4/c1-23-13-15-29(45)21-37(23)49-51-39-31-11-7-5-9-27(31)19-33(41(39)53)43(55)47-35-17-26(4)36(18-25(35)3)48-44(56)34-20-28-10-6-8-12-32(28)40(42(34)54)52-50-38-22-30(46)16-14-24(38)2/h5-22,49-50H,1-4H3,(H,47,55)(H,48,56)/b51-39-,52-40+


cas: 79665-25-1
formula: C20H18ClN5O5
inchikey: CQPRNMLECRNDCD-UHFFFAOYSA-N
norman_susdat_id: NS00061127
pubchem_cid: 3018849
smiles: O=C(OCC)C1=CC=C(Cl)C(N=NC(C(=O)NC2=CC=C3NC(=O)NC3=C2)C(=O)C)=C1
name:
Ethyl 4-chloro-3-[[1-[[(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)amino]carbonyl]-2-oxopropyl]azo]benzoate

inchi:
InChI=1/C20H18ClN5O5/c1-3-31-19(29)11-4-6-13(21)15(8-11)25-26-17(10(2)27)18(28)22-12-5-7-14-16(9-12)24-20(30)23-14/h4-9,17H,3H2,1-2H3,(H,22,28)(H2,23,24,30)


name: 3-hydroxy-4-[(2-methyl-4-nitrophenyl)azo]-N-(p-tolyl)naphthalene-2-carboxamide
cas: 79665-27-3
formula: C25H21N4O4
inchikey: SGGRIOUAPXRXOF-UHFFFAOYSA-N
norman_susdat_id: NS00061128
pubchem_cid: 3018850
smiles: O=C(NC1=CC=C(C=C1)C)C2=CC=3C=CC=CC3C(N=NC4=CC=C(C=C4C)[N+](=O)[O-])=C2O
inchi:
InChI=1/C25H20N4O4/c1-15-7-9-18(10-8-15)26-25(31)21-14-17-5-3-4-6-20(17)23(24(21)30)28-27-22-12-11-19(29(32)33)13-16(22)2/h3-14,30H,1-2H3,(H,26,31)


name: 4-[(2,3-dichlorophenyl)azo]-3-hydroxy-N-(2-methylphenyl)naphthalene-2-carboxamide
cas: 79665-28-4
formula: C24H17Cl2N3O2
inchikey: CHFVOVBBQTXRGA-UHFFFAOYSA-N
norman_susdat_id: NS00062350
pubchem_cid: 3018851
smiles: O=C(NC=1C=CC=CC1C)C2=CC=3C=CC=CC3C(N=NC=4C=CC=C(Cl)C4Cl)=C2O
inchi:
InChI=1/C24H17Cl2N3O2/c1-14-7-2-5-11-19(14)27-24(31)17-13-15-8-3-4-9-16(15)22(23(17)30)29-28-20-12-6-10-18(25)21(20)26/h2-13,30H,1H3,(H,27,31)


cas: 79665-29-5
formula: C32H25ClN4O4
inchikey: JTOWFLLZNQATAY-UHFFFAOYSA-N
norman_susdat_id: NS00060674
pubchem_cid: NA
smiles: O=C(NC1=CC(OC)=C(N=NC2=C(O)C(=CC=3C=CC=CC32)C(=O)NC4=CC=C(Cl)C=C4)C=C1C)C=5C=CC=CC5
name:
4-[[4-(benzoylamino)-2-methoxy-5-methylphenyl]azo]-N-(4-chlorophenyl)-3-hydroxynaphthalene-2-carboxamide

inchi:
InChI=1/C32H25ClN4O4/c1-19-16-27(28(41-2)18-26(19)35-31(39)20-8-4-3-5-9-20)36-37-29-24-11-7-6-10-21(24)17-25(30(29)38)32(40)34-23-14-12-22(33)13-15-23/h3-18,38H,1-2H3,(H,34,40)(H,35,39)


cas: 79665-30-8
formula: C39H27ClF3N5O5
inchikey: PWVSVPMRPDQSJD-UHFFFAOYSA-N
norman_susdat_id: NS00060675
pubchem_cid: NA
name:
N-[4-(benzoylamino)phenyl]-4-[[5-[[[2-chloro-5-(trifluoromethyl)phenyl]amino]carbonyl]-2-methoxyphenyl]azo]-3-hydroxynaphthalene-2-carboxamide

inchi:
InChI=1/C39H27ClF3N5O5/c1-53-33-18-11-24(37(51)46-31-21-25(39(41,42)43)12-17-30(31)40)20-32(33)47-48-34-28-10-6-5-9-23(28)19-29(35(34)49)38(52)45-27-15-13-26(14-16-27)44-36(50)22-7-3-2-4-8-22/h2-21,49H,1H3,(H,44,50)(H,45,52)(H,46,51)

smiles:
O=C(NC1=CC=C(C=C1)NC(=O)C2=CC=3C=CC=CC3C(N=NC4=CC(=CC=C4OC)C(=O)NC5=CC(=CC=C5Cl)C(F)(F)F)=C2O)C=6C=CC=CC6


cas: 79665-31-9
formula: C35H33N7O9S2
inchikey: FQXQFQYHVJJUFP-UHFFFAOYSA-N
norman_susdat_id: NS00062351
pubchem_cid: 44148712
name:
4-[[4,5-dihydro-3-methyl-1-(4-methylphenyl)-5-oxo-1H-pyrazol-4-yl]azo]-4'-[[1-[[(2,4-dimethylphenyl)amino]carbonyl]-2-oxopropyl]azo][1,1'-biphenyl]-2,2'-disulphonic acid

inchi:
InChI=1/C35H33N7O9S2/c1-19-6-11-26(12-7-19)42-35(45)32(22(4)41-42)39-37-24-9-13-27(30(17-24)52(46,47)48)28-14-10-25(18-31(28)53(49,50)51)38-40-33(23(5)43)34(44)36-29-15-8-20(2)16-21(29)3/h6-18,32-33H,1-5H3,(H,36,44)(H,46,47,48)(H,49,50,51)

smiles:
O=C(NC1=CC=C(C=C1C)C)C(N=NC=2C=CC(C3=CC=C(N=NC4C(=O)N(N=C4C)C5=CC=C(C=C5)C)C=C3S(=O)(=O)O)=C(C2)S(=O)(=O)O)C(=O)C


cas: 79665-32-0
formula: C34H30N8O8S2
inchikey: AHKXUZPUGDMLKQ-UHFFFAOYSA-N
norman_susdat_id: NS00091099
name:
4,4'-bis[[4,5-dihydro-3-methyl-1-(4-methylphenyl)-5-oxo-1H-pyrazol-4-yl]azo][1,1'-biphenyl]-2,2'-disulphonic acid

inchi:
InChI=1/C34H30N8O8S2/c1-19-5-11-25(12-6-19)41-33(43)31(21(3)39-41)37-35-23-9-15-27(29(17-23)51(45,46)47)28-16-10-24(18-30(28)52(48,49)50)36-38-32-22(4)40-42(34(32)44)26-13-7-20(2)8-14-26/h5-18,31-32H,1-4H3,(H,45,46,47)(H,48,49,50)

smiles:
Cc1ccc(cc1)N6/N=C(/C)C(N=Nc2ccc(c(c2)S(O)(=O)=O)c3ccc(cc3S(O)(=O)=O)N=NC5C(\C)=N/N(c4ccc(C)cc4)C5=O)C6=O


cas: 79665-33-1
formula: C35H31Cl2N7O3
inchikey: QURJNFGMNWKKIZ-UHFFFAOYSA-N
norman_susdat_id: NS00061129
pubchem_cid: 44152152
smiles: O=C(NC1=CC=C(C=C1C)C)C(N=NC=2C=CC(=CC2Cl)C3=CC=C(N=NC4C(=O)N(N=C4C)C5=CC=C(C=C5)C)C(Cl)=C3)C(=O)C
name:
2-[[3,3'-dichloro-4'-[[4,5-dihydro-3-methyl-5-oxo-1-(p-tolyl)-1H-pyrazol-4-yl]azo][1,1'-biphenyl]-4-yl]azo]-N-(2,4-dimethylphenyl)-3-oxobutyramide

inchi:
InChI=1/C35H31Cl2N7O3/c1-19-6-11-26(12-7-19)44-35(47)32(22(4)43-44)41-39-30-14-9-24(17-27(30)36)25-10-15-31(28(37)18-25)40-42-33(23(5)45)34(46)38-29-13-8-20(2)16-21(29)3/h6-18,32-33H,1-5H3,(H,38,46)


name: 4,4'-bis[[1-[[(2-methylphenyl)amino]carbonyl]-2-oxopropyl]azo][1,1'-biphenyl]-2,2'-disulphonic acid
cas: 79665-34-2
formula: C34H32N6O10S2
inchikey: ZORXFDYIZLBEOC-UHFFFAOYSA-N
norman_susdat_id: NS00060693
pubchem_cid: 44150431
inchi:
InChI=1/C34H32N6O10S2/c1-19-9-5-7-11-27(19)35-33(43)31(21(3)41)39-37-23-13-15-25(29(17-23)51(45,46)47)26-16-14-24(18-30(26)52(48,49)50)38-40-32(22(4)42)34(44)36-28-12-8-6-10-20(28)2/h5-18,31-32H,1-4H3,(H,35,43)(H,36,44)(H,45,46,47)(H,48,49,50)

smiles:
O=C(NC=1C=CC=CC1C)C(N=NC=2C=CC(C3=CC=C(N=NC(C(=O)NC=4C=CC=CC4C)C(=O)C)C=C3S(=O)(=O)O)=C(C2)S(=O)(=O)O)C(=O)C


name: 9,10-Anthracenedione, 1,1'-[(4-methyl-1,3-phenylene)diimino]bis-
cas: 79665-35-3
chemspiderid: 151967
dtxsid: DTXSID9072862
formula: C35H22N2O4
inchikey: YPAAQIDLHHHJAY-UHFFFAOYSA-N
norman_susdat_id: NS00038049
pubchem_cid: 174177
smiles: Cc1ccc(Nc2c3C(=O)c4c(cccc4)C(=O)c3ccc2)cc1Nc1c2C(=O)c3c(cccc3)C(=O)c2ccc1
inchi:
InChI=1S/C35H22N2O4/c1-19-16-17-20(36-27-14-6-12-25-30(27)34(40)23-10-4-2-8-21(23)32(25)38)18-29(19)37-28-15-7-13-26-31(28)35(41)24-11-5-3-9-22(24)33(26)39/h2-18,36-37H,1H3


name: Bis(3-phenyl-L-alanine) sulphate
cas: 79679-86-0
formula: C9H11NO2.1/2H2O4S
inchikey: HMAAOTWUEFTWQD-QXGOIDDHSA-N
norman_susdat_id: NS00090283
smiles: N[C@@H](Cc1ccccc1)C(=O)O.N[C@@H](Cc2ccccc2)C(=O)O.OS(=O)(=O)O
inchi:
InChI=1/2C9H11NO2.H2O4S/c2*10-8(9(11)12)6-7-4-2-1-3-5-7;1-5(2,3)4/h2*1-5,8H,6,10H2,(H,11,12);(H2,1,2,3,4)


cas: 79682-32-9
formula: C35H27N4O7S2
inchikey: XDJFPQWBVMCPSL-UHFFFAOYSA-M
norman_susdat_id: NS00060888
pubchem_cid: 4144376
name:
Hydrogen 9-[(3-methoxyphenyl)amino]-7-phenyl-5-(phenylamino)-4,10-disulphonatobenzo[a]phenazinium, compound with N,N'-bis(m-tolyl)guanidine (1:1)

inchi:
InChI=1/C35H26N4O7S2.C15H17N3/c1-46-25-15-8-12-23(18-25)37-28-19-30-27(21-33(28)48(43,44)45)38-35-26-16-9-17-32(47(40,41)42)34(26)29(36-22-10-4-2-5-11-22)20-31(35)39(30)24-13-6-3-7-14-24;1-11-5-3-7-13(9-11)17-15(16)18-14-8-4-6-12(2)10-14/h2-21H,1H3,(H3,36,37,40,41,42,43,44,45);3-10H,1-2H3,(H3,16,17,18)/p-1

smiles:
O=S(=O)([O-])C1=CC=CC=2C3=NC=4C=C(C(=CC4[N+](C=5C=CC=CC5)=C3C=C(NC=6C=CC=CC6)C21)NC=7C=CC=C(OC)C7)S(=O)(=O)[O-].N=C(NC1=CC=CC(=C1)C)NC2=CC=CC(=C2)C


cas: 79682-33-0
formula: C35H34N6O10S2
inchikey: MMEPVQGSGDDTRS-UHFFFAOYSA-N
norman_susdat_id: NS00060889
pubchem_cid: 44145563
name:
4-[[1-[[(2,4-dimethylphenyl)amino]carbonyl]-2-oxopropyl]azo]-4'-[[1-[[(2-methylphenyl)amino]carbonyl]-2-oxopropyl]azo][1,1'-biphenyl]-2,2'-disulphonic acid

inchi:
InChI=1/C35H34N6O10S2/c1-19-10-15-29(21(3)16-19)37-35(45)33(23(5)43)41-39-25-12-14-27(31(18-25)53(49,50)51)26-13-11-24(17-30(26)52(46,47)48)38-40-32(22(4)42)34(44)36-28-9-7-6-8-20(28)2/h6-18,32-33H,1-5H3,(H,36,44)(H,37,45)(H,46,47,48)(H,49,50,51)

smiles:
O=C(NC=1C=CC=CC1C)C(N=NC=2C=CC(C3=CC=C(N=NC(C(=O)NC4=CC=C(C=C4C)C)C(=O)C)C=C3S(=O)(=O)O)=C(C2)S(=O)(=O)O)C(=O)C


name: Benzo[1,2-b:4,5-b']difuran-2,6-dione, 3-phenyl-7-(4-propoxyphenyl)-
cas: 79694-17-0
chemspiderid: 57524525
dtxsid: DTXSID5074632
formula: C25H18O5
inchikey: ITMNEINISUYYJO-UHFFFAOYSA-N
norman_susdat_id: NS00022803
pubchem_cid: 14028792
smiles: CCCOC1=CC=C(C=C1)C1=C2C=C3OC(=O)C(=C3C=C2OC1=O)C1=CC=CC=C1
inchi:
InChI=1S/C25H18O5/c1-2-12-28-17-10-8-16(9-11-17)23-19-14-20-18(13-21(19)30-25(23)27)22(24(26)29-20)15-6-4-3-5-7-15/h3-11,13-14H,2,12H2,1H3


cas: 79694-44-3
formula: C28H19N5O4
inchikey: KSRXHIIGJKQXBQ-UHFFFAOYSA-N
norman_susdat_id: NS00062045
pubchem_cid: NA
smiles: N#CC(C(=O)NC1=CC=CC(=C1)C)=C2NC(C=3C=CC=CC32)=C4C(=O)NC(=O)N(C=5C=CC=CC5)C4=O
name:
2-cyano-2-[2,3-dihydro-3-(tetrahydro-2,4,6-trioxo-1-phenyl-5(2H)-pyrimidinylidene)-1H-isoindol-1-ylidene]-N-(3-methylphenyl)acetamide

inchi:
InChI=1/C28H19N5O4/c1-16-8-7-9-17(14-16)30-25(34)21(15-29)23-19-12-5-6-13-20(19)24(31-23)22-26(35)32-28(37)33(27(22)36)18-10-3-2-4-11-18/h2-14,31H,1H3,(H,30,34)(H,32,35,37)


name: Levonorgestrel
cas: 797-63-7
chebiid: CHEBI:7630
chemspiderid: 21240852
dtxsid: DTXSID3036496
formula: C21H28O2
inchikey: WWYNJERNGUHSAO-UHFFFAOYSA-N
norman_susdat_id: NS00002177
pubchem_cid: 4542
smiles: CCC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C
inchi:
InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3


name: alpha-Methylfentanyl
cas: 79704-88-4
chemspiderid: 56081
dtxsid: DTXSID60273955
formula: C23H30N2O1
inchikey: NGTVDHYUFBKWID-UHFFFAOYSA-N
norman_susdat_id: NS00015370
pubchem_cid: 62281
smiles: CCC(=O)N(C1CCN(CC1)C(C)CC2=CC=CC=C2)C3=CC=CC=C3
inchi:
InChI=1S/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-14-16-24(17-15-22)19(2)18-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3


name: trans-1-butoxy-4-(4-propylcyclohexyl)benzene
cas: 79709-84-5
formula: C19H30O
inchikey: BPVJENLMEMWFBW-UHFFFAOYSA-N
norman_susdat_id: NS00060414
pubchem_cid: 583799
smiles: O(C1=CC=C(C=C1)C2CCC(CCC)CC2)CCCC
inchi:
InChI=1/C19H30O/c1-3-5-15-20-19-13-11-18(12-14-19)17-9-7-16(6-4-2)8-10-17/h11-14,16-17H,3-10,15H2,1-2H3


name: trans-4-ethyl-4'-(4-pentylcyclohexyl)-1,1'-biphenyl
cas: 79709-85-6
dtxsid: DTXSID301000682
formula: C25H34
inchikey: JOLGXBQYTARJLD-UHFFFAOYSA-N
norman_susdat_id: NS00062072
pubchem_cid: 630553
smiles: C=1C=C(C=CC1C=2C=CC(=CC2)C3CCC(CCCCC)CC3)CC
inchi:
InChI=1/C25H34/c1-3-5-6-7-21-10-14-23(15-11-21)25-18-16-24(17-19-25)22-12-8-20(4-2)9-13-22/h8-9,12-13,16-19,21,23H,3-7,10-11,14-15H2,1-2H3


name: 3-dodecyl-1-(2,2,6,6-tetramethyl-4-piperidyl)pyrrolidine-2,5-dione
cas: 79720-19-7
dtxsid: DTXSID60868542
formula: C25H46N2O2
inchikey: FBIXXCXCZOZFCO-UHFFFAOYSA-N
norman_susdat_id: NS00062073
pubchem_cid: 174179
smiles: O=C1N(C(=O)C(C1)CCCCCCCCCCCC)C2CC(NC(C)(C)C2)(C)C
inchi:
InChI=1/C25H46N2O2/c1-6-7-8-9-10-11-12-13-14-15-16-20-17-22(28)27(23(20)29)21-18-24(2,3)26-25(4,5)19-21/h20-21,26H,6-19H2,1-5H3


name: Hexahydro-N-(2,2,6,6-tetramethyl-4-piperidyl)phthalimide
cas: 79720-22-2
dtxsid: DTXSID101000686
formula: C17H28N2O2
inchikey: OXAUHFISPWLGBV-UHFFFAOYSA-N
norman_susdat_id: NS00061036
pubchem_cid: 3018856
smiles: O=C1N(C(=O)C2CCCCC12)C3CC(NC(C)(C)C3)(C)C
inchi:
InChI=1/C17H28N2O2/c1-16(2)9-11(10-17(3,4)18-16)19-14(20)12-7-5-6-8-13(12)15(19)21/h11-13,18H,5-10H2,1-4H3


name: 1,2,3,6-tetrahydro-4-methyl-N-(2,2,6,6-tetramethyl-4-piperidyl)phthalimide
cas: 79720-23-3
dtxsid: DTXSID801000687
formula: C18H28N2O2
inchikey: XIMXZMJOUJVSOT-UHFFFAOYSA-N
norman_susdat_id: NS00062074
pubchem_cid: 3018857
smiles: O=C1N(C(=O)C2CC(=CCC12)C)C3CC(NC(C)(C)C3)(C)C
inchi:
InChI=1/C18H28N2O2/c1-11-6-7-13-14(8-11)16(22)20(15(13)21)12-9-17(2,3)19-18(4,5)10-12/h6,12-14,19H,7-10H2,1-5H3


name: Hexahydro-4-methyl-N-(2,2,6,6-tetramethyl-4-piperidyl)phthalimide
cas: 79720-24-4
dtxsid: DTXSID501000688
formula: C18H30N2O2
inchikey: WWHKCKYSXZTSEP-UHFFFAOYSA-N
norman_susdat_id: NS00062075
pubchem_cid: 3018858
smiles: O=C1N(C(=O)C2CC(C)CCC12)C3CC(NC(C)(C)C3)(C)C
inchi:
InChI=1/C18H30N2O2/c1-11-6-7-13-14(8-11)16(22)20(15(13)21)12-9-17(2,3)19-18(4,5)10-12/h11-14,19H,6-10H2,1-5H3


name: 1,2,5,6-tetrahydro-N-(2,2,6,6-tetramethyl-4-piperidyl)phthalimide
cas: 79720-28-8
dtxsid: DTXSID501000690
formula: C17H26N2O2
inchikey: VVUWERMQUQLKSQ-UHFFFAOYSA-N
norman_susdat_id: NS00061037
pubchem_cid: 3018860
smiles: O=C1N(C(=O)C2CCC=CC12)C3CC(NC(C)(C)C3)(C)C
inchi:
InChI=1/C17H26N2O2/c1-16(2)9-11(10-17(3,4)18-16)19-14(20)12-7-5-6-8-13(12)15(19)21/h5,7,11-13,18H,6,8-10H2,1-4H3


name: 5-acetyl-10,11-dihydro-3-nitro-5H-dibenz[b,f]azepine
cas: 79752-03-7
dtxsid: DTXSID101000705
formula: C16H15N2O3
inchikey: LZEJPLZDYOQHSM-UHFFFAOYSA-N
norman_susdat_id: NS00061039
pubchem_cid: 2246474
smiles: O=C(N1C=2C=CC=CC2CCC3=CC=C(C=C31)[N+](=O)[O-])C
inchi:
InChI=1/C16H14N2O3/c1-11(19)17-15-5-3-2-4-12(15)6-7-13-8-9-14(18(20)21)10-16(13)17/h2-5,8-10H,6-7H2,1H3


name: Dimethyltetradecylsulphonium methyl sulphate
cas: 79762-45-1
dtxsid: DTXSID101000717
formula: C16H35S
inchikey: PNLKJHBHBRSHQN-UHFFFAOYSA-M
norman_susdat_id: NS00061040
pubchem_cid: 20134162
smiles: O=S(=O)([O-])OC.[S+](C)(C)CCCCCCCCCCCCCC
inchi:
InChI=1/C16H35S.CH4O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)3;1-5-6(2,3)4/h4-16H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1


name: Iotrolan
cas: 79770-24-4
chebiid: CHEBI:31715
chemspiderid: 3607
dtxsid: DTXSID0023165
formula: C37H48I6N6O18
inchikey: XUHXFSYUBXNTHU-UHFFFAOYSA-N
norman_susdat_id: NS00005779
pubchem_cid: 3738
inchi:
InChI=1S/C37H48I6N6O18/c1-48(32-28(40)22(34(64)44-12(4-50)16(58)8-54)26(38)23(29(32)41)35(65)45-13(5-51)17(59)9-55)20(62)3-21(63)49(2)33-30(42)24(36(66)46-14(6-52)18(60)10-56)27(39)25(31(33)43)37(67)47-15(7-53)19(61)11-57/h12-19,50-61H,3-11H2,1-2H3,(H,44,64)(H,45,65)(H,46,66)(H,47,67)

smiles:
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


cas: 79770-26-6
dtxsid: DTXSID10890393
formula: C37H28N6O8S2
inchikey: OGIOWQXGUNUPJM-UHFFFAOYSA-L
norman_susdat_id: NS00061041
pubchem_cid: NA
name:
Disodium 7-[[4-[[4-[[4-(benzoylamino)benzoyl]amino]-o-tolyl]azo]phenyl]azo]naphthalene-1,3-disulphonate

inchi:
InChI=1/C37H28N6O8S2.2Na/c1-23-19-30(39-37(45)25-7-10-27(11-8-25)38-36(44)24-5-3-2-4-6-24)17-18-34(23)43-41-29-15-13-28(14-16-29)40-42-31-12-9-26-20-32(52(46,47)48)22-35(33(26)21-31)53(49,50)51;;/h2-22H,1H3,(H,38,44)(H,39,45)(H,46,47,48)(H,49,50,51);;/q;2*+1/p-2

smiles:
[Na+].[Na+].O=C(NC1=CC=C(C=C1)C(=O)NC2=CC=C(N=NC3=CC=C(N=NC4=CC=C5C=C(C=C(C5=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])C=C3)C(=C2)C)C=6C=CC=CC6


name: Ethanol, 2-[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenoxy]-
cas: 79771-30-5
chemspiderid: 4946064
dtxsid: DTXSID4072863
formula: C15H11Cl6N3O2
inchikey: DYNCQGWLQDAERY-UHFFFAOYSA-N
norman_susdat_id: NS00038053
pubchem_cid: 174185
smiles: OCCOc1ccc(/C=C/c2nc(nc(n2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)cc1
inchi:
InChI=1S/C15H11Cl6N3O2/c16-14(17,18)12-22-11(23-13(24-12)15(19,20)21)6-3-9-1-4-10(5-2-9)26-8-7-25/h1-6,25H,7-8H2/b6-3+


name: Perfluorododecanesulfonic acid (PFDOS)
cas: 79780-39-5
chemspiderid: 2286297
dtxsid: DTXSID20873011
formula: C12H1F25O3S1
inchikey: CFCRODHVHXGTPC-UHFFFAOYSA-N
norman_susdat_id: NS00011367
pubchem_cid: 3018866
smiles: O=[S](=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C12HF25O3S/c13-1(14,3(17,18)5(21,22)7(25,26)9(29,30)11(33,34)35)2(15,16)4(19,20)6(23,24)8(27,28)10(31,32)12(36,37)41(38,39)40/h(H,38,39,40)


name: 3-Pyridinecarboxylic acid, 4-cyclohexyl-2-(1,1-dimethylethyl)phenyl ester
cas: 79781-87-6
chemspiderid: 171882
dtxsid: DTXSID70229908
formula: C22H27N1O2
inchikey: IKARRQFFZRTPEB-UHFFFAOYSA-N
norman_susdat_id: NS00038054
pubchem_cid: 198586
smiles: CC(C)(C)c1c(OC(=O)c2cccnc2)ccc(c1)C1CCCCC1
inchi:
InChI=1S/C22H27NO2/c1-22(2,3)19-14-17(16-8-5-4-6-9-16)11-12-20(19)25-21(24)18-10-7-13-23-15-18/h7,10-16H,4-6,8-9H2,1-3H3


name: 1,3-dihydro-6-methyl-4-(morpholinobenzyl)furo[3,4-c]pyridin-7-ol
cas: 79784-17-1
dtxsid: DTXSID401000728
formula: C19H22N2O3
inchikey: MFTJWNHDXBVQFO-UHFFFAOYSA-N
norman_susdat_id: NS00060891
pubchem_cid: NA
smiles: OC1=C(N=C(C2=C1COC2)CC=3C=CC=CC3N4CCOCC4)C
inchi:
InChI=1/C19H22N2O3/c1-13-19(22)16-12-24-11-15(16)17(20-13)10-14-4-2-3-5-18(14)21-6-8-23-9-7-21/h2-5,22H,6-12H2,1H3


cas: 79793-01-4
formula: C15H16N4O5S.K
inchikey: OJIBMMKMXQHCPN-UHFFFAOYSA-N
norman_susdat_id: NS00090952
smiles: [K+].COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(C)cc(C)n2
name:
Methyl o-[[[[(4,6-dimethyl-2-pyrimidinyl)amino]carbonyl]amino]sulphonyl]benzoate, monopotassium salt

inchi:
InChI=1/C15H16N4O5S.K/c1-9-8-10(2)17-14(16-9)18-15(21)19-25(22,23)12-7-5-4-6-11(12)13(20)24-3;/h4-8H,1-3H3,(H2,16,17,18,19,21);/q;+1


name: Methyl o-[[[[(4,6-dimethyl-2-pyrimidinyl)amino]carbonyl]amino]sulphonyl]benzoate, monosodium salt
cas: 79793-02-5
formula: C15H16N4O5S.Na
inchikey: PDQIJJAIZMIKTI-UHFFFAOYSA-N
norman_susdat_id: NS00090293
smiles: [Na+].COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(C)cc(C)n2
inchi:
InChI=1/C15H16N4O5S.Na/c1-9-8-10(2)17-14(16-9)18-15(21)19-25(22,23)12-7-5-4-6-11(12)13(20)24-3;/h4-8H,1-3H3,(H2,16,17,18,19,21);/q;+1


name: Disodium 7-[[4-[[4-[(4-aminobenzoyl)amino]-o-tolyl]azo]phenyl]azo]naphthalene-1,3-disulphonate
cas: 79793-03-6
dtxsid: DTXSID70890394
formula: C30H24N6O7S2
inchikey: ATGDUPPIZCDLBN-UHFFFAOYSA-L
norman_susdat_id: NS00061065
pubchem_cid: 174188
inchi:
InChI=1/C30H24N6O7S2.2Na/c1-18-14-24(32-30(37)19-2-5-21(31)6-3-19)12-13-28(18)36-34-23-10-8-22(9-11-23)33-35-25-7-4-20-15-26(44(38,39)40)17-29(27(20)16-25)45(41,42)43;;/h2-17H,31H2,1H3,(H,32,37)(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2

smiles:
[Na+].[Na+].O=C(NC1=CC=C(N=NC2=CC=C(N=NC3=CC=C4C=C(C=C(C4=C3)S(=O)(=O)[O-])S(=O)(=O)[O-])C=C2)C(=C1)C)C5=CC=C(N)C=C5


name: Loratadine
cas: 79794-75-5
chebiid: CHEBI:6538
chemspiderid: 3820
dtxsid: DTXSID2023224
formula: C22H23Cl1N2O2
inchikey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
norman_susdat_id: NS00002063
pubchem_cid: 3957
smiles: CCOC(=O)N1CCC(CC1)=C1c2ccc(Cl)cc2CCc2cccnc12
inchi:
InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3


name: 1-[(phosphonooxy)methyl]ethylene dilaurate
cas: 79806-85-2
dtxsid: DTXSID301000749
formula: C27H53O8P
inchikey: OKLASJZQBDJAPH-UHFFFAOYSA-N
norman_susdat_id: NS00062129
pubchem_cid: 3702282
smiles: O=C(OCC(OC(=O)CCCCCCCCCCC)COP(=O)(O)O)CCCCCCCCCCC
inchi:
InChI=1/C27H53O8P/c1-3-5-7-9-11-13-15-17-19-21-26(28)33-23-25(24-34-36(30,31)32)35-27(29)22-20-18-16-14-12-10-8-6-4-2/h25H,3-24H2,1-2H3,(H2,30,31,32)


cas: 79809-26-0
formula: C33H27ClN8O16S5
inchikey: AHVQFIVLXIXFPB-UHFFFAOYSA-J
norman_susdat_id: NS00060945
pubchem_cid: NA
name:
Tetrasodium 3-[[5-[[4-chloro-6-[[3-[[2-(sulphonatooxy)ethyl]sulphonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]-2-sulphonatophenyl]azo]-4-hydroxy-6-[(3-sulphonatophenyl)amino]naphthalene-2-sulphonate

inchi:
InChI=1/C33H27ClN8O16S5.4Na/c34-31-38-32(36-20-4-1-5-23(14-20)59(44,45)12-11-58-63(55,56)57)40-33(39-31)37-22-9-10-27(61(49,50)51)26(17-22)41-42-29-28(62(52,53)54)13-18-7-8-21(16-25(18)30(29)43)35-19-3-2-6-24(15-19)60(46,47)48;;;;/h1-10,13-17,35,43H,11-12H2,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H2,36,37,38,39,40);;;;/q;4*+1/p-4

smiles:
[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])OCCS(=O)(=O)C=1C=CC=C(C1)NC2=NC(Cl)=NC(=N2)NC3=CC=C(C(N=NC4=C(O)C5=CC(=CC=C5C=C4S(=O)(=O)[O-])NC6=CC=CC(=C6)S(=O)(=O)[O-])=C3)S(=O)(=O)[O-]


name: 4-[(2,4-dinitrophenyl)azo]-N-phenylnaphthalen-1-amine
cas: 79811-55-5
formula: C22H17N5O4
inchikey: LDNMUBGKPCFSHV-UHFFFAOYSA-N
norman_susdat_id: NS00060946
pubchem_cid: 3018870
smiles: O=[N+]([O-])C1=CC=C(N=NC2=CC=C(NC=3C=CC=CC3)C=4C=CC=CC24)C(=C1)[N+](=O)[O-]
inchi:
InChI=1/C22H15N5O4/c28-26(29)16-10-11-21(22(14-16)27(30)31)25-24-20-13-12-19(17-8-4-5-9-18(17)20)23-15-6-2-1-3-7-15/h1-14,23H


name: N-[4-[[(4-chloro-3-nitrophenyl)sulphonyl]amino]phenyl]acetamide
cas: 79817-49-5
dtxsid: DTXSID201000758
formula: C14H13ClN3O5S
inchikey: FAGBGCWSFWSOHI-UHFFFAOYSA-N
norman_susdat_id: NS00062130
pubchem_cid: 3018871
smiles: O=C(NC1=CC=C(C=C1)NS(=O)(=O)C2=CC=C(Cl)C(=C2)[N+](=O)[O-])C
inchi:
InChI=1/C14H12ClN3O5S/c1-9(19)16-10-2-4-11(5-3-10)17-24(22,23)12-6-7-13(15)14(8-12)18(20)21/h2-8,17H,1H3,(H,16,19)


name: Sodium 5-(acetylamino)-2-nitrobenzoate
cas: 79817-51-9
formula: C9H8N2O5.Na
inchikey: POQYVHDDPCHYCW-UHFFFAOYSA-M
norman_susdat_id: NS00090304
smiles: [Na+].CC(=O)Nc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-]
inchi:
InChI=1/C9H8N2O5.Na/c1-5(12)10-6-2-3-8(11(15)16)7(4-6)9(13)14;/h2-4H,1H3,(H,10,12)(H,13,14);/q;+1/p-1


name: Sodium 3-(4-methyl-2-nitrophenoxy)propanesulphonate
cas: 79817-52-0
formula: C10H13NO6S.Na
inchikey: NYUMEYVVSINMIU-UHFFFAOYSA-M
norman_susdat_id: NS00090515
smiles: [Na+].Cc1ccc(OCCCS(=O)(=O)[O-])c(c1)[N+](=O)[O-]
inchi:
InChI=1/C10H13NO6S.Na/c1-8-3-4-10(9(7-8)11(12)13)17-5-2-6-18(14,15)16;/h3-4,7H,2,5-6H2,1H3,(H,14,15,16);/q;+1/p-1


name: 3-chloro-N-[4-(5-hydroxy-3-methyl-1H-pyrazol-1-yl)phenyl]propionamide
cas: 79817-54-2
dtxsid: DTXSID301000763
formula: C13H14ClN3O2
inchikey: AIGXMJFHKVXZEO-UHFFFAOYSA-N
norman_susdat_id: NS00061072
pubchem_cid: NA
smiles: O=C(NC1=CC=C(C=C1)N2N=C(C=C2O)C)CCCl
inchi:
InChI=1/C13H14ClN3O2/c1-9-8-13(19)17(16-9)11-4-2-10(3-5-11)15-12(18)6-7-14/h2-5,8,19H,6-7H2,1H3,(H,15,18)


name: 1,4-bis[(2,4-diethyl-6-methylphenyl)amino]anthraquinone
cas: 79817-56-4
dtxsid: DTXSID701000765
formula: C36H38N2O2
inchikey: NKAUFZJYJFUFGD-UHFFFAOYSA-N
norman_susdat_id: NS00062132
pubchem_cid: 16205333
smiles: O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(NC=4C(=CC(=CC4CC)CC)C)C13)NC=5C(=CC(=CC5CC)CC)C
inchi:
InChI=1/C36H38N2O2/c1-7-23-17-21(5)33(25(9-3)19-23)37-29-15-16-30(38-34-22(6)18-24(8-2)20-26(34)10-4)32-31(29)35(39)27-13-11-12-14-28(27)36(32)40/h11-20,37-38H,7-10H2,1-6H3


name: 1-[(4-hydroxyphenyl)amino]-4-[(3,3,5-trimethylcyclohexyl)amino]anthraquinone
cas: 79817-57-5
dtxsid: DTXSID401000766
formula: C29H30N2O3
inchikey: PSBKGZRXQNIMEW-UHFFFAOYSA-N
norman_susdat_id: NS00061094
pubchem_cid: 16205334
smiles: O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(NC4=CC=C(O)C=C4)C13)NC5CC(C)CC(C)(C)C5
inchi:
InChI=1/C29H30N2O3/c1-17-14-19(16-29(2,3)15-17)31-24-13-12-23(30-18-8-10-20(32)11-9-18)25-26(24)28(34)22-7-5-4-6-21(22)27(25)33/h4-13,17,19,30-32H,14-16H2,1-3H3


name: 2-[[(3-amino-4-hydroxyphenyl)sulphonyl]amino]benzoic acid hydrochloride
cas: 79817-59-7
formula: C13H12N2O5S.ClH
inchikey: IKERGQZEJRYRFZ-UHFFFAOYSA-N
norman_susdat_id: NS00090305
smiles: Cl.Nc1cc(ccc1O)S(=O)(=O)Nc2ccccc2C(=O)O
inchi:
InChI=1/C13H12N2O5S.ClH/c14-10-7-8(5-6-12(10)16)21(19,20)15-11-4-2-1-3-9(11)13(17)18;/h1-7,15-16H,14H2,(H,17,18);1H


name: Dipotassium 5-amino-4-hydroxybenzene-1,3-disulphonate
cas: 79817-61-1
formula: C6H7NO7S2.2K
inchikey: HVGAJEQHFLNKAE-UHFFFAOYSA-L
norman_susdat_id: NS00090568
smiles: [K+].[K+].Nc1cc(cc(c1O)S(=O)(=O)[O-])S(=O)(=O)[O-]
inchi:
InChI=1/C6H7NO7S2.2K/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14;;/h1-2,8H,7H2,(H,9,10,11)(H,12,13,14);;/q;2*+1/p-2


name: 3-[[2-[(3-chlorophenyl)amino]-1-naphthyl]azo]-4-hydroxybenzenesulphonamide
cas: 79817-63-3
formula: C22H17ClN4O3S
inchikey: KZNQHKXOIQSWSL-UHFFFAOYSA-N
norman_susdat_id: NS00062153
pubchem_cid: 3018880
smiles: O=S(=O)(N)C1=CC=C(O)C(N=NC2=C(C=CC=3C=CC=CC32)NC=4C=CC=C(Cl)C4)=C1
inchi:
InChI=1/C22H17ClN4O3S/c23-15-5-3-6-16(12-15)25-19-10-8-14-4-1-2-7-18(14)22(19)27-26-20-13-17(31(24,29)30)9-11-21(20)28/h1-13,25,28H,(H2,24,29,30)


name: 2-[[[4-hydroxy-3-[[2-(phenylamino)-1-naphthyl]azo]phenyl]sulphonyl]amino]benzoic acid
cas: 79817-64-4
formula: C29H22N4O5S
inchikey: RXFVYZCAIOHZGP-UHFFFAOYSA-N
norman_susdat_id: NS00060947
pubchem_cid: 3018881
smiles: O=C(O)C=1C=CC=CC1NS(=O)(=O)C2=CC=C(O)C(N=NC3=C(C=CC=4C=CC=CC43)NC=5C=CC=CC5)=C2
inchi:
InChI=1/C29H22N4O5S/c34-27-17-15-21(39(37,38)33-24-13-7-6-12-23(24)29(35)36)18-26(27)31-32-28-22-11-5-4-8-19(22)14-16-25(28)30-20-9-2-1-3-10-20/h1-18,30,33-34H,(H,35,36)


name: 3-[[2-anilino-1-naphthyl]azo]-4-hydroxybenzenesulphonamide
cas: 79817-65-5
formula: C22H18N4O3S
inchikey: VXKOKPOHVKXVHM-UHFFFAOYSA-N
norman_susdat_id: NS00062154
pubchem_cid: 3018882
smiles: O=S(=O)(N)C1=CC=C(O)C(N=NC2=C(C=CC=3C=CC=CC32)NC=4C=CC=CC4)=C1
inchi:
InChI=1/C22H18N4O3S/c23-30(28,29)17-11-13-21(27)20(14-17)25-26-22-18-9-5-4-6-15(18)10-12-19(22)24-16-7-2-1-3-8-16/h1-14,24,27H,(H2,23,28,29)


name: 1-amino-2-[2-(2-methoxyethoxy)ethoxy]-4-[(2,4,6-trimethylphenyl)amino]anthraquinone
cas: 79817-67-7
dtxsid: DTXSID501000771
formula: C28H30N2O5
inchikey: LAKNHEAPHMBKTO-UHFFFAOYSA-N
norman_susdat_id: NS00060462
pubchem_cid: 16205335
smiles: O=C1C=2C=CC=CC2C(=O)C=3C(N)=C(OCCOCCOC)C=C(NC=4C(=CC(=CC4C)C)C)C13
inchi:
InChI=1/C28H30N2O5/c1-16-13-17(2)26(18(3)14-16)30-21-15-22(35-12-11-34-10-9-33-4)25(29)24-23(21)27(31)19-7-5-6-8-20(19)28(24)32/h5-8,13-15,30H,9-12,29H2,1-4H3


name: Disodium 1-[[[4'-nitro[1,1'-biphenyl]-4-yl]carbonyl]amino]anthracene-9,10-diyl disulphate
cas: 79817-68-8
dtxsid: DTXSID70229928
formula: C27H19N2O11S2
inchikey: SNEBLNDWILCMBQ-UHFFFAOYSA-L
norman_susdat_id: NS00060948
pubchem_cid: NA
inchi:
InChI=1/C27H18N2O11S2.2Na/c30-27(18-10-8-16(9-11-18)17-12-14-19(15-13-17)29(31)32)28-23-7-3-6-22-24(23)26(40-42(36,37)38)21-5-2-1-4-20(21)25(22)39-41(33,34)35;;/h1-15H,(H,28,30)(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2

smiles:
[Na+].[Na+].O=C(NC1=CC=CC2=C(OS(=O)(=O)[O-])C=3C=CC=CC3C(OS(=O)(=O)[O-])=C12)C=4C=CC(=CC4)C5=CC=C(C=C5)[N+](=O)[O-]


name: Sodium hydrogen 3-nitro-5-sulphonatosalicylate
cas: 79817-69-9
formula: C7H5NO8S.Na
inchikey: OESIJUHTZJZZNK-UHFFFAOYSA-L
norman_susdat_id: NS00090989
smiles: [Na+].Oc1c(cc(cc1[N+](=O)[O-])S(=O)(=O)[O-])C(=O)[O-]
inchi:
InChI=1/C7H5NO8S.Na/c9-6-4(7(10)11)1-3(17(14,15)16)2-5(6)8(12)13;/h1-2,9H,(H,10,11)(H,14,15,16);/q;+1/p-2


name: 1',2'-dihydro-6'-hydroxy-3,4'-dimethyl-2'-oxo-1,3'-bipyridinium chloride
cas: 79817-70-2
dtxsid: DTXSID901000773
formula: C12H13N2O2
inchikey: YEHJSTDOBKZCBV-UHFFFAOYSA-N
norman_susdat_id: NS00060463
pubchem_cid: 53447351
smiles: [Cl-].[Cl-].O=C1C(=C(C=C(O)[NH2+]1)C)[N+]=2C=CC=C(C2)C
inchi:
InChI=1/C12H12N2O2.2ClH/c1-8-4-3-5-14(7-8)11-9(2)6-10(15)13-12(11)16;;/h3-7H,1-2H3,(H-,13,15,16);2*1H


name: 9,10-dihydro-1,5-dihydroxy-4,8-dinitro-9,10-dioxoanthracene-2,7-disulphonic acid
cas: 79817-72-4
dtxsid: DTXSID301000775
formula: C14H8N2O14S2
inchikey: YEIIKKSKTYPMQJ-UHFFFAOYSA-N
norman_susdat_id: NS00061096
pubchem_cid: 5743681
smiles: O=C1C2=C(O)C=C(C(=C2C(=O)C3=C(O)C(=CC(=C13)[N+](=O)[O-])S(=O)(=O)O)[N+](=O)[O-])S(=O)(=O)O
inchi:
InChI=1/C14H6N2O14S2/c17-4-2-5(31(25,26)27)11(16(23)24)9-8(4)13(19)7-3(15(21)22)1-6(32(28,29)30)12(18)10(7)14(9)20/h1-2,17-18H,(H,25,26,27)(H,28,29,30)


name: N-[2-hydroxy-3-[(2-hydroxy-4-nitrophenyl)azo]-5-methylphenyl]acetamide
cas: 79817-74-6
formula: C15H15N4O5
inchikey: LCXSDCUGFKKXKT-UHFFFAOYSA-N
norman_susdat_id: NS00060465
pubchem_cid: 135570883
smiles: O=C(NC1=CC(=CC(N=NC2=CC=C(C=C2O)[N+](=O)[O-])=C1O)C)C
inchi:
InChI=1/C15H14N4O5/c1-8-5-12(16-9(2)20)15(22)13(6-8)18-17-11-4-3-10(19(23)24)7-14(11)21/h3-7,21-22H,1-2H3,(H,16,20)


name: Sodium 6-amino-5-[[3-[(ethylphenylamino)sulphonyl]phenyl]azo]-4-hydroxynaphthalene-2-sulphonate
cas: 79817-75-7
dtxsid: DTXSID701000777
formula: C24H22N4O6S2
inchikey: XDCHHXDYGFRRJT-UHFFFAOYSA-M
norman_susdat_id: NS00060949
pubchem_cid: NA
smiles: [Na+].O=S(=O)([O-])C1=CC(O)=C2C(C=CC(N)=C2N=NC3=CC=CC(=C3)S(=O)(=O)N(C=4C=CC=CC4)CC)=C1
inchi:
InChI=1/C24H22N4O6S2.Na/c1-2-28(18-8-4-3-5-9-18)35(30,31)19-10-6-7-17(14-19)26-27-24-21(25)12-11-16-13-20(36(32,33)34)15-22(29)23(16)24;/h3-15,29H,2,25H2,1H3,(H,32,33,34);/q;+1/p-1


name: Sodium 1-amino-9,10-dihydro-4-[(4-methyl-3-nitrophenyl)amino]-9,10-dioxoanthracene-2-sulphonate
cas: 79817-77-9
dtxsid: DTXSID401000778
formula: C21H16N3O7S
inchikey: UGCYMWVWVJAOBG-UHFFFAOYSA-M
norman_susdat_id: NS00062155
pubchem_cid: NA
smiles: [Na+].O=C1C=2C=CC=CC2C(=O)C3=C(C=C(C(N)=C13)S(=O)(=O)[O-])NC4=CC=C(C(=C4)[N+](=O)[O-])C
inchi:
InChI=1/C21H15N3O7S.Na/c1-10-6-7-11(8-15(10)24(27)28)23-14-9-16(32(29,30)31)19(22)18-17(14)20(25)12-4-2-3-5-13(12)21(18)26;/h2-9,23H,22H2,1H3,(H,29,30,31);/q;+1/p-1


name: Sodium 1-amino-9,10-dihydro-4-[(4-methyl-2-nitrophenyl)amino]-9,10-dioxoanthracene-2-sulphonate
cas: 79817-78-0
dtxsid: DTXSID101000779
formula: C21H16N3O7S
inchikey: HISYRAAAHXMLNB-UHFFFAOYSA-M
norman_susdat_id: NS00060950
pubchem_cid: NA
smiles: [Na+].O=C1C=2C=CC=CC2C(=O)C3=C(C=C(C(N)=C13)S(=O)(=O)[O-])NC4=CC=C(C=C4[N+](=O)[O-])C
inchi:
InChI=1/C21H15N3O7S.Na/c1-10-6-7-13(15(8-10)24(27)28)23-14-9-16(32(29,30)31)19(22)18-17(14)20(25)11-4-2-3-5-12(11)21(18)26;/h2-9,23H,22H2,1H3,(H,29,30,31);/q;+1/p-1


name: Sodium 4-[[3-[(4-chloro-2-hydroxyphenyl)azo]-2,6-dihydroxyphenyl]azo]benzenesulphonate
cas: 79817-79-1
formula: C18H13ClN4O6S
inchikey: RSYCCYLBTHTJMH-UHFFFAOYSA-M
norman_susdat_id: NS00060466
pubchem_cid: 136705070
smiles: [Na+].O=S(=O)([O-])C1=CC=C(N=NC=2C(O)=CC=C(N=NC3=CC=C(Cl)C=C3O)C2O)C=C1
inchi:
InChI=1/C18H13ClN4O6S.Na/c19-10-1-6-13(16(25)9-10)21-22-14-7-8-15(24)17(18(14)26)23-20-11-2-4-12(5-3-11)30(27,28)29;/h1-9,24-26H,(H,27,28,29);/q;+1/p-1


name: 1-benzoyl-4-methyl-6-[(4-methylphenyl)amino]-3H-dibenz[f,ij]isoquinoline-2,7-dione
cas: 79828-42-5
dtxsid: DTXSID401000792
formula: C31H22N2O3
inchikey: CXIFGXZSENTFLF-UHFFFAOYSA-N
norman_susdat_id: NS00061097
pubchem_cid: NA
smiles: O=C1NC2=C(C=C(NC3=CC=C(C=C3)C)C=4C(=O)C=5C=CC=CC5C(=C1C(=O)C=6C=CC=CC6)C24)C
inchi:
InChI=1/C31H22N2O3/c1-17-12-14-20(15-13-17)32-23-16-18(2)28-26-24(21-10-6-7-11-22(21)30(35)25(23)26)27(31(36)33-28)29(34)19-8-4-3-5-9-19/h3-16,32H,1-2H3,(H,33,36)


cas: 79828-43-6
inchikey: AICVXAYCWMYBPS-BSMWTNBVSA-F
norman_susdat_id: NS00078453
name:
pentasodium bis[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)azo]naphthalene-2,7-disulphonato(4-)]chromate(5-)

smiles:
c1(S([O-])(=O)=O)c(c([O-])c2c(cc(cc2Nc2nc(nc(Cl)n2)N)S(=O)(=O)[O-])c1)N=Nc1c(ccc([N+]([O-])=O)c1)[O-].c1(S([O-])(=O)=O)c(c(c2c(c1)cc(S([O-])(=O)=O)cc2Nc1nc(nc(n1)Cl)N)[O-])N=Nc1c(ccc([N+]([O-])=O)c1)[O-].[Cr+3].[Na+].[Na+].[Na+].[Na+].[Na+]


cas: 79832-55-6
formula: C48H33N7O5
inchikey: DJYUBRZHKRDCSU-UHFFFAOYSA-N
norman_susdat_id: NS00062177
pubchem_cid: NA
name:
3-hydroxy-4-[[4-[6-[[2-hydroxy-3-[(phenylamino)carbonyl]naphthyl]azo]benzoxazol-2-yl]-2-methylphenyl]azo]-N-phenylnaphthalene-2-carboxamide

inchi:
InChI=1/C48H33N7O5/c1-28-24-31(20-22-39(28)53-55-43-36-19-11-9-13-30(36)26-38(45(43)57)47(59)50-33-16-6-3-7-17-33)48-51-40-23-21-34(27-41(40)60-48)52-54-42-35-18-10-8-12-29(35)25-37(44(42)56)46(58)49-32-14-4-2-5-15-32/h2-27,56-57H,1H3,(H,49,58)(H,50,59)

smiles:
O=C(NC=1C=CC=CC1)C2=CC=3C=CC=CC3C(N=NC=4C=CC=5N=C(OC5C4)C6=CC=C(N=NC7=C(O)C(=CC=8C=CC=CC87)C(=O)NC=9C=CC=CC9)C(=C6)C)=C2O


cas: 79832-56-7
formula: C47H31N7O5
inchikey: ZOWUFUYWSKWDTP-UHFFFAOYSA-N
norman_susdat_id: NS00060967
pubchem_cid: NA
name:
3-hydroxy-4-[[4-[6-[[2-hydroxy-3-[(phenylamino)carbonyl]naphthyl]azo]benzoxazol-2-yl]phenyl]azo]-N-phenylnaphthalene-2-carboxamide

inchi:
InChI=1/C47H31N7O5/c55-43-37(45(57)48-31-13-3-1-4-14-31)25-29-11-7-9-17-35(29)41(43)53-51-33-21-19-28(20-22-33)47-50-39-24-23-34(27-40(39)59-47)52-54-42-36-18-10-8-12-30(36)26-38(44(42)56)46(58)49-32-15-5-2-6-16-32/h1-27,55-56H,(H,48,57)(H,49,58)

smiles:
O=C(NC=1C=CC=CC1)C2=CC=3C=CC=CC3C(N=NC4=CC=C(C=C4)C5=NC=6C=CC(N=NC7=C(O)C(=CC=8C=CC=CC87)C(=O)NC=9C=CC=CC9)=CC6O5)=C2O


name: Bis(2-ethylhexyl) 2,2'-[methylenebis(thio)]bisacetate
cas: 79855-95-1
dtxsid: DTXSID301000799
formula: C21H40O4S2
inchikey: GISKORVDMBOCCX-UHFFFAOYSA-N
norman_susdat_id: NS00062178
pubchem_cid: 44152884
smiles: O=C(OCC(CC)CCCC)CSCSCC(=O)OCC(CC)CCCC
inchi:
InChI=1/C21H40O4S2/c1-5-9-11-18(7-3)13-24-20(22)15-26-17-27-16-21(23)25-14-19(8-4)12-10-6-2/h18-19H,5-17H2,1-4H3


name: 4-dodecyl-4-ethylmorpholinium ethyl sulphate
cas: 79863-58-4
dtxsid: DTXSID20888569
formula: C18H38NO
inchikey: LKOOBYVWGQQUQO-UHFFFAOYSA-M
norman_susdat_id: NS00060487
pubchem_cid: 174190
smiles: O=S(=O)([O-])OCC.O1CC[N+](CC)(CC1)CCCCCCCCCCCC
inchi:
InChI=1/C18H38NO.C2H6O4S/c1-3-5-6-7-8-9-10-11-12-13-14-19(4-2)15-17-20-18-16-19;1-2-6-7(3,4)5/h3-18H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1


name: [[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino](4-hydroxyphenyl)acetic acid
cas: 79868-75-0
formula: C15H17N3O6
inchikey: IPARGUVYMOMVNU-UHFFFAOYSA-N
norman_susdat_id: NS00062179
pubchem_cid: 3018895
smiles: O=C(O)C(NC(=O)N1C(=O)C(=O)N(CC)CC1)C2=CC=C(O)C=C2
inchi:
InChI=1/C15H17N3O6/c1-2-17-7-8-18(13(21)12(17)20)15(24)16-11(14(22)23)9-3-5-10(19)6-4-9/h3-6,11,19H,2,7-8H2,1H3,(H,16,24)(H,22,23)


name: Ammonium 8-(p-tolylamino)naphthalene-1-sulphonate
cas: 79873-33-9
formula: C17H15NO3S.H3N
inchikey: AQTVTPZGVJQVIM-UHFFFAOYSA-N
norman_susdat_id: NS00090524
smiles: [NH4+].Cc1ccc(Nc2cccc3cccc(c23)S(=O)(=O)[O-])cc1
inchi:
InChI=1/C17H15NO3S.H3N/c1-12-8-10-14(11-9-12)18-15-6-2-4-13-5-3-7-16(17(13)15)22(19,20)21;/h2-11,18H,1H3,(H,19,20,21);1H3


name: 2-hydroxy-3-[(1-methylethyl)amino]propyl (4-methylbenzenesulphonate)
cas: 79881-85-9
dtxsid: DTXSID201000815
formula: C13H21NO4S
inchikey: JKDBIWMKHJPVEV-UHFFFAOYSA-N
norman_susdat_id: NS00060968
pubchem_cid: 12798012
smiles: O=S(=O)(OCC(O)CNC(C)C)C1=CC=C(C=C1)C
inchi:
InChI=1/C13H21NO4S/c1-10(2)14-8-12(15)9-18-19(16,17)13-6-4-11(3)5-7-13/h4-7,10,12,14-15H,8-9H2,1-3H3


name: N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-(ethylsulphonyl)-2-methoxy-4-nitrobenzamide
cas: 79893-23-5
dtxsid: DTXSID801000825
formula: C17H26N3O6S
inchikey: AHGRUFWMUYBFSG-UHFFFAOYSA-N
norman_susdat_id: NS00062181
pubchem_cid: 3018898
smiles: O=C(NCC1N(CC)CCC1)C=2C=C(C(=CC2OC)[N+](=O)[O-])S(=O)(=O)CC
inchi:
InChI=1/C17H25N3O6S/c1-4-19-8-6-7-12(19)11-18-17(21)13-9-16(27(24,25)5-2)14(20(22)23)10-15(13)26-3/h9-10,12H,4-8,11H2,1-3H3,(H,18,21)


name: (-)-2-[2-(3,5-dichloro-2-methoxyphenoxy)ethyl]-1-ethylpyrrolidine
cas: 79893-46-2
dtxsid: DTXSID201000827
formula: C15H21Cl2NO2
inchikey: DBARMDUSHJFUOJ-UHFFFAOYSA-N
norman_susdat_id: NS00060490
pubchem_cid: 13647237
smiles: ClC=1C=C(Cl)C(OC)=C(OCCC2N(CC)CCC2)C1
inchi:
InChI=1/C15H21Cl2NO2/c1-3-18-7-4-5-12(18)6-8-20-14-10-11(16)9-13(17)15(14)19-2/h9-10,12H,3-8H2,1-2H3


name: (+)-2-[2-(3,5-dichloro-2-methoxyphenoxy)ethyl]-1-ethylpyrrolidinium hydrochloride
cas: 79893-50-8
formula: C15H21Cl2NO2.ClH
inchikey: MWFCGPKABKLWSH-UHFFFAOYSA-O
norman_susdat_id: NS00091002
smiles: Cl.CC[NH+]1CCCC1CCOc2cc(Cl)cc(Cl)c2OC
inchi:
InChI=1/C15H21Cl2NO2.ClH/c1-3-18-7-4-5-12(18)6-8-20-14-10-11(16)9-13(17)15(14)19-2;/h9-10,12H,3-8H2,1-2H3;1H/p+1


name: (-)-2-[2-(3,5-dichloro-2-methoxyphenoxy)ethyl]-1-ethylpyrrolidinium chloride
cas: 79893-51-9
formula: C15H21Cl2NO2.ClH
inchikey: MWFCGPKABKLWSH-UHFFFAOYSA-N
norman_susdat_id: NS00090525
smiles: [Cl-].CC[NH+]1CCCC1CCOc2cc(Cl)cc(Cl)c2OC
inchi:
InChI=1/C15H21Cl2NO2.ClH/c1-3-18-7-4-5-12(18)6-8-20-14-10-11(16)9-13(17)15(14)19-2;/h9-10,12H,3-8H2,1-2H3;1H


name: 1-Oxaspiro[4,5]deca-3,6-diene,6-ethyl-2,10,10-trimethyl-
cas: 79893-63-3
chemspiderid: 11227545
dtxsid: DTXSID5052545
formula: C14H22O1
inchikey: NHJSLVJXXDHDRV-UHFFFAOYNA-N
norman_susdat_id: NS00021360
pubchem_cid: NA
smiles: CCC1=CCCC(C)(C)C21OC(C)C=C2
inchi:
InChI=1S/C14H22O/c1-5-12-7-6-9-13(3,4)14(12)10-8-11(2)15-14/h7-8,10-11H,5-6,9H2,1-4H3/t11-,14+/m0/s1


name: Simvastatin
cas: 79902-63-9
chebiid: CHEBI:9150
chemspiderid: 49179
dtxsid: DTXSID0023581
formula: C25H38O5
inchikey: RYMZZMVNJRMUDD-HGQWONQESA-N
norman_susdat_id: NS00008782
pubchem_cid: 54454
smiles: 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]12
inchi:
InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1


name: 3,7-bis(diethylamino)phenoxazin-5-ium acetate
cas: 79916-07-7
formula: C20H26N3O.C2H3O2
inchikey: PAQRKFBPHDBILN-UHFFFAOYSA-M
norman_susdat_id: NS00090584
smiles: CCN(CC)c1ccc2nc3ccc(cc3[o+]c2c1)N(CC)CC.CC(=O)[O-]
inchi:
InChI=1/C20H26N3O.C2H4O2/c1-5-22(6-2)15-9-11-17-19(13-15)24-20-14-16(23(7-3)8-4)10-12-18(20)21-17;1-2(3)4/h9-14H,5-8H2,1-4H3;1H3,(H,3,4)/q+1;/p-1


name: N,N-dimethyl-4-(4-phenoxyquinazolin-2-yl)aniline
cas: 79916-51-1
dtxsid: DTXSID801000837
formula: C22H19N3O
inchikey: FUZVMZFXKNHVJY-UHFFFAOYSA-N
norman_susdat_id: NS00061114
pubchem_cid: 3018899
smiles: N=1C(=NC=2C=CC=CC2C1OC=3C=CC=CC3)C=4C=CC(=CC4)N(C)C
inchi:
InChI=1/C22H19N3O/c1-25(2)17-14-12-16(13-15-17)21-23-20-11-7-6-10-19(20)22(24-21)26-18-8-4-3-5-9-18/h3-15H,1-2H3


name: 2-(3,4-dihydro-6-hydroxy-2,5,7,8-tetramethyl-2H-1-benzopyran-2-yl)ethyl stearate
cas: 79922-11-5
dtxsid: DTXSID201000839
formula: C33H56O4
inchikey: HVIHEUQNVXCQBT-UHFFFAOYSA-N
norman_susdat_id: NS00060491
pubchem_cid: 16205338
smiles: O=C(OCCC1(OC=2C(=C(C(O)=C(C2CC1)C)C)C)C)CCCCCCCCCCCCCCCCC
inchi:
InChI=1/C33H56O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(34)36-25-24-33(5)23-22-29-28(4)31(35)26(2)27(3)32(29)37-33/h35H,6-25H2,1-5H3


name: 1-(Perfluorooctyl)nonanol sulfate sodium
cas: 799267-73-5
dtxsid: DTXSID50897008
formula: C17H18F17NaO4S
inchikey: DSTBBDUNFCTUIQ-UHFFFAOYSA-M
norman_susdat_id: NS00110828
smiles: [Na+].CCCCCCCCC(OS([O-])(=O)=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1/C17H19F17O4S.Na/c1-2-3-4-5-6-7-8-9(38-39(35,36)37)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34;/h9H,2-8H2,1H3,(H,35,36,37);/q;+1/p-1


name: Calcium hydrogen 3-hydroxy-4-[(4-methyl-2-sulphonatophenyl)azo]naphthalene-2,7-disulphonate
cas: 79953-84-7
dtxsid: DTXSID701000858
formula: C17H14N2O10S3
inchikey: ONIUPSGNWSSVST-UHFFFAOYSA-L
norman_susdat_id: NS00061115
pubchem_cid: 136171024
smiles: [H+].[Ca+2].O=S(=O)([O-])C1=CC=C2C(=C1)C=C(C(O)=C2N=NC3=CC=C(C=C3S(=O)(=O)[O-])C)S(=O)(=O)[O-]
inchi:
InChI=1/C17H14N2O10S3.Ca.H2/c1-9-2-5-13(14(6-9)31(24,25)26)18-19-16-12-4-3-11(30(21,22)23)7-10(12)8-15(17(16)20)32(27,28)29;;/h2-8,20H,1H3,(H,21,22,23)(H,24,25,26)(H,27,28,29);;1H/q;+2;+1/p-3


cas: 79953-85-8
chemspiderid: 17287926
dtxsid: DTXSID50888572
formula: C55H37Cl5F6N8O8
inchikey: VOCMTGRPDQPZFA-UHFFFAOYSA-N
norman_susdat_id: NS00006729
pubchem_cid: 16131214
name:
Benzamide, 3,3'-[(2-chloro-5-methyl-1,4-phenylene)bis[imino(1-acetyl-2-oxo-2,1-ethanediyl)-2,1-diazenediyl]]bis[4-chloro-N-[2-(4-chlorophenoxy)-5-(trifluoromethyl)phenyl]-

inchi:
InChI=1S/C55H37Cl5F6N8O8/c1-26-20-41(68-53(80)49(28(3)76)74-72-43-22-30(5-17-38(43)59)51(78)70-45-24-32(55(64,65)66)7-19-47(45)82-36-14-10-34(57)11-15-36)39(60)25-40(26)67-52(79)48(27(2)75)73-71-42-21-29(4-16-37(42)58)50(77)69-44-23-31(54(61,62)63)6-18-46(44)81-35-12-8-33(56)9-13-35/h4-25,48-49H,1-3H3,(H,67,79)(H,68,80)(H,69,77)(H,70,78)

smiles:
CC(=O)C(N=Nc1cc(ccc1Cl)C(=O)Nc1cc(ccc1Oc1ccc(Cl)cc1)C(F)(F)F)C(=O)Nc1cc(Cl)c(NC(=O)C(N=Nc2cc(ccc2Cl)C(=O)Nc2cc(ccc2Oc2ccc(Cl)cc2)C(F)(F)F)C(C)=O)cc1C


name: Piperazine, 1-(3-benzofuranyl)-4-(phenylmethyl)-
cas: 79959-61-8
chemspiderid: 171883
dtxsid: DTXSID00229976
formula: C19H20N2O1
inchikey: CPWNRHWDXVSLPJ-UHFFFAOYSA-N
norman_susdat_id: NS00038059
pubchem_cid: 198587
smiles: C(N1CCN(CC1)c1coc2ccccc12)c1ccccc1
inchi:
InChI=1S/C19H20N2O/c1-2-6-16(7-3-1)14-20-10-12-21(13-11-20)18-15-22-19-9-5-4-8-17(18)19/h1-9,15H,10-14H2


name: Hexaconazole
cas: 79983-71-4
chebiid: CHEBI:83711
chemspiderid: 59833
dtxsid: DTXSID4034653
formula: C14H17Cl2N3O
inchikey: STMIIPIFODONDC-UHFFFAOYSA-N
norman_susdat_id: NS00098678
pubchem_cid: 66461
smiles: CCCCC(Cn1cncn1)(c2ccc(cc2Cl)Cl)O
inchi:
InChI=1S/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3


name: Acediasulfone
cas: 80-03-5
chebiid: CHEBI:135300
chemspiderid: 59823
dtxsid: DTXSID00229991
formula: C14H14N2O4S1
inchikey: FKKUMFTYSTZUJG-UHFFFAOYSA-N
norman_susdat_id: NS00003771
pubchem_cid: 66451
smiles: Nc1ccc(cc1)S(=O)(=O)c1ccc(NCC(O)=O)cc1
inchi:
InChI=1S/C14H14N2O4S/c15-10-1-5-12(6-2-10)21(19,20)13-7-3-11(4-8-13)16-9-14(17)18/h1-8,16H,9,15H2,(H,17,18)


name: Homatropine methylbromide
cas: 80-49-9
chemspiderid: 3496
dtxsid: DTXSID4023127
formula: C17H24N1O3
inchikey: WKWOJBUWWZTUQV-UHFFFAOYSA-N
norman_susdat_id: NS00007557
pubchem_cid: 3622
smiles: C[N+]1(C)C2CCC1CC(C2)OC(=O)C(O)c1ccccc1
inchi:
InChI=1S/C17H24NO3/c1-18(2)13-8-9-14(18)11-15(10-13)21-17(20)16(19)12-6-4-3-5-7-12/h3-7,13-16,19H,8-11H2,1-2H3/q+1


name: Anisotropine methylbromide
cas: 80-50-2
chemspiderid: 10482228
formula: C17H32N1O2
inchikey: XGGHHHBGPSNXFE-UHFFFAOYSA-N
norman_susdat_id: NS00015372
pubchem_cid: 4157
smiles: CCCC(CCC)C(=O)OC1CC2CCC(C1)[N+]2(C)C
inchi:
InChI=1S/C17H32NO2/c1-5-7-13(8-6-2)17(19)20-16-11-14-9-10-15(12-16)18(14,3)4/h13-16H,5-12H2,1-4H3/q+1


name: 4,4'-Oxybis(benzenesulfohydrazide)
cas: 80-51-3
chemspiderid: 6397
dtxsid: DTXSID7026499
formula: C12H14N4O5S2
inchikey: NBOCQTNZUPTTEI-UHFFFAOYSA-N
norman_susdat_id: NS00004831
pubchem_cid: 6649
smiles: NNS(=O)(=O)c1ccc(Oc2ccc(cc2)S(=O)(=O)NN)cc1
inchi:
InChI=1S/C12H14N4O5S2/c13-15-22(17,18)11-5-1-9(2-6-11)21-10-3-7-12(8-4-10)23(19,20)16-14/h1-8,15-16H,13-14H2


name: 11-a-Hydroxyprogesteron
cas: 80-75-1
chemspiderid: 191234
formula: C21H30O3
inchikey: BFZHCUBIASXHPK-UHFFFAOYSA-N
norman_susdat_id: NS00005408
pubchem_cid: 220502
smiles: CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC12C
inchi:
InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3


name: Solanidine
cas: 80-78-4
chebiid: CHEBI:28374
chemspiderid: 59150
formula: C27H43N1O1
inchikey: JVKYZPBMZPJNAJ-OQFNDJACSA-N
norman_susdat_id: NS00015439
pubchem_cid: 65727
smiles: CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C
inchi:
InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1


name: Pregnandiol
cas: 80-92-2
chemspiderid: 190585
dtxsid: DTXSID6046218
formula: C21H36O2
inchikey: YWYQTGBBEZQBGO-YMQZRTQWSA-N
norman_susdat_id: NS00038096
pubchem_cid: 12358742
smiles: C[C@H](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
inchi:
InChI=1S/C21H36O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22-23H,4-12H2,1-3H3/t13-,14+,15+,16-,17+,18-,19-,20-,21+/m0/s1


name: 21-hydroxy-5ß-pregnane-3,20-dione 21-(hydrogen succinate)
cas: 80-96-6
formula: C25H36O6
inchikey: KLRNMIUKAXHHFS-UHFFFAOYSA-N
norman_susdat_id: NS00041076
pubchem_cid: 3821262
smiles: O=C(O)CCC(=O)OCC(=O)C1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C
inchi:
InChI=1/C25H36O6/c1-24-11-9-16(26)13-15(24)3-4-17-18-5-6-20(25(18,2)12-10-19(17)24)21(27)14-31-23(30)8-7-22(28)29/h15,17-20H,3-14H2,1-2H3,(H,28,29)


name: Cholestan-3-ol, (3.beta.,5.alpha.)-
cas: 80-97-7
chebiid: CHEBI:143724
chemspiderid: 3127
dtxsid: DTXSID40883258
formula: C27H48O1
inchikey: QYIXCDOBOSTCEI-UHFFFAOYSA-N
norman_susdat_id: NS00007777
pubchem_cid: 3240
smiles: CC(C)CCCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C
inchi:
InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3


name: 2'-Deoxycytidine 5'-diphosphate (dCDP)
cas: 800-73-7
chebiid: CHEBI:28846
chemspiderid: 603
formula: C9H15N3O10P2
inchikey: FTDHDKPUHBLBTL-SHYZEUOFSA-N
norman_susdat_id: NS00014661
pubchem_cid: 150855
smiles: O=P(O)(O)OP(=O)(O)OCC2OC(N/1C(=O)/N=C(/N)C=C1)CC2O
inchi:
InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1


name: Benzalkonium chloride
cas: 8001-54-5
chemspiderid: 2282565
dtxsid: DTXSID9034317
formula: C22H40N1
inchikey: VVZBFOKBSDGVGZ-UHFFFAOYSA-N
norman_susdat_id: NS00014246
pubchem_cid: 2330
smiles: CCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-]
inchi:
InChI=1S/C22H40N.ClH/c1-4-5-6-7-8-9-10-11-12-13-17-20-23(2,3)21-22-18-15-14-16-19-22;/h14-16,18-19H,4-13,17,20-21H2,1-3H3;1H/q+1;/p-1


cas: 80010-51-1
formula: C29H28Cl2N4O7S.Na
inchikey: HVDUMYBPGXAPLG-UHFFFAOYSA-M
norman_susdat_id: NS00090400
smiles: [Na+].Cc1c(CNC(=O)CCl)c(C)c(Nc2cc(c(N)c3C(=O)c4ccccc4C(=O)c23)S(=O)(=O)[O-])c(C)c1CNC(=O)CCl
name:
Sodium 1-amino-4-[[3,5-bis[[(chloroacetyl)amino]methyl]-2,4,6-trimethylphenyl]amino]-9,10-dihydro-9,10-dioxoanthracene-2-sulphonate

inchi:
InChI=1/C29H28Cl2N4O7S.Na/c1-13-18(11-33-22(36)9-30)14(2)27(15(3)19(13)12-34-23(37)10-31)35-20-8-21(43(40,41)42)26(32)25-24(20)28(38)16-6-4-5-7-17(16)29(25)39;/h4-8,35H,9-12,32H2,1-3H3,(H,33,36)(H,34,37)(H,40,41,42);/q;+1/p-1


name: Epinastine
cas: 80012-43-7
chebiid: CHEBI:51032
chemspiderid: 3128
dtxsid: DTXSID2048371
formula: C16H15N3
inchikey: WHWZLSFABNNENI-UHFFFAOYSA-N
norman_susdat_id: NS00005464
pubchem_cid: 3241
smiles: NC1=NCC2N1c1ccccc1Cc1ccccc21
inchi:
InChI=1S/C16H15N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15H,9-10H2,(H2,17,18)


name: 5-[6,8-bis(phenylthio)benz[cd]indol-2(1H)-ylidene]-1,3-dimethyl-1H,3H,5H-pyrimidine-2,4,6-trione
cas: 80019-21-2
dtxsid: DTXSID201000910
formula: C29H21N3O3S2
inchikey: BUIYJYMIHORACN-UHFFFAOYSA-N
norman_susdat_id: NS00060661
pubchem_cid: NA
smiles: O=C1C(C(=O)N(C(=O)N1C)C)=C2NC3=C(SC=4C=CC=CC4)C=C(SC=5C=CC=CC5)C6=CC=CC2=C63
inchi:
InChI=1/C29H21N3O3S2/c1-31-27(33)24(28(34)32(2)29(31)35)25-20-15-9-14-19-21(36-17-10-5-3-6-11-17)16-22(26(30-25)23(19)20)37-18-12-7-4-8-13-18/h3-16,30H,1-2H3


name: 3-[(4-methoxy-2-nitrophenyl)azo]-2-methylpyrazolo[5,1-b]quinazolin-9(1H)-one
cas: 80019-25-6
formula: C18H15N6O4
inchikey: DBNSLNBUASUXNH-UHFFFAOYSA-N
norman_susdat_id: NS00060763
pubchem_cid: 136138860
smiles: O=C1C=2C=CC=CC2N=C3C(N=NC4=CC=C(OC)C=C4[N+](=O)[O-])=C(NN13)C
inchi:
InChI=1/C18H14N6O4/c1-10-16(21-20-14-8-7-11(28-2)9-15(14)24(26)27)17-19-13-6-4-3-5-12(13)18(25)23(17)22-10/h3-9,22H,1-2H3


cas: 80019-42-7
formula: C30H27ClN8O17S5
inchikey: VABDKENPZVVJQD-UHFFFAOYSA-J
norman_susdat_id: NS00060662
pubchem_cid: 174196
name:
Tetrasodium 3-[[5-[[4-chloro-6-[[3-[[2-(sulphonatooxy)ethyl]sulphonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]-2-sulphonatophenyl]azo]-4-hydroxy-5-[(1-oxopropyl)amino]naphthalene-2,7-disulphonate

inchi:
InChI=1/C30H27ClN8O17S5.4Na/c1-2-24(40)34-21-14-19(58(44,45)46)10-15-11-23(60(50,51)52)26(27(41)25(15)21)39-38-20-13-17(6-7-22(20)59(47,48)49)33-30-36-28(31)35-29(37-30)32-16-4-3-5-18(12-16)57(42,43)9-8-56-61(53,54)55;;;;/h3-7,10-14,41H,2,8-9H2,1H3,(H,34,40)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H2,32,33,35,36,37);;;;/q;4*+1/p-4

smiles:
[Na+].[Na+].[Na+].[Na+].O=C(NC1=CC(=CC2=CC(=C(N=NC3=CC(=CC=C3S(=O)(=O)[O-])NC=4N=C(Cl)N=C(N4)NC5=CC=CC(=C5)S(=O)(=O)CCOS(=O)(=O)[O-])C(O)=C21)S(=O)(=O)[O-])S(=O)(=O)[O-])CC


name: lecithin
cas: 8002-43-5
chebiid: CHEBI:241349
chemspiderid: 24408
formula: C36H73N1O8P1
inchikey: CITHEXJVPOWHKC-UHFFFAOYSA-N
norman_susdat_id: NS00006318
pubchem_cid: 26197
smiles: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC
inchi:
InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3


name: Pyrethrins and Pyrethroids
cas: 8003-34-7
dtxsid: DTXSID8034873
formula: C21H28O3
inchikey: FSDCEPIKMINPET-UHFFFAOYSA-N
norman_susdat_id: NS00046831
pubchem_cid: 73555266
smiles: O=C(OC1C=C(C(=O)C1C)CC=CC=C)C2C(C=C(C)C)C2(C)C
inchi:
InChI=1/C21H28O3/c1-7-8-9-10-15-12-17(14(4)19(15)22)24-20(23)18-16(11-13(2)3)21(18,5)6/h7-9,11-12,14,16-18H,1,10H2,2-6H3


cas: 8003-69-8
dtxsid: DTXSID7025188
formula: C36H26N8O11S3
inchikey: ZHFRUBUQJRJWPO-UHFFFAOYSA-K
norman_susdat_id: NS00046858
pubchem_cid: 24669
name:
Trisodium 6-[(7-amino-1-hydroxy-3-sulphonato-2-naphthyl)azo]-3-[[4-[[4-amino-6(or 7)-sulphonatonaphthyl]azo]phenyl]azo]-4-hydroxynaphthalene-2-sulphonate

inchi:
InChI=1/C36H26N8O11S3.3Na/c37-20-3-1-18-13-31(57(50,51)52)33(35(45)26(18)15-20)44-41-23-4-2-19-14-32(58(53,54)55)34(36(46)27(19)16-23)43-40-22-7-5-21(6-8-22)39-42-30-12-11-29(38)25-10-9-24(17-28(25)30)56(47,48)49;;;/h1-17,45-46H,37-38H2,(H,47,48,49)(H,50,51,52)(H,53,54,55);;;/q;3*+1/p-3

smiles:
[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=2C(N)=CC=C(N=NC3=CC=C(N=NC=4C(O)=C5C=C(N=NC=6C(O)=C7C=C(N)C=CC7=CC6S(=O)(=O)[O-])C=CC5=CC4S(=O)(=O)[O-])C=C3)C2C1


name: Disodium 5,5'-[thiobis(phenyleneazo)]disalicylate
cas: 8003-87-0
dtxsid: DTXSID4073386
formula: C26H18N4O6S
inchikey: KUWOLARKJDZTOD-UHFFFAOYSA-L
norman_susdat_id: NS00046859
pubchem_cid: 174989
smiles: [Na+].[Na+].O=C([O-])C1=CC(N=NC=2C=CC=CC2SC=3C=CC=CC3N=NC4=CC=C(O)C(=C4)C(=O)[O-])=CC=C1O
inchi:
InChI=1/C26H18N4O6S.2Na/c31-21-11-9-15(13-17(21)25(33)34)27-29-19-5-1-3-7-23(19)37-24-8-4-2-6-20(24)30-28-16-10-12-22(32)18(14-16)26(35)36;;/h1-14,31-32H,(H,33,34)(H,35,36);;/q;2*+1/p-2


name: C.I. Acid Orange 51
cas: 8003-88-1
chemspiderid: 74245
dtxsid: DTXSID0064888
formula: C36H28N6O11S3
inchikey: HBINTOQGSKHKJI-UHFFFAOYSA-L
norman_susdat_id: NS00020235
pubchem_cid: NA
inchi:
InChI=1S/C36H28N6O11S3/c1-22-3-11-28(12-4-22)56(51,52)53-35-18-9-26(19-23(35)2)39-41-33-17-16-32(30-14-13-29(21-31(30)33)54(45,46)47)40-38-25-7-5-24(6-8-25)37-34-15-10-27(42(43)44)20-36(34)55(48,49)50/h3-21,37H,1-2H3,(H,45,46,47)(H,48,49,50)/b40-38+,41-39?

smiles:
[Na+].[Na+].Cc1ccc(cc1)S(=O)(=O)Oc1c(C)cc(cc1)N=Nc1c2cc(ccc2c(cc1)N=Nc1ccc(Nc2ccc(cc2S(=O)(=O)[O-])[N+](=O)[O-])cc1)S(=O)(=O)[O-]


cas: 8004-90-8
formula: C37H29N3O3S.Na
inchikey: DBXNFSSVEVRBNY-UHFFFAOYSA-M
norman_susdat_id: NS00081849
smiles: [Na+].[O-]S(=O)(=O)c6ccccc6Nc1ccc(cc1)C(c3ccc(Nc2ccccc2)cc3)=C\4/C=C\C(/C=C/4)=N\c5ccccc5
name:
Sodium [[4-[[4-(anilino)phenyl][4-(phenylimino)-2,5-cyclohexadien-1-ylidene]methyl]phenyl]amino]benzenesulphonate

inchi:
InChI=1/C37H29N3O3S.Na/c41-44(42,43)36-14-8-7-13-35(36)40-34-25-19-29(20-26-34)37(27-15-21-32(22-16-27)38-30-9-3-1-4-10-30)28-17-23-33(24-18-28)39-31-11-5-2-6-12-31;/h1-26,38,40H,(H,41,42,43);/q;+1/p-1


name: C.I. Solvent blue 3 (Aniline blue, alcohol soluble)
cas: 8004-91-9
chebiid: CHEBI:87477
chemspiderid: 65309
formula: C37H29N3O9S3
inchikey: RFKJHQXSLBUONF-UHFFFAOYSA-N
norman_susdat_id: NS00021363
pubchem_cid: 455837
inchi:
InChI=1S/C37H29N3O9S3/c41-50(42,43)34-19-13-31(14-20-34)38-28-7-1-25(2-8-28)37(26-3-9-29(10-4-26)39-32-15-21-35(22-16-32)51(44,45)46)27-5-11-30(12-6-27)40-33-17-23-36(24-18-33)52(47,48)49/h1-24,38-39H,(H,41,42,43)(H,44,45,46)(H,47,48,49)

smiles:
c1cc(ccc1C(=C2C=CC(=Nc3ccc(cc3)S(=O)(=O)O)C=C2)c4ccc(cc4)Nc5ccc(cc5)S(=O)(=O)O)Nc6ccc(cc6)S(=O)(=O)O


name: C.I. Acid Yellow 3 disodium salt
cas: 8004-92-0
chemspiderid: 23070
formula: C18H11N1O8S2
inchikey: FZUOVNMHEAPVBW-UHFFFAOYSA-L
norman_susdat_id: NS00019538
pubchem_cid: 24671
smiles: O=C(C4=C3C=CC=C4)C(C2=NC1=C(S(O)(=O)=O)C=C(S(O)(=O)=O)C=C1C=C2)C3=O
inchi:
InChI=1S/C18H11NO8S2/c20-17-11-3-1-2-4-12(11)18(21)15(17)13-6-5-9-7-10(28(22,23)24)8-14(16(9)19-13)29(25,26)27/h1-8,15H,(H,22,23,24)(H,25,26,27)


name: Nigrosine
cas: 8005-03-6
chebiid: CHEBI:86230
chemspiderid: 10660833
formula: C22H16N6O9S2
inchikey: AOMZHDJXSYHPKS-DROYEMJCSA-L
norman_susdat_id: NS00019848
pubchem_cid: NA
smiles: [Na+].[Na+].O=N(=O)c1ccc(cc1)/N=N/c2c(N)c4c(cc2S([O-])(=O)=O)cc(c(/N=N/c3ccccc3)c4O)S([O-])(=O)=O
inchi:
InChI=1S/C22H16N6O9S2/c23-19-18-12(11-17(39(35,36)37)21(22(18)29)27-24-13-4-2-1-3-5-13)10-16(38(32,33)34)20(19)26-25-14-6-8-15(9-7-14)28(30)31/h1-11,29H,23H2,(H,32,33,34)(H,35,36,37)/b26-25+,27-24+


name: C.I. Vat Brown 22
cas: 8005-30-9
chemspiderid: 21172769
formula: C26H10Cl2N4O2
inchikey: NHVRYPRPUHOVMR-UHFFFAOYSA-N
norman_susdat_id: NS00021364
pubchem_cid: 92030577
smiles: c1cc2c(cc1Cl)n3c(n2)c4ccc5c6c4c(c3=O)ccc6c(=O)n7c5nc8c7cc(cc8)Cl
inchi:
InChI=1S/C26H10Cl2N4O2/c27-11-1-7-17-19(9-11)31-23(29-17)13-3-4-14-22-16(6-5-15(21(13)22)25(31)33)26(34)32-20-10-12(28)2-8-18(20)30-24(14)32/h1-10H


name: 2-(3,4-dimethoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine
cas: 80050-87-9
dtxsid: DTXSID801000944
formula: C13H9Cl6N3O2
inchikey: RLYHOBWTMJVPGB-UHFFFAOYSA-N
norman_susdat_id: NS00061783
pubchem_cid: 11669615
smiles: ClC(Cl)(Cl)C1=NC(=NC(=N1)C(Cl)(Cl)Cl)C=2C=CC(OC)=C(OC)C2
inchi:
InChI=1/C13H9Cl6N3O2/c1-23-7-4-3-6(5-8(7)24-2)9-20-10(12(14,15)16)22-11(21-9)13(17,18)19/h3-5H,1-2H3


name: Ergotoxine
cas: 8006-25-5
dtxsid: DTXSID90230056
formula: C28H33N5O5
inchikey: XLMJRFCCCWFQRE-SJRQCXNHSA-N
norman_susdat_id: NS00075541
smiles: CC(C)[C@@]1(NC(=O)[C@H]2CN(C)[C@@H]3CC4=CNC5=CC=CC(=C45)C3=C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)CN2C1=O
inchi:
InChI=1S/C28H33N5O5/c1-15(2)27(26(36)33-14-23(34)32-9-5-8-22(32)28(33,37)38-27)30-25(35)17-10-19-18-6-4-7-20-24(18)16(12-29-20)11-21(19)31(3)13-17/h4,6-7,10,12,15,17,21-22,29,37H,5,8-9,11,13-14H2,1-3H3,(H,30,35)/t17-,21-,22+,27-,28+/m1/s1


cas: 8006-82-4
dtxsid: DTXSID60897312
norman_susdat_id: NS00075713
name:
Essential Oil of Piper nigrum L. (Family: Piperaceae). Obtained by the steam distillation of dried unripe berries.


name: Diafenthiuron
cas: 80060-09-9
chebiid: CHEBI:39299
chemspiderid: 2298854
dtxsid: DTXSID1041845
formula: C23H32N2O1S1
inchikey: WOWBFOBYOAGEEA-UHFFFAOYSA-N
norman_susdat_id: NS00002975
pubchem_cid: 3034380
smiles: CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1N=C(S)NC(C)(C)C
inchi:
InChI=1S/C23H32N2OS/c1-15(2)19-13-18(26-17-11-9-8-10-12-17)14-20(16(3)4)21(19)24-22(27)25-23(5,6)7/h8-16H,1-7H3,(H2,24,25,27)


name: Cashew, nutshell liq.
cas: 8007-24-7
chemspiderid: 4474945
formula: C21H34O1
inchikey: YLKVIMNNMLKUGJ-UHFFFAOYSA-N
norman_susdat_id: NS00008465
pubchem_cid: 242468
smiles: CCCCCCC=CCCCCCCCc1cccc(O)c1
inchi:
InChI=1S/C21H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h7-8,15,17-19,22H,2-6,9-14,16H2,1H3


name: Sorbitan, (Z)-9-octadecenoate (2:3)
cas: 8007-43-0
dtxsid: DTXSID6027682
formula: C42H76O7
inchikey: TTZKGYULRVDFJJ-GIVMLJSASA-N
norman_susdat_id: NS00046162
pubchem_cid: 22833309
smiles: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)C1OCC(O)C1O)CCCCCCCC=CCCCCCCCC
inchi:
InChI=1/C42H76O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(44)47-36-38(42-41(46)37(43)35-48-42)49-40(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37-38,41-43,46H,3-16,21-36H2,1-2H3


name: N-Acetyl-(1-amino-2-naphthol-6-sulfonic acid)
cas: 80073-10-5
chemspiderid: 117650
dtxsid: DTXSID00230062
formula: C12H11N1O5S1
inchikey: DDCAHQIINGNWDW-UHFFFAOYSA-N
norman_susdat_id: NS00038061
pubchem_cid: 133359
smiles: CC(=O)Nc1c(O)ccc2cc(ccc12)S(=O)(=O)O
inchi:
InChI=1S/C12H11NO5S/c1-7(14)13-12-10-4-3-9(19(16,17)18)6-8(10)2-5-11(12)15/h2-6,15H,1H3,(H,13,14)(H,16,17,18)


name: N-butyl-N-[2-(diethylamino)ethyl]-1-naphthamide citrate
cas: 80095-31-4
formula: C21H30N2O.xC6H8O7
inchikey: ROPZWLPGYFZSSN-UHFFFAOYSA-N
norman_susdat_id: NS00090856
smiles: CCCCN(CCN(CC)CC)C(=O)c1cccc2ccccc12.OC(=O)CC(O)(CC(=O)O)C(=O)O
inchi:
InChI=1/C21H30N2O.C6H8O7/c1-4-7-15-23(17-16-22(5-2)6-3)21(24)20-14-10-12-18-11-8-9-13-19(18)20;7-3(8)1-6(13,5(11)12)2-4(9)10/h8-14H,4-7,15-17H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)


name: Porfiromycin
cas: 801-52-5
formula: C16H20N4O5
inchikey: HRHKSTOGXBBQCB-VFWICMBZSA-N
norman_susdat_id: NS00073289
pubchem_cid: 13116
smiles: 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
inchi:
InChI=1S/C16H20N4O5/c1-6-10(17)13(22)9-7(5-25-15(18)23)16(24-3)14-8(19(14)2)4-20(16)11(9)12(6)21/h7-8,14H,4-5,17H2,1-3H3,(H2,18,23)/t7-,8+,14+,16-,19?/m1/s1


name: N~2~-(3-Carboxy-1-hydroxypropylidene)ornithine
cas: 80102-04-1
chebiid: CHEBI:27574
dtxsid: DTXSID40912618
formula: C9H16N2O5
inchikey: VWXQFHJBQHTHMK-LURJTMIESA-N
norman_susdat_id: NS00068527
pubchem_cid: 127370
smiles: NCCC[C@H](NC(=O)CCC(=O)O)C(=O)O
inchi:
InChI=1S/C9H16N2O5/c10-5-1-2-6(9(15)16)11-7(12)3-4-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/t6-/m0/s1


name: Remoxipride
cas: 80125-14-0
chebiid: CHEBI:92948
chemspiderid: 49195
dtxsid: DTXSID6045668
formula: C16H23Br1N2O3
inchikey: GUJRSXAPGDDABA-NSHDSACASA-N
norman_susdat_id: NS00006219
pubchem_cid: 54477
smiles: CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC
inchi:
InChI=1S/C16H23BrN2O3/c1-4-19-9-5-6-11(19)10-18-16(20)14-13(21-2)8-7-12(17)15(14)22-3/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,20)/t11-/m0/s1


name: Faldaprevir
cas: 801283-95-4
formula: C40H49BrN6O9S
inchikey: LLGDPTDZOVKFDU-XUHJSTDZSA-N
norman_susdat_id: NS00073448
pubchem_cid: 42601552
inchi:
InChI=1S/C40H49BrN6O9S/c1-8-21-17-40(21,36(51)52)46-34(49)27-15-23(18-47(27)35(50)32(39(4,5)6)44-38(53)56-22-11-9-10-12-22)55-29-16-25(26-19-57-37(43-26)45-33(48)20(2)3)42-31-24(29)13-14-28(54-7)30(31)41/h8,13-14,16,19-23,27,32H,1,9-12,15,17-18H2,2-7H3,(H,44,53)(H,46,49)(H,51,52)(H,43,45,48)/t21-,23-,27+,32-,40-/m1/s1

smiles:
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


name: Calcium bis(diisopropylnaphthalenesulphonate)
cas: 80137-60-6
formula: C16H20O3S.1/2Ca
inchikey: ZSAZTRQZIYNZEQ-UHFFFAOYSA-L
norman_susdat_id: NS00090450
smiles: [Ca+2].CC(C)c1cc2ccccc2c(c1C(C)C)S(=O)(=O)[O-].CC(C)c3cc4ccccc4c(c3C(C)C)S(=O)(=O)[O-]
inchi:
InChI=1/2C16H20O3S.Ca/c2*1-10(2)14-9-12-7-5-6-8-13(12)16(20(17,18)19)15(14)11(3)4;/h2*5-11H,1-4H3,(H,17,18,19);/q;;+2/p-2


name: Benzyl 1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenylpiperidine-4-carboxylate
cas: 80139-87-3
dtxsid: DTXSID401000992
formula: C33H35FN2O2
inchikey: NJDLNVYIGQXVCT-UHFFFAOYSA-N
norman_susdat_id: NS00060688
pubchem_cid: 3018910
smiles: N#CC1(C2=CC=C(F)C=C2)CCC(N3CCC(C(=O)OCC=4C=CC=CC4)(C=5C=CC=CC5)C(C)C3)CC1
inchi:
InChI=1/C33H35FN2O2/c1-25-22-36(30-16-18-32(24-35,19-17-30)27-12-14-29(34)15-13-27)21-20-33(25,28-10-6-3-7-11-28)31(37)38-23-26-8-4-2-5-9-26/h2-15,25,30H,16-23H2,1H3


cas: 80156-94-1
dtxsid: DTXSID20893638
formula: C33H27ClN10O19S6
inchikey: CYHNYXLZHYASKT-UHFFFAOYSA-J
norman_susdat_id: NS00060792
pubchem_cid: NA
name:
2,7-Naphthalenedisulfonic acid, 4-amino-6-[[5-[[4-chloro-6-[[3-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]azo]-5-hydroxy-3-[(4-sulfophenyl)azo]-, pentasodium salt

inchi:
InChI=1/C33H27ClN10O19S6.5Na/c34-31-38-32(36-18-2-1-3-21(14-18)64(46,47)11-10-63-69(60,61)62)40-33(39-31)37-19-6-9-23(66(51,52)53)22(15-19)42-44-29-25(68(57,58)59)13-16-12-24(67(54,55)56)28(27(35)26(16)30(29)45)43-41-17-4-7-20(8-5-17)65(48,49)50;;;;;/h1-9,12-15,45H,10-11,35H2,(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H2,36,37,38,39,40);;;;;/q;5*+1/p-4

smiles:
[Na+].[Na+].[Na+].[Na+].[Na+].O=S(=O)(O)OCCS(=O)(=O)C=1C=CC=C(C1)NC2=NC(Cl)=NC(=N2)NC3=CC=C(C(N=NC4=C(O)C=5C(C=C4S(=O)(=O)[O-])=CC(=C(N=NC6=CC=C(C=C6)S(=O)(=O)[O-])C5N)S(=O)(=O)[O-])=C3)S(=O)(=O)[O-]


cas: 80157-00-2
chemspiderid: 138453
dtxsid: DTXSID9072866
formula: C28H24Cl1N9O16S5
inchikey: UIEBGVDTKLYGTN-UHFFFAOYSA-J
norman_susdat_id: NS00020351
pubchem_cid: 101596969
name:
1,3,6-Naphthalenetrisulfonic acid, 7-[[2-[(aminocarbonyl)amino]-4-[[4-chloro-6-[[3-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]phenyl]azo]-, tetrasodium salt

inchi:
InChI=1S/C28H24ClN9O16S5/c29-25-34-27(31-15-2-1-3-17(10-15)55(40,41)7-6-54-59(51,52)53)36-28(35-25)32-16-4-5-20(21(11-16)33-26(30)39)37-38-22-13-19-14(9-24(22)58(48,49)50)8-18(56(42,43)44)12-23(19)57(45,46)47/h1-5,8-13H,6-7H2,(H3,30,33,39)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H2,31,32,34,35,36)/b38-37+

smiles:
[Na+].[Na+].[Na+].[Na+].NC(=O)Nc1cc(Nc2nc(Cl)nc(Nc3cccc(c3)S(=O)(=O)CCOS(=O)(=O)[O-])n2)ccc1N=Nc1cc2c(cc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]


cas: 80162-59-0
dtxsid: DTXSID601001041
formula: C23H31N2O
inchikey: DIHBTRBIHQLYGP-UHFFFAOYSA-M
norman_susdat_id: NS00060689
pubchem_cid: NA
smiles: [Cl-].OCC[N+]1=CC=C(C=CC2=CC=C3C(=C2)C(C)CC(N3CC)(C)C)C=C1
name:
4-[2-(1-ethyl-1,2,3,4-tetrahydro-2,2,4-trimethyl-6-quinolyl)vinyl]-1-(2-hydroxyethyl)pyridinium chloride

inchi:
InChI=1/C23H31N2O.ClH/c1-5-25-22-9-8-20(16-21(22)18(2)17-23(25,3)4)7-6-19-10-12-24(13-11-19)14-15-26;/h6-13,16,18,26H,5,14-15,17H2,1-4H3;1H/q+1;/p-1


name: N-sulfocarbamoyl-gonyautoxin-2 and -3
cas: 80173-30-4
chemspiderid: 94808
formula: C10H17N7O11S2
inchikey: OKSSKVHGKYJNLL-ORQQJGPTSA-N
norman_susdat_id: NS00004535
pubchem_cid: 49789085
smiles: NC1=NC23[C@@H](N1)[C@H](COC(=O)NS(O)(=O)=O)N=C(N)N2C[C@@H](OS(O)(=O)=O)C3(O)O
inchi:
InChI=1S/C10H17N7O11S2/c11-6-14-5-3(2-27-8(18)16-29(21,22)23)13-7(12)17-1-4(28-30(24,25)26)10(19,20)9(5,17)15-6/h3-5,19-20H,1-2H2,(H2,12,13)(H,16,18)(H3,11,14,15)(H,21,22,23)(H,24,25,26)/t3-,4+,5-,9?/m0/s1


name: [3,16a-dihydroxyestra-1,3,5(10)-trien-17ß-yl](methyl)ammonium hydrogen maleate
cas: 80177-51-1
formula: C19H27NO2
inchikey: UDCGSEPMGRJOAG-IQQQYFTASA-M
norman_susdat_id: NS00060188
pubchem_cid: NA
smiles: O=C([O-])C=CC(=O)[O-].OC1=CC=C2C(=C1)CCC3C2CCC4(C)C3CC(O)C4[NH2+]C
inchi:
InChI=1/C19H27NO2.C4H4O4/c1-19-8-7-14-13-6-4-12(21)9-11(13)3-5-15(14)16(19)10-17(22)18(19)20-2;5-3(6)1-2-4(7)8/h4,6,9,14-18,20-22H,3,5,7-8,10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/p-1


cas: 80185-65-5
formula: C26H29FN2O2.ClH
inchikey: OICFWWJHIMKBCD-UHFFFAOYSA-N
norman_susdat_id: NS00090414
smiles: Cl.CC1CN(CCC1(C(=O)O)c2ccccc2)C3CCC(CC3)(C#N)c4ccc(F)cc4
name:
1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenylpiperidine-4-carboxylic acid monohydrochloride

inchi:
InChI=1/C26H29FN2O2.ClH/c1-19-17-29(16-15-26(19,24(30)31)21-5-3-2-4-6-21)23-11-13-25(18-28,14-12-23)20-7-9-22(27)10-8-20;/h2-10,19,23H,11-17H2,1H3,(H,30,31);1H


name: Cefdaloxime
cas: 80195-36-4
chebiid: CHEBI:140109
chemspiderid: 7845538
formula: C14H15N5O6S2
inchikey: HOGISBSFFHDTRM-GHXIOONMSA-N
norman_susdat_id: NS00011588
pubchem_cid: 9571072
smiles: COCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=NO)/C3=CSC(=N3)N)SC1)C(=O)O
inchi:
InChI=1S/C14H15N5O6S2/c1-25-2-5-3-26-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-27-14(15)16-6/h4,8,12,24H,2-3H2,1H3,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1


name: 2,6-diamino-N,N-dibutyltoluene-4-sulphonamide
cas: 80198-26-1
dtxsid: DTXSID501001098
formula: C15H27N3O2S
inchikey: QKJFIJCITRHJRN-UHFFFAOYSA-N
norman_susdat_id: NS00060795
pubchem_cid: 3018914
smiles: O=S(=O)(C1=CC(N)=C(C(N)=C1)C)N(CCCC)CCCC
inchi:
InChI=1/C15H27N3O2S/c1-4-6-8-18(9-7-5-2)21(19,20)13-10-14(16)12(3)15(17)11-13/h10-11H,4-9,16-17H2,1-3H3


name: 2,5-Di(2-naphthyl)-1,3,4-oxadiazole
cas: 802-51-7
chemspiderid: 63126
dtxsid: DTXSID70230150
formula: C22H14N2O1
inchikey: NQDGITXYARLRTF-UHFFFAOYSA-N
norman_susdat_id: NS00038068
pubchem_cid: 69932
smiles: o1c(nnc1c1ccc2ccccc2c1)c1ccc2ccccc2c1
inchi:
InChI=1S/C22H14N2O/c1-3-7-17-13-19(11-9-15(17)5-1)21-23-24-22(25-21)20-12-10-16-6-2-4-8-18(16)14-20/h1-14H


name: a,a,a',a'-tetrakis(trifluoromethyl)-m-xylene-a,a'-diol
cas: 802-93-7
dtxsid: DTXSID70883584
formula: C12H6F12O2
inchikey: PGUIOHNOYADLMU-UHFFFAOYSA-N
norman_susdat_id: NS00041853
pubchem_cid: 69933
smiles: FC(F)(F)C(O)(C1=CC=CC(=C1)C(O)(C(F)(F)F)C(F)(F)F)C(F)(F)F
inchi:
InChI=1/C12H6F12O2/c13-9(14,15)7(25,10(16,17)18)5-2-1-3-6(4-5)8(26,11(19,20)21)12(22,23)24/h1-4,25-26H


name: Cefpodoxime
cas: 80210-62-4
chebiid: CHEBI:3504
chemspiderid: 4891496
dtxsid: DTXSID6022765
formula: C15H17N5O6S2
inchikey: WYUSVOMTXWRGEK-HBWVYFAYSA-N
norman_susdat_id: NS00007355
pubchem_cid: 6335986
smiles: COCC1=C(N2[C@H](SC1)[C@H](NC(=O)C(=N/OC)c1csc(N)n1)C2=O)C(O)=O
inchi:
InChI=1S/C15H17N5O6S2/c1-25-3-6-4-27-13-9(12(22)20(13)10(6)14(23)24)18-11(21)8(19-26-2)7-5-28-15(16)17-7/h5,9,13H,3-4H2,1-2H3,(H2,16,17)(H,18,21)(H,23,24)/b19-8-/t9-,13-/m1/s1


name: Roxithromycin
cas: 80214-83-1
chebiid: CHEBI:48935
chemspiderid: 5291557
dtxsid: DTXSID8041117
formula: C41H76N2O15
inchikey: RXZBMPWDPOLZGW-XMRMVWPWSA-N
norman_susdat_id: NS00000206
pubchem_cid: 6915744
inchi:
InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1

smiles:
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O


name: ((Perfluorooctyl)ethyl)phosphonic acid
cas: 80220-63-9
chemspiderid: 11501047
dtxsid: DTXSID30627108
formula: C10H6F17O3P1
inchikey: CETXMCMQEXPPLV-UHFFFAOYSA-N
norman_susdat_id: NS00019249
pubchem_cid: 22630493
smiles: OP(O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C10H6F17O3P/c11-3(12,1-2-31(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30)


name: (-)-Enterodiol
cas: 80226-00-2
chebiid: CHEBI:81556
dtxsid: DTXSID0047876
formula: C18H22O4
inchikey: DWONJCNDULPHLV-HOTGVXAUSA-N
norman_susdat_id: NS00076968
smiles: OC[C@H](CC1=CC(O)=CC=C1)[C@H](CO)CC1=CC=CC(O)=C1
inchi:
InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1


name: Gonyautoxin
cas: 80226-62-6
chemspiderid: 94734
dtxsid: DTXSID10880097
formula: C10H17N7O11S2
inchikey: OKSSKVHGKYJNLL-LJRZAWCWSA-N
norman_susdat_id: NS00099539
pubchem_cid: 104985
smiles: C1[C@@H](C([C@@]23N1C(=N[C@H]([C@@H]2NC(=N3)N)COC(=O)NS(=O)(=O)O)N)(O)O)OS(=O)(=O)O
inchi:
InChI=1S/C10H17N7O11S2/c11-6-14-5-3(2-27-8(18)16-29(21,22)23)13-7(12)17-1-4(28-30(24,25)26)10(19,20)9(5,17)15-6/h3-5,19-20H,1-2H2,(H2,12,13)(H,16,18)(H3,11,14,15)(H,21,22,23)(H,24,25,26)/t3-,4-,5-,9-/m0/s1


name: Ethoxymethyl-N,N'-bis[3-(triethoxysilyl)propyl]silanediamine
cas: 80228-85-9
dtxsid: DTXSID901001107
formula: C21H52N2O7Si3
inchikey: TUGKUEQNPKBYKE-UHFFFAOYSA-N
norman_susdat_id: NS00061829
pubchem_cid: NA
smiles: O(CC)C[SiH](NCCC[Si](OCC)(OCC)OCC)NCCC[Si](OCC)(OCC)OCC
inchi:
InChI=1/C21H52N2O7Si3/c1-8-24-21-31(22-17-15-19-32(25-9-2,26-10-3)27-11-4)23-18-16-20-33(28-12-5,29-13-6)30-14-7/h22-23,31H,8-21H2,1-7H3


name: N,N'-dicyclohexyl[(cyclohexylamino)methyl]methylsilanediamine
cas: 80228-86-0
dtxsid: DTXSID601001108
formula: C20H41N3Si
inchikey: JPDGSOXYEWYUQP-UHFFFAOYSA-N
norman_susdat_id: NS00060691
pubchem_cid: NA
smiles: N(CC[SiH](NC1CCCCC1)NC2CCCCC2)C3CCCCC3
inchi:
InChI=1/C20H41N3Si/c1-4-10-18(11-5-1)21-16-17-24(22-19-12-6-2-7-13-19)23-20-14-8-3-9-15-20/h18-24H,1-17H2


name: N,N-bis[(triethoxysilyl)methyl]cyclohexylamine
cas: 80228-87-1
dtxsid: DTXSID301001109
formula: C20H45NO6Si2
inchikey: SCSFDJZWDRBMHD-UHFFFAOYSA-N
norman_susdat_id: NS00060818
pubchem_cid: 23154679
smiles: O(CC)[Si](OCC)(OCC)CN(C[Si](OCC)(OCC)OCC)C1CCCCC1
inchi:
InChI=1/C20H45NO6Si2/c1-7-22-28(23-8-2,24-9-3)18-21(20-16-14-13-15-17-20)19-29(25-10-4,26-11-5)27-12-6/h20H,7-19H2,1-6H3


name: [4-(carbamoylsulphonyl)phenethyl][(5-methylisoxazol-3-yl)carbonyl]ammonium chloride
cas: 80228-91-7
dtxsid: DTXSID301001111
formula: C14H15N3O5S
inchikey: VUTUJTJQGIJOBJ-UHFFFAOYSA-N
norman_susdat_id: NS00060819
pubchem_cid: 3018919
smiles: [Cl-].O=C(N)S(=O)(=O)C1=CC=C(C=C1)CC[NH2+]C(=O)C2=NOC(=C2)C
inchi:
InChI=1/C14H15N3O5S.ClH/c1-9-8-12(17-22-9)13(18)16-7-6-10-2-4-11(5-3-10)23(20,21)14(15)19;/h2-5,8H,6-7H2,1H3,(H2,15,19)(H,16,18);1H


name: N,N-bis(carboxymethyl)glycine, compound with diethylamine (1:2)
cas: 80228-92-8
formula: C6H9NO6.2C4H11N
inchikey: MZMMBIWGZZXJFD-UHFFFAOYSA-N
norman_susdat_id: NS00090460
smiles: CCNCC.CCNCC.OC(=O)CN(CC(=O)O)CC(=O)O
inchi:
InChI=1/C6H9NO6.2C4H11N/c8-4(9)1-7(2-5(10)11)3-6(12)13;2*1-3-5-4-2/h1-3H2,(H,8,9)(H,10,11)(H,12,13);2*5H,3-4H2,1-2H3


name: Spiramycin
cas: 8025-81-8
chemspiderid: 4447664
dtxsid: DTXSID6045402
formula: C43H74N2O14
inchikey: ACTOXUHEUCPTEW-JMRHEKERSA-N
norman_susdat_id: NS00000505
pubchem_cid: 6419898
inchi:
InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+/t24-,25-,26?,27?,28?,29+,30?,31-,32+,34?,35?,36?,37?,38?,39+,40+,41?,42?,43?/m1/s1

smiles:
O=CC[C@@H]4[C@H](OC2OC(C(OC1OC(C)C(O)C(O)(C)C1)C(N(C)C)C2O)C)[C@@H](OC)[C@H](O)CC(=O)O[C@H](C)CC=CC=C[C@H](OC3OC(C)C(N(C)C)CC3)[C@H](C)C4


name: 7-hexadecyl-3,5-dihydroxy-4-methyl-3-phenyl-6-propyl-3H-benzofuran-2-one
cas: 80280-36-0
dtxsid: DTXSID501001143
formula: C34H50O4
inchikey: QILVODCXXMOEFU-UHFFFAOYSA-N
norman_susdat_id: NS00061912
pubchem_cid: 3018926
smiles: O=C1OC2=C(C(=C(O)C(=C2C1(O)C=3C=CC=CC3)C)CCC)CCCCCCCCCCCCCCCC
inchi:
InChI=1/C34H50O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-21-25-29-28(22-5-2)31(35)26(3)30-32(29)38-33(36)34(30,37)27-23-19-18-20-24-27/h18-20,23-24,35,37H,4-17,21-22,25H2,1-3H3


name: 6,6,7,7,8,8,8-Heptafluoro-2,2-dimethyl-3,4,5-octanetrione 4-(4-nitrophenyl)hydrazone
cas: 80284-51-1
dtxsid: DTXSID50897205
formula: C16H14F7N3O4
inchikey: YLJIJZLVEIFJJS-MRUKODCESA-N
norman_susdat_id: NS00110834
smiles: CC(C)(C)C(=O)C(=NNC1=CC=C(C=C1)[N+]([O-])=O)C(=O)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C16H14F7N3O4/c1-13(2,3)11(27)10(12(28)14(17,18)15(19,20)16(21,22)23)25-24-8-4-6-9(7-5-8)26(29)30/h4-7,24H,1-3H3/b25-10-


name: 2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoic acid
cas: 80286-58-4
chemspiderid: 110547
formula: C15H22O2
inchikey: PLQMEXSCSAIXGB-GOHLOCJQSA-N
norman_susdat_id: NS00002666
pubchem_cid: 124033
smiles: C[C@@H]1CCC(C2C=C(C)CCC12)C(=C)C(O)=O
inchi:
InChI=1S/C15H22O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10,12-14H,3-7H2,1-2H3,(H,16,17)/t10-,12?,13?,14?/m1/s1


name: Copper(2+) bis(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate)
cas: 80289-21-0
dtxsid: DTXSID10694151
formula: C20H20CuF14O4
inchikey: LWEFRUQWNHGRQM-UHFFFAOYSA-L
norman_susdat_id: NS00109188
smiles: [Cu++].CC(C)(C)C([O-])=CC(=O)C(F)(F)C(F)(F)C(F)(F)F.CC(C)(C)C([O-])=CC(=O)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/2C10H11F7O2.Cu/c2*1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;/h2*4,18H,1-3H3;/q;;+2/p-2


name: Phenyl 2,4-dichloro-5-sulphamoylbenzenesulphonate
cas: 80289-32-3
dtxsid: DTXSID001001148
formula: C12H9Cl2NO5S2
inchikey: XIJVOPHKEWHUNN-UHFFFAOYSA-N
norman_susdat_id: NS00060777
pubchem_cid: 6365798
smiles: O=S(=O)(OC=1C=CC=CC1)C=2C=C(C(Cl)=CC2Cl)S(=O)(=O)N
inchi:
InChI=1/C12H9Cl2NO5S2/c13-9-6-10(14)12(7-11(9)21(15,16)17)22(18,19)20-8-4-2-1-3-5-8/h1-7H,(H2,15,16,17)


name: Azd1981
cas: 802904-66-1
formula: C19H17ClN2O3S
inchikey: JWYIGNODXSRKGP-UHFFFAOYSA-N
norman_susdat_id: NS00072977
pubchem_cid: 11292191
smiles: CC(=O)Nc1cccc2c1c(Sc1ccc(Cl)cc1)c(C)n2CC(=O)O
inchi:
InChI=1S/C19H17ClN2O3S/c1-11-19(26-14-8-6-13(20)7-9-14)18-15(21-12(2)23)4-3-5-16(18)22(11)10-17(24)25/h3-9H,10H2,1-2H3,(H,21,23)(H,24,25)


name: Basimglurant
cas: 802906-73-6
formula: C18H13ClFN3
inchikey: UPZWINBEAHDTLA-UHFFFAOYSA-N
norman_susdat_id: NS00070335
pubchem_cid: 11438771
smiles: Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(F)cc1
inchi:
InChI=1S/C18H13ClFN3/c1-12-17(8-3-14-9-10-21-18(19)11-14)22-13(2)23(12)16-6-4-15(20)5-7-16/h4-7,9-11H,1-2H3


cas: 80294-29-7
formula: C34H28Cl2N10O16S5
inchikey: QIOZADQXFJCGOU-UHFFFAOYSA-K
norman_susdat_id: NS00060874
pubchem_cid: NA
name:
2,7-Naphthalenedisulfonic acid, 4-amino-6-[[5-[[4-chloro-6-[(3-chloro-4-methylphenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]azo]-5-hydroxy-3-[[2-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-, tetrasodium salt

inchi:
InChI=1/C34H28Cl2N10O16S5.4Na/c1-16-6-7-18(14-20(16)35)38-33-40-32(36)41-34(42-33)39-19-8-9-24(64(50,51)52)22(15-19)44-46-30-26(66(56,57)58)13-17-12-25(65(53,54)55)29(28(37)27(17)31(30)47)45-43-21-4-2-3-5-23(21)63(48,49)11-10-62-67(59,60)61;;;;/h2-9,12-15,47H,10-11,37H2,1H3,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H2,38,39,40,41,42);;;;/q;4*+1/p-3

smiles:
[Na+].[Na+].[Na+].[Na+].O=S(=O)(O)OCCS(=O)(=O)C=1C=CC=CC1N=NC=2C(N)=C3C(O)=C(N=NC4=CC(=CC=C4S(=O)(=O)[O-])NC=5N=C(Cl)N=C(N5)NC6=CC=C(C(Cl)=C6)C)C(=CC3=CC2S(=O)(=O)[O-])S(=O)(=O)[O-]


name: 4,4'-(phenylphosphinylidene)dibenzoic acid
cas: 803-19-0
dtxsid: DTXSID70230216
formula: C20H15O5P
inchikey: UVTXHAOLTBFLDL-UHFFFAOYSA-N
norman_susdat_id: NS00042714
pubchem_cid: 69934
smiles: O=C(O)C1=CC=C(C=C1)P(=O)(C=2C=CC=CC2)C3=CC=C(C=C3)C(=O)O
inchi:
InChI=1/C20H15O5P/c21-19(22)14-6-10-17(11-7-14)26(25,16-4-2-1-3-5-16)18-12-8-15(9-13-18)20(23)24/h1-13H,(H,21,22)(H,23,24)


cas: 80301-65-1
chemspiderid: 21163377
dtxsid: DTXSID4072867
formula: C28H18N8O14S2
inchikey: WVNXEHATLOGIKX-UHFFFAOYSA-N
norman_susdat_id: NS00038071
pubchem_cid: NA
name:
2-Naphthalenesulfonic acid, 6-[[2,4-dihydroxy-3-[(4-nitrophenyl)azo]phenyl]azo]-4-hydroxy-3-[(2-hydroxy-3-nitro-5-sulfophenyl)azo]-

inchi:
InChI=1S/C28H18N8O14S2/c37-22-8-7-19(28(40)24(22)33-29-14-3-5-16(6-4-14)35(41)42)31-30-15-2-1-13-9-23(52(48,49)50)25(26(38)18(13)10-15)34-32-20-11-17(51(45,46)47)12-21(27(20)39)36(43)44/h1-12,29-30,32,39H,(H,45,46,47)(H,48,49,50)/b31-19+,33-24+,34-25+

smiles:
Oc1c(cc(cc1NN=C1C(=O)c2c(ccc(NN=C3C=CC(=O)C(=NNc4ccc(cc4)[N+](=O)[O-])C3=O)c2)C=C1S(=O)(=O)O)S(=O)(=O)O)[N+](=O)[O-]


name: (4-chloro-2-tetradecylphenoxy)acetyl chloride
cas: 80336-34-1
dtxsid: DTXSID401001164
formula: C22H34Cl2O2
inchikey: VPBWHKSVCFGLLI-UHFFFAOYSA-N
norman_susdat_id: NS00060230
pubchem_cid: 3018930
smiles: O=C(Cl)COC1=CC=C(Cl)C=C1CCCCCCCCCCCCCC
inchi:
InChI=1/C22H34Cl2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-17-20(23)15-16-21(19)26-18-22(24)25/h15-17H,2-14,18H2,1H3


name: 4H-1-Benzopyran-4-one, 2-(2,6-dihydroxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-, (2R,3R)-
cas: 80366-15-0
dtxsid: DTXSID40230288
formula: C15H12O7
inchikey: NBQYBZYBTNQEQG-LSDHHAIUSA-N
norman_susdat_id: NS00097246
smiles: C1=CC(=C(C(=C1)O)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O
inchi:
InChI=1S/C15H12O7/c16-6-4-9(19)12-10(5-6)22-15(14(21)13(12)20)11-7(17)2-1-3-8(11)18/h1-5,14-19,21H/t14-,15+/m0/s1


name: p-tolyl 6-diazo-5,6-dihydro-5-oxonaphthalene-1-sulphonate
cas: 80370-33-8
dtxsid: DTXSID201001194
formula: C17H13N2O4S
inchikey: IYVXYACGWZOENU-UHFFFAOYSA-N
norman_susdat_id: NS00060231
pubchem_cid: NA
smiles: [N-]=[N+]=C1C=CC=2C(=CC=CC2S(=O)(=O)OC3=CC=C(C=C3)C)C1=O
inchi:
InChI=1/C17H12N2O4S/c1-11-5-7-12(8-6-11)23-24(21,22)16-4-2-3-14-13(16)9-10-15(19-18)17(14)20/h2-10H,1H3


name: Ceftiofur
cas: 80370-57-6
chemspiderid: 4886668
dtxsid: DTXSID7046702
formula: C19H17N5O7S3
inchikey: ZBHXIWJRIFEVQY-IHMPYVIRSA-N
norman_susdat_id: NS00008059
pubchem_cid: 6328657
smiles: CON=C(/C(=O)N[C@H]1[C@H]2SCC(CSC(=O)c3ccco3)=C(N2C1=O)C(O)=O)c1csc(N)n1
inchi:
InChI=1S/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28)/b23-11-/t12-,16-/m1/s1


name: 2-{2-[(3,5-dimethyl-1h-pyrrol-2-yl)methylidene]-3-methoxy-2h-pyrrol-5-yl}-1h-indole
cas: 803712-79-0
formula: C20H19N3O
inchikey: RFTSSZJZXOSICM-GRSHGNNSSA-N
norman_susdat_id: NS00071872
smiles: COC1=CC(c2cc3ccccc3[nH]2)=N/C1=Cc1[nH]c(C)cc1C
inchi:
InChI=1S/C20H19N3O/c1-12-8-13(2)21-16(12)10-19-20(24-3)11-18(23-19)17-9-14-6-4-5-7-15(14)22-17/h4-11,21-22H,1-3H3/b19-10-


name: 2-ethylhexyl [[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]thio]acetate
cas: 80387-97-9
dtxsid: DTXSID90868570
formula: C25H42O3S
inchikey: SPDKDTGZSHRXIT-UHFFFAOYSA-N
norman_susdat_id: NS00060232
pubchem_cid: 93464
smiles: O=C(OCC(CC)CCCC)CSCC=1C=C(C(O)=C(C1)C(C)(C)C)C(C)(C)C
inchi:
InChI=1/C25H42O3S/c1-9-11-12-18(10-2)15-28-22(26)17-29-16-19-13-20(24(3,4)5)23(27)21(14-19)25(6,7)8/h13-14,18,27H,9-12,15-17H2,1-8H3


cas: 80392-00-3
dtxsid: DTXSID80883050
norman_susdat_id: NS00111691
name:
Phosphonous acid, ethyl-, bis(1-methylethyl) ester, compd. with 1,1,1,2,2,3,3-heptafluoro-3-iodopropane (1:1)


cas: 80392-02-5
dtxsid: DTXSID30883045
norman_susdat_id: NS00109987
name:
Phosphonous acid, ethyl-, bis(2-methylpropyl) ester, compd. with 1,1,1,2,2,3,3-heptafluoro-3-iodopropane (1:1)


cas: 80396-84-5
formula: C54H65N5O9S2
inchikey: ODKNTYSGNFUPOI-UHFFFAOYSA-N
norman_susdat_id: NS00061913
pubchem_cid: 3018933
name:
3-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]-N-[4-[[1-[2-[4-(hexadecyloxy)phenyl]-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]ethyl]sulphonyl]phenyl]-4-methoxybenzenesulphonamide

inchi:
InChI=1/C54H65N5O9S2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22-35-68-44-29-25-41(26-30-44)51-50(48(60)36-38(2)53(51)61)40(4)69(63,64)45-31-27-42(28-32-45)58-70(65,66)46-33-34-49(67-5)47(37-46)55-56-52-39(3)57-59(54(52)62)43-23-20-19-21-24-43/h19-21,23-34,36-37,40,52,58H,6-18,22,35H2,1-5H3

smiles:
O=C1C=C(C(=O)C(C=2C=CC(OCCCCCCCCCCCCCCCC)=CC2)=C1C(C)S(=O)(=O)C3=CC=C(C=C3)NS(=O)(=O)C4=CC=C(OC)C(N=NC5C(=O)N(N=C5C)C=6C=CC=CC6)=C4)C


name: Hexahydro-1-(2,4,8,10-tetrakis-tert-butyldibenzo[d,f][1,3,2]dioxaphosphepin-6-yl)-1H-azepine
cas: 80399-60-6
dtxsid: DTXSID701001218
formula: C34H52NO2P
inchikey: HJMZERPHMADHSI-UHFFFAOYSA-N
norman_susdat_id: NS00060778
pubchem_cid: 20561581
smiles: O1C2=C(C=C(C=C2C(C)(C)C)C(C)(C)C)C=3C=C(C=C(C3OP1N4CCCCCC4)C(C)(C)C)C(C)(C)C
inchi:
InChI=1/C34H52NO2P/c1-31(2,3)23-19-25-26-20-24(32(4,5)6)22-28(34(10,11)12)30(26)37-38(35-17-15-13-14-16-18-35)36-29(25)27(21-23)33(7,8)9/h19-22H,13-18H2,1-12H3


name: Carbocromen
cas: 804-10-4
chebiid: CHEBI:135525
chemspiderid: 12084
dtxsid: DTXSID60230301
formula: C20H27N1O5
inchikey: KLOIYEQEVSIOOO-UHFFFAOYSA-N
norman_susdat_id: NS00006111
pubchem_cid: 12604
smiles: CCOC(=O)COc1ccc2c(C)c(CCN(CC)CC)c(=O)oc2c1
inchi:
InChI=1S/C20H27NO5/c1-5-21(6-2)11-10-17-14(4)16-9-8-15(12-18(16)26-20(17)23)25-13-19(22)24-7-3/h8-9,12H,5-7,10-11,13H2,1-4H3


name: Fursultiamine
cas: 804-30-8
chebiid: CHEBI:91836
dtxsid: DTXSID0023084
formula: C17H26N4O3S2
inchikey: JTLXCMOFVBXEKD-UHFFFAOYSA-N
norman_susdat_id: NS00041854
pubchem_cid: 3441
smiles: O=CN(C(=C(SSCC1OCCC1)CCO)C)CC2=CN=C(N=C2N)C
inchi:
InChI=1/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)


name: Nitrovin
cas: 804-36-4
chemspiderid: 4863110
dtxsid: DTXSID8046903
formula: C14H12N6O6
inchikey: XQCFHQBGMWUEMY-UHFFFAOYSA-N
norman_susdat_id: NS00038074
pubchem_cid: 13118
smiles: NC(=NN=C(/C=C/c1ccc(o1)[N+](=O)[O-])/C=C/c1ccc(o1)[N+](=O)[O-])N
inchi:
InChI=1S/C14H12N6O6/c15-14(16)18-17-9(1-3-10-5-7-12(25-10)19(21)22)2-4-11-6-8-13(26-11)20(23)24/h1-8H,(H4,15,16,18)/b3-1+,4-2+


name: Scorpioidine
cas: 80405-18-1
chemspiderid: 4944909
dtxsid: DTXSID80230303
formula: C20H31NO6
inchikey: XDYWDZKXDBKDDT-SMLWLWDZSA-N
norman_susdat_id: NS00094810
pubchem_cid: 6440654
smiles: CC=C(/C)C(=O)O[C@@H](C)[C@@](O)(C(C)C)C(=O)OCC1=CCN2CC[C@@H](O)[C@@H]12
inchi:
InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-14(5)20(25,12(2)3)19(24)26-11-15-7-9-21-10-8-16(22)17(15)21/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+/t14-,16+,17+,20-/m0/s1


name: Tris[2-[[2,4,8,10-tetra-tert-butyldibenzo[d,f][1,3,2]dioxaphosphepin-6-yl]oxy]ethyl]amine
cas: 80410-33-9
dtxsid: DTXSID90888576
formula: C90H132NO9P3
inchikey: YAGPRJYCDKGWJR-UHFFFAOYSA-N
norman_susdat_id: NS00060233
pubchem_cid: 174215
inchi:
InChI=1/C90H132NO9P3/c1-79(2,3)55-43-61-62-44-56(80(4,5)6)50-68(86(22,23)24)74(62)96-101(95-73(61)67(49-55)85(19,20)21)92-40-37-91(38-41-93-102-97-75-63(45-57(81(7,8)9)51-69(75)87(25,26)27)64-46-58(82(10,11)12)52-70(76(64)98-102)88(28,29)30)39-42-94-103-99-77-65(47-59(83(13,14)15)53-71(77)89(31,32)33)66-48-60(84(16,17)18)54-72(78(66)100-103)90(34,35)36/h43-54H,37-42H2,1-36H3

smiles:
O1C2=C(C=C(C=C2C(C)(C)C)C(C)(C)C)C=3C=C(C=C(C3OP1OCCN(CCOP4OC5=C(C=C(C=C5C(C)(C)C)C(C)(C)C)C=6C=C(C=C(C6O4)C(C)(C)C)C(C)(C)C)CCOP7OC8=C(C=C(C=C8C(C)(C)C)C(C)(C)C)C=9C=C(C=C(C9O7)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C


cas: 80419-51-8
formula: C27H24N4O15S4
inchikey: DPEUGRLBPCIGMU-UHFFFAOYSA-K
norman_susdat_id: NS00060235
pubchem_cid: 83595
name:
Trisodium 5-(acetylamino)-4-hydroxy-3-[[4-[[[3-[[2-(sulphonatooxy)ethyl]sulphonyl]phenyl]amino]carbonyl]phenyl]azo]naphthalene-2,7-disulphonate

inchi:
InChI=1/C27H24N4O15S4.3Na/c1-15(32)28-22-14-21(48(37,38)39)11-17-12-23(49(40,41)42)25(26(33)24(17)22)31-30-18-7-5-16(6-8-18)27(34)29-19-3-2-4-20(13-19)47(35,36)10-9-46-50(43,44)45;;;/h2-8,11-14,33H,9-10H2,1H3,(H,28,32)(H,29,34)(H,37,38,39)(H,40,41,42)(H,43,44,45);;;/q;3*+1/p-3

smiles:
[Na+].[Na+].[Na+].O=C(NC1=CC=CC(=C1)S(=O)(=O)CCOS(=O)(=O)[O-])C2=CC=C(N=NC=3C(O)=C4C(C=C(C=C4NC(=O)C)S(=O)(=O)[O-])=CC3S(=O)(=O)[O-])C=C2


name: Sodium hydrogen (R)-12-(sulphooxy)oleate
cas: 8043-44-5
formula: C18H34O6S
inchikey: LXVQWMLOHFDJAM-DPMBMXLASA-M
norman_susdat_id: NS00043907
pubchem_cid: 62041
smiles: [Na+].O=C([O-])CCCCCCCC=CCC(OS(=O)(=O)O)CCCCCC
inchi:
InChI=1/C18H34O6S.Na/c1-2-3-4-11-14-17(24-25(21,22)23)15-12-9-7-5-6-8-10-13-16-18(19)20;/h9,12,17H,2-8,10-11,13-16H2,1H3,(H,19,20)(H,21,22,23);/q;+1/p-1


name: Calcium (6S)-folinate
cas: 80433-71-2
chemspiderid: 2298303
dtxsid: DTXSID3045564
formula: C20H23N7O7
inchikey: VVIAGPKUTFNRDU-QWHCGFSZSA-N
norman_susdat_id: NS00003306
pubchem_cid: 3033683
smiles: Nc1nc(=O)c2N(C=O)[C@@H](CNc3ccc(cc3)C(=O)N[C@H](CCC(O)=O)C(O)=O)CNc2[nH]1
inchi:
InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13+/m0/s1


cas: 80440-11-5
formula: C23H24N4O7
inchikey: UKCLNQPDZZWTMI-UHFFFAOYSA-N
norman_susdat_id: NS00060257
pubchem_cid: NA
smiles: N#CC=1C(=O)N(C(O)=C(N=NC2=CC=C(C=C2)C(=O)OCCOCC=C)C1C)CC(=O)OCC
name:
Ethyl 5-[[4-[[2-(allyloxy)ethoxy]carbonyl]phenyl]azo]-3-cyano-6-hydroxy-4-methyl-2-oxo-2H-pyridine-1-acetate

inchi:
InChI=1/C23H24N4O7/c1-4-10-32-11-12-34-23(31)16-6-8-17(9-7-16)25-26-20-15(3)18(13-24)21(29)27(22(20)30)14-19(28)33-5-2/h4,6-9,30H,1,5,10-12,14H2,2-3H3


name: Euphornin
cas: 80454-47-3
chemspiderid: 6440619
formula: C33H44O9
inchikey: BRVXVMOWTHQKHC-NHTJSLHDSA-N
norman_susdat_id: NS00093862
pubchem_cid: 4944876
smiles:
C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)/C=C([C@@H](C[C@H](C(/C=C[C@@H]([C@@H]2OC(=O)C)C)(C)C)OC(=O)C)OC(=O)C)/C)O


name: a-tert-butyl-a-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-1-ethanol
cas: 80456-55-9
dtxsid: DTXSID201001251
formula: C15H20ClN3O2
inchikey: OCQPZTCGZAFWSG-UHFFFAOYSA-N
norman_susdat_id: NS00061936
pubchem_cid: 123676
smiles: ClC1=CC=C(OCC(O)(CN2N=CN=C2)C(C)(C)C)C=C1
inchi:
InChI=1/C15H20ClN3O2/c1-14(2,3)15(20,8-19-11-17-10-18-19)9-21-13-6-4-12(16)5-7-13/h4-7,10-11,20H,8-9H2,1-3H3


name: O-Desmethyltramadol
cas: 80456-81-1
chebiid: CHEBI:165221
formula: C15H23NO2
inchikey: UWJUQVWARXYRCG-HIFRSBDPSA-N
norman_susdat_id: NS00101143
smiles: CN(C)C[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)O)O
inchi:
InChI=1S/C15H23NO2/c1-16(2)11-13-6-3-4-9-15(13,18)12-7-5-8-14(17)10-12/h5,7-8,10,13,17-18H,3-4,6,9,11H2,1-2H3/t13-,15+/m1/s1


name: Hexahydro-1,3,5-tris(2,2,6,6-tetramethyl-4-piperidyl)-1,3,5-triazine
cas: 80458-17-9
dtxsid: DTXSID601001253
formula: C30H60N6
inchikey: XHQJBVUCGLYKNR-UHFFFAOYSA-N
norman_susdat_id: NS00061961
pubchem_cid: 547437
smiles: N1C(C)(C)CC(N2CN(CN(C2)C3CC(NC(C)(C)C3)(C)C)C4CC(NC(C)(C)C4)(C)C)CC1(C)C
inchi:
InChI=1/C30H60N6/c1-25(2)13-22(14-26(3,4)31-25)34-19-35(23-15-27(5,6)32-28(7,8)16-23)21-36(20-34)24-17-29(9,10)33-30(11,12)18-24/h22-24,31-33H,13-21H2,1-12H3


cas: 80459-24-1
dtxsid: DTXSID00895559
formula: C15H6F25IO
inchikey: ZEYGPNNBXJHOQZ-UHFFFAOYSA-N
norman_susdat_id: NS00108984
smiles: OCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
name:
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-Pentacosafluoro-2-iodopentadecan-1-ol

inchi:
InChI=1/C15H6F25IO/c16-4(17,1-3(41)2-42)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)12(32,33)13(34,35)14(36,37)15(38,39)40/h3,42H,1-2H2


cas: 80462-92-6
formula: C23H31ClN6O9
inchikey: ZETKQWGXWDYFDO-UHFFFAOYSA-N
norman_susdat_id: NS00061962
pubchem_cid: 3018941
smiles: O=C(NC=1C=C(C(OCCOC)=CC1N=NC2=C(Cl)C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])N(CCOC)CCOC)C
name:
N-[5-[bis(2-methoxyethyl)amino]-2-[(2-chloro-4,6-dinitrophenyl)azo]-4-(2-methoxyethoxy)phenyl]acetamide

inchi:
InChI=1/C23H29ClN6O9/c1-15(31)25-18-13-20(28(5-7-36-2)6-8-37-3)22(39-10-9-38-4)14-19(18)26-27-23-17(24)11-16(29(32)33)12-21(23)30(34)35/h11-14H,5-10H2,1-4H3,(H,25,31)


cas: 80464-74-0
dtxsid: DTXSID30897309
formula: C42H42F21O6Yb
inchikey: CGQGCFJFDNPWAI-UHFFFAOYSA-N
norman_susdat_id: NS00110152
name:
Ytterbium, tris[3-[2,2,3,3,4,4,4-heptafluoro-1-(oxo-βO)butyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-onato-βO]-

inchi:
InChI=1S/3C14H14F7O2.Yb/c3*1-10(2)6-4-5-11(10,3)8(22)7(6)9(23)12(15,16)13(17,18)14(19,20)21;/h3*6H,4-5H2,1-3H3;/q3*-1;+3

smiles:
[Yb+3].CC1(C)C2CCC1(C)C(=O)[C-]2C(=O)C(F)(F)C(F)(F)C(F)(F)F.CC1(C)C2CCC1(C)C(=O)[C-]2C(=O)C(F)(F)C(F)(F)C(F)(F)F.CC1(C)C2CCC1(C)C(=O)[C-]2C(=O)C(F)(F)C(F)(F)C(F)(F)F


name: Fluticasone propionate
cas: 80474-14-2
chemspiderid: 49297
dtxsid: DTXSID8045511
formula: C25H31F3O5S1
inchikey: WMWTYOKRWGGJOA-ZHLGSTKJSA-N
norman_susdat_id: NS00005139
pubchem_cid: 54580
smiles: CCC(=O)O[C@@]1([C@H](C)C[C@H]2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)SCF
inchi:
InChI=1S/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16?,18+,19+,22+,23+,24+,25+/m1/s1


name: N,N-Dimethyl-3-((perfluorohexyl)ethylsulfonyl)aminopropanamine N-oxide
cas: 80475-32-7
chemspiderid: 138466
dtxsid: DTXSID80880983
formula: C13H17F13N2O3S1
inchikey: ZGDDJHNBVBPNDL-UHFFFAOYSA-N
norman_susdat_id: NS00014253
pubchem_cid: NA
smiles: CN(C)CCC[NH+]([O-])[S](=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C13H17F13N2O3S/c1-27(2)5-3-6-28(29)32(30,31)7-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h28H,3-7H2,1-2H3


name: 1,3-bis(1-methyl-2-pyrrolidinyl)acetone, compound with picric acid (1:2)
cas: 80484-34-0
dtxsid: DTXSID501001274
formula: C6H6N3O7
inchikey: LBIDCMMPFWFNQI-UHFFFAOYSA-N
norman_susdat_id: NS00060326
pubchem_cid: 44153500
inchi:
InChI=1/C13H24N2O.2C6H3N3O7/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2;2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h11-12H,3-10H2,1-2H3;2*1-2,10H

smiles:
O=C(CC1N(C)CCC1)CC2N(C)CCC2.O=[N+]([O-])C=1C=C(C(O)=C(C1)[N+](=O)[O-])[N+](=O)[O-].O=[N+]([O-])C=1C=C(C(O)=C(C1)[N+](=O)[O-])[N+](=O)[O-]


name: N,N'-dibutylpiperazine-1,4-dithiocarboxamide
cas: 80490-80-8
formula: C14H28N4S2
inchikey: KDEPUXJLUAVPAH-UHFFFAOYSA-N
norman_susdat_id: NS00060934
pubchem_cid: 7942508
smiles: S=C(NCCCC)N1CCN(C(=S)NCCCC)CC1
inchi:
InChI=1/C14H28N4S2/c1-3-5-7-15-13(19)17-9-11-18(12-10-17)14(20)16-8-6-4-2/h3-12H2,1-2H3,(H,15,19)(H,16,20)


name: Resin acids and Rosin acids, esters with pentaerythritol
cas: 8050-26-8
chemspiderid: NA
dtxsid: DTXSID7027704
formula: C25H34O2
inchikey: KFQMNUPIUPNWIH-UHFFFAOYSA-N
norman_susdat_id: NS00008314
pubchem_cid: NA
smiles: CC(C)C1=CC2=CCC3C(C)(CCCC33C(=O)OCC45CC3(C4)C5)C2CC1
inchi:
InChI=1S/C25H34O2/c1-16(2)17-5-7-19-18(11-17)6-8-20-22(19,3)9-4-10-25(20)21(26)27-15-23-12-24(25,13-23)14-23/h6,11,16,19-20H,4-5,7-10,12-15H2,1-3H3


name: Disodium tetrahydrogen [nitrilotris(methylene)]trisphosphonate
cas: 805-36-6
formula: C3H12NO9P3.2Na
inchikey: RZUKJGSTAHDNMV-UHFFFAOYSA-H
norman_susdat_id: NS00082659
smiles: [Na+].[Na+].[O-]P(=O)([O-])CN(CP(=O)([O-])[O-])CP(=O)([O-])[O-]
inchi:
InChI=1/C3H12NO9P3.2Na/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13;;/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13);;/q;2*+1/p-6


name: Ethyl N-(benzoyloxy)laurimidate
cas: 80538-43-8
formula: C21H33NO3
inchikey: XYESDUBQSHLTPD-UHFFFAOYSA-N
norman_susdat_id: NS00060808
pubchem_cid: 54494659
smiles: O=C(ON=C(OCC)CCCCCCCCCCC)C=1C=CC=CC1
inchi:
InChI=1/C21H33NO3/c1-3-5-6-7-8-9-10-11-15-18-20(24-4-2)22-25-21(23)19-16-13-12-14-17-19/h12-14,16-17H,3-11,15,18H2,1-2H3


name: Balsalazide
cas: 80573-04-2
chebiid: CHEBI:267413
chemspiderid: 4514926
dtxsid: DTXSID7040653
formula: C17H15N3O6
inchikey: IPOKCKJONYRRHP-FMQUCBEESA-N
norman_susdat_id: NS00038077
pubchem_cid: NA
smiles: OC(=O)CCNC(=O)c1ccc(cc1)/N=N/c1cc(C(=O)O)c(O)cc1
inchi:
InChI=1S/C17H15N3O6/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26)/b20-19+


cas: 80573-11-1
formula: C28H20ClF2N7O10S3
inchikey: IVGYQZLICVKXEQ-UHFFFAOYSA-K
norman_susdat_id: NS00060328
pubchem_cid: 11970669
name:
Trisodium 7-[[4-[[4-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]phenyl]azo]-5-methoxy-2-methylphenyl]azo]naphthalene-1,3,5-trisulphonate

inchi:
InChI=1/C28H20ClF2N7O10S3.3Na/c1-13-7-21(38-35-15-5-3-14(4-6-15)32-27-25(29)26(30)33-28(31)34-27)22(48-2)12-20(13)37-36-16-8-18-19(23(9-16)50(42,43)44)10-17(49(39,40)41)11-24(18)51(45,46)47;;;/h3-12H,1-2H3,(H,32,33,34)(H,39,40,41)(H,42,43,44)(H,45,46,47);;;/q;3*+1/p-3

smiles:
[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=2C(=CC(N=NC=3C=C(OC)C(N=NC4=CC=C(C=C4)NC=5N=C(F)N=C(F)C5Cl)=CC3C)=CC2S(=O)(=O)[O-])C(=C1)S(=O)(=O)[O-]


cas: 80584-86-7
formula: C102H134O25P8
inchikey: QIXJNYCJUDMTME-UHFFFAOYSA-N
norman_susdat_id: NS00066779
pubchem_cid: 87459307
name:
Oxybispropylenebis[(1,5,9,13,17,21-hexamethyl-7,15,23,23-tetraphenoxy-3,6,8,11,14,16,19,22-octaoxa-7,15,23-triphosphatricos-1-yl)(phenyl)phosphine]

inchi:
InChI=1/C102H134O25P8/c1-79(110-130(120-93-45-25-15-26-46-93)112-83(5)69-105-71-85(7)118-134(124-97-53-33-19-34-54-97)125-98-55-35-20-36-56-98)65-103-67-81(3)114-132(122-95-49-29-17-30-50-95)116-87(9)73-107-75-91(13)128(101-61-41-23-42-62-101)77-89(11)109-90(12)78-129(102-63-43-24-44-64-102)92(14)76-108-74-88(10)117-133(123-96-51-31-18-32-52-96)115-82(4)68-104-66-80(2)111-131(121-94-47-27-16-28-48-94)113-84(6)70-106-72-86(8)119-135(126-99-57-37-21-38-58-99)127-100-59-39-22-40-60-100/h15-64,79-92H,65-78H2,1-14H3

smiles:
O(C=1C=CC=CC1)P(OC=2C=CC=CC2)OC(C)COCC(OP(OC=3C=CC=CC3)OC(C)COCC(OP(OC=4C=CC=CC4)OC(C)COCC(P(C=5C=CC=CC5)CC(OC(C)CP(C=6C=CC=CC6)C(C)COCC(OP(OC=7C=CC=CC7)OC(C)COCC(OP(OC=8C=CC=CC8)OC(C)COCC(OP(OC=9C=CC=CC9)OC=%10C=CC=CC%10)C)C)C)C)C)C)C


name: 6,6',6''-(1,3,5-Triazine-2,4,6-triyltriazanediyl)trihexanoic acid
cas: 80584-91-4
chemspiderid: 151993
dtxsid: DTXSID9072868
formula: C21H36N6O6
inchikey: BKKWPPMEXIXECW-UHFFFAOYSA-N
norman_susdat_id: NS00019498
pubchem_cid: 174218
smiles: OC(=O)CCCCCNc1nc(NCCCCCC(=O)O)nc(NCCCCCC(=O)O)n1
inchi:
InChI=1S/C21H36N6O6/c28-16(29)10-4-1-7-13-22-19-25-20(23-14-8-2-5-11-17(30)31)27-21(26-19)24-15-9-3-6-12-18(32)33/h1-15H2,(H,28,29)(H,30,31)(H,32,33)(H3,22,23,24,25,26,27)


name: N,N-bis(2-ethylhexyl)-5-methyl-1H-benzotriazole-1-methylamine
cas: 80595-74-0
chemspiderid: 10144054
formula: C24H42N4
inchikey: KPYHSKSQWKIIHY-UHFFFAOYSA-N
norman_susdat_id: NS00019474
pubchem_cid: 11970671
smiles: CCCCC(CC)CN(CC(CC)CCCC)Cn1nnc2c1ccc(C)c2
inchi:
InChI=1S/C24H42N4/c1-6-10-12-21(8-3)17-27(18-22(9-4)13-11-7-2)19-28-24-15-14-20(5)16-23(24)25-26-28/h14-16,21-22H,6-13,17-19H2,1-5H3/t21-,22-/m1/s1


name: Lignosulfonic acid, calcium salt
cas: 8061-52-7
chemspiderid: 23108
dtxsid: DTXSID7029297
formula: C20H26O10S2
inchikey: FOGYNLXERPKEGN-UHFFFAOYSA-N
norman_susdat_id: NS00013424
pubchem_cid: 24712
smiles: [Ca++].COc1cccc(CC(C[S]([O-])(=O)=O)Oc2ccc(CCC[S]([O-])(=O)=O)cc2OC)c1O
inchi:
InChI=1S/C20H26O10S2.Ca/c1-28-18-7-3-6-15(20(18)21)12-16(13-32(25,26)27)30-17-9-8-14(11-19(17)29-2)5-4-10-31(22,23)24;/h3,6-9,11,16,21H,4-5,10,12-13H2,1-2H3,(H,22,23,24)(H,25,26,27);/q;+2/p-2


name: Sodium 3-(methyl(3-(((tridecafluorohexyl)sulphonyl)amino)propyl)amino)propanesulphonate
cas: 80621-17-6
chemspiderid: 2286353
dtxsid: DTXSID40880984
formula: C13H17F13N2O5S2
inchikey: IPXGZIINYLGNBN-UHFFFAOYSA-M
norman_susdat_id: NS00019250
pubchem_cid: 23662461
smiles: [Na+].[H]N(CCCN(C)CCCS([O-])(=O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C13H17F13N2O5S2/c1-28(6-3-7-34(29,30)31)5-2-4-27-35(32,33)13(25,26)11(20,21)9(16,17)8(14,15)10(18,19)12(22,23)24/h27H,2-7H2,1H3,(H,29,30,31)


cas: 80621-81-4
dtxsid: DTXSID10861028
formula: C43H51N3O11
inchikey: NZCRJKRKKOLAOJ-IIBMFGDOSA-N
norman_susdat_id: NS00073686
pubchem_cid: 72111
name:
2,15,17,36-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,30-octamethyl-6,23-dioxo-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.1?,?.0?,³?.0²?,³?.0²?,³²]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaen-13-yl acetate

inchi:
InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1

smiles:
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C


name: Ethyl (3aa,4ÃŸ, 7ÃŸ,7aa)-Octahydro-4,7-methano-3aH-indene-3a-carboxylate.
cas: 80623-07-0
chemspiderid: 138472
formula: C13H20O2
inchikey: MGQPKOBPXHENPO-UHFFFAOYSA-N
norman_susdat_id: NS00012441
pubchem_cid: 14833045
smiles: CCOC(=O)[C@@]12CCC[C@@H]1[C@H]3CC[C@@H]2C3
inchi:
InChI=1S/C13H20O2/c1-2-15-12(14)13-7-3-4-11(13)9-5-6-10(13)8-9/h9-11H,2-8H2,1H3/t9-,10+,11+,13+/m0/s1


name: 5-(aminosulphonyl)-N-[(1-ethyl-2-pyrrolidinyl)methyl]-2,3-dimethoxybenzamide
cas: 80623-13-8
dtxsid: DTXSID001001348
formula: C16H25N3O5S
inchikey: VTFRBNGFKHGVAV-UHFFFAOYSA-N
norman_susdat_id: NS00061478
pubchem_cid: 3018949
smiles: O=C(NCC1N(CC)CCC1)C2=CC(=CC(OC)=C2OC)S(=O)(=O)N
inchi:
InChI=1/C16H25N3O5S/c1-4-19-7-5-6-11(19)10-18-16(20)13-8-12(25(17,21)22)9-14(23-2)15(13)24-3/h8-9,11H,4-7,10H2,1-3H3,(H,18,20)(H2,17,21,22)


name: 1,e-8,z-10-pentadecatriene
cas: 80625-32-7
dtxsid: DTXSID80880665
formula: C15H26
inchikey: SZGNXMMUSNTCPE-OCSPJGFWSA-N
norman_susdat_id: NS00096339
smiles: CCCCC=C/C=C/CCCCCC=C
inchi:
InChI=1S/C15H26/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3,10,12,14-15H,1,4-9,11,13H2,2H3/b12-10-,15-14+


name: 1,e-11,z-13-octadecatriene
cas: 80625-36-1
dtxsid: DTXSID00880667
formula: C18H32
inchikey: XWCKCHRCDXCUHK-OMGSKEOWSA-N
norman_susdat_id: NS00096353
smiles: CCCCC=C/C=C/CCCCCCCCC=C
inchi:
InChI=1S/C18H32/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3,10,12,14,16H,1,4-9,11,13,15,17-18H2,2H3/b12-10-,16-14+


name: Kanamycin
cas: 8063-07-8
chemspiderid: 792
dtxsid: DTXSID2041171
formula: C18H36N4O11
inchikey: SBUJHOSQTJFQJX-UHFFFAOYSA-N
norman_susdat_id: NS00004957
pubchem_cid: 815
smiles: NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O
inchi:
InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2


name: 10-Acetyl-2-propionyl-10H-phenothiazine
cas: 80632-54-8
chemspiderid: 2286356
dtxsid: DTXSID00230446
formula: C17H15N1O2S1
inchikey: JWKIQDFPIATNFP-UHFFFAOYSA-N
norman_susdat_id: NS00038078
pubchem_cid: 3018950
smiles: CCC(=O)c1cc2c(Sc3c(cccc3)N2C(=O)C)cc1
inchi:
InChI=1S/C17H15NO2S/c1-3-15(20)12-8-9-17-14(10-12)18(11(2)19)13-6-4-5-7-16(13)21-17/h4-10H,3H2,1-2H3


name: Demeton
cas: 8065-48-3
dtxsid: DTXSID5022306
formula: (C2H5O)2PS.OCH2CH2SC2H5and (C2H5O)2PO.SCH2CH2SC2H5
inchikey: FAXIJTUDSBIMHY-UHFFFAOYSA-N
norman_susdat_id: NS00099561
eea_notation: CAS_8065-48-3
inchi:
InChI=1S/2C8H19O3PS2/c1-4-10-12(9,11-5-2)14-8-7-13-6-3;1-4-9-12(13,10-5-2)11-7-8-14-6-3/h2*4-8H2,1-3H3


cas: 8066-07-7
formula: C15H22O3
inchi: InChI=1/C15H22O3/c1-11(6-8-16)5-7-15-13(2,3)9-12(17)10-14(15,4)18-15/h5-8,12,17H,9-10H2,1-4H3
inchikey: ZTALKMXOHWQNIA-UHFFFAOYSA-N
norman_susdat_id: NS00044417
pubchem_cid: NA
smiles: O=CC=C(C=CC12OC2(C)CC(O)CC1(C)C)C
name:
[1S-[1a(2Z,4E),4a,6a]]-5-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl)-3-methylpenta-2,4-dienal


name: Fuziline
cas: 80665-72-1
chemspiderid: 138829
dtxsid: DTXSID601001403
formula: C24H39NO7
inchikey: FPECZWKKKKZPPP-UHFFFAOYSA-N
norman_susdat_id: NS00067921
pubchem_cid: 14163819
inchi:
InChI=1S/C24H39NO7/c1-5-25-9-22(10-30-2)7-6-13(26)23-12-8-11-16(27)14(12)24(29,21(28)17(11)31-3)15(20(23)25)18(32-4)19(22)23/h11-21,26-29H,5-10H2,1-4H3


cas: 80666-03-1
dtxsid: DTXSID301001404
formula: C22H25NO7
inchikey: TZNFGVJRQISOHK-UHFFFAOYSA-N
norman_susdat_id: NS00062516
pubchem_cid: 4294226
smiles: OC1OC(C2=CC=C(OC)C(OC)=C21)C3C4=C(OC)C=5OCOC5C=C4CCN3C
name:
1,3-dihydro-6,7-dimethoxy-3-(5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)isobenzofuran-1-ol

inchi:
InChI=1/C22H25NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18,22,24H,7-8,10H2,1-4H3


name: Butanamide, 2-[2-(2-methoxy-5-nitrophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxo-
cas: 80675-49-6
chemspiderid: 23353209
formula: C18H18N4O6
inchikey: OQWQAIRBZGBTBN-UHFFFAOYSA-N
norman_susdat_id: NS00010130
pubchem_cid: 102295954
smiles: COc1ccccc1NC(=O)C(N=Nc1cc(ccc1OC)[N+]([O-])=O)C(C)=O
inchi:
InChI=1S/C18H18N4O6/c1-11(23)17(18(24)19-13-6-4-5-7-15(13)27-2)21-20-14-10-12(22(25)26)8-9-16(14)28-3/h4-10,17H,1-3H3,(H,19,24)


name: 3,9-Bis(2,6-di-tert-butyl-4-methylphenoxy)-1,5,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
cas: 80693-00-1
chemspiderid: 2837163
dtxsid: DTXSID9052553
formula: C35H54O6P2
inchikey: SSADPHQCUURWSW-UHFFFAOYSA-N
norman_susdat_id: NS00003233
pubchem_cid: 3601357
smiles: Cc1cc(c(OP2OCC3(CO2)COP(Oc2c(cc(C)cc2C(C)(C)C)C(C)(C)C)OC3)c(c1)C(C)(C)C)C(C)(C)C
inchi:
InChI=1S/C35H54O6P2/c1-23-15-25(31(3,4)5)29(26(16-23)32(6,7)8)40-42-36-19-35(20-37-42)21-38-43(39-22-35)41-30-27(33(9,10)11)17-24(2)18-28(30)34(12,13)14/h15-18H,19-22H2,1-14H3


name: 1,3-dimethyl-1,1,3,3-tetraphenyldisiloxane
cas: 807-28-3
dtxsid: DTXSID7061144
formula: C26H26OSi2
inchikey: RFGGTTPASBFBTB-UHFFFAOYSA-N
norman_susdat_id: NS00042283
pubchem_cid: 13121
smiles: O([Si](C=1C=CC=CC1)(C=2C=CC=CC2)C)[Si](C=3C=CC=CC3)(C=4C=CC=CC4)C
inchi:
InChI=1/C26H26OSi2/c1-28(23-15-7-3-8-16-23,24-17-9-4-10-18-24)27-29(2,25-19-11-5-12-20-25)26-21-13-6-14-22-26/h3-22H,1-2H3


name: Aceperone
cas: 807-31-8
chemspiderid: 12570
dtxsid: DTXSID30230510
formula: C24H29F1N2O2
inchikey: VDGZERMDPAAZEJ-UHFFFAOYSA-N
norman_susdat_id: NS00003312
pubchem_cid: 13122
smiles: CC(=O)NCC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccccc1
inchi:
InChI=1S/C24H29FN2O2/c1-19(28)26-18-24(21-6-3-2-4-7-21)13-16-27(17-14-24)15-5-8-23(29)20-9-11-22(25)12-10-20/h2-4,6-7,9-12H,5,8,13-18H2,1H3,(H,26,28)


name: 6-a,9-a-difluoro-11-ß,16-a,17-a,21-tetrahydroxypregna-1,4-diene-3,20-dione
cas: 807-38-5
chebiid: CHEBI:5108
formula: C21H26F2O6
inchikey: UUOUOERPONYGOS-CLCRDYEYSA-N
norman_susdat_id: NS00041866
pubchem_cid: 91488
smiles: O=C1C=CC2(C(=C1)C(F)CC3C4CC(O)C(O)(C(=O)CO)C4(C)CC(O)C32F)C
inchi:
InChI=1/C21H26F2O6/c1-18-4-3-10(25)5-13(18)14(22)6-12-11-7-15(26)21(29,17(28)9-24)19(11,2)8-16(27)20(12,18)23/h3-5,11-12,14-16,24,26-27,29H,6-9H2,1-2H3


name: 1-dodecyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
cas: 80722-12-9
dtxsid: DTXSID001001443
formula: C23H35NO3
inchikey: DTUMBPIYQSQFQV-UHFFFAOYSA-N
norman_susdat_id: NS00061266
pubchem_cid: 3018956
smiles: O=C(O)C1CC(=O)N(CCCCCCCCCCCC)C1C=2C=CC=CC2
inchi:
InChI=1/C23H35NO3/c1-2-3-4-5-6-7-8-9-10-14-17-24-21(25)18-20(23(26)27)22(24)19-15-12-11-13-16-19/h11-13,15-16,20,22H,2-10,14,17-18H2,1H3,(H,26,27)


name: Bis[2-[2-(p-chlorophenoxy)-1-oxoethoxy]ethyl]methylammonium methanesulphonate
cas: 80723-12-2
dtxsid: DTXSID701001444
formula: C21H23Cl2NO6
inchikey: DWQYFAMXKBYGAA-UHFFFAOYSA-N
norman_susdat_id: NS00060866
pubchem_cid: 3066992
smiles: O=C(OCC[NH+](C)CCOC(=O)COC1=CC=C(Cl)C=C1)COC2=CC=C(Cl)C=C2.O=S(=O)([O-])C
inchi:
InChI=1/C21H23Cl2NO6.CH4O3S/c1-24(10-12-27-20(25)14-29-18-6-2-16(22)3-7-18)11-13-28-21(26)15-30-19-8-4-17(23)5-9-19;1-5(2,3)4/h2-9H,10-15H2,1H3;1H3,(H,2,3,4)


name: (2-Methyl-1H-indol-3-yl)(naphthalen-1-yl)methanone
cas: 80749-33-3
chemspiderid: 9953366
dtxsid: DTXSID70472432
formula: C20H15N1O1
inchikey: OTDPQVHIHSTMFS-UHFFFAOYSA-N
norman_susdat_id: NS00017362
pubchem_cid: 11778684
smiles: CC1=C(C2=CC=CC=C2N1)C(=O)C3=CC=CC4=CC=CC=C43
inchi:
InChI=1S/C20H15NO/c1-13-19(17-10-4-5-12-18(17)21-13)20(22)16-11-6-8-14-7-2-3-9-15(14)16/h2-12,21H,1H3


name: Cefbuperazone
cas: 8075-95-4
chebiid: CHEBI:135856
chemspiderid: 113142
formula: C22H29N9O9S2
inchikey: SMSRCGPDNDCXFR-CYWZMYCQSA-N
norman_susdat_id: NS00011572
pubchem_cid: 127527
smiles: CCN1CCN(C(=O)C1=O)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@]2([C@@H]3N(C2=O)C(=C(CS3)CSc4nnnn4C)C(=O)O)OC
inchi:
InChI=1S/C22H29N9O9S2/c1-5-29-6-7-30(16(35)15(29)34)20(39)23-12(10(2)32)14(33)24-22(40-4)18(38)31-13(17(36)37)11(8-41-19(22)31)9-42-21-25-26-27-28(21)3/h10,12,19,32H,5-9H2,1-4H3,(H,23,39)(H,24,33)(H,36,37)/t10-,12+,19+,22-/m0/s1


name: 6-Chloro-7,8-dihydroxy-3-allyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine
cas: 80751-65-1
chebiid: CHEBI:111172
dtxsid: DTXSID70894837
formula: C19H20ClNO2
inchikey: HJWHHQIVUHOBQN-UHFFFAOYSA-N
norman_susdat_id: NS00075506
smiles: OC1=CC2=C(CCN(CC=C)CC2C2=CC=CC=C2)C(Cl)=C1O
inchi:
InChI=1/C19H20ClNO2/c1-2-9-21-10-8-14-15(11-17(22)19(23)18(14)20)16(12-21)13-6-4-3-5-7-13/h2-7,11,16,22-23H,1,8-10,12H2


name: Bunazosin
cas: 80755-51-7
chebiid: CHEBI:135576
chemspiderid: 2378
dtxsid: DTXSID7022700
formula: C19H27N5O3
inchikey: RHLJLALHBZGAFM-UHFFFAOYSA-N
norman_susdat_id: NS00007723
pubchem_cid: 2472
smiles: CCCC(=O)N1CCCN(CC1)c1nc(N)c2cc(OC)c(OC)cc2n1
inchi:
InChI=1S/C19H27N5O3/c1-4-6-17(25)23-7-5-8-24(10-9-23)19-21-14-12-16(27-3)15(26-2)11-13(14)18(20)22-19/h11-12H,4-10H2,1-3H3,(H2,20,21,22)


name: S-benzothiazol-2-yl (Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)thioacetate
cas: 80756-85-0
formula: C13H10N4O2S3
inchikey: COFDRZLHVALCDU-YVLHZVERSA-N
norman_susdat_id: NS00061498
pubchem_cid: 5702580
smiles: O=C(SC1=NC=2C=CC=CC2S1)C(=NOC)C=3N=C(SC3)N
inchi:
InChI=1/C13H10N4O2S3/c1-19-17-10(8-6-20-12(14)15-8)11(18)22-13-16-7-4-2-3-5-9(7)21-13/h2-6H,1H3,(H2,14,15)


name: 1,4-Bis(3,4,5-trimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan
cas: 80780-43-4
formula: C24H30O8
inchikey: HRLFUIXSXUASEX-UHFFFAOYSA-N
norman_susdat_id: NS00097002
smiles: COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC
inchi:
InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3


cas: 80789-64-6
dtxsid: DTXSID001001524
formula: C20H4Cl16
inchikey: TYLICGTWUJQTQZ-UHFFFAOYSA-N
norman_susdat_id: NS00062519
pubchem_cid: 3506760
smiles: ClC=1C(Cl)=C(Cl)C2=C(C1Cl)C3C(C4C2C5(Cl)C(Cl)=C(Cl)C4(Cl)C5(Cl)Cl)C6(Cl)C(Cl)=C(Cl)C3(Cl)C6(Cl)Cl
name:
1,2,3,4,5,6,7,8,9,10,11,12,13,13,14,14-hexadecachloro-1,4,4a,4b,5,8,8a,12b-octahydro-1,4:5,8-dimethanotriphenylene

inchi:
InChI=1/C20H4Cl16/c21-7-1-2(8(22)10(24)9(7)23)4-6(18(32)14(28)12(26)16(4,30)20(18,35)36)5-3(1)15(29)11(25)13(27)17(5,31)19(15,33)34/h3-6H


cas: 80789-65-7
dtxsid: DTXSID701001525
formula: C20H7BrCl12
inchikey: PTMATSFDFVDHSL-UHFFFAOYSA-N
norman_susdat_id: NS00062520
pubchem_cid: 4102608
smiles: ClC1=C(Cl)C2(Cl)C3C(C4=CC=C(Br)C=C4C5C3C6(Cl)C(Cl)=C(Cl)C5(Cl)C6(Cl)Cl)C1(Cl)C2(Cl)Cl
name:
10-bromo-1,2,3,4,5,6,7,8,13,13,14,14-dodecachloro-1,4,4a,4b,5,8,8a,12b-octahydro-1,4:5,8-dimethanotriphenylene

inchi:
InChI=1/C20H7BrCl12/c21-4-1-2-5-6(3-4)8-10(18(29)14(25)12(23)16(8,27)20(18,32)33)9-7(5)15(26)11(22)13(24)17(9,28)19(15,30)31/h1-3,7-10H


name: Benzenamine, 4-(heptadecafluorooctyl)-N,N-dimethyl-
cas: 80791-09-9
dtxsid: DTXSID80449453
formula: C16H10F17N
inchikey: CSDRFIOFQKNRSL-UHFFFAOYSA-N
norman_susdat_id: NS00111584
smiles: CN(C)C1=CC=C(C=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C16H10F17N/c1-34(2)8-5-3-7(4-6-8)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h3-6H,1-2H3


name: Methyl 3-(heptadecafluorooctyl)benzoate
cas: 80791-11-3
dtxsid: DTXSID00512037
formula: C16H7F17O2
inchikey: CCESBRAIMMCXET-UHFFFAOYSA-N
norman_susdat_id: NS00108812
smiles: COC(=O)C1=CC(=CC=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C16H7F17O2/c1-35-8(34)6-3-2-4-7(5-6)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h2-5H,1H3


name: Methyl 4-(heptadecafluorooctyl)benzoate
cas: 80791-12-4
dtxsid: DTXSID60512038
formula: C16H7F17O2
inchikey: UOZJBVUVOFTXGP-UHFFFAOYSA-N
norman_susdat_id: NS00110886
smiles: COC(=O)C1=CC=C(C=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C16H7F17O2/c1-35-8(34)6-2-4-7(5-3-6)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h2-5H,1H3


name: 2-(Heptadecafluorooctyl)thiophene
cas: 80791-16-8
dtxsid: DTXSID40895972
formula: C12H3F17S
inchikey: JEHFODHLGGKHGC-UHFFFAOYSA-N
norman_susdat_id: NS00110405
smiles: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1cccs1
inchi:
InChI=1S/C12H3F17S/c13-5(14,4-2-1-3-30-4)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h1-3H


name: 3-ß-acetoxy-14-hydroxy-5-ß,14-ß-card-20(22)-enolide
cas: 808-19-5
dtxsid: DTXSID001001536
formula: C25H36O5
inchikey: WJOGTCZNZPHODB-UHFFFAOYSA-N
norman_susdat_id: NS00042298
pubchem_cid: 4522410
smiles: O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC(=O)C)CCC5(C)C4CCC23C
inchi:
InChI=1/C25H36O5/c1-15(26)30-18-6-9-23(2)17(13-18)4-5-21-20(23)7-10-24(3)19(8-11-25(21,24)28)16-12-22(27)29-14-16/h12,17-21,28H,4-11,13-14H2,1-3H3


name: Nicodicodine [INN:BAN:DCF]
cas: 808-24-2
chemspiderid: 4576612
dtxsid: DTXSID40230642
formula: C24H26N2O4
inchikey: GTGRMWCOZHEYRL-MJFIPZRTSA-N
norman_susdat_id: NS00038088
pubchem_cid: 5464304
smiles: COc1c2O[C@H]3[C@H](CC[C@H]4[C@H]5Cc(cc1)c2[C@@]34CCN5C)OC(=O)c1cnccc1
inchi:
InChI=1S/C24H26N2O4/c1-26-11-9-24-16-6-8-19(29-23(27)15-4-3-10-25-13-15)22(24)30-21-18(28-2)7-5-14(20(21)24)12-17(16)26/h3-5,7,10,13,16-17,19,22H,6,8-9,11-12H2,1-2H3/t16-,17+,19-,22-,24-/m0/s1


name: Sancycline
cas: 808-26-4
chebiid: CHEBI:135671
chemspiderid: 16736010
dtxsid: DTXSID5057836
formula: C21H22N2O7
inchikey: XDVCLKFLRAWGIT-ADOAZJKMSA-N
norman_susdat_id: NS00011902
pubchem_cid: NA
smiles: CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4cccc(c4C(=O)C3=C([C@@]2(C(=O)C(=C1O)C(=O)N)O)O)O
inchi:
InChI=1S/C21H22N2O7/c1-23(2)15-10-7-9-6-8-4-3-5-11(24)12(8)16(25)13(9)18(27)21(10,30)19(28)14(17(15)26)20(22)29/h3-5,9-10,15,24,26-27,30H,6-7H2,1-2H3,(H2,22,29)/t9-,10-,15-,21-/m0/s1


name: Desoxycorticosterone pivalate
cas: 808-48-0
chebiid: CHEBI:50782
chemspiderid: 12574
dtxsid: DTXSID8046036
formula: C26H38O4
inchikey: VVOIQBFMTVCINR-WWMZEODYSA-N
norman_susdat_id: NS00022807
pubchem_cid: 11876263
smiles: CC(C)(C)C(=O)OCC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
inchi:
InChI=1S/C26H38O4/c1-24(2,3)23(29)30-15-22(28)21-9-8-19-18-7-6-16-14-17(27)10-12-25(16,4)20(18)11-13-26(19,21)5/h14,18-21H,6-13,15H2,1-5H3/t18-,19-,20-,21+,25-,26+/m0/s1


name: Diethyl(2-(6-(2-phenylacetamido)penicillanoyloxy)ethyl)ammonium iodide
cas: 808-71-9
formula: C22H31N3O4S.HI
inchikey: XWRCFDRXQPRCCO-CAWFCDACSA-N
norman_susdat_id: NS00079718
smiles: [I-].CC[NH+](CC)CCOC(=O)[C@@H]1N2[C@H](SC1(C)C)C(NC(=O)Cc3ccccc3)C2=O
inchi:
InChI=1/C22H31N3O4S.HI/c1-5-24(6-2)12-13-29-21(28)18-22(3,4)30-20-17(19(27)25(18)20)23-16(26)14-15-10-8-7-9-11-15;/h7-11,17-18,20H,5-6,12-14H2,1-4H3,(H,23,26);1H


cas: 80804-88-2
dtxsid: DTXSID401001538
formula: C29H54ClN7O2
inchikey: YZIARINZNCQJKR-UHFFFAOYSA-N
norman_susdat_id: NS00061527
pubchem_cid: 11970672
smiles: ClC=1N=C(N=C(N1)N(CCCOC)C2CC(NC(C)(C)C2)(C)C)N(CCCOC)C3CC(NC(C)(C)C3)(C)C
name:
6-chloro-N,N'-bis(3-methoxypropyl)-N,N'-bis(2,2,6,6-tetramethyl-4-piperidyl)-1,3,5-triazine-2,4-diamine

inchi:
InChI=1/C29H54ClN7O2/c1-26(2)17-21(18-27(3,4)34-26)36(13-11-15-38-9)24-31-23(30)32-25(33-24)37(14-12-16-39-10)22-19-28(5,6)35-29(7,8)20-22/h21-22,34-35H,11-20H2,1-10H3


name: FG-4592
cas: 808118-40-3
chebiid: CHEBI:132774
chemspiderid: 9431690
dtxsid: DTXSID60230644
formula: C19H16N2O5
inchikey: YOZBGTLTNGAVFU-UHFFFAOYSA-N
norman_susdat_id: NS00018371
pubchem_cid: 11256664
smiles: CC1=NC(=C(C2=C1C=C(C=C2)OC3=CC=CC=C3)O)C(=O)NCC(=O)O
inchi:
InChI=1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23)


name: Strontium 4-[(5-chloro-4-methyl-2-sulphonatophenyl)azo]-1-hydroxy-2-naphthoate (1:1)
cas: 80822-73-7
formula: C18H13ClN2O6S.Sr
inchikey: QHSYJINFCCJZTE-UHFFFAOYSA-L
norman_susdat_id: NS00091193
smiles: [SrH2].Cc1cc(c(cc1Cl)N=Nc3cc(C([O-])=O)c(O)c2ccccc23)S([O-])(=O)=O
inchi:
InChI=1/C18H13ClN2O6S.Sr.2H/c1-9-6-16(28(25,26)27)15(8-13(9)19)21-20-14-7-12(18(23)24)17(22)11-5-3-2-4-10(11)14;;;/h2-8,22H,1H3,(H,23,24)(H,25,26,27);;;/q;+2;;/p-2/rC18H13ClN2O6S.H2Sr/c1-9-6-16(28(25,26)27)15(8-13(9)19)21-20-14-7-12(18(23)24)17(22)11-5-3-2-4-10(11)14;/h2-8,22H,1H3,(H,23,24)(H,25,26,27);1H2/q;+2/p-2


name: Bis(1-ethyl-1,2,3,4-tetrahydroquinolin-6-yl) ketone
cas: 80822-78-2
dtxsid: DTXSID101001541
formula: C23H28N2O
inchikey: SXTAHUUIDOMSPN-UHFFFAOYSA-N
norman_susdat_id: NS00061329
pubchem_cid: 3018962
smiles: O=C(C1=CC=C2C(=C1)CCCN2CC)C3=CC=C4C(=C3)CCCN4CC
inchi:
InChI=1/C23H28N2O/c1-3-24-13-5-7-17-15-19(9-11-21(17)24)23(26)20-10-12-22-18(16-20)8-6-14-25(22)4-2/h9-12,15-16H,3-8,13-14H2,1-2H3


name: Barium 4-[(5-chloro-4-methyl-2-sulphonatophenyl)azo]-1-hydroxy-2-naphthoate
cas: 80822-79-3
formula: C18H13ClN2O6S.Ba
inchikey: MZSIIPLGVDMEFJ-UHFFFAOYSA-L
norman_susdat_id: NS00090658
smiles: [Ba+2].Cc1cc(c(cc1Cl)N=Nc3cc(C([O-])=O)c(O)c2ccccc23)S([O-])(=O)=O
inchi:
InChI=1/C18H13ClN2O6S.Ba/c1-9-6-16(28(25,26)27)15(8-13(9)19)21-20-14-7-12(18(23)24)17(22)11-5-3-2-4-10(11)14;/h2-8,22H,1H3,(H,23,24)(H,25,26,27);/q;+2/p-2


name: 5-amino-2-dodecylbenzenesulphonic acid
cas: 80822-87-3
dtxsid: DTXSID801001542
formula: C18H31NO3S
inchikey: BGUREQRVHBTMGK-UHFFFAOYSA-N
norman_susdat_id: NS00060896
pubchem_cid: 3018963
smiles: O=S(=O)(O)C1=CC(N)=CC=C1CCCCCCCCCCCC
inchi:
InChI=1/C18H31NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-17(19)15-18(16)23(20,21)22/h13-15H,2-12,19H2,1H3,(H,20,21,22)


name: (1-methyl-3-piperidinyl)methyl (4-chlorophenoxy)acetate hydrochloride
cas: 80842-08-6
formula: C15H20ClNO3
inchikey: JHJOZTMFSDMYCE-UHFFFAOYSA-N
norman_susdat_id: NS00062570
pubchem_cid: 54673
smiles: Cl.O=C(OCC1CN(C)CCC1)COC2=CC=C(Cl)C=C2
inchi:
InChI=1/C15H20ClNO3.ClH/c1-17-8-2-3-12(9-17)10-20-15(18)11-19-14-6-4-13(16)5-7-14;/h4-7,12H,2-3,8-11H2,1H3;1H


name: Etofenprox
cas: 80844-07-1
chebiid: CHEBI:39348
chemspiderid: 64377
dtxsid: DTXSID9032610
formula: C25H28O3
inchikey: YREQHYQNNWYQCJ-UHFFFAOYSA-N
norman_susdat_id: NS00002113
pubchem_cid: 71245
smiles: CCOc1ccc(cc1)C(C)(C)COCc1cccc(Oc2ccccc2)c1
eea_notation: CAS_80844-07-1
inchi:
InChI=1S/C25H28O3/c1-4-27-22-15-13-21(14-16-22)25(2,3)19-26-18-20-9-8-12-24(17-20)28-23-10-6-5-7-11-23/h5-17H,4,18-19H2,1-3H3


cas: 80860-82-8
formula: C11H14BrN2O8P
inchikey: LKWCVKAHHUJPQO-PIXDULNESA-N
norman_susdat_id: NS00070754
pubchem_cid: 6505368
smiles: O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1/C=C/Br
name:
({5-[5-(2-bromoethenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl]-3-hydroxyoxolan-2-yl}methoxy)phosphonic acid

inchi:
InChI=1S/C11H14BrN2O8P/c12-2-1-6-4-14(11(17)13-10(6)16)9-3-7(15)8(22-9)5-21-23(18,19)20/h1-2,4,7-9,15H,3,5H2,(H,13,16,17)(H2,18,19,20)/b2-1+/t7-,8+,9+/m0/s1


name: Alitame
cas: 80863-62-3
chemspiderid: 58297
dtxsid: DTXSID1035028
formula: C14H25N3O4S1
inchikey: IVBOUFAWPCPFTQ-SFYZADRCSA-N
norman_susdat_id: NS00000076
pubchem_cid: 38988609
smiles: C[C@H](C(=O)NC1C(SC1(C)C)(C)C)NC(=O)[C@H](CC(=O)O)N
inchi:
InChI=1S/C14H25N3O4S/c1-7(16-11(21)8(15)6-9(18)19)10(20)17-12-13(2,3)22-14(12,4)5/h7-8,12H,6,15H2,1-5H3,(H,16,21)(H,17,20)(H,18,19)/t7-,8+/m1/s1


name: 4-(2-carboxybenzoyl)benzenebutyric acid
cas: 80866-86-0
dtxsid: DTXSID301001597
formula: C18H16O5
inchikey: PBCSZTCIOAKNOF-UHFFFAOYSA-N
norman_susdat_id: NS00061528
pubchem_cid: 3008366
smiles: O=C(O)C=1C=CC=CC1C(=O)C2=CC=C(C=C2)CCCC(=O)O
inchi:
InChI=1/C18H16O5/c19-16(20)7-3-4-12-8-10-13(11-9-12)17(21)14-5-1-2-6-15(14)18(22)23/h1-2,5-6,8-11H,3-4,7H2,(H,19,20)(H,22,23)


cas: 80867-04-5
formula: C34H45NO3
inchikey: PIGOZIWDRXVYIB-UHFFFAOYSA-N
norman_susdat_id: NS00061334
pubchem_cid: 57353671
smiles: O=C1C2=CC(OCCCCCC)=C(OCCCCCC)C=C2CC1=CC=3C=C4C5=C(C3)CCCN5CCC4
name:
5,6-bis(hexyloxy)-2,3-dihydro-2-[(2,3,6,7-tetrahydro-1H,5H-benzo[ij]quinolizin-9-yl)methylene]-1H-inden-1-one

inchi:
InChI=1/C34H45NO3/c1-3-5-7-9-17-37-31-23-28-22-29(34(36)30(28)24-32(31)38-18-10-8-6-4-2)21-25-19-26-13-11-15-35-16-12-14-27(20-25)33(26)35/h19-21,23-24H,3-18,22H2,1-2H3


name: 5,6-dimethoxy-2-[(2,3,6,7-tetrahydro-1H,5H-benzo[ij]quinolizin-9-yl)methylene]indan-1-one
cas: 80867-05-6
formula: C24H25NO3
inchikey: GSOCDMAUTVCVSM-UHFFFAOYSA-N
norman_susdat_id: NS00061548
pubchem_cid: 57325208
smiles: O=C1C2=CC(OC)=C(OC)C=C2CC1=CC=3C=C4C5=C(C3)CCCN5CCC4
inchi:
InChI=1/C24H25NO3/c1-27-21-13-18-12-19(24(26)20(18)14-22(21)28-2)11-15-9-16-5-3-7-25-8-4-6-17(10-15)23(16)25/h9-11,13-14H,3-8,12H2,1-2H3


name: 2-[(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)ethylidene]-5-methoxyindan-1-one
cas: 80867-06-7
formula: C23H23NO2
inchikey: ZPOYEVJBRHNQGP-UHFFFAOYSA-N
norman_susdat_id: NS00061335
pubchem_cid: 3018966
smiles: O=C1C2=CC=C(OC)C=C2CC1=CC=C3N(C=4C=CC=CC4C3(C)C)C
inchi:
InChI=1/C23H23NO2/c1-23(2)19-7-5-6-8-20(19)24(3)21(23)12-9-15-13-16-14-17(26-4)10-11-18(16)22(15)25/h5-12,14H,13H2,1-4H3


name: (4-methylphenyl)methyl 3-fluoro-4-{[(pyrimidin-2-yl)amino]methyl}piperidine-1-carboxylate
cas: 808732-98-1
formula: C19H23FN4O2
inchikey: RECBFDWSXWAXHY-IAGOWNOFSA-N
norman_susdat_id: NS00070336
pubchem_cid: 11394238
smiles: Cc1ccc(COC(=O)N2CC[C@H](CNc3ncccn3)[C@H](F)C2)cc1
inchi:
InChI=1S/C19H23FN4O2/c1-14-3-5-15(6-4-14)13-26-19(25)24-10-7-16(17(20)12-24)11-23-18-21-8-2-9-22-18/h2-6,8-9,16-17H,7,10-13H2,1H3,(H,21,22,23)/t16-,17-/m1/s1


name: 1,1,1,2,2,3,3,4,4-Nonafluorotetracosane
cas: 808758-67-0
dtxsid: DTXSID10840257
formula: C24H41F9
inchikey: URQWBWDZOCEUFQ-UHFFFAOYSA-N
norman_susdat_id: NS00109208
smiles: CCCCCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C24H41F9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(25,26)22(27,28)23(29,30)24(31,32)33/h2-20H2,1H3


cas: 80879-54-5
dtxsid: DTXSID70105117
norman_susdat_id: NS00111198
name:
1,3-Dioxolane, 2-(difluoromethylene)-4,4,5-trifluoro-5-(trifluoromethyl)-, polymer with 1,1-difluoroethene


name: 4,5-bis(hexyloxy)-2-nitrobenzaldehyde
cas: 80879-55-6
dtxsid: DTXSID501001612
formula: C19H30NO5
inchikey: QAHWYUZOCUJCSW-UHFFFAOYSA-N
norman_susdat_id: NS00060115
pubchem_cid: 3018970
smiles: O=CC1=CC(OCCCCCC)=C(OCCCCCC)C=C1[N+](=O)[O-]
inchi:
InChI=1/C19H29NO5/c1-3-5-7-9-11-24-18-13-16(15-21)17(20(22)23)14-19(18)25-12-10-8-6-4-2/h13-15H,3-12H2,1-2H3


name: Bis[5-benzyl-2,3,4,5-tetrahydro-2-methyl-1H-pyrido[4,3-b]indole] sulphate
cas: 80879-62-5
formula: C19H20N2.1/2H2O4S
inchikey: ZHDZSLPFJHQROD-UHFFFAOYSA-N
norman_susdat_id: NS00090157
smiles: CN1CCc2c(C1)c3ccccc3n2Cc4ccccc4.CN5CCc6c(C5)c7ccccc7n6Cc8ccccc8.OS(=O)(=O)O
inchi:
InChI=1/2C19H20N2.H2O4S/c2*1-20-12-11-19-17(14-20)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15;1-5(2,3)4/h2*2-10H,11-14H2,1H3;(H2,1,2,3,4)


name: 1,5-dideoxy-1,5-[[2-[4-(ethoxycarbonyl)phenoxy]ethyl]imino]-D-glucitol
cas: 80879-63-6
formula: C17H25NO7
inchikey: NWWORXYTJRPSMC-JAAVRUMLSA-N
norman_susdat_id: NS00090816
smiles: CCOC(=O)c1ccc(OCCN2C[C@H](O)[C@@H](O)[C@H](O)C2CO)cc1
inchi:
InChI=1/C17H25NO7/c1-2-24-17(23)11-3-5-12(6-4-11)25-8-7-18-9-14(20)16(22)15(21)13(18)10-19/h3-6,13-16,19-22H,2,7-10H2,1H3


name: Strychnidin-10-one, compd. with methylarsonate (1:1)
cas: 80879-64-7
formula: C21H22N2O2.CH5AsO3
inchikey: BMGIVNDVKUXRPC-ZEYGOCRCSA-L
norman_susdat_id: NS00090158
smiles: C[As](=O)([O-])[O-].O=C1C[C@@H]2OCC=C3CN4CC[C@@]56[C@@H]4C[C@@H]3[C@@H]2[C@@H]5N1c7ccccc67
inchi:
InChI=1/C21H22N2O2.CH5AsO3/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21;1-2(3,4)5/h1-5,13,16-17,19-20H,6-11H2;1H3,(H2,3,4,5)/p-2


name: Nitrendipin
cas: 80890-07-9
dtxsid: DTXSID70230776
formula: C18H20N2O6
inchikey: PVHUJELLJLJGLN-MRXNPFEDSA-N
norman_susdat_id: NS00073173
pubchem_cid: 157704
smiles: CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1cccc([N+](=O)[O-])c1
inchi:
InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3/t16-/m1/s1


name: Concanamycin A
cas: 80890-47-7
chebiid: CHEBI:73167
chemspiderid: 4942642
formula: C46H75N1O14
inchikey: DJZCTUVALDDONK-HQMSUKCRSA-N
norman_susdat_id: NS00011652
pubchem_cid: 6438151
inchi:
InChI=1S/C46H75NO14/c1-13-16-34-28(7)37(58-38-22-33(48)43(31(10)57-38)60-45(47)53)23-46(54,61-34)30(9)41(51)29(8)42-35(55-11)18-15-17-24(3)19-26(5)39(49)32(14-2)40(50)27(6)20-25(4)21-36(56-12)44(52)59-42/h13,15-18,20-21,26-35,37-43,48-51,54H,14,19,22-23H2,1-12H3,(H2,47,53)/b16-13+,18-15+,24-17+,25-20+,36-21-/t26-,27-,28-,29+,30+,31-,32+,33-,34-,35+,37-,38+,39+,40-,41-,42-,43-,46-/m1/s1

smiles:
CC[C@H]1[C@@H](O)[C@H](C)CC(=C/C=C/[C@H](OC)[C@H](OC(=O)C(=C/C(=C/[C@@H](C)[C@H]1O)C)/OC)[C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O[C@H]3C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O3)[C@H](C)[C@H](O2)C=CC)/C


name: 7-oxocholest-5-en-3-ß-yl acetate
cas: 809-51-8
formula: C29H46O3
inchikey: PMBSWZWCNKVWLV-OLVLZXMISA-N
norman_susdat_id: NS00042299
pubchem_cid: 101861
smiles: O=C(OC1CC2=CC(=O)C3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)C
inchi:
InChI=1/C29H46O3/c1-18(2)8-7-9-19(3)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(32-20(4)30)16-21(28)17-26(27)31/h17-19,22-25,27H,7-16H2,1-6H3


name: Spergualin
cas: 80902-43-8
chebiid: CHEBI:80701
chemspiderid: 28419934
formula: C17H37N7O4
inchikey: GDVNLLJNADMLLR-BBRMVZONSA-N
norman_susdat_id: NS00011734
pubchem_cid: 15916864
smiles: C(CCNC(=N)N)C[C@@H](CC(=O)N[C@H](C(=O)NCCCCNCCCN)O)O
inchi:
InChI=1S/C17H37N7O4/c18-7-5-9-21-8-3-4-10-22-15(27)16(28)24-14(26)12-13(25)6-1-2-11-23-17(19)20/h13,16,21,25,28H,1-12,18H2,(H,22,27)(H,24,26)(H4,19,20,23)/t13-,16-/m0/s1


name: 3-(Perfluoro-7-(methyl)octyl)-2-hydroxypropyltrimethylammonium iodide
cas: 80909-29-1
chemspiderid: 2286375
dtxsid: DTXSID00880985
formula: C15H15F19N1O1
inchikey: MGOWOXJUPIMVLG-LURJTMIESA-N
norman_susdat_id: NS00011395
pubchem_cid: 99119859
smiles: C([N+](C)(C)C)C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F.[I-]
inchi:
InChI=1S/C15H15F19NO.HI/c1-35(2,3)5-6(36)4-7(16,17)9(19,20)11(23,24)13(27,28)12(25,26)10(21,22)8(18,14(29,30)31)15(32,33)34;/h6,36H,4-5H2,1-3H3;1H/q+1;/p-1


name: Ethyl 4-cyano-4-[(4-fluorophenyl)amino]piperidine-1-carboxylate
cas: 80912-40-9
dtxsid: DTXSID101001634
formula: C15H18FN3O2
inchikey: RVQMEQKLGGYJNQ-UHFFFAOYSA-N
norman_susdat_id: NS00060619
pubchem_cid: 3018977
smiles: N#CC1(NC2=CC=C(F)C=C2)CCN(C(=O)OCC)CC1
inchi:
InChI=1/C15H18FN3O2/c1-2-21-14(20)19-9-7-15(11-17,8-10-19)18-13-5-3-12(16)4-6-13/h3-6,18H,2,7-10H2,1H3


name: Ethyl 4-carbamoyl-4-[(4-fluorophenyl)amino]piperidine-1-carboxylate
cas: 80912-41-0
dtxsid: DTXSID801001635
formula: C15H20FN3O3
inchikey: NHHBGEDRHALUPZ-UHFFFAOYSA-N
norman_susdat_id: NS00061761
pubchem_cid: 3018978
smiles: O=C(OCC)N1CCC(NC2=CC=C(F)C=C2)(C(=O)N)CC1
inchi:
InChI=1/C15H20FN3O3/c1-2-22-14(21)19-9-7-15(8-10-19,13(17)20)18-12-5-3-11(16)4-6-12/h3-6,18H,2,7-10H2,1H3,(H2,17,20)


name: Ethyl 1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
cas: 80912-42-1
dtxsid: DTXSID501001636
formula: C16H20FN3O3
inchikey: MPLUISYIZALWBE-UHFFFAOYSA-N
norman_susdat_id: NS00060635
pubchem_cid: 12834315
smiles: O=C(OCC)N1CCC2(C(=O)NCN2C3=CC=C(F)C=C3)CC1
inchi:
InChI=1/C16H20FN3O3/c1-2-23-15(22)19-9-7-16(8-10-19)14(21)18-11-20(16)13-5-3-12(17)4-6-13/h3-6H,2,7-11H2,1H3,(H,18,21)


cas: 80912-78-3
dtxsid: DTXSID201001637
formula: C26H28F2N4O
inchikey: OHTWIVZURSJMBO-RZFKFIIISA-N
norman_susdat_id: NS00060116
pubchem_cid: 3086118
smiles: N#CC1(C2=CC=C(F)C=C2)CCC(N3CCC4(C(=O)NCN4C5=CC=C(F)C=C5)CC3)CC1
name:
cis-1-(4-fluorophenyl)-4-[1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-8-yl]cyclohexanecarbonitrile

inchi:
InChI=1/C26H28F2N4O/c27-20-3-1-19(2-4-20)25(17-29)11-9-22(10-12-25)31-15-13-26(14-16-31)24(33)30-18-32(26)23-7-5-21(28)6-8-23/h1-8,22H,9-16,18H2,(H,30,33)


name: Thiocellobiose
cas: 80951-92-4
formula: C12H22O10S
inchikey: VDQIIPZYLPYPNM-QRZGKKJRSA-N
norman_susdat_id: NS00070921
pubchem_cid: 446272
smiles: OC[C@H]1O[C@@H](S[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
inchi:
InChI=1S/C12H22O10S/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1


name: 2,2'-(1,4-Phenylenediimino)bis(5-nitrobenzenesulphonic) acid
cas: 80994-10-1
chemspiderid: 21163404
dtxsid: DTXSID70230832
formula: C18H14N4O10S2
inchikey: UPVRELAIXKJNNU-UHFFFAOYSA-N
norman_susdat_id: NS00038098
pubchem_cid: 71301146
smiles: OS(=O)(=O)c1c(Nc2ccc(Nc3c(cc(cc3)[N+](=O)[O-])S(=O)(=O)O)cc2)ccc(c1)[N+](=O)[O-]
inchi:
InChI=1S/C18H14N4O10S2/c23-21(24)13-5-7-15(17(9-13)33(27,28)29)19-11-1-2-12(4-3-11)20-16-8-6-14(22(25)26)10-18(16)34(30,31)32/h1-10,19-20H,(H,27,28,29)(H,30,31,32)


name: Benzoic acid, compound with a-[(methylamino)methyl]benzyl alcohol (1:1)
cas: 80997-83-7
formula: C9H13NO.C7H6O2
inchikey: WZUAODKTEPQILD-UHFFFAOYSA-N
norman_susdat_id: NS00090709
smiles: CNCC(O)c1ccccc1.OC(=O)c2ccccc2
inchi:
InChI=1/C9H13NO.C7H6O2/c1-10-7-9(11)8-5-3-2-4-6-8;8-7(9)6-4-2-1-3-5-6/h2-6,9-11H,7H2,1H3;1-5H,(H,8,9)


name: 4,5-dihydro-3-(pyridin-4-yl)-2H-benz[g]indazole methanesulphonate
cas: 80997-85-9
formula: C16H13N3.CH4O3S
inchikey: SGKSWXAABLWFHI-UHFFFAOYSA-N
norman_susdat_id: NS00090710
smiles: CS(=O)(=O)O.C1Cc2c(n[nH]c2c3ccccc13)c4ccncc4
inchi:
InChI=1/C16H13N3.CH4O3S/c1-2-4-13-11(3-1)5-6-14-15(18-19-16(13)14)12-7-9-17-10-8-12;1-5(2,3)4/h1-4,7-10H,5-6H2,(H,18,19);1H3,(H,2,3,4)


name: 4-[(4-aminophenyl)amino]benzenediazonium hydrogen sulphate
cas: 80997-88-2
dtxsid: DTXSID601001691
formula: C12H11N4
inchikey: AOQGDHBDOBGLHI-UHFFFAOYSA-M
norman_susdat_id: NS00060369
pubchem_cid: NA
smiles: N#[N+]C1=CC=C(C=C1)NC2=CC=C(N)C=C2.O=S(=O)([O-])[O-]
inchi:
InChI=1/C12H10N4.H2O4S/c13-9-1-3-10(4-2-9)15-11-5-7-12(16-14)8-6-11;1-5(2,3)4/h1-8,13-14H;(H2,1,2,3,4)/p-1


name: 4,4'-diaminostilbene-2,2'-disulphonic acid
cas: 81-11-8
chemspiderid: 4447454
formula: C14H14N2O6S2
inchikey: REJHVSOVQBJEBF-OWOJBTEDSA-N
norman_susdat_id: NS00005435
pubchem_cid: 5284378
smiles: Nc1ccc(C=Cc2ccc(N)cc2S(O)(=O)=O)c(c1)S(O)(=O)=O
inchi:
InChI=1S/C14H14N2O6S2/c15-11-5-3-9(13(7-11)23(17,18)19)1-2-10-4-6-12(16)8-14(10)24(20,21)22/h1-8H,15-16H2,(H,17,18,19)(H,20,21,22)/b2-1+


name: Dicyclopentadiene dioxide
cas: 81-21-0
chemspiderid: 6421
dtxsid: DTXSID4020452
formula: C10H12O2
inchikey: BQQUFAMSJAKLNB-UHFFFAOYNA-N
norman_susdat_id: NS00038112
pubchem_cid: NA
smiles: C1C2OC2C2C3CC(C4OC34)C12
inchi:
InChI=1S/C10H12O2/c1-4-3-2-6-10(11-6)7(3)5(1)9-8(4)12-9/h3-10H,1-2H2/t3-,4-,5+,6+,7-,8+,9-,10+/m0/s1


name: Dehydrocholic acid
cas: 81-23-2
chebiid: CHEBI:31459
chemspiderid: 6422
dtxsid: DTXSID2022888
formula: C24H34O5
inchikey: OHXPGWPVLFPUSM-KLRNGDHRSA-N
norman_susdat_id: NS00004676
pubchem_cid: 6674
smiles: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]1(C)CCC(=O)C[C@H]1CC3=O
inchi:
InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1


cas: 81-24-3
chebiid: CHEBI:28865
chemspiderid: 6423
dtxsid: DTXSID00883259
formula: C26H45N1O7S1
inchikey: WBWWGRHZICKQGZ-HZAMXZRMSA-N
norman_susdat_id: NS00002884
pubchem_cid: 6675
name:
Ethanesulfonic acid, 2-[[(3.alpha.,5.beta.,7.alpha.,12.alpha.)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]-

inchi:
InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1

smiles:
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]3C[C@H](O)[C@]12C


name: Cholic acid
cas: 81-25-4
chebiid: CHEBI:16359
chemspiderid: 192176
dtxsid: DTXSID6040660
formula: C24H40O5
inchikey: BHQCQFFYRZLCQQ-OELDTZBJSA-N
norman_susdat_id: NS00010900
pubchem_cid: 221493
smiles: 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
inchi:
InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1


name: [1,1'-Bianthracene]-9,9',10,10'-tetrone, 2,2'-dimethyl-
cas: 81-26-5
chemspiderid: 6425
dtxsid: DTXSID1058840
formula: C30H18O4
inchikey: SOHQSWHUIQYXPT-UHFFFAOYSA-N
norman_susdat_id: NS00038113
pubchem_cid: 6677
smiles: Cc1ccc2C(=O)c3c(cccc3)C(=O)c2c1c1c2C(=O)c3c(cccc3)C(=O)c2ccc1C
inchi:
InChI=1S/C30H18O4/c1-15-11-13-21-25(29(33)19-9-5-3-7-17(19)27(21)31)23(15)24-16(2)12-14-22-26(24)30(34)20-10-6-4-8-18(20)28(22)32/h3-14H,1-2H3


name: Sennoside A
cas: 81-27-6
chebiid: CHEBI:9112
chemspiderid: 65892
dtxsid: DTXSID1023576
formula: C42H38O20
inchikey: IPQVTOJGNYVQEO-KGFNBKMBSA-N
norman_susdat_id: NS00009828
pubchem_cid: 73111
inchi:
InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25-,26-,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1

smiles:
OC[C@H]1O[C@@H](Oc2cccc3[C@@H]([C@@H]4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c5c(O)cc(cc45)C(O)=O)c4cc(cc(O)c4C(=O)c23)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O


name: 3,4,9,10-Perylenetetracarboxylic acid
cas: 81-32-3
chemspiderid: 59845
dtxsid: DTXSID6058841
formula: C24H12O8
inchikey: FVDOBFPYBSDRKH-UHFFFAOYSA-N
norman_susdat_id: NS00038117
pubchem_cid: 66474
smiles: OC(=O)c1ccc2c3c4c(ccc(C(=O)O)c4c(cc3)C(=O)O)c3c2c1c(cc3)C(=O)O
inchi:
InChI=1S/C24H12O8/c25-21(26)13-5-1-9-10-2-6-15(23(29)30)20-16(24(31)32)8-4-12(18(10)20)11-3-7-14(22(27)28)19(13)17(9)11/h1-8H,(H,25,26)(H,27,28)(H,29,30)(H,31,32)


name: Pigment Violet 29
cas: 81-33-4
chebiid: CHEBI:52753
chemspiderid: 59846
dtxsid: DTXSID9052555
formula: C24H10N2O4
inchikey: KJOLVZJFMDVPGB-UHFFFAOYSA-N
norman_susdat_id: NS00010132
pubchem_cid: 66475
smiles: O=c1[nH]c(=O)c2ccc3c4ccc5c6c(ccc(c7ccc1c2c37)c46)c(=O)[nH]c5=O
inchi:
InChI=1S/C24H10N2O4/c27-21-13-5-1-9-10-2-6-15-20-16(24(30)26-23(15)29)8-4-12(18(10)20)11-3-7-14(22(28)25-21)19(13)17(9)11/h1-8H,(H,25,27,28)(H,26,29,30)


name: 2,8-dimethylnaphtho[3,2,1-kl]xanthene
cas: 81-37-8
dtxsid: DTXSID10883260
formula: C22H16O
inchikey: WYVHNCGXVPMYQK-UHFFFAOYSA-N
norman_susdat_id: NS00040989
pubchem_cid: 5052385
smiles: O1C2=CC=C(C=C2C3=C4C=CC=CC4=CC5=C(C=CC1=C53)C)C
inchi:
InChI=1/C22H16O/c1-13-7-9-19-18(11-13)21-16-6-4-3-5-15(16)12-17-14(2)8-10-20(23-19)22(17)21/h3-12H,1-2H3


name: 3H-Dibenz[f,ij]isoquinoline-2,7-dione, 3-methyl-6-[(4-methylphenyl)amino]-
cas: 81-39-0
chemspiderid: 59847
dtxsid: DTXSID1058842
formula: C24H18N2O2
inchikey: VJUKWPOWHJITTP-UHFFFAOYSA-N
norman_susdat_id: NS00020032
pubchem_cid: 66476
smiles: Cn1c(=O)cc2c3c(cccc3)c(=O)c3c(Nc4ccc(C)cc4)ccc1c23
inchi:
InChI=1S/C24H18N2O2/c1-14-7-9-15(10-8-14)25-19-11-12-20-22-18(13-21(27)26(20)2)16-5-3-4-6-17(16)24(28)23(19)22/h3-13,25H,1-2H3


name: Benzamide, N-(4-bromo-9,10-dihydro-9,10-dioxo-1-anthracenyl)-
cas: 81-44-7
chemspiderid: 59849
dtxsid: DTXSID6058845
formula: C21H12Br1N1O3
inchikey: JKRCBOYQTINLRS-UHFFFAOYSA-N
norman_susdat_id: NS00038123
pubchem_cid: 66478
smiles: Brc1c2C(=O)c3c(cccc3)C(=O)c2c(NC(=O)c2ccccc2)cc1
inchi:
InChI=1S/C21H12BrNO3/c22-15-10-11-16(23-21(26)12-6-2-1-3-7-12)18-17(15)19(24)13-8-4-5-9-14(13)20(18)25/h1-11H,(H,23,26)


name: Benzamide, N-(4-chloro-9,10-dihydro-9,10-dioxo-1-anthracenyl)-
cas: 81-45-8
chemspiderid: 6427
dtxsid: DTXSID1058846
formula: C21H12Cl1N1O3
inchikey: FNCVZYRPXOZNSM-UHFFFAOYSA-N
norman_susdat_id: NS00038125
pubchem_cid: 6679
smiles: Clc1c2C(=O)c3c(cccc3)C(=O)c2c(NC(=O)c2ccccc2)cc1
inchi:
InChI=1S/C21H12ClNO3/c22-15-10-11-16(23-21(26)12-6-2-1-3-7-12)18-17(15)19(24)13-8-4-5-9-14(13)20(18)25/h1-11H,(H,23,26)


name: Benzamide, N-(4-amino-9,10-dihydro-9,10-dioxo-1-anthracenyl)-
cas: 81-46-9
chebiid: CHEBI:116337
chemspiderid: 59850
dtxsid: DTXSID6058847
formula: C21H14N2O3
inchikey: PXNNPGGYHAWDJW-UHFFFAOYSA-N
norman_susdat_id: NS00038126
pubchem_cid: 66479
smiles: Nc1ccc(NC(=O)c2ccccc2)c2c1C(=O)c1c(cccc1)C2=O
inchi:
InChI=1S/C21H14N2O3/c22-15-10-11-16(23-21(26)12-6-2-1-3-7-12)18-17(15)19(24)13-8-4-5-9-14(13)20(18)25/h1-11H,22H2,(H,23,26)


name: D&C Violet 2
cas: 81-48-1
chemspiderid: 6428
dtxsid: DTXSID1026293
formula: C21H15N1O3
inchikey: LJFWQNJLLOFIJK-UHFFFAOYSA-N
norman_susdat_id: NS00003750
pubchem_cid: 6680
smiles: Cc1ccc(Nc2ccc(O)c3C(=O)c4ccccc4C(=O)c23)cc1
inchi:
InChI=1S/C21H15NO3/c1-12-6-8-13(9-7-12)22-16-10-11-17(23)19-18(16)20(24)14-4-2-3-5-15(14)21(19)25/h2-11,22-23H,1H3


name: 1,8-Dihydroxy-4,5-dinitroanthraquinone
cas: 81-55-0
chemspiderid: 307485
dtxsid: DTXSID0025076
formula: C14H6N2O8
inchikey: GJCHQJDEYFYWER-UHFFFAOYSA-N
norman_susdat_id: NS00038135
pubchem_cid: 3378440
smiles: Oc1ccc(c2c1C(=O)c1c(C2=O)c(ccc1O)[N+](=O)[O-])[N+](=O)[O-]
inchi:
InChI=1S/C14H6N2O8/c17-7-3-1-5(15(21)22)9-11(7)14(20)12-8(18)4-2-6(16(23)24)10(12)13(9)19/h1-4,17-18H


name: 1,5-Diamino-2,4,6,8-tetrabromoanthraquinone
cas: 81-56-1
chemspiderid: 59854
dtxsid: DTXSID20230842
formula: C14H6Br4N2O2
inchikey: KNOYUKKOVLJJRM-UHFFFAOYSA-N
norman_susdat_id: NS00038138
pubchem_cid: 66483
smiles: Nc1c2C(=O)c3c(c(N)c(Br)cc3Br)C(=O)c2c(Br)cc1Br
inchi:
InChI=1S/C14H6Br4N2O2/c15-3-1-5(17)11(19)9-7(3)13(21)10-8(14(9)22)4(16)2-6(18)12(10)20/h1-2H,19-20H2


name: 9,10-Anthracenedione, 2,3-dihydro-1,4,5,8-tetrahydroxy-
cas: 81-59-4
chemspiderid: 59856
dtxsid: DTXSID0058851
formula: C14H10O6
inchikey: YEQJLOBHABHMCV-UHFFFAOYSA-N
norman_susdat_id: NS00038141
pubchem_cid: NA
smiles: Oc1c2c(O)c3C(=O)CCC(=O)c3c(O)c2c(O)cc1
inchi:
InChI=1S/C14H10O6/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-2,15-16,19-20H,3-4H2


name: C.I. Disperse Red 86
cas: 81-68-5
chemspiderid: 59857
dtxsid: DTXSID5044730
formula: C22H18N2O5S1
inchikey: BXIGAWRFDMDLTL-UHFFFAOYSA-N
norman_susdat_id: NS00001520
pubchem_cid: 66486
smiles: COc1cc(NS(=O)(=O)c2ccc(C)cc2)c2C(=O)c3ccccc3C(=O)c2c1N
inchi:
InChI=1S/C22H18N2O5S/c1-12-7-9-13(10-8-12)30(27,28)24-16-11-17(29-2)20(23)19-18(16)21(25)14-5-3-4-6-15(14)22(19)26/h3-11,24H,23H2,1-2H3


name: 2-Anthracenesulfonic acid, 1-amino-4-[(4-amino-3-sulfophenyl)amino]-9,10-dihydro-9,10-dioxo-
cas: 81-69-6
chemspiderid: 6434
dtxsid: DTXSID5058852
formula: C20H15N3O8S2
inchikey: VZKVROOYNMPMLU-UHFFFAOYSA-N
norman_susdat_id: NS00038148
pubchem_cid: 6689
smiles: Nc1ccc(Nc2c3C(=O)c4c(cccc4)C(=O)c3c(N)c(c2)S(=O)(=O)O)cc1S(=O)(=O)O
inchi:
InChI=1S/C20H15N3O8S2/c21-12-6-5-9(7-14(12)32(26,27)28)23-13-8-15(33(29,30)31)18(22)17-16(13)19(24)10-3-1-2-4-11(10)20(17)25/h1-8,23H,21-22H2,(H,26,27,28)(H,29,30,31)


name: 1-Hydroxy-2,4-bis(phenylamino)anthraquinone
cas: 81-70-9
chemspiderid: 59858
dtxsid: DTXSID40230844
formula: C26H18N2O3
inchikey: PEMIJWTVSXCRRB-UHFFFAOYSA-N
norman_susdat_id: NS00038149
pubchem_cid: 66487
smiles: Oc1c2C(=O)c3c(cccc3)C(=O)c2c(Nc2ccccc2)cc1Nc1ccccc1
inchi:
InChI=1S/C26H18N2O3/c29-24-18-13-7-8-14-19(18)25(30)23-22(24)20(27-16-9-3-1-4-10-16)15-21(26(23)31)28-17-11-5-2-6-12-17/h1-15,27-28,31H


name: Benzenamine, 4,4'-[(2-chlorophenyl)methylene]bis[2,5-dimethyl-
cas: 81-71-0
chemspiderid: 59859
dtxsid: DTXSID0058853
formula: C23H25Cl1N2
inchikey: MCZONIGXYAOYBE-UHFFFAOYSA-N
norman_susdat_id: NS00038150
pubchem_cid: 66488
smiles: Cc1cc(C(c2c(C)cc(N)c(C)c2)c2c(Cl)cccc2)c(C)cc1N
inchi:
InChI=1S/C23H25ClN2/c1-13-11-21(25)15(3)9-18(13)23(17-7-5-6-8-20(17)24)19-10-16(4)22(26)12-14(19)2/h5-12,23H,25-26H2,1-4H3


name: Naphth[2,3-c]acridine-5,8,14(13H)-trione, 6-amino-
cas: 81-73-2
chemspiderid: 59860
dtxsid: DTXSID5058854
formula: C21H12N2O3
inchikey: FLAHKOFOWMLBFH-UHFFFAOYSA-N
norman_susdat_id: NS00038152
pubchem_cid: 66489
smiles: Nc1cc2c([nH]c3c(cccc3)c2=O)c2c1C(=O)c1c(cccc1)C2=O
inchi:
InChI=1S/C21H12N2O3/c22-14-9-13-18(23-15-8-4-3-7-12(15)19(13)24)17-16(14)20(25)10-5-1-2-6-11(10)21(17)26/h1-9H,22H2,(H,23,24)


name: Vat Blue 4
cas: 81-77-6
chemspiderid: 6435
dtxsid: DTXSID2026280
formula: C28H14N2O4
inchikey: UHOKSCJSTAHBSO-UHFFFAOYSA-N
norman_susdat_id: NS00001465
pubchem_cid: 6690
smiles: O=c1c2ccccc2c(=O)c2c3[nH]c4ccc5c(c4[nH]c3ccc12)c(=O)c1ccccc1c5=O
inchi:
InChI=1S/C28H14N2O4/c31-25-13-5-1-3-7-15(13)27(33)21-17(25)9-11-19-23(21)29-20-12-10-18-22(24(20)30-19)28(34)16-8-4-2-6-14(16)26(18)32/h1-12,29-30H


name: Benzoic acid, 2,2'-[(9,10-dihydro-9,10-dioxo-1,5-anthracenediyl)diimino]bis-
cas: 81-78-7
chebiid: CHEBI:125598
chemspiderid: 59861
dtxsid: DTXSID0058855
formula: C28H18N2O6
inchikey: VBKQODJWSGDGNQ-UHFFFAOYSA-N
norman_susdat_id: NS00038153
pubchem_cid: 66490
smiles: OC(=O)c1c(Nc2cccc3c2C(=O)c2cccc(Nc4c(cccc4)C(=O)O)c2C3=O)cccc1
inchi:
InChI=1S/C28H18N2O6/c31-25-18-10-6-14-22(30-20-12-4-2-8-16(20)28(35)36)24(18)26(32)17-9-5-13-21(23(17)25)29-19-11-3-1-7-15(19)27(33)34/h1-14,29-30H,(H,33,34)(H,35,36)


name: Coumachlor
cas: 81-82-3
chebiid: CHEBI:80741
chemspiderid: 6437
dtxsid: DTXSID8041797
formula: C19H15Cl1O4
inchikey: DEKWZWCFHUABHE-UHFFFAOYSA-N
norman_susdat_id: NS00000510
pubchem_cid: 54682651
smiles: Clc1ccc(cc1)C(C=2C(=O)c3c(OC=2O)cccc3)CC(=O)C
inchi:
InChI=1S/C19H15ClO4/c1-11(21)10-15(12-6-8-13(20)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,22H,10H2,1H3


name: 9-(2-carboxyphenyl)-3,6-bis(diethylamino)xanthylium chloride
cas: 81-88-9
formula: C28H31N2O3.Cl
inchikey: KJXVAHBDYUPVIM-UHFFFAOYSA-M
norman_susdat_id: NS00078895
smiles: [Cl-].CCN(CC)c1ccc2c(c3ccccc3C(=O)O)c4ccc(cc4[o+]c2c1)N(CC)CC
inchi:
InChI=1/C28H30N2O3.ClH/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;/h9-18H,5-8H2,1-4H3;1H


name: Phenolphthalin
cas: 81-90-3
chebiid: CHEBI:34915
chemspiderid: 59865
dtxsid: DTXSID5022439
formula: C20H16O4
inchikey: FFFPYJTVNSSLBQ-UHFFFAOYSA-N
norman_susdat_id: NS00015638
pubchem_cid: 66494
smiles: C1=CC=C(C(=C1)C(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)C(=O)O
inchi:
InChI=1S/C20H16O4/c21-15-9-5-13(6-10-15)19(14-7-11-16(22)12-8-14)17-3-1-2-4-18(17)20(23)24/h1-12,19,21-22H,(H,23,24)


name: Egmol
cas: 81-92-5
chebiid: CHEBI:135302
chemspiderid: 59866
dtxsid: DTXSID00230845
formula: C20H18O3
inchikey: CREICILGVGNQBH-UHFFFAOYSA-N
norman_susdat_id: NS00007058
pubchem_cid: 66495
smiles: OCc1ccccc1C(c1ccc(O)cc1)c1ccc(O)cc1
inchi:
InChI=1S/C20H18O3/c21-13-16-3-1-2-4-19(16)20(14-5-9-17(22)10-6-14)15-7-11-18(23)12-8-15/h1-12,20-23H,13H2


name: 3,7-diamino-5-phenylphenazinium chloride
cas: 81-93-6
chebiid: CHEBI:33601
dtxsid: DTXSID701001694
formula: C18H15N4
inchikey: SOUHUMACVWVDME-UHFFFAOYSA-N
norman_susdat_id: NS00041242
pubchem_cid: 65732
smiles: [Cl-].N=1C=2C=CC(N)=CC2[N+](C=3C=CC=CC3)=C4C=C(N)C=CC14
inchi:
InChI=1/C18H14N4.ClH/c19-12-6-8-15-17(10-12)22(14-4-2-1-3-5-14)18-11-13(20)7-9-16(18)21-15;/h1-11H,(H3,19,20);1H


name: 9,10-Anthracenedione, 1-[(7-oxo-7H-benz[de]anthracen-3-yl)amino]-
cas: 81-94-7
chemspiderid: 59867
dtxsid: DTXSID5058858
formula: C31H17N1O3
inchikey: IYIHHRQMVJYLAX-UHFFFAOYSA-N
norman_susdat_id: NS00022814
pubchem_cid: 66496
smiles: O=C1c2ccccc2C(=O)c2c(Nc3c4cccc5C(=O)c6c(cccc6)c(cc3)c45)cccc12
inchi:
InChI=1S/C31H17NO3/c33-29-19-8-2-1-7-17(19)18-15-16-25(22-11-5-12-23(29)27(18)22)32-26-14-6-13-24-28(26)31(35)21-10-4-3-9-20(21)30(24)34/h1-16,32H


name: 7H-Benz[de]anthracen-7-one, 3,3'-thiobis-
cas: 81-95-8
chemspiderid: 59868
dtxsid: DTXSID0058859
formula: C34H18O2S1
inchikey: LCZJUUYGFMLYCS-UHFFFAOYSA-N
norman_susdat_id: NS00038160
pubchem_cid: 66497
smiles: O=C1c2ccccc2c2c3c1cccc3c(Sc1c3cccc4C(=O)c5ccccc5c(cc1)c34)cc2
inchi:
InChI=1S/C34H18O2S/c35-33-23-9-3-1-7-19(23)21-15-17-29(25-11-5-13-27(33)31(21)25)37-30-18-16-22-20-8-2-4-10-24(20)34(36)28-14-6-12-26(30)32(22)28/h1-18H


name: 4,4'-(Methylenebis(methylimino))bis(1,2-dihydro-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one)
cas: 810-16-2
chemspiderid: 63129
dtxsid: DTXSID60230846
formula: C25H30N6O2
inchikey: GEFDLFMKEPTYLA-UHFFFAOYSA-N
norman_susdat_id: NS00038102
pubchem_cid: 69935
smiles: CN(CN(C)c1c(C)n(C)n(c1=O)c1ccccc1)c1c(C)n(C)n(c1=O)c1ccccc1
inchi:
InChI=1S/C25H30N6O2/c1-18-22(24(32)30(28(18)5)20-13-9-7-10-14-20)26(3)17-27(4)23-19(2)29(6)31(25(23)33)21-15-11-8-12-16-21/h7-16H,17H2,1-6H3


name: Succinimidyl 2-naphthoxyacetate
cas: 81012-92-2
chemspiderid: 3338
dtxsid: DTXSID40230849
formula: C16H13N1O5
inchikey: CUSRGDOKYSVDPX-UHFFFAOYSA-N
norman_susdat_id: NS00038100
pubchem_cid: 133586
smiles: O=C(COc1ccc2ccccc2c1)ON1C(=O)CCC1=O
inchi:
InChI=1S/C16H13NO5/c18-14-7-8-15(19)17(14)22-16(20)10-21-13-6-5-11-3-1-2-4-12(11)9-13/h1-6,9H,7-8,10H2


name: N-(2,2,2-Trichloro-1,1-bis(4-chlorophenyl)ethyl)acetamide
cas: 81012-95-5
chemspiderid: 87476
dtxsid: DTXSID50230850
formula: C16H12Cl5N1O1
inchikey: MCSLBZGLEIGWTI-UHFFFAOYSA-N
norman_susdat_id: NS00038101
pubchem_cid: 96883
smiles: CC(=O)NC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl
inchi:
InChI=1S/C16H12Cl5NO/c1-10(23)22-15(16(19,20)21,11-2-6-13(17)7-3-11)12-4-8-14(18)9-5-12/h2-9H,1H3,(H,22,23)


name: N-((7-Hydroxy-4-methyl-2-oxo-2H-1-benzopyran-6-yl)methyl)sarcosine
cas: 81028-96-8
chemspiderid: 4516391
dtxsid: DTXSID40230864
formula: C14H15N1O5
inchikey: KRMRPQPGZHQMDD-UHFFFAOYSA-N
norman_susdat_id: NS00038103
pubchem_cid: 7064133
smiles: CN(CC(=O)O)Cc1cc2c(oc(=O)cc2C)cc1O
inchi:
InChI=1S/C14H15NO5/c1-8-3-14(19)20-12-5-11(16)9(4-10(8)12)6-15(2)7-13(17)18/h3-5,16H,6-7H2,1-2H3,(H,17,18)


name: N-[3-(diethylamino)propyl]-4-ethoxybenzamide monohydrochloride
cas: 81028-99-1
dtxsid: DTXSID201001720
formula: C16H26N2O2
inchikey: BOGKQHXCXNSGJI-UHFFFAOYSA-N
norman_susdat_id: NS00060397
pubchem_cid: 559920
smiles: Cl.O=C(NCCCN(CC)CC)C1=CC=C(OCC)C=C1
inchi:
InChI=1/C16H26N2O2.ClH/c1-4-18(5-2)13-7-12-17-16(19)14-8-10-15(11-9-14)20-6-3;/h8-11H,4-7,12-13H2,1-3H3,(H,17,19);1H


name: N-[2-(diethylamino)ethyl]-4-ethoxybenzamide monohydrochloride
cas: 81029-00-7
dtxsid: DTXSID901001721
formula: C15H24N2O2
inchikey: DBBNMTPWROZAFK-UHFFFAOYSA-N
norman_susdat_id: NS00060472
pubchem_cid: 216383
smiles: Cl.O=C(NCCN(CC)CC)C1=CC=C(OCC)C=C1
inchi:
InChI=1/C15H24N2O2.ClH/c1-4-17(5-2)12-11-16-15(18)13-7-9-14(10-8-13)19-6-3;/h7-10H,4-6,11-12H2,1-3H3,(H,16,18);1H


name: 1,3-diamino-7-(diethylamino)-4-methylphenoxazin-5-ium tetrachlorozincate (2:1)
cas: 81029-05-2
formula: C17H21N4O.1/2Cl4Zn
inchikey: IKWVEHNRKKWPIB-UHFFFAOYSA-J
norman_susdat_id: NS00090738
smiles: CCN(CC)c1ccc2nc3c(N)cc(N)c(C)c3[o+]c2c1.CCN(CC)c4ccc5nc6c(N)cc(N)c(C)c6[o+]c5c4.Cl[Zn-2](Cl)(Cl)Cl
inchi:
InChI=1/2C17H21N4O.4ClH.Zn/c2*1-4-21(5-2)11-6-7-14-15(8-11)22-17-10(3)12(18)9-13(19)16(17)20-14;;;;;/h2*6-9H,4-5,18-19H2,1-3H3;4*1H;/q2*+1;;;;;+2/p-4/r2C17H21N4O.Cl4Zn/c2*1-4-21(5-2)11-6-7-14-15(8-11)22-17-10(3)12(18)9-13(19)16(17)20-14;1-5(2,3)4/h2*6-9H,4-5,18-19H2,1-3H3;/q2*+1;-2


name: 2-ethylhexyl 4,4-dibutyl-12-ethyl-6,9-dioxo-5,10-dioxa-3-thia-4-stannahexadec-7-enoate
cas: 81034-75-5
formula: C30H56O6SSn
inchikey: HFPYHAMWCNWPNN-UHFFFAOYSA-L
norman_susdat_id: NS00059911
pubchem_cid: 53424572
smiles: O=C(OCC(CC)CCCC)C=CC(=O)O[Sn](SCC(=O)OCC(CC)CCCC)(CCCC)CCCC
inchi:
InChI=1/C12H20O4.C10H20O2S.2C4H9.Sn/c1-3-5-6-10(4-2)9-16-12(15)8-7-11(13)14;1-3-5-6-9(4-2)7-12-10(11)8-13;2*1-3-4-2;/h7-8,10H,3-6,9H2,1-2H3,(H,13,14);9,13H,3-8H2,1-2H3;2*1,3-4H2,2H3;/q;;;;+2/p-2/rC30H56O6SSn/c1-7-13-17-26(11-5)23-34-28(31)19-20-29(32)36-38(21-15-9-3,22-16-10-4)37-25-30(33)35-24-27(12-6)18-14-8-2/h19-20,26-27H,7-18,21-25H2,1-6H3


name: Amisulpride-met 11 -316
cas: 81038-28-0
chemspiderid: NA
formula: C12H16N2O6S1
inchikey: LDBWQIYXHPRJSC-UHFFFAOYSA-N
norman_susdat_id: NS00000720
pubchem_cid: NA
smiles: S(=O)(c1c(N)cc(OC)c(C(NCC(O)=O)=O)c1)(CC)=O
inchi:
InChI=1S/C12H16N2O6S/c1-3-21(18,19)10-4-7(9(20-2)5-8(10)13)12(17)14-6-11(15)16/h4-5H,3,6,13H2,1-2H3,(H,14,17)(H,15,16)


name: 3-[2-[4-(4-fluorobenzoyl)-1-piperidyl]ethyl]-2,7-dimethyl-4H-pyrido[1,2-a]pyrimidin-4-one
cas: 81043-56-3
dtxsid: DTXSID20230867
formula: C24H26FN3O2
inchikey: AXQRPYKSPHUOGZ-UHFFFAOYSA-N
norman_susdat_id: NS00060430
pubchem_cid: 72005
smiles: O=C1C(=C(N=C2C=CC(=CN12)C)C)CCN3CCC(C(=O)C4=CC=C(F)C=C4)CC3
inchi:
InChI=1/C24H26FN3O2/c1-16-3-8-22-26-17(2)21(24(30)28(22)15-16)11-14-27-12-9-19(10-13-27)23(29)18-4-6-20(25)7-5-18/h3-8,15,19H,9-14H2,1-2H3


name: Dipropyl 2,2'-dithiobisbenzoate
cas: 81050-08-0
dtxsid: DTXSID301001735
formula: C20H22O4S2
inchikey: HPBZTACBXGMLBZ-UHFFFAOYSA-N
norman_susdat_id: NS00060431
pubchem_cid: 44151647
smiles: O=C(OCCC)C=1C=CC=CC1SSC=2C=CC=CC2C(=O)OCCC
inchi:
InChI=1/C20H22O4S2/c1-3-13-23-19(21)15-9-5-7-11-17(15)25-26-18-12-8-6-10-16(18)20(22)24-14-4-2/h5-12H,3-4,13-14H2,1-2H3


name: Diisobutyl 2,2'-dithiobisbenzoate
cas: 81050-13-7
dtxsid: DTXSID001001736
formula: C22H26O4S2
inchikey: ZHMPSNIPJWEEHZ-UHFFFAOYSA-N
norman_susdat_id: NS00061583
pubchem_cid: 44150834
smiles: O=C(OCC(C)C)C=1C=CC=CC1SSC=2C=CC=CC2C(=O)OCC(C)C
inchi:
InChI=1/C22H26O4S2/c1-15(2)13-25-21(23)17-9-5-7-11-19(17)27-28-20-12-8-6-10-18(20)22(24)26-14-16(3)4/h5-12,15-16H,13-14H2,1-4H3


name: 2,3,4,6-TETRAKIS-O-(2,2-DIMETHYLPROPANOYL)-ALPHA-D-GLUCOPYRANOSYL BROMIDE
cas: 81058-27-7
chemspiderid: 9061628
formula: C26H43Br1O9
inchikey: BSDBCYHGMPHOAL-UHFFFAOYSA-N
norman_susdat_id: NS00002703
pubchem_cid: 14583857
smiles: CC(C)(C)C(=O)OCC1OC(Br)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C
inchi:
InChI=1S/C26H43BrO9/c1-23(2,3)19(28)32-13-14-15(34-20(29)24(4,5)6)16(35-21(30)25(7,8)9)17(18(27)33-14)36-22(31)26(10,11)12/h14-18H,13H2,1-12H3


cas: 81064-47-3
formula: C32H22N7O14S3
inchikey: DCMDMLUMPRMKBM-UHFFFAOYSA-K
norman_susdat_id: NS00059912
pubchem_cid: 135853954
name:
Trisodium 4-[[2,6-dihydroxy-3-[(4-nitrophenyl)azo]-5-[(4-sulphonato-1-naphthyl)azo]phenyl]azo]-5-hydroxynaphthalene-2,7-disulphonate

inchi:
InChI=1/C32H21N7O14S3.3Na/c40-27-14-20(55(48,49)50)12-16-11-19(54(45,46)47)13-24(29(16)27)35-38-30-31(41)25(36-33-17-5-7-18(8-6-17)39(43)44)15-26(32(30)42)37-34-23-9-10-28(56(51,52)53)22-4-2-1-3-21(22)23;;;/h1-15,40-42H,(H,45,46,47)(H,48,49,50)(H,51,52,53);;;/q;3*+1/p-3

smiles:
[Na+].[Na+].[Na+].O=[N+]([O-])C1=CC=C(N=NC=2C=C(N=NC3=CC=C(C=4C=CC=CC34)S(=O)(=O)[O-])C(O)=C(N=NC=5C=C(C=C6C=C(C=C(O)C56)S(=O)(=O)[O-])S(=O)(=O)[O-])C2O)C=C1


name: Disodium 5-(benzoylamino)-3-[(2,5-dimethylphenyl)azo]-4-hydroxynaphthalene-2,7-disulphonate
cas: 81064-48-4
formula: C25H21N3O8S2
inchikey: ITNKOHPAPJRWHQ-UHFFFAOYSA-L
norman_susdat_id: NS00059913
pubchem_cid: NA
inchi:
InChI=1/C25H21N3O8S2.2Na/c1-14-8-9-15(2)19(10-14)27-28-23-21(38(34,35)36)12-17-11-18(37(31,32)33)13-20(22(17)24(23)29)26-25(30)16-6-4-3-5-7-16;;/h3-13,29H,1-2H3,(H,26,30)(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2

smiles:
[Na+].[Na+].O=C(NC1=CC(=CC2=CC(=C(N=NC3=CC(=CC=C3C)C)C(O)=C21)S(=O)(=O)[O-])S(=O)(=O)[O-])C=4C=CC=CC4


cas: 81064-49-5
formula: C22H15Cl2N5O10S3
inchikey: WLQCJIXCRMORLE-UHFFFAOYSA-K
norman_susdat_id: NS00059914
pubchem_cid: NA
name:
Trisodium 4-amino-3-[(2,5-dichloro-4-sulphonatophenyl)azo]-5-hydroxy-6-(phenylazo)naphthalene-2,7-disulphonate

inchi:
InChI=1/C22H15Cl2N5O10S3.3Na/c23-12-9-15(40(31,32)33)13(24)8-14(12)27-28-20-16(41(34,35)36)6-10-7-17(42(37,38)39)21(22(30)18(10)19(20)25)29-26-11-4-2-1-3-5-11;;;/h1-9,30H,25H2,(H,31,32,33)(H,34,35,36)(H,37,38,39);;;/q;3*+1/p-3

smiles:
[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=C(Cl)C(N=NC=2C(N)=C3C(C=C(C(N=NC=4C=CC=CC4)=C3O)S(=O)(=O)[O-])=CC2S(=O)(=O)[O-])=CC1Cl


name: Barium 4-chloro-3-[4,5-dihydro-3-methyl-5-oxo-4-(phenylazo)-1H-pyrazol-1-yl]benzenesulphonate
cas: 81064-51-9
formula: C16H13ClN4O4S.Ba
inchikey: WNLDTQRZKHNZHX-UHFFFAOYSA-L
norman_susdat_id: NS00090331
inchi:
InChI=1/2C16H13ClN4O4S.Ba/c2*1-10-15(19-18-11-5-3-2-4-6-11)16(22)21(20-10)14-9-12(26(23,24)25)7-8-13(14)17;/h2*2-9,15H,1H3,(H,23,24,25);/q;;+2/p-2

smiles:
[Ba+2].[O-]S(=O)(=O)c1cc(c(Cl)cc1)N3/N=C(/C)C(N=Nc2ccccc2)C3=O.[O-]S(=O)(=O)c1ccc(Cl)c(c1)N3/N=C(/C)C(N=Nc2ccccc2)C3=O


name: Pravastatin
cas: 81093-37-0
chebiid: CHEBI:63618
chemspiderid: 4720
dtxsid: DTXSID6023498
formula: C23H36O7
inchikey: TUZYXOIXSAXUGO-PZAWKZKUSA-N
norman_susdat_id: NS00000420
pubchem_cid: 54687
smiles: CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)O
inchi:
InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1


cas: 81098-57-9
formula: C14H19N3O.C7H6O3
inchikey: ARNJMPWHUFYZSB-UHFFFAOYSA-N
norman_susdat_id: NS00090057
smiles: CC(C)NC1=C(C)N(C)N(C1=O)c2ccccc2.OC(=O)c3ccccc3O
name:
Salicylic acid, compound with 1,2-dihydro-4-(isopropylamino)-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one (1:1)

inchi:
InChI=1/C14H19N3O.C7H6O3/c1-10(2)15-13-11(3)16(4)17(14(13)18)12-8-6-5-7-9-12;8-6-4-2-1-3-5(6)7(9)10/h5-10,15H,1-4H3;1-4,8H,(H,9,10)


name: Cisapride
cas: 81098-60-4
chebiid: CHEBI:95129
chemspiderid: 2667
dtxsid: DTXSID3022825
formula: C23H29Cl1F1N3O4
inchikey: DCSUBABJRXZOMT-UHFFFAOYSA-N
norman_susdat_id: NS00003210
pubchem_cid: 2769
smiles: COC1CN(CCCOc2ccc(F)cc2)CCC1NC(=O)c1cc(Cl)c(N)cc1OC
inchi:
InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)


name: Lead diformate
cas: 811-54-1
formula: CH2O2.1/2Pb
inchikey: ZGVSCHRFRACEIO-UHFFFAOYSA-L
norman_susdat_id: NS00079719
smiles: [Pb+2].[O-]C=O.[O-]C=O
inchi:
InChI=1/2CH2O2.Pb.2H/c2*2-1-3;;;/h2*1H,(H,2,3);;;/q;;+4;;/p-2/r2CH2O2.H2Pb/c2*2-1-3;/h2*1H,(H,2,3);1H2/q;;+4/p-2


name: Clarithromycin
cas: 81103-11-9
chebiid: CHEBI:3732
dtxsid: DTXSID3022829
formula: C38H69NO13
inchikey: AGOYDEPGAOXOCK-KCBOHYOISA-N
norman_susdat_id: NS00098550
pubchem_cid: 84029
eea_notation: CAS_81103-11-9
inchi:
InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1

smiles:
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]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC


name: Racecadotril
cas: 81110-73-8
chebiid: CHEBI:91508
chemspiderid: 96913
dtxsid: DTXSID8045513
formula: C21H23N1O4S1
inchikey: ODUOJXZPIYUATO-UHFFFAOYSA-N
norman_susdat_id: NS00009279
pubchem_cid: 107751
smiles: CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1
inchi:
InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)


name: Ethyl 9-oxo-3-(phenylsulphonyl)-9H-thioxanthene-1-carboxylate
cas: 81116-48-5
dtxsid: DTXSID001001786
formula: C22H16O5S2
inchikey: GMZGPOQKBSMQOG-UHFFFAOYSA-N
norman_susdat_id: NS00060550
pubchem_cid: 3018988
smiles: O=C(OCC)C1=CC(=CC=2SC=3C=CC=CC3C(=O)C21)S(=O)(=O)C=4C=CC=CC4
inchi:
InChI=1/C22H16O5S2/c1-2-27-22(24)17-12-15(29(25,26)14-8-4-3-5-9-14)13-19-20(17)21(23)16-10-6-7-11-18(16)28-19/h3-13H,2H2,1H3


name: N-nonyldeoxynojirimycin
cas: 81117-35-3
chebiid: CHEBI:76399
dtxsid: DTXSID60333407
formula: C15H31NO4
inchikey: FTSCEGKYKXESFF-LXTVHRRPSA-N
norman_susdat_id: NS00071061
pubchem_cid: 501640
smiles: CCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
inchi:
InChI=1S/C15H31NO4/c1-2-3-4-5-6-7-8-9-16-10-13(18)15(20)14(19)12(16)11-17/h12-15,17-20H,2-11H2,1H3/t12-,13+,14-,15-/m1/s1


name: (R)-1-[[[(2-aminoethoxy)hydroxyphosphinyl]oxy]methyl]ethylene diicosanoate
cas: 81123-32-2
dtxsid: DTXSID60230907
formula: C45H90NO8P
inchikey: KPHQJKTZXVNUHH-VZUYHUTRSA-N
norman_susdat_id: NS00061584
pubchem_cid: 52924879
smiles: O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCCCCCCC
inchi:
InChI=1/C45H90NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43H,3-42,46H2,1-2H3,(H,49,50)


name: Esmolol
cas: 81147-92-4
chebiid: CHEBI:88206
chemspiderid: 53916
dtxsid: DTXSID4022995
formula: C16H25N1O4
inchikey: AQNDDEOPVVGCPG-UHFFFAOYSA-N
norman_susdat_id: NS00002313
pubchem_cid: 59768
smiles: COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1
inchi:
InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3


name: Docosyloxirane
cas: 81148-78-9
dtxsid: DTXSID801001811
formula: C24H48O
inchikey: JCGRTWRFDLWVDA-UHFFFAOYSA-N
norman_susdat_id: NS00059915
pubchem_cid: 5743698
smiles: O1CC1CCCCCCCCCCCCCCCCCCCCCC
inchi:
InChI=1/C24H48O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-23-25-24/h24H,2-23H2,1H3


name: 4-Epianhydrochlortetracycline
cas: 81163-11-3
chemspiderid: 21494001
formula: C22H21Cl1N2O7
inchikey: NICZYMKKWKYGHT-VIBFLENHSA-N
norman_susdat_id: NS00011899
pubchem_cid: NA
smiles: Cc1c2c(c(c3c1c(ccc3O)Cl)O)C(=O)[C@]4([C@@H](C2)[C@H](C(=C(C4=O)C(=O)N)O)N(C)C)O
inchi:
InChI=1S/C22H21ClN2O7/c1-7-8-6-9-16(25(2)3)18(28)15(21(24)31)20(30)22(9,32)19(29)13(8)17(27)14-11(26)5-4-10(23)12(7)14/h4-5,9,16,26-28,32H,6H2,1-3H3,(H2,24,31)/t9-,16+,22-/m0/s1


name: 4-[[(2-cyanoethyl)phenylhydrazono]methyl]-N,N,N-trimethylanilinium methyl sulphate
cas: 81173-67-3
formula: C19H23N4
inchikey: SZMQCJUVVVQJLO-UHFFFAOYSA-M
norman_susdat_id: NS00060433
pubchem_cid: 57353681
smiles: N#CCCN(N=CC1=CC=C(C=C1)[N+](C)(C)C)C=2C=CC=CC2.O=S(=O)([O-])OC
inchi:
InChI=1/C19H23N4.CH4O4S/c1-23(2,3)19-12-10-17(11-13-19)16-21-22(15-7-14-20)18-8-5-4-6-9-18;1-5-6(2,3)4/h4-6,8-13,16H,7,15H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1


cas: 81173-72-0
formula: C42H33Cl2N15O13S4
inchikey: XRCOWDWRWQBLFK-UHFFFAOYSA-N
norman_susdat_id: NS00059916
pubchem_cid: NA
name:
4-amino-3,6-bis[[5-[[4-chloro-6-[(o-tolyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulphophenyl]azo]-5-hydroxynaphthalene-2,7-disulphonic acid

inchi:
InChI=1/C42H33Cl2N15O13S4/c1-19-7-3-5-9-24(19)48-41-52-37(43)50-39(54-41)46-22-11-13-28(73(61,62)63)26(17-22)56-58-34-30(75(67,68)69)15-21-16-31(76(70,71)72)35(36(60)32(21)33(34)45)59-57-27-18-23(12-14-29(27)74(64,65)66)47-40-51-38(44)53-42(55-40)49-25-10-6-4-8-20(25)2/h3-18,60H,45H2,1-2H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H2,46,48,50,52,54)(H2,47,49,51,53,55)

smiles:
O=S(=O)(O)C1=CC=C(C=C1N=NC2=C(O)C=3C(C=C2S(=O)(=O)O)=CC(=C(N=NC4=CC(=CC=C4S(=O)(=O)O)NC5=NC(Cl)=NC(=N5)NC=6C=CC=CC6C)C3N)S(=O)(=O)O)NC7=NC(Cl)=NC(=N7)NC=8C=CC=CC8C


name: Sebacic acid, compound with 2,2'-iminodiethanol (1:2)
cas: 81189-11-9
formula: C10H18O4.2C4H11NO2
inchikey: KXDOECKZLFEIBZ-UHFFFAOYSA-N
norman_susdat_id: NS00090339
smiles: OCCNCCO.OCCNCCO.OC(=O)CCCCCCCCC(=O)O
inchi:
InChI=1/C10H18O4.2C4H11NO2/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;2*6-3-1-5-2-4-7/h1-8H2,(H,11,12)(H,13,14);2*5-7H,1-4H2


cas: 81190-38-7
chemspiderid: NA
dtxsid: DTXSID20880987
formula: C16H24F13N2O7S2
inchikey: QJSROAIHGCCBIH-SNVBAGLBSA-O
norman_susdat_id: NS00011438
pubchem_cid: NA
name:
N,N-Dimethyl-N-(2-hydroxyethyl)-3-((2-hydroxy-3-sulfopropyl)((perfluorohexyl)sulfonyl)amino)propanaminium hydroxide sodium

inchi:
InChI=1S/C16H23F13N2O7S2..H2O/c1-31(2,6-7-32)5-3-4-30(8-10(33)9-39(34,35)36)40(37,38)16(28,29)14(23,24)12(19,20)11(17,18)13(21,22)15(25,26)27;;/h10,32-33H,3-9H2,1-2H3;;1H2/q;+1;/p-1

smiles:
C([N+](CCO)(C)C)CCN([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(O)C[S]([O-])(=O)=O.[K+].[OH-]


name: 3-Perfluoroheptylpropanoic acid
cas: 812-70-4
chebiid: CHEBI:177067
chemspiderid: 2063518
dtxsid: DTXSID90382620
formula: C10H5F15O2
inchikey: HLBRGVKRZQSQHB-UHFFFAOYSA-N
norman_susdat_id: NS00008860
pubchem_cid: 2783376
smiles: OC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C10H5F15O2/c11-4(12,2-1-3(26)27)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h1-2H2,(H,26,27)


name: Allyl 1H,1H-perfluorooctyl ether
cas: 812-72-6
dtxsid: DTXSID00370992
formula: C11H7F15O
inchikey: DPOFHGRLDJWXKJ-UHFFFAOYSA-N
norman_susdat_id: NS00108784
smiles: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COCC=C
inchi:
InChI=1S/C11H7F15O/c1-2-3-27-4-5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)26/h2H,1,3-4H2


name: Trisodium 8-[[4-methyl-3-[(3-nitrobenzoyl)amino]benzoyl]amino]naphthalene-1,3,5-trisulphonate
cas: 81207-64-9
dtxsid: DTXSID701001844
formula: C25H20N3O13S3
inchikey: FQTYEEMSPBWVLV-UHFFFAOYSA-K
norman_susdat_id: NS00060553
pubchem_cid: NA
inchi:
InChI=1/C25H19N3O13S3.3Na/c1-13-5-6-15(10-20(13)27-24(29)14-3-2-4-16(9-14)28(31)32)25(30)26-19-7-8-21(43(36,37)38)18-11-17(42(33,34)35)12-22(23(18)19)44(39,40)41;;;/h2-12H,1H3,(H,26,30)(H,27,29)(H,33,34,35)(H,36,37,38)(H,39,40,41);;;/q;3*+1/p-3

smiles:
[Na+].[Na+].[Na+].O=C(NC1=CC=C(C2=CC(=CC(=C12)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])C3=CC=C(C(=C3)NC(=O)C4=CC=CC(=C4)[N+](=O)[O-])C


cas: 81207-65-0
formula: C13H17N3O.C3H4Cl3NO2
inchikey: ONVPEZZSGOLJDJ-UHFFFAOYSA-N
norman_susdat_id: NS00090302
smiles: CN(C)C1=C(C)N(C)N(C1=O)c2ccccc2.NC(=O)OCC(Cl)(Cl)Cl
name:
4-(dimethylamino)-1,2-dihydro-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one, compound with 2,2,2-trichloroethyl carbamate (1:1)

inchi:
InChI=1/C13H17N3O.C3H4Cl3NO2/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11;4-3(5,6)1-9-2(7)8/h5-9H,1-4H3;1H2,(H2,7,8)


cas: 81241-67-0
formula: C37H31N3O11S3
inchikey: NVMGCGBELVIYMJ-UHFFFAOYSA-N
norman_susdat_id: NS00060555
pubchem_cid: 166113
name:
3-[[2,4-bis(2-methylphenoxy)phenyl]azo]-4-hydroxy-5-[[(p-tolyl)sulphonyl]amino]naphthalene-2,7-disulphonic acid

inchi:
InChI=1/C37H31N3O11S3/c1-22-12-15-27(16-13-22)52(42,43)40-30-21-28(53(44,45)46)18-25-19-34(54(47,48)49)36(37(41)35(25)30)39-38-29-17-14-26(50-31-10-6-4-8-23(31)2)20-33(29)51-32-11-7-5-9-24(32)3/h4-21,40-41H,1-3H3,(H,44,45,46)(H,47,48,49)

smiles:
O=S(=O)(O)C1=CC2=CC(=C(N=NC3=CC=C(OC=4C=CC=CC4C)C=C3OC=5C=CC=CC5C)C(O)=C2C(=C1)NS(=O)(=O)C6=CC=C(C=C6)C)S(=O)(=O)O


name: 9-(2-carboxyphenyl)-3,6-bis[(o-tolyl)amino]xanthylium chloride
cas: 81263-05-0
dtxsid: DTXSID501001886
formula: C34H27N2O3
inchikey: YKLUJINSXJBFAI-UHFFFAOYSA-M
norman_susdat_id: NS00059971
pubchem_cid: 93482927
smiles: [Cl-].O=C(O)C=1C=CC=CC1C=2C=3C=CC(=CC3[O+]=C4C=C(C=CC42)NC=5C=CC=CC5C)NC=6C=CC=CC6C
inchi:
InChI=1/C34H26N2O3.ClH/c1-21-9-3-7-13-29(21)35-23-15-17-27-31(19-23)39-32-20-24(36-30-14-8-4-10-22(30)2)16-18-28(32)33(27)25-11-5-6-12-26(25)34(37)38;/h3-20,35-36H,1-2H3;1H


name: Benzene-1,3,5-tricarboxylic acid, compound with 4,5-dihydro-2-phenyl-1H-imidazole (1:1)
cas: 81285-19-0
formula: C9H10N2.C9H6O6
inchikey: GFTQTSPNASGPJZ-UHFFFAOYSA-N
norman_susdat_id: NS00090314
smiles: OC(=O)c1cc(cc(c1)C(=O)O)C(=O)O.C2CN=C(N2)c3ccccc3
inchi:
InChI=1/C9H10N2.C9H6O6/c1-2-4-8(5-3-1)9-10-6-7-11-9;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-5H,6-7H2,(H,10,11);1-3H,(H,10,11)(H,12,13)(H,14,15)


name: a-[(9,10-dihydro-9,10-dioxo-1-anthryl)azo]-1,4-dihydro-4-oxoquinazoline-2-acetonitrile
cas: 81286-11-5
formula: C24H13N5O3
inchikey: QWKKQITZTXXUCK-UHFFFAOYSA-N
norman_susdat_id: NS00061635
pubchem_cid: NA
smiles: N#CC(N=NC1=CC=CC=2C(=O)C=3C=CC=CC3C(=O)C12)C4=NC(=O)C=5C=CC=CC5N4
inchi:
InChI=1/C24H13N5O3/c25-12-19(23-26-17-10-4-3-8-15(17)24(32)27-23)29-28-18-11-5-9-16-20(18)22(31)14-7-2-1-6-13(14)21(16)30/h1-11,19H,(H,26,27,32)


