# cl_id

name: N-Decyl-2,2,3,3,4,4,4-heptafluorobutanamide
cas: 120219-44-5
dtxsid: DTXSID20895955
formula: C14H22F7NO
inchikey: MJKJTIXPWVPDKF-UHFFFAOYSA-N
norman_susdat_id: NS00109717
smiles: CCCCCCCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C14H22F7NO/c1-2-3-4-5-6-7-8-9-10-22-11(23)12(15,16)13(17,18)14(19,20)21/h2-10H2,1H3,(H,22,23)


name: 1,1'-(Piperazine-1,4-diyl)bis(heptafluorobutan-1-one)
cas: 120219-50-3
dtxsid: DTXSID60896729
formula: C12H8F14N2O2
inchikey: POJOTJRIJQZXPG-UHFFFAOYSA-N
norman_susdat_id: NS00111155
smiles: FC(F)(F)C(F)(F)C(F)(F)C(=O)N1CCN(CC1)C(=O)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C12H8F14N2O2/c13-7(14,9(17,18)11(21,22)23)5(29)27-1-2-28(4-3-27)6(30)8(15,16)10(19,20)12(24,25)26/h1-4H2


name: C.I. Reactive blue 176
cas: 120250-25-1
chemspiderid: 7850949
formula: C25H19Cl1N10O16S5
inchikey: RAZBZSZIUMDHTB-OWGBVYLPSA-I
norman_susdat_id: NS00020940
pubchem_cid: NA
inchi:
InChI=1S/C25H19ClN10O16S5/c26-23-30-24(28)32-25(31-23)29-10-1-3-14(54(41,42)43)12(7-10)33-36-21-17(57(50,51)52)6-9-5-16(56(47,48)49)20(19(27)18(9)22(21)37)35-34-13-8-11(53(38,39)40)2-4-15(13)55(44,45)46/h1-8,37H,27H2,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H3,28,29,30,31,32)/b35-34+,36-33+

smiles:
[Na+].[Na+].[Na+].[Na+].[Na+].Nc1nc(Nc2cc(N=Nc3c(cc4cc(c(N=Nc5c(ccc(c5)S(=O)(=O)O)S(=O)(=O)O)c(N)c4c3O)S(=O)(=O)O)S(=O)(=O)O)c(cc2)S(=O)(=O)O)nc(Cl)n1


name: 2,2,3,3,4,4,4-Heptafluoro-N-undecylbutanamide
cas: 120253-76-1
dtxsid: DTXSID50895968
formula: C15H24F7NO
inchikey: QKUCBJOOBNTYEJ-UHFFFAOYSA-N
norman_susdat_id: NS00110749
smiles: CCCCCCCCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C15H24F7NO/c1-2-3-4-5-6-7-8-9-10-11-23-12(24)13(16,17)14(18,19)15(20,21)22/h2-11H2,1H3,(H,23,24)


name: Spebrutinib
cas: 1202757-89-8
formula: C22H22FN5O3
inchikey: KXBDTLQSDKGAEB-UHFFFAOYSA-N
norman_susdat_id: NS00072971
pubchem_cid: 59174488
smiles: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1
inchi:
InChI=1S/C22H22FN5O3/c1-3-20(29)25-16-5-4-6-17(13-16)26-21-19(23)14-24-22(28-21)27-15-7-9-18(10-8-15)31-12-11-30-2/h3-10,13-14H,1,11-12H2,2H3,(H,25,29)(H2,24,26,27,28)


name: Dorzolamide
cas: 120279-96-1
chebiid: CHEBI:4702
chemspiderid: 4447604
dtxsid: DTXSID7022960
formula: C10H16N2O4S3
inchikey: IAVUPMFITXYVAF-XPUUQOCRSA-N
norman_susdat_id: NS00001504
pubchem_cid: 5284549
smiles: CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(N)(=O)=O
inchi:
InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1


name: Atenolol-D7
cas: 1202864-50-3
chemspiderid: 24533441
formula: C14H22N2O3
inchikey: METKIMKYRPQLGS-SVMCCORHSA-N
norman_susdat_id: NS00101028
pubchem_cid: 46780487
smiles: [2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])NCC(COc1ccc(cc1)CC(=O)N)O
inchi:
InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)/i1D3,2D3,10D


name: Cetrorelix
cas: 120287-85-6
chebiid: CHEBI:59224
inchikey: SBNPWPIBESPSIF-MHWMIDJBSA-N
norman_susdat_id: NS00078781
smiles:
C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCNC(=O)N)NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc3cccnc3)NC(=O)[C@@H](Cc4ccc(cc4)Cl)NC(=O)[C@@H](Cc5ccc6ccccc6c5)NC(=O)C


cas: 120298-38-6
chemspiderid: 8625218
dtxsid: DTXSID40440163
formula: C10H14N2O5S3
inchikey: MQRCTNZVQVRCRD-XNCJUZBTSA-N
norman_susdat_id: NS00005963
pubchem_cid: 10449801
smiles: C[C@H]1C[C@H](NC(C)=O)c2cc(sc2S1(=O)=O)S(N)(=O)=O
name:
N-[(4S,6S)-6-Methyl-7,7-dioxo-2-sulfamoyl-4,5,6,7-tetrahydro-7lambda~6~-thieno[2,3-b]thiopyran-4-yl]acetamide

inchi:
InChI=1S/C10H14N2O5S3/c1-5-3-8(12-6(2)13)7-4-9(20(11,16)17)18-10(7)19(5,14)15/h4-5,8H,3H2,1-2H3,(H,12,13)(H2,11,16,17)/t5-,8-/m0/s1


name: Unoprostone
cas: 120373-36-6
chebiid: CHEBI:39455
dtxsid: DTXSID80905120
formula: C22H38O5
inchikey: TVHAZVBUYQMHBC-SNHXEXRGSA-N
norman_susdat_id: NS00070396
pubchem_cid: 5311236
smiles: CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=CCCCC(=O)O
inchi:
InChI=1S/C22H38O5/c1-2-3-4-5-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-7-10-13-22(26)27/h6,9,18-21,24-25H,2-5,7-8,10-16H2,1H3,(H,26,27)/b9-6-/t18-,19-,20+,21-/m1/s1


name: (5a,6a)-7,8-didehydro-4,5-epoxy-17-methylmorphinan-3,6-diyl bispyridine-3-carboxylate hydrochloride
cas: 12040-41-4
formula: C29H25N3O5.ClH
inchikey: LYSPLNOMQZTGCM-IOZAQTAYSA-N
norman_susdat_id: NS00085960
smiles: Cl.CN1CC[C@]23[C@H]4Oc5c(OC(=O)c6cccnc6)ccc(C[C@@H]1[C@@H]2C=C[C@@H]4OC(=O)c7cccnc7)c35
inchi:
InChI=1/C29H25N3O5.ClH/c1-32-13-10-29-20-7-9-23(36-28(34)19-5-3-12-31-16-19)26(29)37-25-22(8-6-17(24(25)29)14-21(20)32)35-27(33)18-4-2-11-30-15-18;/h2-9,11-12,15-16,20-21,23,26H,10,13-14H2,1H3;1H


name: Androstenol
cas: 12041-97-3
dtxsid: DTXSID70923393
formula: C19H30O
inchikey: WNWFENBGTAICPU-HQEMIIEJSA-N
norman_susdat_id: NS00053696
pubchem_cid: 21124472
smiles: OC1=CCCC2CCC3C4CCCC4(C)CCC3C12C
inchi:
InChI=1/C19H30O/c1-18-11-4-6-15(18)14-9-8-13-5-3-7-17(20)19(13,2)16(14)10-12-18/h7,13-16,20H,3-6,8-12H2,1-2H3


name: Biapenem | L-627
cas: 120410-24-4
dtxsid: DTXSID90861263
formula: C15H19N4O4S
inchikey: MRMBZHPJVKCOMA-YJFSRANCSA-O
norman_susdat_id: NS00069190
pubchem_cid: 71340
smiles: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12
inchi:
InChI=1S/C15H18N4O4S/c1-7-11-10(8(2)20)14(21)19(11)12(15(22)23)13(7)24-9-3-17-5-16-6-18(17)4-9/h5-11,20H,3-4H2,1-2H3/p+1/t7-,8-,10-,11-/m1/s1


name: 1-O-Octyl-2-heptylphosphonylglycero-3-phosphoethanolamine
cas: 120411-63-4
dtxsid: DTXSID00152856
formula: C20H45NO8P2
inchikey: RCCNUBYROFOKAU-HXUWFJFHSA-N
norman_susdat_id: NS00071278
pubchem_cid: 129148
smiles: CCCCCCCCOC[C@H](CO[P@@](=O)(O)OCCN)O[P@](=O)(O)CCCCCCC
inchi:
InChI=1S/C20H45NO8P2/c1-3-5-7-9-10-12-15-26-18-20(19-28-31(24,25)27-16-14-21)29-30(22,23)17-13-11-8-6-4-2/h20H,3-19,21H2,1-2H3,(H,22,23)(H,24,25)/t20-/m1/s1


name: calcium bis{4-[(E)-(5-carbamoyl-2-methoxyphenyl)diazenyl]-3-hydroxy-2-naphthoate}
cas: 1204232-63-2
inchikey: XZGZPCYZPCSKRZ-JTVZJQPRSA-L
norman_susdat_id: NS00078095
smiles:
C(N)(=O)C=1C=CC(=C(C1)/N=N/C1=C(C(=CC2=CC=CC=C12)C(=O)[O-])O)OC.C(N)(=O)C=1C=CC(=C(C1)/N=N/C1=C(C(=CC2=CC=CC=C12)C(=O)[O-])O)OC.[Ca+2]


name: Taranabant
cas: 1204240-86-7
dtxsid: DTXSID60220464
formula: C27H25ClF3N3O2
inchikey: QLYKJCMUNUWAGO-GAJHUEQPSA-N
norman_susdat_id: NS00071837
pubchem_cid: 11226090
smiles: C[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
inchi:
InChI=1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)/t17-,23+/m0/s1


name: 4-Chloro-5-(4-iodophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
cas: 1204298-64-5
chemspiderid: 24765091
dtxsid: DTXSID60679852
formula: C12H8ClIN4
inchikey: VWCZWHLJXUQJTO-UHFFFAOYSA-N
norman_susdat_id: NS00000724
pubchem_cid: 51341940
smiles: NC1=NC2=C(C(=CN2)C2=CC=C(I)C=C2)C(Cl)=N1
inchi:
InChI=1S/C16H25N3O5S/c1-3-19-7-5-6-10(19)9-18-16(22)11-8-12(25(23,24)4-2)13(17)15(21)14(11)20/h8,10,20-21H,3-7,9,17H2,1-2H3,(H,18,22)


name: Trimagnesium diarsenide
cas: 12044-49-4
formula: As2Mg3
inchi: InChI=1/6As2H3.3Mg/c6*1-2;;;/h6*1H,2H2;;;/q6*-1;3*+2
inchikey: UXBKKPGZOJAXOT-UHFFFAOYSA-N
norman_susdat_id: NS00085967
smiles:
[Mg+2].[Mg+2].[Mg+2].[AsH]=[AsH2-].[AsH]=[AsH2-].[AsH]=[AsH2-].[AsH]=[AsH2-].[AsH]=[AsH2-].[AsH]=[AsH2-]


name: TMC-647055
cas: 1204416-97-6
dtxsid: DTXSID90152860
formula: C32H38N4O6S
inchikey: UOBYJVFBFSLCTQ-UHFFFAOYSA-N
norman_susdat_id: NS00072997
pubchem_cid: 44556044
smiles: COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)/C(O)=N/S(=O)(=O)N(C)CCOCCN(C)C1=O
inchi:
InChI=1S/C32H38N4O6S/c1-34-13-15-42-16-14-35(2)43(39,40)33-31(37)22-9-11-27-28(19-22)36-20-24(32(34)38)17-23-18-25(41-3)10-12-26(23)30(36)29(27)21-7-5-4-6-8-21/h9-12,17-19,21H,4-8,13-16,20H2,1-3H3,(H,33,37)


name: Deramciclane
cas: 120444-71-5
dtxsid: DTXSID10152862
formula: C20H31NO
inchikey: QOBGWWQAMAPULA-RLLQIKCJSA-N
norman_susdat_id: NS00069158
pubchem_cid: 119590
smiles: CN(C)CCO[C@]1(c2ccccc2)C[C@H]2CC[C@]1(C)C2(C)C
inchi:
InChI=1S/C20H31NO/c1-18(2)17-11-12-19(18,3)20(15-17,22-14-13-21(4)5)16-9-7-6-8-10-16/h6-10,17H,11-15H2,1-5H3/t17-,19-,20+/m1/s1


name: 4-phenylfentanyl
cas: 120448-97-7
formula: C28H32N2O
inchikey: BXCJXJLHYMWMQU-UHFFFAOYSA-N
norman_susdat_id: NS00071789
pubchem_cid: 10319503
smiles: CCC(=O)N(c1ccccc1)C1(c2ccccc2)CCN(CCc2ccccc2)CC1
inchi:
InChI=1S/C28H32N2O/c1-2-27(31)30(26-16-10-5-11-17-26)28(25-14-8-4-9-15-25)19-22-29(23-20-28)21-18-24-12-6-3-7-13-24/h3-17H,2,18-23H2,1H3


name: Samidorphan
cas: 1204592-75-5
formula: C21H26N2O4
inchikey: RYIDHLJADOKWFM-MAODMQOUSA-N
norman_susdat_id: NS00071817
pubchem_cid: 11667832
smiles: NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCC(=O)C3
inchi:
InChI=1S/C21H26N2O4/c22-19(26)15-4-3-13-9-16-21(27)6-5-14(24)10-20(21,17(13)18(15)25)7-8-23(16)11-12-1-2-12/h3-4,12,16,25,27H,1-2,5-11H2,(H2,22,26)/t16-,20-,21-/m1/s1


name: 1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluorotetradec-7-ene
cas: 120464-26-8
dtxsid: DTXSID70895389
formula: C14H15F13
inchikey: JNMMIYWYYKPWFO-UHFFFAOYSA-N
norman_susdat_id: NS00111399
smiles: CCCCCCC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C14H15F13/c1-2-3-4-5-6-7-8-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h7-8H,2-6H2,1H3


name: 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorohexadec-7-ene
cas: 120464-27-9
dtxsid: DTXSID10379855
formula: C16H19F13
inchikey: UFXJXRIUXCGTRG-UHFFFAOYSA-N
norman_susdat_id: NS00109150
smiles: CCCCCCCCC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C16H19F13/c1-2-3-4-5-6-7-8-9-10-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h9-10H,2-8H2,1H3


name: 2-{5-[4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazin-2-yl}propan-2-ol
cas: 1204975-42-7
formula: C25H32N6O
inchikey: POERAARDVFVDLO-QGZVFWFLSA-N
norman_susdat_id: NS00073323
pubchem_cid: 45100669
smiles: Cc1c(Cc2ccccc2)nnc(N2CCN(c3cnc(C(C)(C)O)cn3)[C@H](C)C2)c1C
inchi:
InChI=1S/C25H32N6O/c1-17-16-30(11-12-31(17)23-15-26-22(14-27-23)25(4,5)32)24-19(3)18(2)21(28-29-24)13-20-9-7-6-8-10-20/h6-10,14-15,17,32H,11-13,16H2,1-5H3/t17-/m1/s1


cas: 120498-03-5
dtxsid: DTXSID30106448
norman_susdat_id: NS00074345
name:
N-butyl-2,2,6,6-tetramethylpiperidin-4-amine, oligomeric reaction products with N,N'-bis(3-aminopropyl)ethylenediamine and 2,4,6-trichloro-1,3,5-triazine


name: Anastrozole
cas: 120511-73-1
chebiid: CHEBI:2704
chemspiderid: 2102
dtxsid: DTXSID9022607
formula: C17H19N5
inchikey: YBBLVLTVTVSKRW-UHFFFAOYSA-N
norman_susdat_id: NS00005588
pubchem_cid: 2187
smiles: CC(C)(C#N)c1cc(Cn2cncn2)cc(c1)C(C)(C)C#N
inchi:
InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3


name: N1-(1-Azabicyclo[2.2.2]oct-3-yl)-3-chlorobenzamide
cas: 120570-07-2
chemspiderid: 2081216
formula: C14H17Cl1N2O1
inchikey: NFCKUDVYRHEVOM-UHFFFAOYSA-N
norman_susdat_id: NS00016950
pubchem_cid: 2802540
smiles: C1CN2CCC1C(C2)NC(=O)C3=CC(=CC=C3)Cl
inchi:
InChI=1S/C14H17ClN2O/c15-12-3-1-2-11(8-12)14(18)16-13-9-17-6-4-10(13)5-7-17/h1-3,8,10,13H,4-7,9H2,(H,16,18)


name: (17β)-3-[(Trimethylsilyl)oxy]estra-1,3,5(10)-trien-17-ol perfluorobutanoate
cas: 120623-45-2
dtxsid: DTXSID00897477
formula: C25H31F7O3Si
inchikey: SKCZEAZINGMGHC-KOVVAJLHSA-N
norman_susdat_id: NS00109099
inchi:
InChI=1S/C25H31F7O3Si/c1-22-12-11-17-16-8-6-15(35-36(2,3)4)13-14(16)5-7-18(17)19(22)9-10-20(22)34-21(33)23(26,27)24(28,29)25(30,31)32/h6,8,13,17-20H,5,7,9-12H2,1-4H3/t17-,18-,19+,20+,22+/m1/s1

smiles:
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(O[Si](C)(C)C)=CC=C4[C@@]3([H])CC[C@]12C)OC(=O)C(F)(F)C(F)(F)C(F)(F)F


cas: 1206450-09-0
dtxsid: DTXSID30882770
norman_susdat_id: NS00109961
name:
2-Propenoic acid, esters, 2-methyl-, 2-hydroxyethyl ester, polymer with 1-ethenyl-2-pyrrolidinone, 2-propenoic acid and 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-propenoate


cas: 1206450-10-3
dtxsid: DTXSID70897626
norman_susdat_id: NS00111539
name:
2-Propenoic acid, 2-methyl-, 2-hydroxyethyl ester, polymer with 1-ethenyl-2-pyrrolidinone, 2-propenoic acid and 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-propenoate, sodium salt


name: Trefentanil
cas: 120656-93-1
dtxsid: DTXSID80152955
formula: C25H31FN6O2
inchikey: RJSCINHYBGMIFT-UHFFFAOYSA-N
norman_susdat_id: NS00068307
smiles: CCC(=O)N(c1ccccc1F)C1(c2ccccc2)CCN(CCn2nnn(CC)c2=O)CC1
inchi:
InChI=1S/C25H31FN6O2/c1-3-23(33)32(22-13-9-8-12-21(22)26)25(20-10-6-5-7-11-20)14-16-29(17-15-25)18-19-31-24(34)30(4-2)27-28-31/h5-13H,3-4,14-19H2,1-2H3


cas: 1206799-15-6
dtxsid: DTXSID20659635
formula: C30H22F2N6O3
inchikey: QHADVLVFMKEIIP-UHFFFAOYSA-N
norman_susdat_id: NS00073097
pubchem_cid: 44603533
smiles: Cc1ccc(C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3-c3cn[nH]c3)c(F)c2)c(=O)n1-c1ccc(F)cc1
name:
N-(3-Fluoro-4-{[1-methyl-6-(1H-pyrazol-4-yl)-1H-indazol-5-yl]oxy}phenyl)-1-(4-fluorophenyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

inchi:
InChI=1S/C30H22F2N6O3/c1-17-3-9-23(30(40)38(17)22-7-4-20(31)5-8-22)29(39)36-21-6-10-27(25(32)12-21)41-28-11-18-16-35-37(2)26(18)13-24(28)19-14-33-34-15-19/h3-16H,1-2H3,(H,33,34)(H,36,39)


name: Zinc dodecylbenzenesulphonate
cas: 12068-16-5
formula: C18H30O3S.1/2Zn
inchikey: NMOHFBPSMIYLGY-UHFFFAOYSA-L
norman_susdat_id: NS00085503
smiles: [Zn+2].CCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].CCCCCCCCCCCCc2ccccc2S(=O)(=O)[O-]
inchi:
InChI=1/2C18H30O3S.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;/h2*12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);/q;;+2/p-2


name: Disodium 17-(nonylphenoxy)-3,6,9,12,15-pentaoxaheptadecan-1-yl phosphate
cas: 12068-19-8
formula: C27H49O10P.2Na
inchikey: CJTHWALQKUQIMW-UHFFFAOYSA-L
norman_susdat_id: NS00085600
smiles: [Na+].[Na+].CCCCCCCCCc1ccccc1OCCOCCOCCOCCOCCOCCOP(=O)([O-])[O-]
inchi:
InChI=1/C27H49O10P.2Na/c1-2-3-4-5-6-7-8-11-26-12-9-10-13-27(26)36-24-22-34-20-18-32-16-14-31-15-17-33-19-21-35-23-25-37-38(28,29)30;;/h9-10,12-13H,2-8,11,14-25H2,1H3,(H2,28,29,30);;/q;2*+1/p-2


name: Midostaurin
cas: 120685-11-2
chebiid: CHEBI:63452
formula: C35H30N4O4
inchikey: BMGQWWVMWDBQGC-IIFHNQTCSA-N
norman_susdat_id: NS00073185
pubchem_cid: 9829523
smiles: CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
inchi:
InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/m1/s1


name: 1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-iodododecane
cas: 120695-82-1
dtxsid: DTXSID80382179
formula: C12H12F13I
inchikey: BEQLOSVHRBTANS-UHFFFAOYSA-N
norman_susdat_id: NS00111576
smiles: CCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C12H12F13I/c1-2-3-4-6(26)5-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h6H,2-5H2,1H3


name: 2-({[3-(methylsulfanyl)phenyl]carbamoyl}oxy)ethyl prop-2-enoate
cas: 1207339-61-4
chemspiderid: 29303915
formula: C13H15N1O4S1
inchikey: FYRZOXZLXPDHOF-UHFFFAOYSA-N
norman_susdat_id: NS00008489
pubchem_cid: 59273262
smiles: CSc1cccc(NC(=O)OCCOC(=O)C=C)c1
inchi:
InChI=1S/C13H15NO4S/c1-3-12(15)17-7-8-18-13(16)14-10-5-4-6-11(9-10)19-2/h3-6,9H,1,7-8H2,2H3,(H,14,16)


name: GDC-0349
cas: 1207360-89-1
dtxsid: DTXSID40152996
formula: C24H32N6O3
inchikey: RGJOJUGRHPQXGF-INIZCTEOSA-N
norman_susdat_id: NS00073071
pubchem_cid: 59239165
smiles: CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(C2COC2)C3)cc1
inchi:
InChI=1S/C24H32N6O3/c1-3-25-24(31)26-18-6-4-17(5-7-18)22-27-21-12-29(19-14-33-15-19)9-8-20(21)23(28-22)30-10-11-32-13-16(30)2/h4-7,16,19H,3,8-15H2,1-2H3,(H2,25,26,31)/t16-/m0/s1


name: Talazoparib
cas: 1207456-01-6
formula: C19H14F2N6O
inchikey: HWGQMRYQVZSGDQ-HZPDHXFCSA-N
norman_susdat_id: NS00072968
smiles: Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1
inchi:
InChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m1/s1


name: Triethyldialuminium trichloride
cas: 12075-68-2
formula: C6H15Al2Cl3
inchikey: DBINYUAUWPSIHI-UHFFFAOYSA-M
norman_susdat_id: NS00085637
smiles: CC[Al-]1(Cl)[Cl+][Al-](CC)(CC)[Cl+]1
inchi:
InChI=1/3C2H5.2Al.ClH.2Cl/c3*1-2;;;;;/h3*1H2,2H3;;;1H;;/q;;;;-1;;2*+1/p-1/rC6H15Al2Cl3/c1-4-7(5-2)10-8(9,6-3)11-7/h4-6H2,1-3H3


name: Dichlorobis(<U+03B7>5-cyclopenta-2,4-dien-1-yl)vanadium
cas: 12083-48-6
formula: C10H10Cl2V
inchikey: MDWJZZZKWHLMQP-UHFFFAOYSA-L
norman_susdat_id: NS00085538
smiles: Cl[V](Cl)(C1C=CC=C1)C2C=CC=C2
inchi:
InChI=1/2C5H5.2ClH.V/c2*1-2-4-5-3-1;;;/h2*1-5H;2*1H;/q;;;;+2/p-2/rC10H10Cl2V/c11-13(12,9-5-1-2-6-9)10-7-3-4-8-10/h1-10H


name: N6022
cas: 1208315-24-5
formula: C24H22N4O3
inchikey: YVPGZQLRPAGKLA-UHFFFAOYSA-N
norman_susdat_id: NS00072878
pubchem_cid: 44623946
smiles: Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2ccnc2)cc1
inchi:
InChI=1S/C24H22N4O3/c1-16-14-18(24(25)31)4-9-21(16)28-20(8-11-23(29)30)7-10-22(28)17-2-5-19(6-3-17)27-13-12-26-15-27/h2-7,9-10,12-15H,8,11H2,1H3,(H2,25,31)(H,29,30)


name: Tricyclopentadienyldysprosium
cas: 12088-04-9
formula: C15H15Dy
inchikey: QRZGRXNKXUPIMD-UHFFFAOYSA-N
norman_susdat_id: NS00085589
smiles: C1C=CC=C1[Dy](C2=CC=CC2)C3=CC=CC3
inchi:
InChI=1/3C5H5.Dy/c3*1-2-4-5-3-1;/h3*1-3H,4H2;/rC15H15Dy/c1-2-8-13(7-1)16(14-9-3-4-10-14)15-11-5-6-12-15/h1-7,9,11H,8,10,12H2


name: Desfuroyl Ceftiofur
cas: 120882-22-6
chemspiderid: 7851307
formula: C14H15N5O5S3
inchikey: OITCOWCNESRWSM-UHFFFAOYSA-N
norman_susdat_id: NS00040615
pubchem_cid: 5487205
smiles: CON=C(C(=O)NC1C2SCC(CS)=C(N2C1=O)C(O)=O)c1csc(N)n1
inchi:
InChI=1S/C14H15N5O5S3/c1-24-18-7(6-4-27-14(15)16-6)10(20)17-8-11(21)19-9(13(22)23)5(2-25)3-26-12(8)19/h4,8,12,25H,2-3H2,1H3,(H2,15,16)(H,17,20)(H,22,23)


cas: 120895-92-3
dtxsid: DTXSID80882907
norman_susdat_id: NS00111679
name:
Poly[oxy(1,1,2,2,3,3-hexafluoro-1,3-propanediyl)], .alpha.-(2-carboxy-1,1,2,2-tetrafluoroethyl)-.omega.-(1,1,2,2,3,3,3-heptafluoropropoxy)-


name: Amidosulfuron
cas: 120923-37-7
chebiid: CHEBI:2635
chemspiderid: 82874
dtxsid: DTXSID7057945
formula: C9H15N5O7S2
inchikey: CTTHWASMBLQOFR-UHFFFAOYSA-N
norman_susdat_id: NS00000555
pubchem_cid: 91777
smiles: O=C(Nc1nc(OC)cc(OC)n1)NS(=O)(=O)N(C)S(=O)(=O)C
eea_notation: CAS_120923-37-7
inchi:
InChI=1S/C9H15N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H2,10,11,12,13,15)


name: 9-(9,10-dihydroacridin-9-yl)-9,10-dihydroacridine (VI)
cas: 120928-04-3
chemspiderid: 9069020
formula: C26H20N2
inchikey: PWBKDZWODDXCDC-UHFFFAOYSA-N
norman_susdat_id: NS00001080
pubchem_cid: 10893757
smiles: N1c2ccccc2C(C2c3ccccc3Nc3ccccc23)c2ccccc12
inchi:
InChI=1S/C26H20N2/c1-5-13-21-17(9-1)25(18-10-2-6-14-22(18)27-21)26-19-11-3-7-15-23(19)28-24-16-8-4-12-20(24)26/h1-16,25-28H


name: Fenazaquin
cas: 120928-09-8
chebiid: CHEBI:38593
chemspiderid: 77874
dtxsid: DTXSID4040476
formula: C20H22N2O1
inchikey: DMYHGDXADUDKCQ-UHFFFAOYSA-N
norman_susdat_id: NS00006654
pubchem_cid: 86356
smiles: CC(C)(C)c1ccc(CCOc2ncnc3ccccc23)cc1
eea_notation: CAS_120928-09-8
inchi:
InChI=1S/C20H22N2O/c1-20(2,3)16-10-8-15(9-11-16)12-13-23-19-17-6-4-5-7-18(17)21-14-22-19/h4-11,14H,12-13H2,1-3H3


name: Bis[N-methyl(perfluorobutyl)sulfonamidoethyl]phosphoric acid
cas: 120945-47-3
dtxsid: DTXSID30893346
formula: C14H15F18N2O8PS2
inchikey: WAMDJIYFKLYZRR-UHFFFAOYSA-N
norman_susdat_id: NS00109993
smiles: CN(CCOP(O)(=O)OCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C14H15F18N2O8PS2/c1-33(44(37,38)13(29,30)9(19,20)7(15,16)11(23,24)25)3-5-41-43(35,36)42-6-4-34(2)45(39,40)14(31,32)10(21,22)8(17,18)12(26,27)28/h3-6H2,1-2H3,(H,35,36)


name: 2-(1-Chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1H-1,2,4-triazol-1-yl)-2-propanol
cas: 120983-64-4
chebiid: CHEBI:177046
chemspiderid: 106612
dtxsid: DTXSID3044338
formula: C14H15Cl2N3O1
inchikey: HHUQPWODPBDTLI-UHFFFAOYSA-N
norman_susdat_id: NS00010886
pubchem_cid: 119361
smiles: OC(CN1C=NC=N1)(CC1=CC=CC=C1Cl)C1(Cl)CC1
inchi:
InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2


name: Cinerin II
cas: 121-20-0
chebiid: CHEBI:3707
chemspiderid: 4520910
dtxsid: DTXSID9041788
formula: C21H28O5
inchikey: SHCRDCOTRILILT-WOBDGSLYSA-N
norman_susdat_id: NS00020941
pubchem_cid: 5281548
smiles: COC(=O)/C(=C/[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(=C2C)C/C=CC)C1(C)C)/C
inchi:
InChI=1S/C21H28O5/c1-7-8-9-14-13(3)17(11-16(14)22)26-20(24)18-15(21(18,4)5)10-12(2)19(23)25-6/h7-8,10,15,17-18H,9,11H2,1-6H3/b8-7-,12-10+/t15-,17+,18+/m1/s1


name: Pyrethrin I
cas: 121-21-1
chemspiderid: 4521834
dtxsid: DTXSID4034499
formula: C21H28O3
inchikey: ROVGZAWFACYCSP-UHFFFAOYSA-N
norman_susdat_id: NS00009290
pubchem_cid: 579153
smiles: CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=CC=C)=C2C)C1(C)C
inchi:
InChI=1S/C21H28O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h7-9,11,16,18-19H,1,10,12H2,2-6H3


name: Oxiglutatione
cas: 121-24-4
chebiid: CHEBI:17858
chemspiderid: 35294184
dtxsid: DTXSID5048972
formula: C20H32N6O12S2
inchikey: YPZRWBKMTBYPTK-BJDJZHNGSA-N
norman_susdat_id: NS00014868
pubchem_cid: NA
smiles: O=C(NC(C(=O)NCC(=O)O)CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)CCC(C(=O)O)N
inchi:
InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1


name: Amprolium
cas: 121-25-5
chebiid: CHEBI:85265
formula: C14H19N4.Cl
inchikey: LCTXBFGHZLGBNU-UHFFFAOYSA-M
norman_susdat_id: NS00100289
smiles: [Cl-].CCCc1ncc(C[n+]2ccccc2C)c(N)n1
inchi:
InChI=1/C14H19N4.ClH/c1-3-6-13-16-9-12(14(15)17-13)10-18-8-5-4-7-11(18)2;/h4-5,7-9H,3,6,10H2,1-2H3,(H2,15,16,17);1H/q+1;/p-1


name: Pyrethrin II
cas: 121-29-9
chemspiderid: 4444882
dtxsid: DTXSID2042353
formula: C22H28O5
inchikey: VJFUPGQZSXIULQ-UHFFFAOYSA-N
norman_susdat_id: NS00002961
pubchem_cid: 583586
smiles: COC(=O)C(C)=CC1C(C(=O)OC2CC(=O)C(CC=CC=C)=C2C)C1(C)C
inchi:
InChI=1S/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-9,11,16,18-19H,1,10,12H2,2-6H3


name: Benzoic acid, 3,5-disulfo-
cas: 121-48-2
chemspiderid: 60484
dtxsid: DTXSID6059524
formula: C7H6O8S2
inchikey: LZRAAMHXKXNHEF-UHFFFAOYSA-N
norman_susdat_id: NS00023961
pubchem_cid: 67137
smiles: OC(=O)c1cc(cc(c1)S(=O)(=O)O)S(=O)(=O)O
inchi:
InChI=1S/C7H6O8S2/c8-7(9)4-1-5(16(10,11)12)3-6(2-4)17(13,14)15/h1-3H,(H,8,9)(H,10,11,12)(H,13,14,15)


name: Benzethonium
cas: 121-54-0
chebiid: CHEBI:94725
chemspiderid: 2245
formula: C27H42N1O2
inchikey: SIYLLGKDQZGJHK-UHFFFAOYSA-N
norman_susdat_id: NS00010384
pubchem_cid: 2335
smiles: CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCC[N+](C)(C)Cc2ccccc2
inchi:
InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1


name: 4-Dodecylbenzenesulfonic acid (C12-LAS Linear)
cas: 121-65-3
chebiid: CHEBI:149776
chemspiderid: 8172
dtxsid: DTXSID8050443
formula: C18H30O3S1
inchikey: KWXICGTUELOLSQ-UHFFFAOYSA-N
norman_susdat_id: NS00001378
pubchem_cid: 8485
smiles: CCCCCCCCCCCCc1ccc(cc1)S(O)(=O)=O
inchi:
InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21/h13-16H,2-12H2,1H3,(H,19,20,21)


name: Butanedioic acid, [(4-sulfophenyl)hydrazono]-, 1,4-diethyl ester
cas: 121-94-8
chemspiderid: 7845515
dtxsid: DTXSID5059535
formula: C14H18N2O7S1
inchikey: XNVPROHJLYURRG-UHFFFAOYSA-N
norman_susdat_id: NS00023979
pubchem_cid: 67142
smiles: CCOC(=O)C/C(=NNc1ccc(cc1)S(=O)(=O)O)/C(=O)OCC
inchi:
InChI=1S/C14H18N2O7S/c1-3-22-13(17)9-12(14(18)23-4-2)16-15-10-5-7-11(8-6-10)24(19,20)21/h5-8,15H,3-4,9H2,1-2H3,(H,19,20,21)/b16-12+


name: N-Acetylserotonin
cas: 1210-83-9
chebiid: CHEBI:17697
chemspiderid: 879
dtxsid: DTXSID00153106
formula: C12H14N2O2
inchikey: MVAWJSIDNICKHF-UHFFFAOYSA-N
norman_susdat_id: NS00014788
pubchem_cid: 903
smiles: CC(=O)NCCC1=CNC2=C1C=C(C=C2)O
inchi:
InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)


name: JZL195
cas: 1210004-12-8
chemspiderid: 24655100
formula: C24H23N3O5
inchikey: QNYRAEKLMNDRFY-UHFFFAOYSA-N
norman_susdat_id: NS00017577
pubchem_cid: 46232606
smiles: O=C(N1CCN(CC1)Cc1cccc(c1)Oc1ccccc1)Oc1ccc(cc1)N(=O)=O
inchi:
InChI=1S/C24H23N3O5/c28-24(32-22-11-9-20(10-12-22)27(29)30)26-15-13-25(14-16-26)18-19-5-4-8-23(17-19)31-21-6-2-1-3-7-21/h1-12,17H,13-16,18H2


name: Simvastatin carboxylic acid
cas: 121009-77-6
chebiid: CHEBI:169041
chemspiderid: 58263
dtxsid: DTXSID60880249
formula: C25H40O6
inchikey: XWLXKKNPFMNSFA-HGQWONQESA-N
norman_susdat_id: NS00040771
pubchem_cid: 64718
smiles: CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)[C@@H]12
inchi:
InChI=1S/C25H40O6/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29)/t15-,16-,18+,19+,20-,21-,23-/m0/s1


name: Nelarabine
cas: 121032-29-9
chemspiderid: 133199
dtxsid: DTXSID6046842
formula: C11H15N5O5
inchikey: IXOXBSCIXZEQEQ-KBNQYOMWSA-N
norman_susdat_id: NS00002328
pubchem_cid: 151121
smiles: COc1nc(N)nc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@@H]1O
inchi:
InChI=1S/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6-,7+,10?/m1/s1


name: Ertugliflozin
cas: 1210344-57-2
dtxsid: DTXSID40153120
formula: C22H25ClO7
inchikey: MCIACXAZCBVDEE-CUUWFGFTSA-N
norman_susdat_id: NS00072894
pubchem_cid: 44814423
smiles: CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1
inchi:
InChI=1S/C22H25ClO7/c1-2-28-16-6-3-13(4-7-16)9-14-10-15(5-8-17(14)23)22-20(27)18(25)19(26)21(11-24,30-22)12-29-22/h3-8,10,18-20,24-27H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22-/m0/s1


cas: 121065-52-9
dtxsid: DTXSID70882931
norman_susdat_id: NS00111342
name:
2-Propenoic acid, 2-methyl-, methyl ester, polymer with 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-2-propenoate, block


name: Fenpropimorphic acid
cas: 121098-45-1
chemspiderid: 52563232
dtxsid: DTXSID80747784
formula: C20H31N1O3
inchikey: OZMMLYFAEKBWEE-OAGGEKHMSA-N
norman_susdat_id: NS00014284
pubchem_cid: 96361081
smiles: CC(CN1CC(C)OC(C)C1)Cc1ccc(cc1)C(C)(C)C(O)=O
inchi:
InChI=1S/C20H31NO3/c1-14(11-21-12-15(2)24-16(3)13-21)10-17-6-8-18(9-7-17)20(4,5)19(22)23/h6-9,14-16H,10-13H2,1-5H3,(H,22,23)


name: Prolintane hydrochloride
cas: 1211-28-5
formula: C15H23N.ClH
inchikey: FKOFBBOQSMUYHD-UHFFFAOYSA-N
norman_susdat_id: NS00081148
smiles: Cl.CCCC(Cc1ccccc1)N2CCCC2
inchi:
InChI=1/C15H23N.ClH/c1-2-8-15(16-11-6-7-12-16)13-14-9-4-3-5-10-14;/h3-5,9-10,15H,2,6-8,11-13H2,1H3;1H


name: Chlorodiphenylmethylium hexachloroantimonate
cas: 12110-39-3
dtxsid: DTXSID90923673
formula: C13H10Cl
inchikey: SSEYTZLBRQOFQQ-UHFFFAOYSA-H
norman_susdat_id: NS00051992
pubchem_cid: 16694718
smiles: Cl[C+](C=1C=CC=CC1)C=2C=CC=CC2.Cl[Sb-](Cl)(Cl)(Cl)(Cl)Cl
inchi:
InChI=1/C13H11Cl.6ClH.Sb/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;;;;;;;/h1-10,13H;6*1H;/q+1;;;;;;;+5/p-6/rC13H11Cl.Cl6Sb/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-7(2,3,4,5)6/h1-10,13H;/q+1;-1


name: Calcium trisodium pentetate
cas: 12111-24-9
formula: C14H18CaN3O10.3Na
inchikey: AYFCVLSUPGCQKD-UHFFFAOYSA-I
norman_susdat_id: NS00086348
smiles: [Na+].[Na+].[Na+].[Ca+2].[O-]C(=O)CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-]
inchi:
InChI=1/C14H23N3O10.Ca.3Na/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;;;;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);;;;/q;+2;3*+1/p-5


cas: 1211231-76-3
formula: C31H49NO10
inchikey: RQHILGKAOIGUHU-XPLSERNMSA-N
norman_susdat_id: NS00073593
pubchem_cid: 73673720
smiles: COCCOCCOCCOCCOCCOCCO[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5
name:
14-(2,5,8,11,14,17-hexaoxanonadecan-19-yloxy)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0?,¹?.0?,¹?]octadeca-7,9,11(18)-trien-17-ol

inchi:
InChI=1S/C31H49NO10/c1-32-9-8-30-27-23-4-5-24(35-3)28(27)42-29(30)25(6-7-31(30,33)26(32)22-23)41-21-20-40-19-18-39-17-16-38-15-14-37-13-12-36-11-10-34-2/h4-5,25-26,29,33H,6-22H2,1-3H3/t25-,26+,29-,30-,31+/m0/s1


name: Emamectin B1A
cas: 121124-29-6
chebiid: CHEBI:39231
chemspiderid: 57261214
dtxsid: DTXSID80153164
formula: C49H75N1O13
inchikey: CXEGAUYXQAKHKJ-NSBHKLITSA-N
norman_susdat_id: NS00000128
pubchem_cid: 11549937
inchi:
InChI=1S/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43-,44+,45-,46+,48+,49+/m0/s1

smiles:
CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([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)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)NC)OC)OC)C)C


name: ribociclib succinate
cas: 1211441-98-3
formula: C23H30N8O
inchikey: RHXHGRAEPCAFML-UHFFFAOYSA-N
norman_susdat_id: NS00072964
pubchem_cid: 44631912
smiles: CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
inchi:
InChI=1S/C23H30N8O/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28)


name: [2-(6-azaspiro[2.5]oct-6-yl)ethyl]guanidinium sulphate (2:1)
cas: 1212-79-9
formula: C10H20N4.1/2H2O4S
inchikey: LRLVWKPOWPBNRX-UHFFFAOYSA-N
norman_susdat_id: NS00081446
smiles: NC(=N)[NH2+]CCN1CCC2(CC1)CC2.NC(=N)[NH2+]CCN3CCC4(CC3)CC4.[O-]S(=O)(=O)[O-]
inchi:
InChI=1/2C10H20N4.H2O4S/c2*11-9(12)13-5-8-14-6-3-10(1-2-10)4-7-14;1-5(2,3)4/h2*1-8H2,(H4,11,12,13);(H2,1,2,3,4)


name: 5-(2-bromoallyl)-5-sec-pentyl-1H,3H,5H-pyrimidine-2,4,6-trione
cas: 12124-83-3
dtxsid: DTXSID10923731
formula: C12H17BrN2O3
inchikey: ICBPTPKCMPQQIT-UHFFFAOYSA-N
norman_susdat_id: NS00052316
pubchem_cid: 82925
smiles: O=C1NC(=O)C(C(=O)N1)(CC(Br)=C)C(CC)CC
inchi:
InChI=1/C12H17BrN2O3/c1-4-8(5-2)12(6-7(3)13)9(16)14-11(18)15-10(12)17/h8H,3-6H2,1-2H3,(H2,14,15,16,17,18)


name: 1,3,5-Triazine-2,4,6-triamine, N2,N4,N6-tris[4-[(1,4-dimethylpentyl)amino]phenyl]-
cas: 121246-28-4
dtxsid: DTXSID50869664
formula: C42H63N9
inchikey: BONQQGMOTXODRC-UHFFFAOYSA-N
norman_susdat_id: NS00112628
smiles: CC(C)CCC(C)NC1=CC=C(NC2=NC(NC3=CC=C(NC(C)CCC(C)C)C=C3)=NC(NC3=CC=C(NC(C)CCC(C)C)C=C3)=N2)C=C1
inchi:
InChI=1/C42H63N9/c1-28(2)10-13-31(7)43-34-16-22-37(23-17-34)46-40-49-41(47-38-24-18-35(19-25-38)44-32(8)14-11-29(3)4)51-42(50-40)48-39-26-20-36(21-27-39)45-33(9)15-12-30(5)6/h16-33,43-45H,10-15H2,1-9H3,(H3,46,47,48,49,50,51)


name: Bicisate
cas: 121281-41-2
dtxsid: DTXSID0058728
formula: C12H24N2O4S2
inchikey: RZQNBTMGBODDSK-UWVGGRQHSA-N
norman_susdat_id: NS00071668
smiles: CCOC(=O)[C@H](CS)NCCN[C@@H](CS)C(=O)OCC
inchi:
InChI=1S/C12H24N2O4S2/c1-3-17-11(15)9(7-19)13-5-6-14-10(8-20)12(16)18-4-2/h9-10,13-14,19-20H,3-8H2,1-2H3/t9-,10-/m0/s1


name: Benzamide, 3-amino-N-[2-[[2-(sulfooxy)ethyl]sulfonyl]ethyl]-
cas: 121315-20-6
chemspiderid: 77883
dtxsid: DTXSID5073088
formula: C11H16N2O7S2
inchikey: VDSCZRDDLKLPIT-UHFFFAOYSA-N
norman_susdat_id: NS00009909
pubchem_cid: 92013686
smiles: Nc1cccc(c1)C(=O)NCCS(=O)(=O)CCOS(O)(=O)=O
inchi:
InChI=1S/C11H16N2O7S2/c12-10-3-1-2-9(8-10)11(14)13-4-6-21(15,16)7-5-20-22(17,18)19/h1-3,8H,4-7,12H2,(H,13,14)(H,17,18,19)


name: Vatiquinone
cas: 1213269-98-7
dtxsid: DTXSID90153231
formula: C29H44O3
inchikey: LNOVHERIIMJMDG-XZXLULOTSA-N
norman_susdat_id: NS00072856
pubchem_cid: 46184405
smiles: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@@](C)(O)CCC1=C(C)C(=O)C(C)=C(C)C1=O
inchi:
InChI=1S/C29H44O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h12,14,16,32H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/s1


cas: 121368-60-3
dtxsid: DTXSID70896538
formula: C23H5F41O8
inchikey: WJNZMLAESFFIHG-UHFFFAOYSA-N
norman_susdat_id: NS00111498
name:
Ethyl 2,4,4,5,7,7,8,10,10,11,13,13,14,16,16,17,19,19,20,20,21,21,21-tricosafluoro-2,5,8,11,14,17-hexakis(trifluoromethyl)-3,6,9,12,15,18-hexaoxahenicosan-1-oate

inchi:
InChI=1/C23H5F41O8/c1-2-66-3(65)4(24,11(32,33)34)67-19(55,56)6(27,13(38,39)40)69-21(59,60)8(29,15(44,45)46)71-23(63,64)10(31,17(50,51)52)72-22(61,62)9(30,16(47,48)49)70-20(57,58)7(28,14(41,42)43)68-18(53,54)5(25,26)12(35,36)37/h2H2,1H3

smiles:
CCOC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F


name: 3-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-7-ol
cas: 1213777-80-0
formula: C22H20O4
inchikey: KQCJZAUNKSGEFM-UNMCSNQZSA-N
norman_susdat_id: NS00073354
pubchem_cid: 25022868
smiles: COc1ccc([C@H]2c3ccc(O)cc3OC[C@H]2c2ccc(O)cc2)cc1
inchi:
InChI=1S/C22H20O4/c1-25-18-9-4-15(5-10-18)22-19-11-8-17(24)12-21(19)26-13-20(22)14-2-6-16(23)7-3-14/h2-12,20,22-24H,13H2,1H3/t20-,22-/m0/s1


name: Isocyclamin
cas: 121395-85-5
chemspiderid: 44566609
formula: C58H94O27
inchikey: OPQUPAIXWBVUBV-KNVVNGEPSA-N
norman_susdat_id: NS00093703
pubchem_cid: 23339338
smiles:
C[C@@]1(CC[C@@]23CO[C@]4([C@@H]2C1)CC[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C=O


name: N-Benzyladenine
cas: 1214-39-7
chebiid: CHEBI:29022
chemspiderid: 56177
dtxsid: DTXSID7032630
formula: C12H11N5
inchikey: NWBJYWHLCVSVIJ-UHFFFAOYSA-N
norman_susdat_id: NS00005241
pubchem_cid: 62389
smiles: C(Nc1ncnc2nc[nH]c12)c1ccccc1
inchi:
InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)


name: Trilead dioxide phosphonate
cas: 12141-20-7
formula: HO5PPb3
inchikey: VAOOPULOMAMBPQ-UHFFFAOYSA-L
norman_susdat_id: NS00085970
smiles: [PbH2+2].[O-]P(=O)[O-].O=[Pb].O=[Pb]
inchi:
InChI=1/H3O3P.2O.3Pb.2H/c1-4(2)3;;;;;;;/h4H,(H2,1,2,3);;;;;;;/q;;;2*+2;+4;;/p-2/rH3O3P.2OPb.H2Pb/c1-4(2)3;2*1-2;/h4H,(H2,1,2,3);;;1H2/q;2*+2;+4/p-2


name: Noviflumuron
cas: 121451-02-3
chebiid: CHEBI:39386
chemspiderid: 8004099
dtxsid: DTXSID0034774
formula: C17H7Cl2F9N2O3
inchikey: YTYGAJLZOJPJGH-UHFFFAOYSA-N
norman_susdat_id: NS00007109
pubchem_cid: 9828359
smiles: OC(N=C(O)c1c(F)cccc1F)=Nc1cc(Cl)c(OC(F)(F)C(F)C(F)(F)F)c(Cl)c1F
inchi:
InChI=1S/C17H7Cl2F9N2O3/c18-5-4-8(29-15(32)30-13(31)9-6(20)2-1-3-7(9)21)11(22)10(19)12(5)33-17(27,28)14(23)16(24,25)26/h1-4,14H,(H2,29,30,31,32)


cas: 121465-74-5
dtxsid: DTXSID80882725
norman_susdat_id: NS00111666
name:
Copolymer of 4-vinyloxybutan-1-ol, vinyloxycyclohexane and perfluoroethene (insoluble in water, acid and alkali also containing 1% or less of component having less than 1,000 of molecular weight)


cas: 1214752-87-0
dtxsid: DTXSID10897605
norman_susdat_id: NS00109472
name:
Borate(1-), tetrahydro-, sodium (1:1), reaction products with reduced polymd. oxidized tetrafluoroethylene, hydrolyzed, diallyl ethers, polymers with 2,4,6,8-tetramethylcyclotetrasiloxane, Si-(8,13-dioxo-4,7,12-trioxa-9-azapentadec-14-en-1-yl) derivs.


name: (diethylphosphino)dimethylindium
cas: 12148-78-6
formula: C6H16InP
inchikey: XUIDQYDJTVCDLV-UHFFFAOYSA-N
norman_susdat_id: NS00085657
smiles: CCP(CC)[In](C)C
inchi:
InChI=1/C4H10P.2CH3.In/c1-3-5-4-2;;;/h3-4H2,1-2H3;2*1H3;/q-1;;;+1/rC6H16InP/c1-5-8(6-2)7(3)4/h5-6H2,1-4H3


name: 9ß,10a-cholesta-5,7-dien-3ß-ol
cas: 1214-80-5
chebiid: CHEBI:166836
formula: C27H44O
inchikey: UCTLRSWJYQTBFZ-XMVWLVNMSA-N
norman_susdat_id: NS00081424
smiles: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@]12C
inchi:
InChI=1/C27H44O/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/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3


name: (4E)-4-{[4-(Diethylamino)-2-ethoxyphenyl]imino}-1-oxo-N-propyl-1,4-dihydronaphthalene-2-carboxamide
cas: 121487-83-0
chemspiderid: 57495092
dtxsid: DTXSID50568443
formula: C26H31N3O3
inchikey: MHSZVBOHIAAPSZ-UHFFFAOYSA-N
norman_susdat_id: NS00003693
pubchem_cid: 15114293
smiles: CCCNC(=O)C1=CC(=Nc2ccc(cc2OCC)N(CC)CC)c2ccccc2C1=O
inchi:
InChI=1S/C26H31N3O3/c1-5-15-27-26(31)21-17-23(19-11-9-10-12-20(19)25(21)30)28-22-14-13-18(29(6-2)7-3)16-24(22)32-8-4/h9-14,16-17H,5-8,15H2,1-4H3,(H,27,31)


name: Glpg0492
cas: 1215085-92-9
formula: C19H14F3N3O3
inchikey: VAJGULUVTFDTAS-GOSISDBHSA-N
norman_susdat_id: NS00073065
pubchem_cid: 59317190
smiles: CN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@@]1(CO)c1ccccc1
inchi:
InChI=1S/C19H14F3N3O3/c1-24-17(28)25(14-8-7-12(10-23)15(9-14)19(20,21)22)16(27)18(24,11-26)13-5-3-2-4-6-13/h2-9,26H,11H2,1H3/t18-/m1/s1


name: Salvianolic acid B
cas: 121521-90-2
chebiid: CHEBI:134301
chemspiderid: 4475382
formula: C36H30O16
inchikey: SNKFFCBZYFGCQN-VWUOOIFGSA-N
norman_susdat_id: NS00018034
pubchem_cid: 6451084
inchi:
InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28-,31+,32-/m1/s1

smiles:
C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)O)O)O


name: Amibegron
cas: 121524-09-2
dtxsid: DTXSID6047361
formula: C22H26ClNO4
inchikey: RDJQCOBTKKAQAH-FPOVZHCZSA-N
norman_susdat_id: NS00069213
pubchem_cid: 3035442
smiles: CCOC(=O)COc1ccc2c(c1)C[C@@H](NC[C@H](O)c1cccc(Cl)c1)CC2
inchi:
InChI=1S/C22H26ClNO4/c1-2-27-22(26)14-28-20-9-7-15-6-8-19(11-17(15)12-20)24-13-21(25)16-4-3-5-18(23)10-16/h3-5,7,9-10,12,19,21,24-25H,2,6,8,11,13-14H2,1H3/t19-,21-/m0/s1


name: Cyprodinil
cas: 121552-61-2
chebiid: CHEBI:4045
chemspiderid: 77885
dtxsid: DTXSID1032359
formula: C14H15N3
inchikey: HAORKNGNJCEJBX-UHFFFAOYSA-N
norman_susdat_id: NS00000118
pubchem_cid: 86367
smiles: CC1=CC(=NC(=N1)NC2=CC=CC=C2)C3CC3
eea_notation: CAS_121552-61-2
inchi:
InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)


name: 7-hydroxy-staurosporine
cas: 121569-61-7
dtxsid: DTXSID20150238
formula: C28H26N4O4
inchikey: PBCZSGKMGDDXIJ-HQCWYSJUSA-N
norman_susdat_id: NS00069271
pubchem_cid: 72271
smiles: CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@@H]4O
inchi:
InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27-,28+/m1/s1


name: EINECS 310-163-2
cas: 121575-61-9
chemspiderid: 57463963
dtxsid: DTXSID40153307
formula: C23H29Cl1N12
inchikey: WWWZTNFXUQCUDS-JBQZZDHSSA-L
norman_susdat_id: NS00023966
pubchem_cid: NA
smiles: [O-]S([O-])(=O)=O.CN(CCNC1=C(Cl)C=C(C=C1)N=NC1=NN(C)C=[N+]1C)C1=CC=C(C=C1)N=NC1=NN(C)C=[N+]1C
inchi:
InChI=1S/C23H29ClN12/c1-32(19-9-6-17(7-10-19)26-28-22-30-35(4)15-33(22)2)13-12-25-21-11-8-18(14-20(21)24)27-29-23-31-36(5)16-34(23)3/h6-11,14-16,25H,12-13H2,1-5H3/q+2/b28-26+,29-27+


cas: 121575-62-0
chemspiderid: 57463070
dtxsid: DTXSID00153308
formula: C17H29N7
inchikey: SMRRZCDAKFXMBE-LTRPLHCISA-L
norman_susdat_id: NS00023967
pubchem_cid: NA
smiles: CCN(CC[N+](C)(C)C)c1ccc(cc1)/N=N/c2nn(c[n+]2C)C.[O-]S(=O)(=O)[O-]
name:
1H-1,2,4-Triazolium, 3(or 5)-((4-(ethyl(2-(trimethylammonio)ethyl)amino)phenyl)azo)-1,4-dimethyl-, sulfate (1:1)

inchi:
InChI=1S/C17H29N7/c1-7-23(12-13-24(4,5)6)16-10-8-15(9-11-16)18-19-17-20-22(3)14-21(17)2/h8-11,14H,7,12-13H2,1-6H3/q+2/b19-18+


name: trans-N1,N1,N4,N4-Tetrakis(2-hydroxyethyl)1,4-cyclohexanedicarboxamide
cas: 1215841-86-3
chemspiderid: NA
formula: C16H30N2O6
inchikey: RRAOOBQCQCDRKP-UHFFFAOYSA-N
norman_susdat_id: NS00003091
pubchem_cid: 58434361
smiles: OCCN(CCO)C(=O)C1CCC(CC1)C(=O)N(CCO)CCO
inchi:
InChI=1S/C16H30N2O6/c19-9-5-17(6-10-20)15(23)13-1-2-14(4-3-13)16(24)18(7-11-21)8-12-22/h13-14,19-22H,1-12H2


name: Barbituric acid,5(1-MEBU),5-B-Bromallyl
cas: 1216-40-6
chemspiderid: 13964
dtxsid: DTXSID90874338
formula: C12H17Br1N2O3
inchikey: ZGVCLZRQOUEZHG-UHFFFAOYSA-N
norman_susdat_id: NS00010480
pubchem_cid: 14630
smiles: CCCC(C)C1(C(=O)NC(=O)NC1=O)CC(=C)Br
inchi:
InChI=1S/C12H17BrN2O3/c1-4-5-7(2)12(6-8(3)13)9(16)14-11(18)15-10(12)17/h7H,3-6H2,1-2H3,(H2,14,15,16,17,18)


cas: 121627-17-6
chemspiderid: 9041113
dtxsid: DTXSID60746295
formula: C46H74O8P2
inchikey: WUFGFUAXCBPGOL-UHFFFAOYSA-N
norman_susdat_id: NS00005673
pubchem_cid: 10865829
smiles: COc1cc(c(Op2oc3ccccc3c3ccccc3o2)c(c1)C(C)(C)C)-c1cc(OC)cc(c1Op1oc2ccccc2c2ccccc2o1)C(C)(C)C
name:
6-(2-tert-Butyl-6-{3-tert-butyl-2-[(dodecahydro-6H-dibenzo[d,f][1,3,2]dioxaphosphepin-6-yl)oxy]-5-methoxycyclohexyl}-4-methoxyphenoxy)dodecahydro-6H-dibenzo[d,f][1,3,2]dioxaphosphepine

inchi:
InChI=1S/C46H44O8P2/c1-45(2,3)37-27-29(47-7)25-35(43(37)53-55-49-39-21-13-9-17-31(39)32-18-10-14-22-40(32)50-55)36-26-30(48-8)28-38(46(4,5)6)44(36)54-56-51-41-23-15-11-19-33(41)34-20-12-16-24-42(34)52-56/h9-28H,1-8H3


name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodoicosane
cas: 121633-31-6
dtxsid: DTXSID80895416
formula: C20H20F21I
inchikey: GNZWFMZOQNGUOW-UHFFFAOYSA-N
norman_susdat_id: NS00111734
smiles: CCCCCCCCC(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
inchi:
InChI=1/C20H20F21I/c1-2-3-4-5-6-7-8-10(42)9-11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)17(33,34)18(35,36)19(37,38)20(39,40)41/h10H,2-9H2,1H3


name: Pyrethrin II
cas: 121637-29-4
chemspiderid: 4522309
formula: C22H28O5
inchikey: VJFUPGQZSXIULQ-VKTMSVCMSA-N
norman_susdat_id: NS00101046
pubchem_cid: 5371904
smiles: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)/C=C(C)/C(=O)OC)C/C=C/C=C
inchi:
InChI=1S/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8+,13-11+


name: Amisulpride-d5
cas: 1216626-17-3
chemspiderid: 28554762
formula: C17H27N3O4S
inchikey: NTJOBXMMWNYJFB-SGEUAGPISA-N
norman_susdat_id: NS00101034
pubchem_cid: 45273902
smiles: [2H]C([2H])([2H])C([2H])([2H])N1CCCC1CNC(=O)c2cc(c(cc2OC)N)S(=O)(=O)CC
inchi:
InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)/i1D3,4D2


name: Apy29
cas: 1216665-49-4
formula: C17H16N8
inchikey: WJNBSTLIALIIEW-UHFFFAOYSA-N
norman_susdat_id: NS00072439
pubchem_cid: 42627755
smiles: c1cc(Nc2cc(C3CC3)[nH]n2)nc(Nc2ccc3nc[nH]c3c2)n1
inchi:
InChI=1S/C17H16N8/c1-2-10(1)13-8-16(25-24-13)22-15-5-6-18-17(23-15)21-11-3-4-12-14(7-11)20-9-19-12/h3-10H,1-2H2,(H,19,20)(H3,18,21,22,23,24,25)


name: Disodium 5-(acetylamino)-3-[(dimethylphenyl)azo]-4-hydroxynaphthalene-2,7-disulphonate
cas: 12167-45-2
formula: C20H19N3O8S2
inchikey: JWHXSGCFOVKBKJ-UHFFFAOYSA-L
norman_susdat_id: NS00052814
pubchem_cid: 135853492
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
inchi:
InChI=1/C20H19N3O8S2.2Na/c1-10-5-4-6-15(11(10)2)22-23-19-17(33(29,30)31)8-13-7-14(32(26,27)28)9-16(21-12(3)24)18(13)20(19)25;;/h4-9,25H,1-3H3,(H,21,24)(H,26,27,28)(H,29,30,31);;/q;2*+1/p-2


name: Pentacalcium hydroxide tris(orthophosphate)
cas: 12167-74-7
dtxsid: DTXSID50872537
formula: Ca5HO13P3
inchi: InChI=1S/5Ca.3H3O4P.H2O/c;;;;;3*1-5(2,3)4;/h;;;;;3*(H3,1,2,3,4);1H2/q5*+2;;;;/p-10
inchikey: XYJRXVWERLGGKC-UHFFFAOYSA-D
norman_susdat_id: NS00074398
smiles:
[OH-].[Ca++].[Ca++].[Ca++].[Ca++].[Ca++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O


name: Naratriptan
cas: 121679-13-8
chebiid: CHEBI:7478
chemspiderid: 4287
dtxsid: DTXSID7023354
formula: C17H25N3O2S1
inchikey: AMKVXSZCKVJAGH-UHFFFAOYSA-N
norman_susdat_id: NS00006374
pubchem_cid: 4440
smiles: CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1
inchi:
InChI=1S/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3


cas: 1216942-04-9
inchikey: JDCKOMDYBUESGN-UHFFFAOYSA-N
norman_susdat_id: NS00077299
name:
15-tert-butyl 14a-ethyl (2R,6S,12Z,13aS,14aR,16aS)-6-{[(5-methylpyrazin-2-yl)carbonyl]amino}-5,16-dioxo-2-(phenanthridin-6-yloxy)-2,3,6,7,8,9,10,11,13a,14,16,16a-dodecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a,15(1H,5H)-dicarboxylate

smiles:
Cc7cnc(C(NC6C(=O)N4CC(Oc3c1ccccc1c2ccccc2n3)CC4C(=O)N(C(OC(C)(C)C)=O)C5(C(OCC)=O)CC5C=CCCCCC6)=O)cn7


cas: 1217271-02-7
chemspiderid: 35033205
formula: C28H52N4O2
inchikey: YXDMBOANBIPTTC-CZYCKNNWSA-N
norman_susdat_id: NS00005355
pubchem_cid: NA
smiles: CC(C)(CN1CCOCC1)C=NCC1(C)CC(CC(C)(C)C1)N=CC(C)(C)CN1CCOCC1
name:
N-[3-({[2,2-dimethyl-3-(morpholin-4-yl)propylidene]amino}methyl)-3,5,5-trimethylcyclohexyl]-2,2-dimethyl-3-(morpholin-4-yl)propan-1-imine_x000D_

inchi:
InChI=1S/C28H52N4O2/c1-25(2)16-24(30-20-27(5,6)23-32-10-14-34-15-11-32)17-28(7,18-25)21-29-19-26(3,4)22-31-8-12-33-13-9-31/h19-20,24H,8-18,21-23H2,1-7H3/b29-19+,30-20+


name: 1,6-Bis[2,2-dimethyl-3-(N-morpholino)-propylideneamino]-hexane
cas: 1217271-49-2
chemspiderid: 29303508
formula: C24H46N4O2
inchikey: BVUYTWFHWBDUQZ-FQHZWJPGSA-N
norman_susdat_id: NS00010203
pubchem_cid: NA
smiles: CC(C)(CN1CCOCC1)C=NCCCCCCN=CC(C)(C)CN1CCOCC1
inchi:
InChI=1S/C24H46N4O2/c1-23(2,21-27-11-15-29-16-12-27)19-25-9-7-5-6-8-10-26-20-24(3,4)22-28-13-17-30-18-14-28/h19-20H,5-18,21-22H2,1-4H3/b25-19+,26-20+


name: Dodecyl benzenesulfonate
cas: 121734-15-4
chemspiderid: 8172
dtxsid: DTXSID30153351
formula: C18H30O3S1
inchikey: YRIUSKIDOIARQF-UHFFFAOYSA-N
norman_susdat_id: NS00040801
pubchem_cid: 8485
smiles: CCCCCCCCCCCCOS(=O)(=O)c1ccccc1
inchi:
InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18/h11-13,15-16H,2-10,14,17H2,1H3


name: N-(2-Ethyl-6-methylphenyl)-N-oxalo-L-alanine
cas: 1217465-10-5
chemspiderid: 34451926
dtxsid: DTXSID70746827
formula: C14H17N1O5
inchikey: IMFSUYMDPTXKCC-UHFFFAOYSA-N
norman_susdat_id: NS00005967
pubchem_cid: NA
smiles: CCc1cccc(C)c1N(C(C)C(O)=O)C(=O)C(O)=O
inchi:
InChI=1S/C14H17NO5/c1-4-10-7-5-6-8(2)11(10)15(9(3)13(17)18)12(16)14(19)20/h5-7,9H,4H2,1-3H3,(H,17,18)(H,19,20)


name: BYL-719
cas: 1217486-61-7
chebiid: CHEBI:93752
dtxsid: DTXSID70153355
formula: C19H22F3N5O2S
inchikey: STUWGJZDJHPWGZ-LBPRGKRZSA-N
norman_susdat_id: NS00072895
pubchem_cid: 56649450
smiles: Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
inchi:
InChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29)/t12-/m0/s1


name: Arachidonic acid-biotin
cas: 1217901-28-4
chemspiderid: 30646742
formula: C35H58N4O3S1
inchikey: RPYSWRMECJXHSJ-QYXQEGSISA-N
norman_susdat_id: NS00017202
pubchem_cid: 124523725
smiles: CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)NCCCCCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2
inchi:
InChI=1S/C35H58N4O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-25-32(40)36-27-22-18-23-28-37-33(41)26-21-20-24-31-34-30(29-43-31)38-35(42)39-34/h6-7,9-10,12-13,15-16,30-31,34H,2-5,8,11,14,17-29H2,1H3,(H,36,40)(H,37,41)(H2,38,39,42)/b7-6-,10-9-,13-12-,16-15-/t30-,31-,34-/m0/s1


name: N-Acetyl-DL-tryptophan
cas: 1218-34-4
chebiid: CHEBI:70976
chemspiderid: 610602
formula: C13H14N2O3
inchikey: DZTHIGRZJZPRDV-UHFFFAOYSA-N
norman_susdat_id: NS00014999
pubchem_cid: 2002
smiles: CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O
inchi:
InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)


name: Xylometazoline hydrochloride
cas: 1218-35-5
formula: C16H24N2.ClH
inchikey: YGWFCQYETHJKNX-UHFFFAOYSA-N
norman_susdat_id: NS00081176
smiles: Cl.Cc1cc(cc(C)c1CC2=NCCN2)C(C)(C)C
inchi:
InChI=1/C16H24N2.ClH/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15;/h8-9H,6-7,10H2,1-5H3,(H,17,18);1H


name: CHEMBL342986
cas: 1218-40-2
chemspiderid: 369669
dtxsid: DTXSID30329130
formula: C15H22N2O1
inchikey: KGDVJQQWCDDEPP-UHFFFAOYSA-N
norman_susdat_id: NS00018006
pubchem_cid: 417608
smiles: CCN(CC)CCC1=CNC2=C1C=C(C=C2)OC
inchi:
InChI=1S/C15H22N2O/c1-4-17(5-2)9-8-12-11-16-15-7-6-13(18-3)10-14(12)15/h6-7,10-11,16H,4-5,8-9H2,1-3H3


name: Ethyl [2-[[(2-hydroxyethyl)amino]carbonyl]phenyl]carbamate
cas: 1218-72-0
dtxsid: DTXSID00923962
formula: C12H16N2O4
inchikey: BHYOHZBTLABFEJ-UHFFFAOYSA-N
norman_susdat_id: NS00045388
pubchem_cid: 71039
smiles: O=C(OCC)NC=1C=CC=CC1C(=O)NCCO
inchi:
InChI=1/C12H16N2O4/c1-2-18-12(17)14-10-6-4-3-5-9(10)11(16)13-7-8-15/h3-6,15H,2,7-8H2,1H3,(H,13,16)(H,14,17)


name: 7,8-Dihydroneopterin
cas: 1218-98-0
chebiid: CHEBI:17001
chemspiderid: 639
dtxsid: DTXSID00153368
formula: C9H13N5O4
inchikey: YQIFAMYNGGOTFB-XINAWCOVSA-N
norman_susdat_id: NS00014770
pubchem_cid: 65074
smiles: O=C1N=C(/NC=2NCC(=N/C1=2)C(O)C(O)CO)N
inchi:
InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)/t4-,6+/m1/s1


name: Pidotimod
cas: 121808-62-6
chebiid: CHEBI:94618
dtxsid: DTXSID0046199
formula: C9H12N2O4S
inchikey: UUTKICFRNVKFRG-WDSKDSINSA-N
norman_susdat_id: NS00069185
pubchem_cid: 65944
smiles: O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1
inchi:
InChI=1S/C9H12N2O4S/c12-7-2-1-5(10-7)8(13)11-4-16-3-6(11)9(14)15/h5-6H,1-4H2,(H,10,12)(H,14,15)/t5-,6-/m0/s1


name: 2-(4-{[(3,5-dichlorophenyl)carbamoyl]amino}phenoxy)-2-methylpropanoic acid
cas: 121809-80-1
dtxsid: DTXSID70153370
formula: C17H16Cl2N2O4
inchikey: OYJPTSMWFKGZJM-UHFFFAOYSA-N
norman_susdat_id: NS00069161
pubchem_cid: 195347
smiles: CC(C)(Oc1ccc(NC(=O)Nc2cc(Cl)cc(Cl)c2)cc1)C(=O)O
inchi:
InChI=1S/C17H16Cl2N2O4/c1-17(2,15(22)23)25-14-5-3-12(4-6-14)20-16(24)21-13-8-10(18)7-11(19)9-13/h3-9H,1-2H3,(H,22,23)(H2,20,21,24)


name: Tetranor-12(S)-HETE
cas: 121842-79-3
chebiid: CHEBI:89569
chemspiderid: 29341944
formula: C16H26O3
inchikey: KBOVKDIBOBQLRS-ONCCEEIJSA-N
norman_susdat_id: NS00016755
pubchem_cid: 15730832
smiles: CCCCCC=CCC(C=CC=CCCC(=O)O)O
inchi:
InChI=1S/C16H26O3/c1-2-3-4-5-6-9-12-15(17)13-10-7-8-11-14-16(18)19/h6-10,13,15,17H,2-5,11-12,14H2,1H3,(H,18,19)/b8-7-,9-6-,13-10+/t15-/m0/s1


name: Erismodegib
cas: 1218778-77-8
chebiid: CHEBI:90863
dtxsid: DTXSID501009335
formula: C26H26F3N3O3
inchikey: VZZJRYRQSPEMTK-CALCHBBNSA-N
norman_susdat_id: NS00072903
pubchem_cid: 24775005
smiles: Cc1c(C(=O)Nc2ccc(N3C[C@H](C)O[C@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1
inchi:
InChI=1S/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/t16-,17+


name: 2',5'-Dideoxy-Adenosine 3'-Monophosphate
cas: 121878-11-3
formula: C10H14N5O5P
inchikey: NFGZMOICZSFFLB-DSYKOEDSSA-N
norman_susdat_id: NS00069447
pubchem_cid: 444894
smiles: C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1OP(=O)(O)O
inchi:
InChI=1S/C10H14N5O5P/c1-5-6(20-21(16,17)18)2-7(19-5)15-4-14-8-9(11)12-3-13-10(8)15/h3-7H,2H2,1H3,(H2,11,12,13)(H2,16,17,18)/t5-,6+,7-/m1/s1


name: tert-Butyl 6-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate
cas: 1218790-24-9
chemspiderid: 28295339
dtxsid: DTXSID00682300
formula: C19H25BClNO4
inchikey: JFNOJLRXOALBQW-UHFFFAOYSA-N
norman_susdat_id: NS00000846
pubchem_cid: 53217199
smiles: CC(C)(C)OC(=O)N1C=C(B2OC(C)(C)C(C)(C)O2)C2=C1C=C(Cl)C=C2
inchi:
InChI=1S/C19H25BClNO4/c1-17(2,3)24-16(23)22-11-14(13-9-8-12(21)10-15(13)22)20-25-18(4,5)19(6,7)26-20/h8-11H,1-7H3


cas: 1219707-39-7
formula: C14H17FN4O3
inchikey: QLUWQAFDTNAYPN-LLVKDONJSA-N
norman_susdat_id: NS00072577
pubchem_cid: 44205191
smiles: CN1CCN(c2ccc(N3C[C@H](CO)OC3=O)cc2F)C=N1
name:
3-[3-fluoro-4-(1-methyl-1,4,5,6-tetrahydro-1,2,4-triazin-4-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one

inchi:
InChI=1S/C14H17FN4O3/c1-17-4-5-18(9-16-17)13-3-2-10(6-12(13)15)19-7-11(8-20)22-14(19)21/h2-3,6,9,11,20H,4-5,7-8H2,1H3/t11-/m1/s1


name: Euglenophycin
cas: 1219817-69-2
dtxsid: DTXSID10880017
formula: C20H35NO
inchikey: SWJAJYNVBOUDCL-DOZYUARPSA-N
norman_susdat_id: NS00075589
smiles: CCCC=C/CCC=CC=CC1CCCC(CCCCO)N1
inchi:
InChI=1/C20H35NO/c1-2-3-4-5-6-7-8-9-10-14-19-16-13-17-20(21-19)15-11-12-18-22/h4-5,8-10,14,19-22H,2-3,6-7,11-13,15-18H2,1H3/b5-4-,9-8+,14-10+


name: Stilbamidine
cas: 122-06-5
formula: C16H16N4
inchikey: MMURVNDSFNJHAM-UHFFFAOYSA-N
norman_susdat_id: NS00041372
pubchem_cid: 8811
smiles: N=C(N)C1=CC=C(C=CC2=CC=C(C=C2)C(=N)N)C=C1
inchi:
InChI=1/C16H16N4/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20/h1-10H,(H3,17,18)(H3,19,20)


name: Sulfadimethoxine
cas: 122-11-2
chebiid: CHEBI:32161
chemspiderid: 5132
dtxsid: DTXSID1023607
formula: C12H14N4O4S1
inchikey: ZZORFUFYDOWNEF-UHFFFAOYSA-N
norman_susdat_id: NS00000200
pubchem_cid: 5323
smiles: c1(NS(c2ccc(N)cc2)(=O)=O)cc(nc(n1)OC)OC
inchi:
InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)


name: Sulfanitran
cas: 122-16-7
chebiid: CHEBI:114204
chemspiderid: 5143
dtxsid: DTXSID4045898
formula: C14H13N3O5S1
inchikey: GWBPFRGXNGPPMF-UHFFFAOYSA-N
norman_susdat_id: NS00000186
pubchem_cid: 5334
smiles: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)[N+](=O)[O-]
inchi:
InChI=1S/C14H13N3O5S/c1-10(18)15-11-4-8-14(9-5-11)23(21,22)16-12-2-6-13(7-3-12)17(19)20/h2-9,16H,1H3,(H,15,18)


name: Cetalkonium chloride
cas: 122-18-9
formula: C25H46N.Cl
inchikey: SXPWTBGAZSPLHA-UHFFFAOYSA-M
norman_susdat_id: NS00079326
smiles: [Cl-].CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1
inchi:
InChI=1/C25H46N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25;/h17-19,21-22H,4-16,20,23-24H2,1-3H3;1H/q+1;/p-1


name: Benzyldimethyl(octadecyl)ammonium
cas: 122-19-0
chemspiderid: 28946
formula: C27H50N1
inchikey: FWLORMQUOWCQPO-UHFFFAOYSA-N
norman_susdat_id: NS00005070
pubchem_cid: 31205
smiles: CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1
inchi:
InChI=1S/C27H50N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(2,3)26-27-23-20-19-21-24-27/h19-21,23-24H,4-18,22,25-26H2,1-3H3/q+1


name: 5,5'-Methylenedisalicylic acid
cas: 122-25-8
chemspiderid: 60490
dtxsid: DTXSID4074481
formula: C15H12O6
inchikey: JWQFKVGACKJIAV-UHFFFAOYSA-N
norman_susdat_id: NS00023982
pubchem_cid: 67145
smiles: OC(=O)c1c(O)ccc(Cc2cc(C(=O)O)c(O)cc2)c1
inchi:
InChI=1S/C15H12O6/c16-12-3-1-8(6-10(12)14(18)19)5-9-2-4-13(17)11(7-9)15(20)21/h1-4,6-7,16-17H,5H2,(H,18,19)(H,20,21)


name: Glyceryl trioleate
cas: 122-32-7
chebiid: CHEBI:53753
chemspiderid: 4593733
dtxsid: DTXSID3026988
formula: C57H104O6
inchikey: PHYFQTYBJUILEZ-IUPFWZBJSA-N
norman_susdat_id: NS00002311
pubchem_cid: 5497163
smiles: CCCCCCCCC=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=C/CCCCCCCC)OC(=O)CCCCCCCC=C/CCCCCCCC
inchi:
InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-


name: Ethanedithioamide, N,N'-dicyclohexyl-
cas: 122-36-1
chemspiderid: 2102858
dtxsid: DTXSID4059540
formula: C14H24N2S2
inchikey: TVTXGOPUBNYSCO-UHFFFAOYSA-N
norman_susdat_id: NS00023988
pubchem_cid: 2824676
smiles: S=C(NC1CCCCC1)C(=S)NC1CCCCC1
inchi:
InChI=1S/C14H24N2S2/c17-13(15-11-7-3-1-4-8-11)14(18)16-12-9-5-2-6-10-12/h11-12H,1-10H2,(H,15,17)(H,16,18)


name: 1-butyl 9-(sulphonatooxy)octadecanoate
cas: 122-53-2
formula: C22H44O6S
inchikey: AVTJBWDHTDGIIG-UHFFFAOYSA-M
norman_susdat_id: NS00078995
smiles: CCCCCCCCCC(CCCCCCCC(=O)OCCCC)OS(=O)(=O)[O-]
inchi:
InChI=1/C22H44O6S/c1-3-5-7-8-9-11-14-17-21(28-29(24,25)26)18-15-12-10-13-16-19-22(23)27-20-6-4-2/h21H,3-20H2,1-2H3,(H,24,25,26)/p-1


name: Bis(2-ethylhexyl) decanedioate
cas: 122-62-3
chemspiderid: 28959
dtxsid: DTXSID7025055
formula: C26H50O4
inchikey: VJHINFRRDQUWOJ-UHFFFAOYSA-N
norman_susdat_id: NS00013580
pubchem_cid: 31218
smiles: CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC
inchi:
InChI=1S/C26H50O4/c1-5-9-17-23(7-3)21-29-25(27)19-15-13-11-12-14-16-20-26(28)30-22-24(8-4)18-10-6-2/h23-24H,5-22H2,1-4H3


name: Ethanedithioamide, N,N'-bis(phenylmethyl)-
cas: 122-65-6
chemspiderid: 591137
dtxsid: DTXSID4059544
formula: C16H16N2S2
inchikey: KNRMURHAZMNRGD-UHFFFAOYSA-N
norman_susdat_id: NS00023997
pubchem_cid: 678653
smiles: S=C(NCc1ccccc1)C(=S)NCc1ccccc1
inchi:
InChI=1S/C16H16N2S2/c19-15(17-11-13-7-3-1-4-8-13)16(20)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,17,19)(H,18,20)


name: 3-Phenylpropyl cinnamate
cas: 122-68-9
chemspiderid: 4940515
dtxsid: DTXSID9047411
formula: C18H18O2
inchikey: LYRAHIUDQRJGGZ-YPKPFQOOSA-N
norman_susdat_id: NS00012628
pubchem_cid: 6435823
smiles: O=C(OCCCc1ccccc1)C=C/c2ccccc2
inchi:
InChI=1S/C18H18O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-6,8-11,13-14H,7,12,15H2/b14-13-


name: 3-Phenyl-2-propen-1-yl 3-phenylacrylate
cas: 122-69-0
chemspiderid: 1267366
dtxsid: DTXSID7047647
formula: C18H16O2
inchikey: NQBWNECTZUOWID-MZXMXVKLSA-N
norman_susdat_id: NS00012096
pubchem_cid: 1550890
smiles: O=C(OC/C=C/c1ccccc1)/C=C/c2ccccc2
inchi:
InChI=1S/C18H16O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-14H,15H2/b12-7+,14-13+


name: N,N'-dibenzylethylenediammonium di(acetate)
cas: 122-75-8
formula: C16H20N2.2C2H4O2
inchikey: MTRNNCLQPVCDLF-UHFFFAOYSA-N
norman_susdat_id: NS00079159
smiles: CC(=O)[O-].CC(=O)[O-].C(C[NH2+]Cc1ccccc1)[NH2+]Cc2ccccc2
inchi:
InChI=1/C16H20N2.2C2H4O2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16;2*1-2(3)4/h1-10,17-18H,11-14H2;2*1H3,(H,3,4)


name: Sulfamonomethoxine
cas: 1220-83-3
chebiid: CHEBI:32164
chemspiderid: 5141
dtxsid: DTXSID8045351
formula: C11H12N4O3S1
inchikey: WMPXPUYPYQKQCX-UHFFFAOYSA-N
norman_susdat_id: NS00009596
pubchem_cid: 5332
smiles: COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1
inchi:
InChI=1S/C11H12N4O3S/c1-18-11-6-10(13-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,14,15)


name: Cyhalofop-butyl
cas: 122008-85-9
chebiid: CHEBI:81863
chemspiderid: 156724
dtxsid: DTXSID1034503
formula: C20H20F1N1O4
inchikey: TYIYMOAHACZAMQ-CQSZACIVSA-N
norman_susdat_id: NS00008915
pubchem_cid: 180089
smiles: CCCCOC(=O)[C@@H](C)Oc1ccc(Oc2ccc(cc2F)C#N)cc1
inchi:
InChI=1S/C20H20FNO4/c1-3-4-11-24-20(23)14(2)25-16-6-8-17(9-7-16)26-19-10-5-15(13-22)12-18(19)21/h5-10,12,14H,3-4,11H2,1-2H3/t14-/m1/s1


cas: 1220100-43-5
formula: C18H34Cl2F8N2O4
norman_susdat_id: NS00104574
name:
N,N'-bis[2-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl]-N,N,N',N'-tetramethylethane-1,2-diaminium dichloride


name: Acetic acid, oxo[(2,2,6,6-tetramethyl-4-piperidinyl)amino]-, hydrazide
cas: 122035-71-6
chemspiderid: 23345582
dtxsid: DTXSID9073090
formula: C11H22N4O2
inchikey: NTKWXRSEJQGLRX-UHFFFAOYSA-N
norman_susdat_id: NS00021573
pubchem_cid: 3086601
smiles: CC1(C)CC(CC(C)(C)N1)NC(=O)C(=O)NN
inchi:
InChI=1S/C11H22N4O2/c1-10(2)5-7(6-11(3,4)15-10)13-8(16)9(17)14-12/h7,15H,5-6,12H2,1-4H3,(H,13,16)(H,14,17)


name: Decarbamoylgonyautoxin 1
cas: 122075-86-9
dtxsid: DTXSID30880099
formula: C9H16N6O8S
inchikey: AXKNFGCPJPRVCA-LIIKNNTCSA-N
norman_susdat_id: NS00075597
smiles: [H][C@@]12NC(=N)N[C@]11N(CC(OS(O)(=O)=O)C1(O)O)C(=N)N(O)[C@@]2([H])CO
inchi:
InChI=1/C9H16N6O8S/c10-6-12-5-3(2-16)15(19)7(11)14-1-4(23-24(20,21)22)9(17,18)8(5,14)13-6/h3-5,11,16-19H,1-2H2,(H3,10,12,13)(H,20,21,22)/t3-,4?,5-,8-/s2


name: Sodium iopodate
cas: 1221-56-3
formula: C12H13I3N2O2.Na
inchikey: ZFHZUGUCWJVEQC-UHFFFAOYSA-M
norman_susdat_id: NS00081178
smiles: CN(C)C=Nc1c(I)cc(I)c(CCC(=O)O[Na])c1I
inchi:
InChI=1/C12H13I3N2O2.Na/c1-17(2)6-16-12-9(14)5-8(13)7(11(12)15)3-4-10(18)19;/h5-6H,3-4H2,1-2H3,(H,18,19);/q;+1/p-1


name: 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)-N,N,1,1-tetramethylsilanamine
cas: 1221157-06-7
dtxsid: DTXSID20895556
formula: C14H16F17NSi
inchikey: DKYNEOPFAVUOTD-UHFFFAOYSA-N
norman_susdat_id: NS00109692
smiles: CN(C)[Si](C)(C)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/C14H16F17NSi/c1-32(2)33(3,4)6-5-7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h5-6H2,1-4H3


cas: 1221416-43-8
dtxsid: DTXSID50153530
formula: C24H30ClFN4O4
inchikey: KGMMSPVVHZGPHL-NRFANRHFSA-N
norman_susdat_id: NS00073395
pubchem_cid: 45275554
smiles: COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CC[C@H](OC(N)=O)c2ccc(F)cc2)CC1
name:
(S)-(3-(4-(((4-Amino-5-chloro-2-methoxybenzoyl)amino)methyl)piperidin-1- yl)-1-(4-fluorophenyl)propyl) carbamate

inchi:
InChI=1S/C24H30ClFN4O4/c1-33-22-13-20(27)19(25)12-18(22)23(31)29-14-15-6-9-30(10-7-15)11-8-21(34-24(28)32)16-2-4-17(26)5-3-16/h2-5,12-13,15,21H,6-11,14,27H2,1H3,(H2,28,32)(H,29,31)/t21-/m0/s1


name: Dichlorodiphenoxytitanium
cas: 2234-06-02
formula: C12H10Cl2O2Ti
inchikey: BCRPRYVGWGKIEQ-UHFFFAOYSA-J
norman_susdat_id: NS00083205
smiles: Cl[Ti](Cl)(Oc1ccccc1)Oc2ccccc2
inchi:
InChI=1/2C6H6O.2ClH.Ti/c2*7-6-4-2-1-3-5-6;;;/h2*1-5,7H;2*1H;/q;;;;+4/p-4/rC12H10Cl2O2Ti/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H


cas: 1221681-75-9
dtxsid: DTXSID20897651
norman_susdat_id: NS00109828
name:
2-Propenoic acid, 2-methyl-, 2-hydroxyethyl ester, polymers with γ-ω-perfluoro-C8-16-alkyl methacrylate, stearyl methacrylate and tridecyl methacrylate


name: 6-amino-5-[[2-[(ethylphenylamino)sulphonyl]phenyl]azo]-4-hydroxynaphthalene-2-sulphonic acid
cas: 12217-34-4
dtxsid: DTXSID10924102
formula: C24H22N4O6S2
inchikey: RJZLMBIYRSBCDQ-UHFFFAOYSA-N
norman_susdat_id: NS00052407
pubchem_cid: 166155
smiles: O=S(=O)(O)C1=CC(O)=C2C(C=CC(N)=C2N=NC=3C=CC=CC3S(=O)(=O)N(C=4C=CC=CC4)CC)=C1
inchi:
InChI=1/C24H22N4O6S2/c1-2-28(17-8-4-3-5-9-17)35(30,31)22-11-7-6-10-20(22)26-27-24-19(25)13-12-16-14-18(36(32,33)34)15-21(29)23(16)24/h3-15,29H,2,25H2,1H3,(H,32,33,34)


name: C.I. Acid red 118
cas: 12217-35-5
chemspiderid: 4590222
formula: C25H24N4O6S2
inchikey: JQNSWTWZESAPPA-UHFFFAOYSA-N
norman_susdat_id: NS00020943
pubchem_cid: NA
smiles: CCN(c1ccccc1)S(=O)(=O)c1c(C)ccc(c1)N=Nc1c2c(O)cc(cc2ccc1N)S(=O)(=O)O
inchi:
InChI=1S/C25H24N4O6S2/c1-3-29(19-7-5-4-6-8-19)36(31,32)23-14-18(11-9-16(23)2)27-28-25-21(26)12-10-17-13-20(37(33,34)35)15-22(30)24(17)25/h4-15,30H,3,26H2,1-2H3,(H,33,34,35)/b28-27+


cas: 12217-38-8
formula: C24H21Cl2N5O6S2
inchikey: QHIQXLZTEFYFMR-UHFFFAOYSA-M
norman_susdat_id: NS00053428
pubchem_cid: NA
smiles: [Na+].O=C1N(N=C(C)C1N=NC=2C=CC=CC2S(=O)(=O)N(C=3C=CC=CC3)CC)C4=CC(Cl)=C(C=C4Cl)S(=O)(=O)[O-]
name:
Sodium 2,5-dichloro-4-[4-[[2-[(ethylphenylamino)sulphonyl]phenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulphonate

inchi:
InChI=1/C24H21Cl2N5O6S2.Na/c1-3-30(16-9-5-4-6-10-16)38(33,34)21-12-8-7-11-19(21)27-28-23-15(2)29-31(24(23)32)20-13-18(26)22(14-17(20)25)39(35,36)37;/h4-14,23H,3H2,1-2H3,(H,35,36,37);/q;+1/p-1


cas: 12217-45-7
chemspiderid: 104546
dtxsid: DTXSID90276191
formula: C19H24Cl2N5O2
inchikey: KAPMUXBQCAXXIQ-PGCQSHBKSA-M
norman_susdat_id: NS00020944
pubchem_cid: NA
smiles: [Cl-].CCN(CC[N+](C)(C)C)C1=CC=C(C=C1)N=NC1=C(Cl)C=C(C=C1Cl)[N+]([O-])=O
name:
2-[{4-[(e)-(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl}(ethyl)amino]-n,n,n-trimethylethanaminium chloride

inchi:
InChI=1S/C19H24Cl2N5O2/c1-5-24(10-11-26(2,3)4)15-8-6-14(7-9-15)22-23-19-17(20)12-16(25(27)28)13-18(19)21/h6-9,12-13H,5,10-11H2,1-4H3/q+1/b23-22+


name: 2-(ethyl{4-[(e)-(4-nitrophenyl)diazenyl]phenyl}amino)-n,n,n-trimethylethanaminium chloride
cas: 12217-46-8
chemspiderid: 83689
dtxsid: DTXSID50275903
formula: C19H26N5O2
inchikey: CDXPPAZRPFJAIY-ANVLNOONSA-M
norman_susdat_id: NS00020945
pubchem_cid: NA
smiles: [Cl-].CCN(CC[N+](C)(C)C)c1ccc(cc1)N=Nc1ccc(cc1)[N+](=O)[O-]
inchi:
InChI=1S/C19H26N5O2/c1-5-22(14-15-24(2,3)4)18-10-6-16(7-11-18)20-21-17-8-12-19(13-9-17)23(25)26/h6-13H,5,14-15H2,1-4H3/q+1/b21-20-


name: 2-[2-[4-[(2-cyanoethyl)methylamino]phenyl]vinyl]-1,3,3-trimethyl-3H-indolium chloride
cas: 12217-48-0
dtxsid: DTXSID0041723
formula: C23H26N3
inchikey: NJIRSTSECXKPCO-UHFFFAOYSA-M
norman_susdat_id: NS00053429
pubchem_cid: NA
smiles: [Cl-].N#CCCN(C1=CC=C(C=C1)C=CC2=[N+](C=3C=CC=CC3C2(C)C)C)C
inchi:
InChI=1/C23H26N3.ClH/c1-23(2)20-8-5-6-9-21(20)26(4)22(23)15-12-18-10-13-19(14-11-18)25(3)17-7-16-24;/h5-6,8-15H,7,17H2,1-4H3;1H/q+1;/p-1


cas: 12217-64-0
dtxsid: DTXSID40889593
formula: C37H32N6O15S4
inchikey: DQZDXNOLPPLSFD-UHFFFAOYSA-J
norman_susdat_id: NS00052408
pubchem_cid: NA
name:
Tetrasodium 7,7'-[carbonylbis[imino(5-methoxy-2-methyl-4,1-phenylene)azo]]bis(naphthalene-1,3-disulphonate)

inchi:
InChI=1/C37H32N6O15S4.4Na/c1-19-9-31(33(57-3)17-29(19)42-40-23-7-5-21-11-25(59(45,46)47)15-35(27(21)13-23)61(51,52)53)38-37(44)39-32-10-20(2)30(18-34(32)58-4)43-41-24-8-6-22-12-26(60(48,49)50)16-36(28(22)14-24)62(54,55)56;;;;/h5-18H,1-4H3,(H2,38,39,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;;/q;4*+1/p-4

smiles:
[Na+].[Na+].[Na+].[Na+].O=C(NC1=CC(=C(N=NC2=CC=C3C=C(C=C(C3=C2)S(=O)(=O)[O-])S(=O)(=O)[O-])C=C1OC)C)NC4=CC(=C(N=NC5=CC=C6C=C(C=C(C6=C5)S(=O)(=O)[O-])S(=O)(=O)[O-])C=C4OC)C


name: 9,10-Anthracenedione, 1,5-diaminochloro-4,8-dihydroxy-
cas: 12217-79-7
chemspiderid: 23815
dtxsid: DTXSID0065270
formula: C14H9Cl1N2O4
inchikey: SIRMWLMEYFPGAD-UHFFFAOYSA-N
norman_susdat_id: NS00019937
pubchem_cid: 25528
smiles: Nc1ccc(O)c2c1C(=O)c1c(O)cc(Cl)c(N)c1C2=O
inchi:
InChI=1S/C14H9ClN2O4/c15-4-3-7(19)10-11(12(4)17)14(21)9-6(18)2-1-5(16)8(9)13(10)20/h1-3,18-19H,16-17H2


name: C.I. Disperse Blue 60
cas: 12217-80-0
chemspiderid: 23816
dtxsid: DTXSID5065271
formula: C20H17N3O5
inchikey: WBCXRDHKXHADQF-UHFFFAOYSA-N
norman_susdat_id: NS00019638
pubchem_cid: 25530
smiles: COCCCn1c(=O)c2c(N)c3c(c(N)c2c1=O)c(=O)c1ccccc1c3=O
inchi:
InChI=1S/C20H17N3O5/c1-28-8-4-7-23-19(26)13-14(20(23)27)16(22)12-11(15(13)21)17(24)9-5-2-3-6-10(9)18(12)25/h2-3,5-6H,4,7-8,21-22H2,1H3


name: 1,1,1,3-Tetramethyl-3,3-bis(1,1,2,2,3,3,6,6,6-nonafluorohexyl)disiloxane
cas: 122179-35-5
dtxsid: DTXSID20700297
formula: C16H20F18OSi2
inchikey: WCXHKBNLYSFANT-UHFFFAOYSA-N
norman_susdat_id: NS00109546
smiles: C[Si](C)(C)O[Si](C)(C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)F)C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)F
inchi:
InChI=1S/C16H20F18OSi2/c1-36(2,3)35-37(4,15(31,32)13(27,28)9(17,18)5-7-11(21,22)23)16(33,34)14(29,30)10(19,20)6-8-12(24,25)26/h5-8H2,1-4H3


cas: 12218-95-0
formula: C38H32CrN8O10S2.H
inchikey: XPUNXSYBPVFQCG-UHFFFAOYSA-K
norman_susdat_id: NS00085387
name:
Hydrogen bis[N-[7-hydroxy-8-[[2-hydroxy-5-[(methylamino)sulphonyl]phenyl]azo]-1-naphthyl]acetamidato(2-)]chromate(1-)

inchi:
InChI=1/2C19H18N4O5S.Cr/c2*1-11(24)21-14-5-3-4-12-6-8-17(26)19(18(12)14)23-22-15-10-13(7-9-16(15)25)29(27,28)20-2;/h2*3-10,20,25-26H,1-2H3,(H,21,24);/q;;+3/p-3/rC38H33CrN8O10S2/c1-21(48)42-27-9-5-7-23-11-16-33(37(35(23)27)46-44-29-19-25(13-15-31(29)50)58(51,52)40-3)56-39-55-32-18-14-26(59(53,54)41-4)20-30(32)45-47-38-34(57-39)17-12-24-8-6-10-28(36(24)38)43-22(2)49/h5-20,40-41,50H,1-4H3,(H,42,48)(H,43,49)

smiles:
CNS(=O)(=O)c1ccc(O)c(c1)N=Nc2c(O[Cr]3Oc4ccc(cc4N=Nc5c(O3)ccc6cccc(NC(=O)C)c56)S(=O)(=O)NC)ccc7cccc(NC(=O)C)c27


cas: 12219-30-6
formula: C40H31N3O8S2.Na
inchikey: WYGXRAJPLKXGEM-UHFFFAOYSA-M
norman_susdat_id: NS00085833
name:
Sodium hydrogen -2-hydroxy-5-[[4-[[4-[(4-hydroxy-3-sulphonatophenyl)amino]phenyl](1-methyl-2-phenyl-1H-indol-3-yl)methylene]-2,5-cyclohexadien-1-ylidene]amino]benzenesulphonate

inchi:
InChI=1/C40H31N3O8S2.Na/c1-43-33-10-6-5-9-32(33)39(40(43)27-7-3-2-4-8-27)38(25-11-15-28(16-12-25)41-30-19-21-34(44)36(23-30)52(46,47)48)26-13-17-29(18-14-26)42-31-20-22-35(45)37(24-31)53(49,50)51;/h2-24,41,44-45H,1H3,(H,46,47,48)(H,49,50,51);/q;+1/p-1/rC40H30N3NaO8S2/c1-43-33-10-6-5-9-32(33)39(40(43)27-7-3-2-4-8-27)38(25-11-15-28(16-12-25)41-30-19-21-34(45)36(23-30)53(47,48)49)26-13-17-29(18-14-26)42-31-20-22-35(46)37(24-31)54(50,51)52-44/h2-24,41,45-46H,1H3,(H,47,48,49)

smiles:
Cn1c(c2ccccc2)c(C(=C3C=CC(=Nc4ccc(O)c(c4)S(=O)(=O)O[Na])C=C3)c5ccc(Nc6ccc(O)c(c6)S(=O)(=O)O)cc5)c7ccccc17


name: 2-{[(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)oxy]methyl}oxirane
cas: 122193-68-4
dtxsid: DTXSID40336476
formula: C11H9F13O2
inchikey: DRSDQADBHIDJCU-UHFFFAOYSA-N
norman_susdat_id: NS00110185
smiles: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOCC1CO1
inchi:
InChI=1S/C11H9F13O2/c12-6(13,1-2-25-3-5-4-26-5)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h5H,1-4H2


name: C.I. Acid Orange 67
cas: 12220-06-3
chemspiderid: 23817
dtxsid: DTXSID0065272
formula: C26H22N4O8S2
inchikey: GNFJBURFXWYRQN-UHFFFAOYSA-M
norman_susdat_id: NS00019938
pubchem_cid: 25531
smiles: [Na+].Cc1ccc(cc1)S(=O)(=O)Oc1ccc(N=Nc2cccc(Nc3c(cc(cc3)S(=O)(=O)[O-])[N+](=O)[O-])c2)c(C)c1
inchi:
InChI=1S/C26H22N4O8S2/c1-17-6-9-22(10-7-17)40(36,37)38-21-8-12-24(18(2)14-21)29-28-20-5-3-4-19(15-20)27-25-13-11-23(39(33,34)35)16-26(25)30(31)32/h3-16,27H,1-2H3,(H,33,34,35)


name: C.I. Acid Violet 48
cas: 12220-51-8
chemspiderid: 10142898
dtxsid: DTXSID4051320
formula: C37H40N2O9S2
inchikey: VVIVVAIHOWVTHB-UHFFFAOYSA-L
norman_susdat_id: NS00020259
pubchem_cid: 11969493
inchi:
InChI=1S/C37H40N2O9S2/c1-19-15-20(2)35(50(45,46)47)21(3)32(19)39-25-17-27(31(38)30-29(25)33(40)23-11-9-10-12-24(23)34(30)41)48-26-14-13-22(16-28(26)49(42,43)44)37(7,8)18-36(4,5)6/h9-17,39H,18,38H2,1-8H3,(H,42,43,44)(H,45,46,47)

smiles:
[Na+].[Na+].CC1=CC(C)=C(NC2=CC(OC3=C(C=C(C=C3)C(C)(C)CC(C)(C)C)S([O-])(=O)=O)=C(N)C3=C2C(=O)C2=CC=CC=C2C3=O)C(C)=C1S([O-])(=O)=O


cas: 12220-64-3
formula: C20H14Cl2N4O7S2.2Na
inchikey: KRVDIUOUSKADMQ-UHFFFAOYSA-L
norman_susdat_id: NS00086503
smiles: [Na+].[Na+].[O-]S(=O)(=O)c3c4ccccc4ccc3N=NC2C(\C)=N/N(c1cc(Cl)c(cc1Cl)S([O-])(=O)=O)C2=O
name:
Disodium 2-[[1-(2,5-dichloro-4-sulphonatophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]azo]naphthalene-1-sulphonate

inchi:
InChI=1/C20H14Cl2N4O7S2.2Na/c1-10-18(20(27)26(25-10)16-8-14(22)17(9-13(16)21)34(28,29)30)24-23-15-7-6-11-4-2-3-5-12(11)19(15)35(31,32)33;;/h2-9,18H,1H3,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2


cas: 12221-37-3
dtxsid: DTXSID20924113
formula: C21H24Cl2N5O2S
inchikey: VZOOHWGPNLPIHR-UHFFFAOYSA-N
norman_susdat_id: NS00052564
pubchem_cid: 19798217
smiles: [Cl-].O=C(N)CC[N+]1=C(N=NC2=CC=C(C=C2)N(CCCl)CCCl)SC=3C=C(OC)C=CC31
name:
3-(3-amino-3-oxopropyl)-2-[[4-[bis(2-chloroethyl)amino]phenyl]azo]-6-methoxybenzothiazolium chloride

inchi:
InChI=1/C21H23Cl2N5O2S.ClH/c1-30-17-6-7-18-19(14-17)31-21(28(18)11-8-20(24)29)26-25-15-2-4-16(5-3-15)27(12-9-22)13-10-23;/h2-7,14H,8-13H2,1H3,(H-,24,29);1H


name: 3-(3-amino-3-oxopropyl)-2-[[4-(diethylamino)phenyl]azo]-6-ethoxybenzothiazolium chloride
cas: 12221-38-4
dtxsid: DTXSID80884542
formula: C22H28N5O2S
inchikey: POELEEGOWIJNBI-UHFFFAOYSA-N
norman_susdat_id: NS00052141
pubchem_cid: 82977
smiles: [Cl-].O=C(N)CC[N+]1=C(N=NC2=CC=C(C=C2)N(CC)CC)SC=3C=C(OCC)C=CC31
inchi:
InChI=1/C22H27N5O2S.ClH/c1-4-26(5-2)17-9-7-16(8-10-17)24-25-22-27(14-13-21(23)28)19-12-11-18(29-6-3)15-20(19)30-22;/h7-12,15H,4-6,13-14H2,1-3H3,(H-,23,28);1H


name: 3-(3-amino-3-oxopropyl)-2-[[4-(diethylamino)-m-tolyl]azo]-6-methylbenzothiazolium chloride
cas: 12221-39-5
dtxsid: DTXSID80924114
formula: C22H28N5OS
inchikey: MLRQFXBXJXTPHX-UHFFFAOYSA-N
norman_susdat_id: NS00052565
pubchem_cid: NA
smiles: [Cl-].O=C(N)CC[N+]1=C(N=NC2=CC=C(C(=C2)C)N(CC)CC)SC=3C=C(C=CC31)C
inchi:
InChI=1/C22H27N5OS.ClH/c1-5-26(6-2)18-10-8-17(14-16(18)4)24-25-22-27(12-11-21(23)28)19-9-7-15(3)13-20(19)29-22;/h7-10,13-14H,5-6,11-12H2,1-4H3,(H-,23,28);1H


name: 3-(3-amino-3-oxopropyl)-2-[[1-methyl-2-(p-tolyl)-1H-indol-3-yl]azo]benzothiazolium chloride
cas: 12221-63-5
dtxsid: DTXSID40924115
formula: C26H24N5OS
inchikey: ZWZXYCGGYVNIIP-UHFFFAOYSA-N
norman_susdat_id: NS00053473
pubchem_cid: NA
smiles: [Cl-].O=C(N)CC[N+]1=C(N=NC=2C=3C=CC=CC3N(C2C4=CC=C(C=C4)C)C)SC=5C=CC=CC51
inchi:
InChI=1/C26H23N5OS.ClH/c1-17-11-13-18(14-12-17)25-24(19-7-3-4-8-20(19)30(25)2)28-29-26-31(16-15-23(27)32)21-9-5-6-10-22(21)33-26;/h3-14H,15-16H2,1-2H3,(H-,27,32);1H


name: Basic Red 46
cas: 12221-69-1
chemspiderid: 84603
dtxsid: DTXSID30879822
formula: C18H22N6
inchikey: MQTXAODTLDHXHR-QZQOTICOSA-N
norman_susdat_id: NS00013386
pubchem_cid: NA
smiles: [Br-].CN1C=N[NH+](C)C1N=Nc2ccc(cc2)N(C)Cc3ccccc3
inchi:
InChI=1S/C18H22N6.BrH/c1-22(13-15-7-5-4-6-8-15)17-11-9-16(10-12-17)20-21-18-23(2)14-19-24(18)3;/h4-12,14,18H,13H2,1-3H3;1H


name: Evogliptin
cas: 1222102-29-5
dtxsid: DTXSID00153545
formula: C19H26F3N3O3
inchikey: LCDDAGSJHKEABN-MLGOLLRUSA-N
norman_susdat_id: NS00072931
smiles: CC(C)(C)OC[C@@H]1C(=O)NCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
inchi:
InChI=1S/C19H26F3N3O3/c1-19(2,3)28-10-16-18(27)24-4-5-25(16)17(26)8-12(23)6-11-7-14(21)15(22)9-13(11)20/h7,9,12,16H,4-6,8,10,23H2,1-3H3,(H,24,27)/t12-,16-/m1/s1


name: C.I. Direct Blue 80
cas: 12222-00-3
chemspiderid: 23819
dtxsid: DTXSID5065273
formula: C32H22N4O16S4
inchikey: FTGXCLZZPPMCHU-UHFFFAOYSA-F
norman_susdat_id: NS00019481
pubchem_cid: 25533
inchi:
InChI=1S/C32H22N4O16S4/c37-25-11-15(1-7-23(25)33-35-29-21-5-3-19(53(41,42)43)9-17(21)13-27(31(29)39)55(47,48)49)16-2-8-24(26(38)12-16)34-36-30-22-6-4-20(54(44,45)46)10-18(22)14-28(32(30)40)56(50,51)52/h1-14,37-40H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)/b35-33+,36-34+

smiles:
[Na+].[Na+].[Na+].[Na+].[Cu++].[Cu++].[O-]c1c(ccc(c1)c1cc([O-])c(cc1)N=Nc1c([O-])c(cc2c1ccc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-])N=Nc1c([O-])c(cc2c1ccc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-]


cas: 12222-60-5
formula: C48H32N8O18S6.6Na
inchikey: YHNSVZNUHTUJMW-UHFFFAOYSA-H
norman_susdat_id: NS00086515
name:
Hexasodium 2,2'-[azobis[(2-sulphonato-4,1-phenylene)vinylene(3-sulphonato-4,1-phenylene)]]bis[2H-naphtho[1,2-d]triazole-5-sulphonate]

inchi:
InChI=1/C48H32N8O18S6.6Na/c57-75(58,59)41-21-31(17-13-27(41)9-11-29-15-19-33(23-43(29)77(63,64)65)55-51-39-25-45(79(69,70)71)35-5-1-3-7-37(35)47(39)53-55)49-50-32-18-14-28(42(22-32)76(60,61)62)10-12-30-16-20-34(24-44(30)78(66,67)68)56-52-40-26-46(80(72,73)74)36-6-2-4-8-38(36)48(40)54-56;;;;;;/h1-26H,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74);;;;;;/q;6*+1/p-6/rC48H26N8Na6O18S6/c57-75-81(63,64)41-21-31(17-13-27(41)9-11-29-15-19-33(23-43(29)83(67,68)77-59)55-51-39-25-45(85(71,72)79-61)35-5-1-3-7-37(35)47(39)53-55)49-50-32-18-14-28(42(22-32)82(65,66)76-58)10-12-30-16-20-34(24-44(30)84(69,70)78-60)56-52-40-26-46(86(73,74)80-62)36-6-2-4-8-38(36)48(40)54-56/h1-26H

smiles:
[Na]OS(=O)(=O)c1cc(ccc1C=Cc2ccc(cc2S(=O)(=O)O[Na])n3nc4cc(c5ccccc5c4n3)S(=O)(=O)O[Na])N=Nc6ccc(C=Cc7ccc(cc7S(=O)(=O)O[Na])n8nc9cc(c%10ccccc%10c9n8)S(=O)(=O)O[Na])c(c6)S(=O)(=O)O[Na]


name: C.I. Disperse Blue 35
cas: 12222-75-2
chemspiderid: 75506
dtxsid: DTXSID8073394
formula: C20H14N2O5
inchikey: OXLITIGRBOEDEZ-UHFFFAOYSA-N
norman_susdat_id: NS00020946
pubchem_cid: 83683
smiles: c1cc(ccc1c2cc(c3c(c2N)C(=O)c4c(ccc(c4C3=O)N)O)O)O
inchi:
InChI=1S/C20H14N2O5/c21-11-5-6-12(24)15-14(11)19(26)16-13(25)7-10(18(22)17(16)20(15)27)8-1-3-9(23)4-2-8/h1-7,23-25H,21-22H2


name: C.I. Disperse blue 106
cas: 12223-01-7
chemspiderid: 97163
formula: C14H17N5O3S1
inchikey: UIHYHADQHHUIOF-WUKNDPDISA-N
norman_susdat_id: NS00020733
pubchem_cid: NA
smiles: CCN(CCO)c1cc(C)c(cc1)N=Nc1ncc(s1)[N+](=O)[O-]
inchi:
InChI=1S/C14H17N5O3S/c1-3-18(6-7-20)11-4-5-12(10(2)8-11)16-17-14-15-9-13(23-14)19(21)22/h4-5,8-9,20H,3,6-7H2,1-2H3/b17-16+


name: 3-[[4-[[2-chloro-4-(methylsulphonyl)phenyl]azo]-3-methylphenyl]ethylamino]propiononitrile
cas: 12223-30-2
formula: C19H21ClN4O2S
inchikey: CALNYWCMOCMHSQ-UHFFFAOYSA-N
norman_susdat_id: NS00052142
pubchem_cid: 21115870
smiles: N#CCCN(C1=CC=C(N=NC2=CC=C(C=C2Cl)S(=O)(=O)C)C(=C1)C)CC
inchi:
InChI=1/C19H21ClN4O2S/c1-4-24(11-5-10-21)15-6-8-18(14(2)12-15)22-23-19-9-7-16(13-17(19)20)27(3,25)26/h6-9,12-13H,4-5,11H2,1-3H3


name: Benzonitrile, 2-[[4-[[2-(acetyloxy)ethyl](2-cyanoethyl)amino]phenyl]azo]-5-nitro-
cas: 12223-39-1
chemspiderid: 74869
dtxsid: DTXSID0065274
formula: C20H18N6O4
inchikey: UKDMYBSNSXIHND-UHFFFAOYSA-N
norman_susdat_id: NS00020948
pubchem_cid: 82979
smiles: CC(=O)OCCN(CCC#N)c1ccc(cc1)N=Nc1c(cc(cc1)[N+](=O)[O-])C#N
inchi:
InChI=1S/C20H18N6O4/c1-15(27)30-12-11-25(10-2-9-21)18-5-3-17(4-6-18)23-24-20-8-7-19(26(28)29)13-16(20)14-22/h3-8,13H,2,10-12H2,1H3/b24-23+


name: Benzenesulfonamide, 3-nitro-4-(phenylamino)-
cas: 12223-84-6
chemspiderid: 74870
dtxsid: DTXSID5065275
formula: C12H11N3O4S1
inchikey: JNMYHXDAWVTDMS-UHFFFAOYSA-N
norman_susdat_id: NS00020949
pubchem_cid: 82980
smiles: NS(=O)(=O)c1cc(c(Nc2ccccc2)cc1)[N+](=O)[O-]
inchi:
InChI=1S/C12H11N3O4S/c13-20(18,19)10-6-7-11(12(8-10)15(16)17)14-9-4-2-1-3-5-9/h1-8,14H,(H2,13,18,19)


name: C.I. Disperse Yellow 70
cas: 12223-91-5
chemspiderid: 7850424
dtxsid: DTXSID0065276
formula: C24H17N5O5
inchikey: AMVDKIZZWFHBMC-UHFFFAOYSA-N
norman_susdat_id: NS00020950
pubchem_cid: NA
smiles: [O-][N+](=O)c1cc(c(Nc2ccc(N/N=C3/C=CC(=O)C(=C3)c3ccccc3)cc2)cc1)[N+](=O)[O-]
inchi:
InChI=1S/C24H17N5O5/c30-24-13-10-19(14-21(24)16-4-2-1-3-5-16)27-26-18-8-6-17(7-9-18)25-22-12-11-20(28(31)32)15-23(22)29(33)34/h1-15,25-26H/b27-19-


cas: 12224-02-1
formula: C40H44N12O16S4.4Na
inchikey: FUFMEQTUGKXEQF-YZNHWISSSA-J
norman_susdat_id: NS00085725
name:
Tetrasodium 4,4'-bis[[4-[bis(2-hydroxyethyl)amino]-6-[(3-sulphonatophenyl)amino]-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate

inchi:
InChI=1/C40H44N12O16S4.4Na/c53-17-13-51(14-18-54)39-47-35(41-27-3-1-5-31(21-27)69(57,58)59)45-37(49-39)43-29-11-9-25(33(23-29)71(63,64)65)7-8-26-10-12-30(24-34(26)72(66,67)68)44-38-46-36(48-40(50-38)52(15-19-55)16-20-56)42-28-4-2-6-32(22-28)70(60,61)62;;;;/h1-12,21-24,53-56H,13-20H2,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;;;/q;4*+1/p-4

smiles:
[Na+].[Na+].[Na+].[Na+].OCCN(CCO)c1nc(Nc2cccc(c2)S(=O)(=O)[O-])nc(Nc3ccc(\C=C\c4ccc(Nc5nc(Nc6cccc(c6)S(=O)(=O)[O-])nc(n5)N(CCO)CCO)cc4S(=O)(=O)[O-])c(c3)S(=O)(=O)[O-])n1


cas: 12224-98-5
dtxsid: DTXSID8025917
formula: C112H125MoN8O23PW
inchikey: NYXGTCMQVGULNU-UHFFFAOYSA-J
norman_susdat_id: NS00075784
name:
Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate

inchi:
InChI=1S/4C28H31N2O3.Mo.H3O5P.H2O.5O.W/c4*1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25;;1-5-6(2,3)4;;;;;;;/h4*9-16,29-30H,6-8H2,1-5H3;;1H,(H2,2,3,4);1H2;;;;;;/q4*+1;;;;;;;;-1;+2/p-4

smiles:
[O-][Mo](=O)=O.O[W](=O)(=O)OOP([O-])([O-])=O.CCNC1=CC2=[O+]C3=C(C=C(C)C(NCC)=C3)C(C3=CC=CC=C3C(=O)OCC)=C2C=C1C.CCNC1=CC2=[O+]C3=C(C=C(C)C(NCC)=C3)C(C3=CC=CC=C3C(=O)OCC)=C2C=C1C.CCNC1=CC2=[O+]C3=C(C=C(C)C(NCC)=C3)C(C3=CC=CC=C3C(=O)OCC)=C2C=C1C.CCNC1=CC2=[O+]C3=C(C=C(C)C(NCC)=C3)C(C3=CC=CC=C3C(=O)OCC)=C2C=C1C


name: C.I. Pigment Red 176
cas: 12225-06-8
dtxsid: DTXSID5065277
formula: C32H24N6O5
inchikey: LOGJDHWBDGLMNO-UHFFFAOYSA-N
norman_susdat_id: NS00052143
pubchem_cid: NA
smiles: O=C1NC2=CC=C(C=C2N1)NC(=O)C3=CC=4C=CC=CC4C(N=NC5=CC(=CC=C5OC)C(=O)NC=6C=CC=CC6)=C3O
inchi:
InChI=1/C32H24N6O5/c1-43-27-14-11-19(30(40)33-20-8-3-2-4-9-20)16-26(27)37-38-28-22-10-6-5-7-18(22)15-23(29(28)39)31(41)34-21-12-13-24-25(17-21)36-32(42)35-24/h2-17,39H,1H3,(H,33,40)(H,34,41)(H2,35,36,42)


name: C.I. Pigment Violet 32
cas: 12225-08-0
dtxsid: DTXSID0065278
formula: C27H24N6O7S
inchikey: UYYYMGPWQPIMAL-UHFFFAOYSA-N
norman_susdat_id: NS00052420
pubchem_cid: 82983
smiles: O=C1NC2=CC=C(C=C2N1)NC(=O)C3=CC=4C=CC=CC4C(N=NC=5C=C(OC)C(=CC5OC)S(=O)(=O)NC)=C3O
inchi:
InChI=1/C27H24N6O7S/c1-28-41(37,38)23-13-21(39-2)20(12-22(23)40-3)32-33-24-16-7-5-4-6-14(16)10-17(25(24)34)26(35)29-15-8-9-18-19(11-15)31-27(36)30-18/h4-13,28,34H,1-3H3,(H,29,35)(H2,30,31,36)


name: C.I. Pigment Yellow 97
cas: 12225-18-2
chemspiderid: 55473
dtxsid: DTXSID9041736
formula: C26H27Cl1N4O8S1
inchikey: WNWZKKBGFYKSGA-UHFFFAOYSA-N
norman_susdat_id: NS00009668
pubchem_cid: 61559
smiles: COc1cc(NC(=O)C(N=Nc2cc(OC)c(cc2OC)S(=O)(=O)Nc2ccccc2)C(C)=O)c(OC)cc1Cl
inchi:
InChI=1S/C26H27ClN4O8S/c1-15(32)25(26(33)28-18-12-20(36-2)17(27)11-21(18)37-3)30-29-19-13-23(39-5)24(14-22(19)38-4)40(34,35)31-16-9-7-6-8-10-16/h6-14,25,31H,1-5H3,(H,28,33)


name: C.I. Pigment Yellow 100
cas: 12225-21-7
chebiid: CHEBI:68629
chemspiderid: 56098
dtxsid: DTXSID2025921
formula: C16H12N4O9S2
inchikey: RFKITWRHKUYMRJ-ISLYRVAYSA-N
norman_susdat_id: NS00001745
pubchem_cid: NA
smiles: OC(=O)C1=NN(C(=O)C1N=Nc1ccc(cc1)S(O)(=O)=O)c1ccc(cc1)S(O)(=O)=O
inchi:
InChI=1S/C16H12N4O9S2/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29/h1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29)/b18-17+


name: C.I. Reactive Brown 10
cas: 12225-67-1
chemspiderid: 2339034
formula: C20H12Cl2N6O6S1
inchikey: GRQJWISCNBOZMB-AUSSNFPBSA-I
norman_susdat_id: NS00020951
pubchem_cid: NA
inchi:
InChI=1S/C20H12Cl2N6O6S/c21-18-24-19(22)26-20(25-18)23-10-5-6-11-9(7-10)8-14(35(32,33)34)15(16(11)29)28-27-13-4-2-1-3-12(13)17(30)31/h1-8,29H,(H,30,31)(H,32,33,34)(H,23,24,25,26)/b28-27+

smiles:
[H+].c1cc(c(cc1)/N=N/c2c(c3c(cc2S(=O)(=O)[O-])cc(cc3)Nc4nc(nc(n4)Cl)Cl)[O-])C(=O)[O-].c1cc(c(cc1)/N=N/c2c(c3c(cc2S(=O)(=O)[O-])cc(cc3)Nc4nc(nc(n4)Cl)Cl)[O-])C(=O)[O-].[Na+].[Na+].[Cr+++]


name: C.I. Reactive Green 8
cas: 12225-77-3
chemspiderid: 4590357
formula: C40H28Cl1N11O18S5
inchikey: CRPWZYNYCKUHKB-XJUZYCMFSA-I
norman_susdat_id: NS00020952
pubchem_cid: NA
inchi:
InChI=1S/C40H28ClN11O18S5/c41-37-48-39(45-18-5-7-23(24(11-18)46-38(43)55)51-52-26-14-22-16(10-30(26)74(65,66)67)9-19(71(56,57)58)13-29(22)73(62,63)64)50-40(49-37)47-25-12-17(6-8-28(25)72(59,60)61)44-27-15-31(75(68,69)70)34(42)33-32(27)35(53)20-3-1-2-4-21(20)36(33)54/h1-15,44H,42H2,(H3,43,46,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H2,45,47,48,49,50)/b52-51+

smiles:
[Na+].[Na+].[Na+].[Na+].[Na+].NC(=O)Nc1c(ccc(Nc2nc(Cl)nc(Nc3c(ccc(Nc4c5C(=O)c6ccccc6C(=O)c5c(N)c(c4)S(=O)(=O)O)c3)S(=O)(=O)O)n2)c1)N=Nc1c(cc2cc(cc(c2c1)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O


cas: 12225-83-1
dtxsid: DTXSID00889599
formula: C20H19N3O11S3
inchikey: CLTZJLLPARNKJU-UHFFFAOYSA-L
norman_susdat_id: NS00052163
pubchem_cid: 5086911
smiles: [Na+].[Na+].O=C(NC1=CC=C2C=C(C(N=NC3=CC=CC(=C3)S(=O)(=O)CCOS(=O)(=O)[O-])=C(O)C2=C1)S(=O)(=O)[O-])C
name:
Disodium 6-acetamido-4-hydroxy-3-[[3-[[2-(sulphonatooxy)ethyl]sulphonyl]phenyl]azo]naphthalene-2-sulphonate

inchi:
InChI=1/C20H19N3O11S3.2Na/c1-12(24)21-14-6-5-13-9-18(36(28,29)30)19(20(25)17(13)11-14)23-22-15-3-2-4-16(10-15)35(26,27)8-7-34-37(31,32)33;;/h2-6,9-11,25H,7-8H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2


cas: 12225-86-4
formula: C19H12Cl2N8O9S2
inchikey: IHRFTCGTRALYFG-UHFFFAOYSA-N
norman_susdat_id: NS00085886
smiles: Clc1nc(nc(Cl)n1)Nc4ccc(N=NC3\C(=N/N(c2ccc(cc2)S(O)(=O)=O)C3=O)C(O)=O)c(c4)S(O)(=O)=O
name:
4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulphophenyl]azo]-4,5-dihydro-5-oxo-1-(4-sulphophenyl)-1H-pyrazole-3-carboxylic acid

inchi:
InChI=1/C19H12Cl2N8O9S2/c20-17-23-18(21)25-19(24-17)22-8-1-6-11(12(7-8)40(36,37)38)26-27-13-14(16(31)32)28-29(15(13)30)9-2-4-10(5-3-9)39(33,34)35/h1-7,13H,(H,31,32)(H,33,34,35)(H,36,37,38)(H,22,23,24,25)


name: C.I. Reactive red 5
cas: 12226-04-9
chemspiderid: 2341224
formula: C24H16Cl2N6
inchikey: KJPUOJVUFLEJRP-QNEJGDQOSA-N
norman_susdat_id: NS00020953
pubchem_cid: NA
smiles: c1ccc2cc(ccc2c1)/N=N/c3ccc4cc(ccc4c3)NCc5nc(nc(n5)Cl)Cl
inchi:
InChI=1S/C24H16Cl2N6/c25-23-28-22(29-24(26)30-23)14-27-19-8-6-18-13-21(10-7-17(18)11-19)32-31-20-9-5-15-3-1-2-4-16(15)12-20/h1-13,27H,14H2/b32-31+


name: C.I. Reactive red 43
cas: 12226-20-9
chemspiderid: 7851112
formula: C26H20Cl1N7O11S3
inchikey: GPKGMSRUGHGYOA-GTHSLJRASA-K
norman_susdat_id: NS00020954
pubchem_cid: 9576669
inchi:
InChI=1S/C26H20ClN7O11S3/c1-45-16-6-8-19(20(12-16)47(39,40)41)33-34-22-21(48(42,43)44)10-13-9-15(5-7-18(13)23(22)35)29-26-31-24(27)30-25(32-26)28-14-3-2-4-17(11-14)46(36,37)38/h2-12,35H,1H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H2,28,29,30,31,32)/b34-33+

smiles:
[Na+].[Na+].[Na+].COc1cc(c(cc1)N=Nc1c(O)c2ccc(Nc3nc(Nc4cc(ccc4)S(=O)(=O)O)nc(Cl)n3)cc2cc1S(=O)(=O)O)S(=O)(=O)O


name: C.I. Reactive Red 45
cas: 12226-22-1
chemspiderid: 7851723
formula: C27H22Cl1N7O10S3
inchikey: VDRVAKOAJJOPAD-BGSWCMMMSA-K
norman_susdat_id: NS00020955
pubchem_cid: 9577284
inchi:
InChI=1S/C27H22ClN7O10S3/c1-14-8-9-18(20(10-14)47(40,41)42)33-34-23-21(48(43,44)45)12-15-11-17(46(37,38)39)13-19(22(15)24(23)36)29-26-30-25(28)31-27(32-26)35(2)16-6-4-3-5-7-16/h3-13,36H,1-2H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,29,30,31,32)/b34-33+

smiles:
[Na+].[Na+].[Na+].CN(c1ccccc1)c1nc(Cl)nc(Nc2c3c(O)c(N=Nc4c(cc(C)cc4)S(=O)(=O)O)c(cc3cc(c2)S(=O)(=O)O)S(=O)(=O)O)n1


cas: 12226-45-8
chemspiderid: 74871
dtxsid: DTXSID5065279
formula: C20H14Cl2N6O6S2
inchikey: BMAUDWDYKLUBPY-UHFFFAOYSA-L
norman_susdat_id: NS00020956
pubchem_cid: NA
smiles: [Na+].[Na+].Cc1cc(Nc2nc(Cl)nc(Cl)n2)ccc1N=Nc1cc2c(cccc2c(c1)S(=O)(=O)[O-])S(=O)(=O)[O-]
name:
1,5-Naphthalenedisulfonic acid, 3-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylphenyl]azo]-, disodium salt

inchi:
InChI=1S/C20H14Cl2N6O6S2/c1-10-7-11(23-20-25-18(21)24-19(22)26-20)5-6-15(10)28-27-12-8-14-13(17(9-12)36(32,33)34)3-2-4-16(14)35(29,30)31/h2-9H,1H3,(H,29,30,31)(H,32,33,34)(H,23,24,25,26)/b28-27+


name: C.I. Vat Yellow 33
cas: 12227-50-8
chemspiderid: 17287638
dtxsid: DTXSID4065280
formula: C54H32N4O6
inchikey: AJDUTMFFZHIJEM-UHFFFAOYSA-N
norman_susdat_id: NS00020566
pubchem_cid: 16130922
inchi:
InChI=1S/C54H32N4O6/c59-49-39-7-1-3-9-41(39)51(61)47-43(49)11-5-13-45(47)55-53(63)35-19-15-31(16-20-35)33-23-27-37(28-24-33)57-58-38-29-25-34(26-30-38)32-17-21-36(22-18-32)54(64)56-46-14-6-12-44-48(46)52(62)42-10-4-2-8-40(42)50(44)60/h1-30H,(H,55,63)(H,56,64)/b58-57+

smiles:
O=C(Nc1cccc2c1C(=O)c1c(cccc1)C2=O)c1ccc(cc1)c1ccc(cc1)N=Nc1ccc(cc1)c1ccc(cc1)C(=O)Nc1cccc2c1C(=O)c1c(cccc1)C2=O


name: erythrosine
cas: 12227-78-0
chemspiderid: 3144
formula: C20H8I4O5
inchikey: OALHHIHQOFIMEF-UHFFFAOYSA-N
norman_susdat_id: NS00005678
pubchem_cid: 3259
smiles: Oc1c(I)cc2c(Oc3c(I)c(O)c(I)cc3C22OC(=O)c3ccccc23)c1I
inchi:
InChI=1S/C20H8I4O5/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20/h1-6,25-26H


name: Hemibrevetoxin B
cas: 122271-91-4
chebiid: CHEBI:176945
dtxsid: DTXSID70880093
formula: C28H42O7
inchikey: HINDCSLBLBWIIV-HWFPZXRZSA-N
norman_susdat_id: NS00075607
inchi:
InChI=1/C28H42O7/c1-5-6-7-8-9-24-27(3,31)12-10-21-22(33-24)11-13-28(4)25(34-21)16-23-26(35-28)20(30)15-19(32-23)14-18(2)17-29/h5-7,17,19-26,30-31H,1-2,8-16H2,3-4H3/b7-6-/t19-,20+,21-,22+,23-,24-,25+,26+,27+,28-/s2

smiles:
[H][C@@]12C[C@]3([H])O[C@]4([H])CC[C@](C)(O)[C@@H](CCC=C/C=C)O[C@@]4([H])CC[C@@]3(C)O[C@@]1([H])[C@@H](O)C[C@@H](CC(=C)C=O)O2


name: Clofexamide
cas: 1223-36-5
chemspiderid: 26562
dtxsid: DTXSID6046424
formula: C14H21Cl1N2O2
inchikey: UORGKWWJEQDTGX-UHFFFAOYSA-N
norman_susdat_id: NS00023987
pubchem_cid: 28554
smiles: CCN(CC)CCNC(=O)COc1ccc(cc1)Cl CCN(CC)CCNC(=O)COc1ccc(cc1)Cl
inchi:
InChI=1S/C14H21ClN2O2/c1-3-17(4-2)10-9-16-14(18)11-19-13-7-5-12(15)6-8-13/h5-8H,3-4,9-11H2,1-2H3,(H,16,18)


cas: 122304-67-0
dtxsid: DTXSID10882975
norman_susdat_id: NS00109285
name:
2-Perfluoroalkyl(C4-14)ethyl acrylate-ethyl methacrylate-polyethylene glycol mono methacrylate copolymer  (Surflon S 8405)


name: Rosiglitazone
cas: 122320-73-4
chebiid: CHEBI:50122
chemspiderid: 70383
dtxsid: DTXSID7037131
formula: C18H19N3O3S1
inchikey: YASAKCUCGLMORW-UHFFFAOYSA-N
norman_susdat_id: NS00008920
pubchem_cid: 77999
smiles: CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
inchi:
InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)


cas: 1223402-68-3
dtxsid: DTXSID00882666
norman_susdat_id: NS00108895
name:
2-Propenoic acid, 2-methyl-, polymers with 2-(dimethylamino)ethyl methacrylate, Me methacrylate, .gamma.-.omega.-perfluoro-C8-16-alkyl acrylate and vinylpyrrolidone, 2,2´-(1,2-diazenediyl)bis[2-methylpropanenitrile]-initiated, acetates


name: Foscan
cas: 122341-38-2
dtxsid: DTXSID60861270
formula: C44H32N4O4
inchikey: LYPFDBRUNKHDGX-UHFFFAOYSA-N
norman_susdat_id: NS00069598
pubchem_cid: 60751
inchi:
InChI=1S/C44H32N4O4/c49-29-9-1-5-25(21-29)41-33-13-15-35(45-33)42(26-6-2-10-30(50)22-26)37-17-19-39(47-37)44(28-8-4-12-32(52)24-28)40-20-18-38(48-40)43(36-16-14-34(41)46-36)27-7-3-11-31(51)23-27/h1-17,19,21-24,46-47,49-52H,18,20H2

smiles:
Oc1cccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4ccc(n4)c(-c4cccc(O)c4)c4ccc2[nH]4)CC3)c1


name: Ranitidine met 3 -285
cas: 1223418-36-7
chemspiderid: 9197637
formula: C11H15N3O4S1
inchikey: VTFXZYJCJSBXDY-UHFFFAOYSA-N
norman_susdat_id: NS00000874
pubchem_cid: NA
smiles: S(CCNC(NC)=CN(=O)=O)Cc1oc(C=O)cc1
inchi:
InChI=1S/C11H15N3O4S/c1-12-11(6-14(16)17)13-4-5-19-8-10-3-2-9(7-15)18-10/h2-3,6-7,12-13H,4-5,8H2,1H3


cas: 1223498-69-8
formula: C18H21F3N4O3S
inchikey: UELYDGOOJPRWGF-SRQXXRKNSA-N
norman_susdat_id: NS00073076
pubchem_cid: 71494949
smiles: C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc([S@](=N)(=O)C3CC3)cc2)ncc1C(F)(F)F
name:
{cyclopropyl[4-({4-[(3-hydroxybutan-2-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl}amino)phenyl]imino-??-sulfanyl}one

inchi:
InChI=1S/C18H21F3N4O3S/c1-10(26)11(2)28-16-15(18(19,20)21)9-23-17(25-16)24-12-3-5-13(6-4-12)29(22,27)14-7-8-14/h3-6,9-11,14,22,26H,7-8H2,1-2H3,(H,23,24,25)/t10-,11-,29+/m1/s1


name: Sodium 2-[4-[(4-hydroxybiphenyl-3-yl)azo]phenoxy]ethyl sulphate
cas: 12235-21-1
dtxsid: DTXSID10890676
formula: C20H18N2O6S
inchikey: RXWFEYPZHNITEP-UHFFFAOYSA-M
norman_susdat_id: NS00052463
pubchem_cid: 134663
smiles: [Na+].O=S(=O)([O-])OCCOC1=CC=C(N=NC=2C=C(C=CC2O)C=3C=CC=CC3)C=C1
inchi:
InChI=1/C20H18N2O6S.Na/c23-20-11-6-16(15-4-2-1-3-5-15)14-19(20)22-21-17-7-9-18(10-8-17)27-12-13-28-29(24,25)26;/h1-11,14,23H,12-13H2,(H,24,25,26);/q;+1/p-1


cas: 12236-11-2
chemspiderid: 145578
dtxsid: DTXSID40888142
formula: C25H24N2O7S1
inchikey: ALXCWDABTQQKAH-UHFFFAOYSA-N
norman_susdat_id: NS00020957
pubchem_cid: 166283
smiles: CCOCCCNS(=O)(=O)c1ccc(Oc2cc(O)c3C(=O)c4ccccc4C(=O)c3c2N)cc1
name:
Benzenesulfonamide, 4-[(1-amino-9,10-dihydro-4-hydroxy-9,10-dioxo-2-anthracenyl)oxy]-N-(3-ethoxypropyl)-

inchi:
InChI=1S/C25H24N2O7S/c1-2-33-13-5-12-27-35(31,32)16-10-8-15(9-11-16)34-20-14-19(28)21-22(23(20)26)25(30)18-7-4-3-6-17(18)24(21)29/h3-4,6-11,14,27-28H,2,5,12-13,26H2,1H3


name: 2-[[4-[bis(2-hydroxyethyl)amino]-o-tolyl]azo]-5-nitrobenzonitrile
cas: 12236-25-8
formula: C18H19N5O4
inchikey: SAEOXNIKTXFZNK-UHFFFAOYSA-N
norman_susdat_id: NS00085474
smiles: [O-][N+](=O)c2ccc(N=Nc1ccc(cc1C)N(CCO)CCO)c(C#N)c2
inchi:
InChI=1/C18H19N5O4/c1-13-10-15(22(6-8-24)7-9-25)2-4-17(13)20-21-18-5-3-16(23(26)27)11-14(18)12-19/h2-5,10-11,24-25H,6-9H2,1H3


name: C.I. Pigment Orange 36
cas: 12236-62-3
chemspiderid: 23820
dtxsid: DTXSID9041732
formula: C17H13Cl1N6O5
inchikey: DLQMNSDNQWLFSS-UHFFFAOYSA-N
norman_susdat_id: NS00004060
pubchem_cid: 25535
smiles: CC(=O)C(N=Nc1ccc(Cl)cc1[N+]([O-])=O)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
inchi:
InChI=1S/C17H13ClN6O5/c1-8(25)15(23-22-12-4-2-9(18)6-14(12)24(28)29)16(26)19-10-3-5-11-13(7-10)21-17(27)20-11/h2-7,15H,1H3,(H,19,26)(H2,20,21,27)


cas: 12236-64-5
dtxsid: DTXSID4065288
formula: C26H20ClN5O4
inchikey: UHZVOVCIPHZPEI-UHFFFAOYSA-N
norman_susdat_id: NS00052210
pubchem_cid: 82995
smiles: O=C(N)C1=CC=C(Cl)C(N=NC2=C(O)C(=CC=3C=CC=CC32)C(=O)NC4=CC=C(C=C4)NC(=O)C)=C1
name:
N-[4-(acetylamino)phenyl]-4-[[5-(aminocarbonyl)-2-chlorophenyl]azo]-3-hydroxynaphthalene-2-carboxamide

inchi:
InChI=1/C26H20ClN5O4/c1-14(33)29-17-7-9-18(10-8-17)30-26(36)20-12-15-4-2-3-5-19(15)23(24(20)34)32-31-22-13-16(25(28)35)6-11-21(22)27/h2-13,34H,1H3,(H2,28,35)(H,29,33)(H,30,36)


cas: 12236-82-7
dtxsid: DTXSID50924141
formula: C23H16N6O8S2
inchikey: VXFCBAKKUOMQFH-UHFFFAOYSA-N
norman_susdat_id: NS00052464
pubchem_cid: NA
smiles: O=C1C=2C=CC=CC2C(=O)C3=C(N)C(=CC(NC4=CC=C(NC=5N=CN=CN5)C(=C4)S(=O)(=O)O)=C13)S(=O)(=O)O
name:
1-amino-4-[[4-[[4-chloro-6-[[3(or4)-sulphophenyl]amino]-1,3,5-triazin-2-yl]amino]-3-sulphophenyl]amino]-9,10-dihydro-9,10-dioxoanthracene-2-sulphonic acid

inchi:
InChI=1/C23H16N6O8S2/c24-20-17(39(35,36)37)8-15(18-19(20)22(31)13-4-2-1-3-12(13)21(18)30)28-11-5-6-14(16(7-11)38(32,33)34)29-23-26-9-25-10-27-23/h1-10,28H,24H2,(H,32,33,34)(H,35,36,37)(H,25,26,27,29)


name: C.I. Reactive blue 49
cas: 12236-92-9
chemspiderid: 145632
formula: C32H26Cl1N7O11S3
inchikey: ZUCXUTRTSQLRCV-UHFFFAOYSA-K
norman_susdat_id: NS00020958
pubchem_cid: NA
inchi:
InChI=1S/C32H26ClN7O11S3/c1-13-25(36-20-12-21(53(46,47)48)24(34)23-22(20)27(41)18-9-4-5-10-19(18)28(23)42)14(2)29(54(49,50)51)15(3)26(13)37-32-39-30(33)38-31(40-32)35-16-7-6-8-17(11-16)52(43,44)45/h4-12,36H,34H2,1-3H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H2,35,37,38,39,40)

smiles:
[Na+].[Na+].[Na+].Cc1c(Nc2c3C(=O)c4ccccc4C(=O)c3c(N)c(c2)S(=O)(=O)O)c(C)c(c(C)c1Nc1nc(Nc2cc(ccc2)S(=O)(=O)O)nc(Cl)n1)S(=O)(=O)O


name: C.I. Reactive brown 2
cas: 12236-93-0
chemspiderid: 145516
formula: C31H24Cl1N9O12S4
inchikey: JAHOBQDOBYFPTP-BCGUUQPLSA-J
norman_susdat_id: NS00020959
pubchem_cid: NA
inchi:
InChI=1S/C31H24ClN9O12S4/c1-14-10-25(40-41-28-21-12-17(55(45,46)47)13-27(57(51,52)53)19(21)5-8-26(28)56(48,49)50)15(2)9-24(14)39-38-23-7-6-22(34-31-36-29(32)35-30(33)37-31)18-4-3-16(11-20(18)23)54(42,43)44/h3-13H,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H3,33,34,35,36,37)/b39-38+,41-40?

smiles:
[Na+].[Na+].[Na+].[Na+].Cc1cc(N=Nc2c3cc(cc(c3ccc2S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)c(C)cc1N=Nc1ccc(Nc2nc(Cl)nc(N)n2)c2ccc(cc12)S(=O)(=O)O


cas: 12237-01-3
dtxsid: DTXSID50889600
formula: C27H22ClN7O11S3
inchikey: YFIWOVRNIAJHTA-UHFFFAOYSA-K
norman_susdat_id: NS00052603
pubchem_cid: 159522
name:
Trisodium 7-[[4-chloro-6-[(4-sulphonatophenyl)amino]-1,3,5-triazin-2-yl]methylamino]-4-hydroxy-3-[(4-methoxy-2-sulphonatophenyl)azo]naphthalene-2-sulphonate

inchi:
InChI=1/C27H22ClN7O11S3.3Na/c1-35(27-31-25(28)30-26(32-27)29-15-3-7-18(8-4-15)47(37,38)39)16-5-9-19-14(11-16)12-22(49(43,44)45)23(24(19)36)34-33-20-10-6-17(46-2)13-21(20)48(40,41)42;;;/h3-13,36H,1-2H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,29,30,31,32);;;/q;3*+1/p-3

smiles:
[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(C=C1)NC2=NC(Cl)=NC(=N2)N(C=3C=CC=4C(C3)=CC(=C(N=NC5=CC=C(OC)C=C5S(=O)(=O)[O-])C4O)S(=O)(=O)[O-])C


name: N-Ethyl-N-methyl-3-(pyrrolidin-3-yl)benzamide--hydrogen chloride (1/1)
cas: 12237-27-3
chemspiderid: 24609629
dtxsid: DTXSID70676559
formula: C14H20N2O1
inchikey: JRKOTWNXVJULFC-UHFFFAOYSA-N
norman_susdat_id: NS00020260
pubchem_cid: 46835747
smiles: CCN(C)C(=O)c1cccc(c1)C2CCNC2.Cl
inchi:
InChI=1S/C14H20N2O/c1-3-16(2)14(17)12-6-4-5-11(9-12)13-7-8-15-10-13/h4-6,9,13,15H,3,7-8,10H2,1-2H3/t13-/m0/s1


cas: 12237-62-6
chemspiderid: 79390
formula: C20H13N1O3
inchikey: ZNQIAQXHADXXQI-UHFFFAOYSA-N
norman_susdat_id: NS00002459
pubchem_cid: 88001
smiles: Oc1ccc(Nc2ccccc2)c2C(=O)c3ccccc3C(=O)c12
name:
ferrate(4-), hexakis(cyano-C)-, methylated 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]benzenamine copper(2+) salts

inchi:
InChI=1S/C20H13NO3/c22-16-11-10-15(21-12-6-2-1-3-7-12)17-18(16)20(24)14-9-5-4-8-13(14)19(17)23/h1-11,21-22H


name: C.I. Pigment Red 169
cas: 12237-63-7
chemspiderid: 25948519
dtxsid: DTXSID5093975
formula: C28H30N2O3
inchikey: AHTNVBJVLMADDQ-RULMAUPOSA-N
norman_susdat_id: NS00019939
pubchem_cid: NA
smiles: CCc1cccc(c1C(=O)O)c2c3cc(c(cc3oc-4c/c(=NCC)/c(cc24)C)NCC)C.[Fe].[Cu]
inchi:
InChI=1S/C28H30N2O3/c1-6-18-10-9-11-19(26(18)28(31)32)27-20-12-16(4)22(29-7-2)14-24(20)33-25-15-23(30-8-3)17(5)13-21(25)27/h9-15,29H,6-8H2,1-5H3,(H,31,32)/b30-23+


cas: 122371-93-1
chemspiderid: 57430835
dtxsid: DTXSID80888904
formula: C19H20Cl1N5O3S1
inchikey: SXIKWSUXCBSFTQ-UHFFFAOYSA-N
norman_susdat_id: NS00007854
pubchem_cid: 12116632
smiles: CCN(CC)c1ccc(N=Nc2sc(C=O)c(Cl)c2C#N)c(NC(=O)COC)c1
name:
Acetamide, N-[2-[2-(4-chloro-3-cyano-5-formyl-2-thienyl)diazenyl]-5-(diethylamino)phenyl]-2-methoxy-

inchi:
InChI=1S/C19H20ClN5O3S/c1-4-25(5-2)12-6-7-14(15(8-12)22-17(27)11-28-3)23-24-19-13(9-21)18(20)16(10-26)29-19/h6-8,10H,4-5,11H2,1-3H3,(H,22,27)


cas: 12239-00-8
dtxsid: DTXSID80868049
formula: C24H23N7O11S3
inchikey: MLOVXTFKTATMKP-UHFFFAOYSA-N
norman_susdat_id: NS00052211
pubchem_cid: 5360390
name:
5-[[4-(aminosulphonyl)-2-nitrophenyl]amino]-2-[[4-[[4-(aminosulphonyl)-2-nitrophenyl]amino]phenyl]amino]benzenesulphonic acid

inchi:
InChI=1/C24H21N7O11S3/c25-43(36,37)17-6-9-19(22(12-17)30(32)33)27-14-1-3-15(4-2-14)28-21-8-5-16(11-24(21)45(40,41)42)29-20-10-7-18(44(26,38)39)13-23(20)31(34)35/h1-13,27-29H,(H2,25,36,37)(H2,26,38,39)(H,40,41,42)

smiles:
O=[N+]([O-])C1=CC(=CC=C1NC2=CC=C(C=C2)NC3=CC=C(C=C3S(=O)(=O)O)NC4=CC=C(C=C4[N+](=O)[O-])S(=O)(=O)N)S(=O)(=O)N


name: C.I. Acid Yellow 49
cas: 12239-15-5
dtxsid: DTXSID9065289
formula: C16H13Cl2N5O3S
inchikey: QHVBDWZOQBMLLW-UHFFFAOYSA-N
norman_susdat_id: NS00052465
pubchem_cid: 25537
smiles: O=S(=O)(O)C=1C=C(Cl)C(N=NC=2C(=NN(C=3C=CC=CC3)C2N)C)=CC1Cl
inchi:
InChI=1/C16H13Cl2N5O3S/c1-9-15(16(19)23(22-9)10-5-3-2-4-6-10)21-20-13-7-12(18)14(8-11(13)17)27(24,25)26/h2-8H,19H2,1H3,(H,24,25,26)


name: C.I. Disperse Blue 79
cas: 12239-34-8
chemspiderid: 21160025
dtxsid: DTXSID5044524
formula: C24H27Br1N6O10
inchikey: VQIRFOAILLIZOY-UHFFFAOYSA-N
norman_susdat_id: NS00019940
pubchem_cid: 2825062
smiles: CCOc1c(cc(NC(=O)C)c(c1)N=Nc1cc(cc(c1Br)[N+](=O)[O-])[N+](=O)[O-])N(CCOC(=O)C)CCOC(=O)C
inchi:
InChI=1S/C24H27BrN6O10/c1-5-39-23-13-19(27-28-20-10-17(30(35)36)11-22(24(20)25)31(37)38)18(26-14(2)32)12-21(23)29(6-8-40-15(3)33)7-9-41-16(4)34/h10-13H,5-9H2,1-4H3,(H,26,32)/b28-27+


name: Copper monochlorophthalocyanine
cas: 12239-87-1
chemspiderid: 21160026
dtxsid: DTXSID3051622
formula: C32H20N8
inchikey: UODKSNQRYKJFKC-UHFFFAOYNA-M
norman_susdat_id: NS00019546
pubchem_cid: NA
inchi:
InChI=1S/C32H20N8/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25/h1-18H,(H2,33,34,35,36,37,38,39,40)/t17-,18-/m1/s1

smiles:
[Cl-].[Cu++].N1C2=N/C3=N/C(=NC4=C5C=CC=CC5=C([N-]4)N=C4/N=C(/N=C1/C1C=CC=CC21)C1=CC=CC=C41)/C1=CC=CC=C31


name: Ethyl vanillin glucoside
cas: 122397-96-0
chebiid: CHEBI:168510
chemspiderid: 9338351
dtxsid: DTXSID50153590
formula: C15H20O8
inchikey: SWESETWDPGZBCR-UHFFFAOYSA-N
norman_susdat_id: NS00008547
pubchem_cid: 21924275
smiles: CCOc1cc(C=O)ccc1OC1OC(CO)C(O)C(O)C1O
inchi:
InChI=1S/C15H20O8/c1-2-21-10-5-8(6-16)3-4-9(10)22-15-14(20)13(19)12(18)11(7-17)23-15/h3-6,11-15,17-20H,2,7H2,1H3


name: Cpd-11536
cas: 1224-78-8
formula: C20H28
inchikey: FWNRILWHNGFAIN-OYUWDNMLSA-N
norman_susdat_id: NS00072607
pubchem_cid: 5287678
smiles: C=C/C(C)=C/C=C/C(C)=C/C=C1/C(C)=CCCC1(C)C
inchi:
InChI=1S/C20H28/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h7-8,10-14H,1,9,15H2,2-6H3/b11-8+,16-10+,17-13+,19-14-


name: 5alpha-Androstan-3beta-ol
cas: 1224-92-6
chemspiderid: 83841
dtxsid: DTXSID4036514
formula: C19H32O1
inchikey: DJTOLSNIKJIDFF-LOVVWNRFSA-N
norman_susdat_id: NS00023990
pubchem_cid: 92877
smiles: C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]1CC2
inchi:
InChI=1S/C19H32O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h13-17,20H,3-12H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1


cas: 122402-79-3
dtxsid: DTXSID60882728
norman_susdat_id: NS00110974
name:
Poly(oxy-1,2-ethanediyl), .alpha.-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)-.omega.-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)oxy]


name: Brilacidin
cas: 1224095-98-0
dtxsid: DTXSID90153594
formula: C40H50F6N14O6
inchikey: QPDYBCZNGUJZDK-DNQXCXABSA-N
norman_susdat_id: NS00073465
pubchem_cid: 25023695
inchi:
InChI=1S/C40H50F6N14O6/c41-39(42,43)21-13-25(57-31(61)5-1-3-9-53-37(47)48)33(65-23-7-11-51-18-23)27(15-21)59-35(63)29-17-30(56-20-55-29)36(64)60-28-16-22(40(44,45)46)14-26(34(28)66-24-8-12-52-19-24)58-32(62)6-2-4-10-54-38(49)50/h13-17,20,23-24,51-52H,1-12,18-19H2,(H,57,61)(H,58,62)(H,59,63)(H,60,64)(H4,47,48,53)(H4,49,50,54)/t23-,24-/m1/s1

smiles:
N=C(N)NCCCCC(=O)Nc1cc(C(F)(F)F)cc(NC(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCNC(=N)N)c3O[C@@H]3CCNC3)ncn2)c1O[C@@H]1CCNC1


cas: 1224429-82-6
dtxsid: DTXSID60108596
norman_susdat_id: NS00110857
name:
Phosphoric acid, mixed esters with polyethylene glycol and 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-octanol, ammonium salts


name: (S)-AL 8810
cas: 1224444-55-6
chemspiderid: 29341987
formula: C24H31F1O4
inchikey: WTYSXBKKVNOOIX-KSKLXAOMSA-N
norman_susdat_id: NS00017060
pubchem_cid: 12073628
smiles: C1C(C(C(C1F)C=CC(C2CC3=CC=CC=C3C2)O)CC=CCCCC(=O)O)O
inchi:
InChI=1S/C24H31FO4/c25-21-15-23(27)20(9-3-1-2-4-10-24(28)29)19(21)11-12-22(26)18-13-16-7-5-6-8-17(16)14-18/h1,3,5-8,11-12,18-23,26-27H,2,4,9-10,13-15H2,(H,28,29)/b3-1-,12-11+/t19-,20-,21+,22-,23+/m1/s1


name: Chlorfenapyr
cas: 122453-73-0
chebiid: CHEBI:39347
chemspiderid: 82875
dtxsid: DTXSID9032533
formula: C15H11Br1Cl1F3N2O1
inchikey: CWFOCCVIPCEQCK-UHFFFAOYSA-N
norman_susdat_id: NS00008155
pubchem_cid: 91778
smiles: CCOCn1c(c(C#N)c(Br)c1C(F)(F)F)-c1ccc(Cl)cc1
inchi:
InChI=1S/C15H11BrClF3N2O/c1-2-23-8-22-13(9-3-5-10(17)6-4-9)11(7-21)12(16)14(22)15(18,19)20/h3-6H,2,8H2,1H3


name: 1,1'-Spirobi[1H-indene]-5,5',6,6'-tetrol, 2,2',3,3'-tetrahydro-3,3,3',3'-tetramethyl-
cas: 122465-36-5
chemspiderid: 59549
dtxsid: DTXSID5058806
formula: C21H24O4
inchikey: POFMQEVZKZVAPQ-UHFFFAOYSA-N
norman_susdat_id: NS00009600
pubchem_cid: 66162
smiles: CC1(C)CC2(CC(C)(C)c3cc(O)c(O)cc23)c2cc(O)c(O)cc12
inchi:
InChI=1S/C21H24O4/c1-19(2)9-21(13-7-17(24)15(22)5-11(13)19)10-20(3,4)12-6-16(23)18(25)8-14(12)21/h5-8,22-25H,9-10H2,1-4H3


name: Ink 128
cas: 1224844-38-5
chebiid: CHEBI:91450
formula: C15H15N7O
inchikey: GYLDXIAOMVERTK-UHFFFAOYSA-N
norman_susdat_id: NS00072976
pubchem_cid: 45375953
smiles: CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21
inchi:
InChI=1S/C15H15N7O/c1-7(2)22-14-11(13(16)18-6-19-14)12(21-22)8-3-4-10-9(5-8)20-15(17)23-10/h3-7H,1-2H3,(H2,17,20)(H2,16,18,19)


cas: 1224952-82-2
dtxsid: DTXSID90882998
norman_susdat_id: NS00112034
name:
1-Octanol, 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-, reaction products with phosphorus oxide (P2O5), potassium salts


name: (R*,S*)-2,3-diphenylsuccinic acid
cas: 1225-13-4
formula: C16H14O4
inchikey: PVXCQHHWNDJIJP-UHFFFAOYSA-N
norman_susdat_id: NS00044147
pubchem_cid: 96468
smiles: O=C(O)C(C=1C=CC=CC1)C(C(=O)O)C=2C=CC=CC2
inchi:
InChI=1/C16H14O4/c17-15(18)13(11-7-3-1-4-8-11)14(16(19)20)12-9-5-2-6-10-12/h1-10,13-14H,(H,17,18)(H,19,20)


name: Sodium 3-(acetylamino)-2,4,6-triiodo-5-[(methylamino)carbonyl]benzoate
cas: 1225-20-3
formula: C11H9I3N2O4.Na
inchikey: WCIMWHNSWLLELS-UHFFFAOYSA-M
norman_susdat_id: NS00080815
smiles: [Na+].CNC(=O)c1c(I)c(NC(=O)C)c(I)c(C(=O)[O-])c1I
inchi:
InChI=1/C11H9I3N2O4.Na/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20;/h1-2H3,(H,15,18)(H,16,17)(H,19,20);/q;+1/p-1


name: Protriptyline hydrochloride
cas: 1225-55-4
chebiid: CHEBI:8598
formula: C19H21N.ClH
inchikey: OGQDIIKRQRZXJH-UHFFFAOYSA-N
norman_susdat_id: NS00080816
smiles: Cl.CNCCCC1c2ccccc2C=Cc3ccccc13
inchi:
InChI=1/C19H21N.ClH/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19;/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3;1H


name: 1-Propanamine, 3-dibenz[b,e]oxepin-11(6H)-ylidene-N-methyl-
cas: 1225-56-5
chebiid: CHEBI:142339
chemspiderid: 4510230
dtxsid: DTXSID9075406
formula: C18H19N1O1
inchikey: HVKCEFHNSNZIHO-YBEGLDIGSA-N
norman_susdat_id: NS00009742
pubchem_cid: 5353833
smiles: CNCCC=C1c2ccccc2COc2ccccc12
inchi:
InChI=1S/C18H19NO/c1-19-12-6-10-16-15-8-3-2-7-14(15)13-20-18-11-5-4-9-17(16)18/h2-5,7-11,19H,6,12-13H2,1H3/b16-10-


name: Isothipendyl hydrochloride
cas: 1225-60-1
chebiid: CHEBI:31734
formula: C16H19N3S.ClH
inchikey: RQHCFTORMXCNGP-UHFFFAOYSA-N
norman_susdat_id: NS00080829
smiles: Cl.CC(CN1c2ccccc2Sc3cccnc13)N(C)C
inchi:
InChI=1/C16H19N3S.ClH/c1-12(18(2)3)11-19-13-7-4-5-8-14(13)20-15-9-6-10-17-16(15)19;/h4-10,12H,11H2,1-3H3;1H


name: Aluminium barium silicate(2:1:2)
cas: 12251-19-3
formula: Al.1/2Ba.H4O4Si
inchikey: KCQBPECEEUJMGJ-UHFFFAOYSA-N
norman_susdat_id: NS00085919
smiles: [AlH3].[AlH3].[Ba].[O-][Si](=O)[O-].[O-][Si](=O)[O-]
inchi:
InChI=1/2Al.Ba.2O3Si.6H/c;;;2*1-4(2)3;;;;;;/q2*+3;+2;2*-2;;;;;;/r2AlH3.Ba.2O3Si/c;;;2*1-4(2)3/h2*1H3;;;/q2*+3;+2;2*-2


name: Imazosulfuron
cas: 122548-33-8
chebiid: CHEBI:81751
chemspiderid: 83451
dtxsid: DTXSID2057946
formula: C14H13Cl1N6O5S1
inchikey: NAGRVUXEKKZNHT-UHFFFAOYSA-N
norman_susdat_id: NS00007342
pubchem_cid: 92433
smiles: COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(Cl)nc3ccccn23)n1
inchi:
InChI=1S/C14H13ClN6O5S/c1-25-9-7-10(26-2)18-13(17-9)19-14(22)20-27(23,24)12-11(15)16-8-5-3-4-6-21(8)12/h3-7H,1-2H3,(H2,17,18,19,20,22)


name: Rigosertib
cas: 1225497-78-8
chebiid: CHEBI:145417
dtxsid: DTXSID30207984
formula: C21H25NO8S
inchikey: OWBFCJROIKNMGD-BQYQJAHWSA-N
norman_susdat_id: NS00069630
pubchem_cid: 6918736
smiles: COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NCC(=O)O)c2)c(OC)c1
inchi:
InChI=1S/C21H25NO8S/c1-27-15-10-19(29-3)16(20(11-15)30-4)7-8-31(25,26)13-14-5-6-18(28-2)17(9-14)22-12-21(23)24/h5-11,22H,12-13H2,1-4H3,(H,23,24)/b8-7+


name: Tribarium diarsenide
cas: 12255-50-4
formula: As2Ba3
inchi: InChI=1/6As2H3.3Ba/c6*1-2;;;/h6*1H,2H2;;;/q6*-1;3*+2
inchikey: IFAQXEFUZNVUKS-UHFFFAOYSA-N
norman_susdat_id: NS00085159
smiles:
[Ba+2].[Ba+2].[Ba+2].[AsH]=[AsH2-].[AsH]=[AsH2-].[AsH]=[AsH2-].[AsH]=[AsH2-].[AsH]=[AsH2-].[AsH]=[AsH2-]


name: Tricalcium diarsenide
cas: 12255-53-7
formula: As2Ca3
inchi: InChI=1/6As2H3.3Ca/c6*1-2;;;/h6*1H,2H2;;;/q6*-1;3*+2
inchikey: KPPQZZQBSBIOEC-UHFFFAOYSA-N
norman_susdat_id: NS00085196
smiles:
[Ca+2].[Ca+2].[Ca+2].[AsH]=[AsH2-].[AsH]=[AsH2-].[AsH]=[AsH2-].[AsH]=[AsH2-].[AsH]=[AsH2-].[AsH]=[AsH2-]


name: N-[(2-Bromo-5-hydroxy-4-methoxyphenyl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]formamide
cas: 122584-18-3
chemspiderid: 9058675
dtxsid: DTXSID40447031
formula: C17H18Br1N1O4
inchikey: WZPIJXQLACAELC-UHFFFAOYSA-N
norman_susdat_id: NS00009198
pubchem_cid: 10883406
smiles: COc1cc(Br)c(CN(CCc2ccc(O)cc2)C=O)cc1O
inchi:
InChI=1S/C17H18BrNO4/c1-23-17-9-15(18)13(8-16(17)22)10-19(11-20)7-6-12-2-4-14(21)5-3-12/h2-5,8-9,11,21-22H,6-7,10H2,1H3


name: Bis[2,2,6,6-tetramethyl-1-(octyloxy)piperidin-3-yl] decanedioate
cas: 122586-52-1
chemspiderid: 28679219
dtxsid: DTXSID90709151
formula: C44H84N2O6
inchikey: NLMFVJSIGDIJBB-UHFFFAOYSA-N
norman_susdat_id: NS00001998
pubchem_cid: 54117674
smiles: CCCCCCCCON1C(C)(C)CCC(OC(=O)CCCCCCCCC(=O)OC2CCC(C)(C)N(OCCCCCCCC)C2(C)C)C1(C)C
inchi:
InChI=1S/C44H84N2O6/c1-11-13-15-17-23-27-35-49-45-41(3,4)33-31-37(43(45,7)8)51-39(47)29-25-21-19-20-22-26-30-40(48)52-38-32-34-42(5,6)46(44(38,9)10)50-36-28-24-18-16-14-12-2/h37-38H,11-36H2,1-10H3


name: Sodium 4-[[diamino(naphthylazo)phenyl]azo]naphthalene-1-sulphonate
cas: 12262-06-5
formula: C26H20N6O3S
inchikey: KCGDILWATZSVOQ-UHFFFAOYSA-M
norman_susdat_id: NS00053107
pubchem_cid: NA
smiles: [Na+].O=S(=O)([O-])C1=CC=C(N=NC2=CC=C(N=NC3=CC=CC=4C=CC=CC34)C(N)=C2N)C=5C=CC=CC51
inchi:
InChI=1/C26H20N6O3S.Na/c27-25-22(31-29-20-11-5-7-16-6-1-2-8-17(16)20)12-13-23(26(25)28)32-30-21-14-15-24(36(33,34)35)19-10-4-3-9-18(19)21;/h1-15H,27-28H2,(H,33,34,35);/q;+1/p-1


cas: 12262-18-9
chemspiderid: 141183
dtxsid: DTXSID80276488
formula: C33H38N3
inchikey: XPYRKKDYSGJSKK-FSTCSSKCSA-N
norman_susdat_id: NS00020961
pubchem_cid: NA
smiles: [Cl-].CN(C)c1ccc(cc1)C(=C1C=CC(=[N+](C)C)C=C1)c1ccc(NC2CCCCC2)c2ccccc12
name:
n-[(1e)-4-{bis[4-(dimethylamino)phenyl]methylidene}naphthalen-1(4h)-ylidene]cyclohexanaminium chloride

inchi:
InChI=1S/C33H37N3/c1-35(2)27-18-14-24(15-19-27)33(25-16-20-28(21-17-25)36(3)4)31-22-23-32(30-13-9-8-12-29(30)31)34-26-10-6-5-7-11-26/h8-9,12-23,26H,5-7,10-11H2,1-4H3/p+1


name: Methoxatin
cas: 122628-50-6
chebiid: CHEBI:18315
dtxsid: DTXSID3041162
formula: C14H6N2O8
inchikey: MMXZSJMASHPLLR-UHFFFAOYSA-N
norman_susdat_id: NS00068569
pubchem_cid: 1024
smiles: O=C(O)c1cc(C(=O)O)c2c(n1)C(=O)C(=O)c1cc(C(=O)O)[nH]c1-2
inchi:
InChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)


cas: 122630-55-1
chemspiderid: 23349400
dtxsid: DTXSID9073092
formula: C22H20Br1N5O5
inchikey: VHVCLLGXFQGZJR-UHFFFAOYSA-N
norman_susdat_id: NS00023993
pubchem_cid: NA
smiles: COC(=O)CCN(CCC(=O)OC)C1=CC(O)=C(C=C1)N=NC1=C(C=C(Br)C=C1C#N)C#N
name:
.beta.-Alanine, N-[4-[(4-bromo-2,6-dicyanophenyl)azo]-3-hydroxyphenyl]-N-(3-methoxy-3-oxopropyl)-, methyl ester

inchi:
InChI=1S/C22H20BrN5O5/c1-32-20(30)5-7-28(8-6-21(31)33-2)17-3-4-18(19(29)11-17)26-27-22-14(12-24)9-16(23)10-15(22)13-25/h3-4,9-11,29H,5-8H2,1-2H3/b27-26+


name: Calcium dihydrogen ethylenediaminetetraacetate
cas: 12264-18-5
formula: C10H12CaN2O8.2H
inchikey: NVTRPRFAWJGJAJ-UHFFFAOYSA-J
norman_susdat_id: NS00085485
smiles: [Ca+2].[O-]C(=O)CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]
inchi:
InChI=1/C10H16N2O8.Ca/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);/q;+2/p-4


name: Omarigliptin
cas: 1226781-44-7
chebiid: CHEBI:134735
dtxsid: DTXSID70153678
formula: C17H20F2N4O3S
inchikey: MKMPWKUAHLTIBJ-ISTRZQFTSA-N
norman_susdat_id: NS00073001
pubchem_cid: 46209133
smiles: CS(=O)(=O)n1cc2c(n1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
inchi:
InChI=1S/C17H20F2N4O3S/c1-27(24,25)23-7-10-6-22(8-16(10)21-23)12-5-15(20)17(26-9-12)13-4-11(18)2-3-14(13)19/h2-4,7,12,15,17H,5-6,8-9,20H2,1H3/t12-,15+,17-/m1/s1


name: Lead hydroxide nitrate
cas: 12268-84-7
formula: HNO4Pb
inchikey: UITIGCZPKSMPAB-UHFFFAOYSA-M
norman_susdat_id: NS00085486
smiles: [Pb+2].[OH-].[O-][N+]([O-])=O
inchi:
InChI=1/NO3.H2O.Pb.2H/c2-1(3)4;;;;/h;1H2;;;/q-1;;+4;;/p-1/rNO3.H2O.H2Pb/c2-1(3)4;;/h;2*1H2/q-1;;+4/p-1


name: Sodium 1-amino-4-[(4-butylphenyl)amino]-9,10-dihydro-9,10-dioxoanthracene-2-sulphonate
cas: 12269-82-8
formula: C24H22N2O5S.Na
inchikey: QUBWRMVVDDDDBG-UHFFFAOYSA-M
norman_susdat_id: NS00086299
smiles: [Na+].CCCCc1ccc(Nc2cc(c(N)c3C(=O)c4ccccc4C(=O)c23)S(=O)(=O)[O-])cc1
inchi:
InChI=1/C24H22N2O5S.Na/c1-2-3-6-14-9-11-15(12-10-14)26-18-13-19(32(29,30)31)22(25)21-20(18)23(27)16-7-4-5-8-17(16)24(21)28;/h4-5,7-13,26H,2-3,6,25H2,1H3,(H,29,30,31);/q;+1/p-1


name: a-phenyl-a-2-thienylmorpholinepropan-1-ol
cas: 1227-99-2
dtxsid: DTXSID20924239
formula: C17H21NO2S
inchikey: KSDLQUXUZHPAGK-UHFFFAOYSA-N
norman_susdat_id: NS00044902
pubchem_cid: 102581
smiles: OCCC(C=1SC=CC1)(C=2C=CC=CC2)N3CCOCC3
inchi:
InChI=1/C17H21NO2S/c19-11-8-17(16-7-4-14-21-16,15-5-2-1-3-6-15)18-9-12-20-13-10-18/h1-7,14,19H,8-13H2


name: C.I. Acid Red 337
cas: 12270-02-9
chemspiderid: 4588610
formula: C17H12F3N3O4S1
inchikey: GVCNKWIFAPJNDM-UHFFFAOYSA-M
norman_susdat_id: NS00020962
pubchem_cid: 23668542
smiles: [Na+].Nc1ccc2cc(cc(O)c2c1N=Nc1c(cccc1)C(F)(F)F)S(=O)(=O)O
inchi:
InChI=1S/C17H12F3N3O4S/c18-17(19,20)11-3-1-2-4-13(11)22-23-16-12(21)6-5-9-7-10(28(25,26)27)8-14(24)15(9)16/h1-8,24H,21H2,(H,25,26,27)/b23-22+


name: BASIC BLUE 41
cas: 12270-13-2
chemspiderid: 74892
formula: C19H23N4O2S1
inchikey: ZZJJYUNNNYLVAR-UHFFFAOYSA-N
norman_susdat_id: NS00013377
pubchem_cid: 83009
smiles: CCN(CCO)c1ccc(cc1)N=Nc2sc3cc(OC)ccc3[n+]2C.CO[S]([O-])(=O)=O
inchi:
InChI=1S/C19H23N4O2S.CH4O4S/c1-4-23(11-12-24)15-7-5-14(6-8-15)20-21-19-22(2)17-10-9-16(25-3)13-18(17)26-19;1-5-6(2,3)4/h5-10,13,24H,4,11-12H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1


name: C.I. Disperse orange 61
cas: 12270-45-0
chemspiderid: 97734
formula: C17H15Br2N5O2
inchikey: MWMJPPMTXZJLIK-QURGRASLSA-N
norman_susdat_id: NS00020963
pubchem_cid: NA
smiles: CCN(CCC#N)c1ccc(cc1)/N=N/c2c(cc(cc2Br)[N+](=O)[O-])Br
inchi:
InChI=1S/C17H15Br2N5O2/c1-2-23(9-3-8-20)13-6-4-12(5-7-13)21-22-17-15(18)10-14(24(25)26)11-16(17)19/h4-7,10-11H,2-3,9H2,1H3/b22-21+


name: C.I. Reactive orange 35
cas: 12270-76-7
chemspiderid: 150718
formula: C27H22Cl1N9O9S3
inchikey: QODWDUXKFKJVCQ-DKZBWMTHSA-K
norman_susdat_id: NS00020964
pubchem_cid: NA
inchi:
InChI=1S/C27H22ClN9O9S3/c1-13-11-20(36-37-21-12-15(47(38,39)40)6-9-22(21)48(41,42)43)14(2)10-19(13)35-34-17-7-8-18(30-27-32-25(28)31-26(29)33-27)24-16(17)4-3-5-23(24)49(44,45)46/h3-12H,1-2H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H3,29,30,31,32,33)/b35-34+,37-36?

smiles:
[Na+].[Na+].[Na+].Cc1cc(N=Nc2c(ccc(c2)S(=O)(=O)O)S(=O)(=O)O)c(C)cc1N=Nc1ccc(Nc2nc(Cl)nc(N)n2)c2c(cccc12)S(=O)(=O)O


name: 1-[2-(difluoromethyl)pyridin-4-yl]-4-fluoro-1-[3-(pyrimidin-5-yl)phenyl]-1h-isoindol-3-amine
cas: 1227163-84-9
formula: C24H16F3N5
inchikey: MRXBCEQZNKUUIP-DEOSSOPVSA-N
norman_susdat_id: NS00072906
pubchem_cid: 46202416
smiles: NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21
inchi:
InChI=1S/C24H16F3N5/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15/h1-13,22H,(H2,28,32)/t24-/m0/s1


name: Acetonyltriphenylphosphonium bromide
cas: 2236-01-03
dtxsid: DTXSID50945013
formula: C21H20BrOP
inchikey: KZBWHCFTAAHIJJ-UHFFFAOYSA-M
norman_susdat_id: NS00082879
pubchem_cid: 638158
smiles: [Br-].CC(=O)C[P+](c1ccccc1)(c2ccccc2)c3ccccc3
inchi:
InChI=1/C21H20OP.BrH/c1-18(22)17-23(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21;/h2-16H,17H2,1H3;1H/q+1;/p-1


name: 3-[(2,3-Dihydroxypropyl)carbamoyl]-5-nitrobenzoic acid
cas: 122731-58-2
chemspiderid: 23349404
dtxsid: DTXSID80573989
formula: C11H12N2O7
inchikey: RSVSHBISQDLBEZ-UHFFFAOYSA-N
norman_susdat_id: NS00004302
pubchem_cid: 15550102
smiles: OCC(O)CNC(=O)c1cc(cc(c1)[N+]([O-])=O)C(O)=O
inchi:
InChI=1S/C11H12N2O7/c14-5-9(15)4-12-10(16)6-1-7(11(17)18)3-8(2-6)13(19)20/h1-3,9,14-15H,4-5H2,(H,12,16)(H,17,18)


name: AGN-PC-00FRCT
cas: 122731-59-3
chemspiderid: 9942431
dtxsid: DTXSID40472000
formula: C15H15I3N2O7
inchikey: ZNLVMZLCIIIYPV-UHFFFAOYSA-N
norman_susdat_id: NS00005732
pubchem_cid: 11767746
smiles: CC(=O)OCC(CNC(=O)c1c(I)c(N)c(I)c(C(O)=O)c1I)OC(C)=O
inchi:
InChI=1S/C15H15I3N2O7/c1-5(21)26-4-7(27-6(2)22)3-20-14(23)8-10(16)9(15(24)25)12(18)13(19)11(8)17/h7H,3-4,19H2,1-2H3,(H,20,23)(H,24,25)


name: Alphanaphthylalanine
cas: 122745-09-9
dtxsid: DTXSID20874407
formula: C13H13NO2
inchikey: OFYAYGJCPXRNBL-LBPRGKRZSA-N
norman_susdat_id: NS00068273
pubchem_cid: 2724883
smiles: N[C@@H](Cc1cccc2ccccc12)C(=O)O
inchi:
InChI=1S/C13H13NO2/c14-12(13(15)16)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8,14H2,(H,15,16)/t12-/m0/s1


name: 2-(4-Chloro-2,5-dimethoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethan-1-amine
cas: 1227608-02-7
chemspiderid: 24583389
dtxsid: DTXSID10676790
formula: C18H22Cl1N1O3
inchikey: FJFPOGCVVLUYAQ-UHFFFAOYSA-N
norman_susdat_id: NS00017233
pubchem_cid: 46856354
smiles: COC1=CC=CC=C1CNCCC2=CC(=C(C=C2OC)Cl)OC
inchi:
InChI=1S/C18H22ClNO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3


name: 3-(2-hydroxycyclohexyl)-6-[(6-methylpyridin-3-yl)methyl]-3h,4h-benzo[h]quinazolin-4-one
cas: 1227923-29-6
formula: C25H25N3O2
inchikey: JUVQLZBJFOGEEO-GOTSBHOMSA-N
norman_susdat_id: NS00073100
pubchem_cid: 46207733
smiles: Cc1ccc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c3ccccc23)cn1
inchi:
InChI=1S/C25H25N3O2/c1-16-10-11-17(14-26-16)12-18-13-21-24(20-7-3-2-6-19(18)20)27-15-28(25(21)30)22-8-4-5-9-23(22)29/h2-3,6-7,10-11,13-15,22-23,29H,4-5,8-9,12H2,1H3/t22-,23-/m0/s1


name: Ilorasertib
cas: 1227939-82-3
dtxsid: DTXSID10153718
formula: C25H21FN6O2S
inchikey: WPHKIQPVPYJNAX-UHFFFAOYSA-N
norman_susdat_id: NS00072863
pubchem_cid: 46207586
smiles: Nc1ncc(-c2cnn(CCO)c2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
inchi:
InChI=1S/C25H21FN6O2S/c26-17-2-1-3-19(10-17)31-25(34)30-18-6-4-15(5-7-18)21-14-35-23-20(12-28-24(27)22(21)23)16-11-29-32(13-16)8-9-33/h1-7,10-14,33H,8-9H2,(H2,27,28)(H2,30,31,34)


name: Gadodiamide hydrate
cas: 122795-43-1
chebiid: CHEBI:31642
dtxsid: DTXSID9048647
formula: C16H28GdN5O9
inchikey: XPCLDSMKWNNKOM-UHFFFAOYSA-K
norman_susdat_id: NS00076465
smiles: O.[Gd+3].CNC(=O)CN(CCN(CCN(CC([O-])=O)CC(=O)NC)CC([O-])=O)CC([O-])=O
inchi:
InChI=1S/C16H29N5O8.Gd.H2O/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2;;/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29);;1H2/q;+3;/p-3


name: 17-Epiestriol
cas: 1228-72-4
chebiid: CHEBI:42156
dtxsid: DTXSID00858947
formula: C18H24O3
inchikey: PROQIPRRNZUXQM-PNVOZDDCSA-N
norman_susdat_id: NS00069550
pubchem_cid: 256737
smiles: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@H]2O
inchi:
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17-,18+/m1/s1


cas: 1228013-15-7
formula: C16H16N8O
inchikey: GMYLVKUGJMYTFB-UHFFFAOYSA-N
norman_susdat_id: NS00073352
pubchem_cid: 58298318
smiles: CCN1C(=O)CNc2ncc(-c3ccc(-c4nnc[nH]4)nc3C)nc21
name:
1-ethyl-7-[2-methyl-6-(4h-1,2,4-triazol-3-yl)pyridin-3-yl]-1h,2h,3h,4h-[1,4]diazino[2,3-b]pyrazin-2-one

inchi:
InChI=1S/C16H16N8O/c1-3-24-13(25)7-18-15-16(24)22-12(6-17-15)10-4-5-11(21-9(10)2)14-19-8-20-23-14/h4-6,8H,3,7H2,1-2H3,(H,17,18)(H,19,20,23)


name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14-Nonacosafluorotriacontane
cas: 1228093-93-3
dtxsid: DTXSID90895482
formula: C30H33F29
inchikey: RMPCIELYPPBFNC-UHFFFAOYSA-N
norman_susdat_id: NS00112093
inchi:
InChI=1S/C30H33F29/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(31,32)18(33,34)19(35,36)20(37,38)21(39,40)22(41,42)23(43,44)24(45,46)25(47,48)26(49,50)27(51,52)28(53,54)29(55,56)30(57,58)59/h2-16H2,1H3

smiles:
CCCCCCCCCCCCCCCCC(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)C(F)(F)C(F)(F)F


name: 4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononyl 2-methylprop-2-enoate
cas: 1228350-17-1
dtxsid: DTXSID90895740
formula: C13H11F13O2
inchikey: AIIUJTLQIOPZBE-UHFFFAOYSA-N
norman_susdat_id: NS00112119
smiles: CC(=C)C(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C13H11F13O2/c1-6(2)7(27)28-5-3-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h1,3-5H2,2H3


name: Sulfentrazone
cas: 122836-35-5
chebiid: CHEBI:9339
chemspiderid: 77887
dtxsid: DTXSID6032645
formula: C11H10Cl2F2N4O3S1
inchikey: OORLZFUTLGXMEF-UHFFFAOYSA-N
norman_susdat_id: NS00000574
pubchem_cid: 86369
smiles: O=S(=O)(Nc2c(Cl)cc(Cl)c(N1/N=C(N(C1=O)C(F)F)C)c2)C
inchi:
InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3


name: Cefoselis
cas: 122841-10-5
chemspiderid: 16736411
dtxsid: DTXSID3048285
formula: C19H23N8O6S2
inchikey: BHXLLRXDAYEMPP-SBGRAJFYSA-N
norman_susdat_id: NS00011583
pubchem_cid: 5748845
smiles: CO/N=C(/c1csc(n1)N)C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[n+]4ccc(n4CCO)N)C(=O)[O-]
inchi:
InChI=1S/C19H22N8O6S2/c1-33-24-12(10-8-35-19(21)22-10)15(29)23-13-16(30)27-14(18(31)32)9(7-34-17(13)27)6-25-3-2-11(20)26(25)4-5-28/h2-3,8,13,17,20,28H,4-7H2,1H3,(H4,21,22,23,29,31,32)/b24-12-/t13-,17-/m1/s1


name: Alosetron
cas: 122852-42-0
chebiid: CHEBI:253342
dtxsid: DTXSID6044278
formula: C17H18N4O
inchikey: JSWZEAMFRNKZNL-UHFFFAOYSA-N
norman_susdat_id: NS00070901
pubchem_cid: 2099
smiles: Cc1nc[nH]c1CN1CCc2c(c3ccccc3n2C)C1=O
inchi:
InChI=1S/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19)


name: GS-9620
cas: 1228585-88-3
dtxsid: DTXSID40153741
formula: C22H30N6O2
inchikey: VFOKSTCIRGDTBR-UHFFFAOYSA-N
norman_susdat_id: NS00073077
pubchem_cid: 46241268
smiles: CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2
inchi:
InChI=1S/C22H30N6O2/c1-2-3-11-30-22-25-20(23)19-21(26-22)28(15-18(29)24-19)14-17-8-6-7-16(12-17)13-27-9-4-5-10-27/h6-8,12H,2-5,9-11,13-15H2,1H3,(H,24,29)(H2,23,25,26)


name: calcium bis[3-nitro-4-[[2-oxo-1-[(phenylamino)carbonyl]propyl]azo]benzenesulphonate]
cas: 12286-65-6
inchikey: VWDVUHHOWAILLC-UHFFFAOYSA-L
norman_susdat_id: NS00078100
smiles:
[Ca+2].CC(=O)C(N=Nc1ccc(cc1[N+]([O-])=O)S([O-])(=O)=O)C(=O)Nc1ccccc1.CC(=O)C(N=Nc1ccc(cc1[N+]([O-])=O)S([O-])(=O)=O)C(=O)Nc1ccccc1


cas: 12286-66-7
chemspiderid: 74894
dtxsid: DTXSID3065299
formula: C17H16N4O7S1
inchikey: XLTOGBLPHZIBGF-CZIZESTLSA-N
norman_susdat_id: NS00001065
pubchem_cid: NA
smiles: Cc1ccccc1NC(=O)CC(=O)CN=Nc1ccc(cc1[N+]([O-])=O)S(O)(=O)=O
name:
Benzenesulfonic acid, 4-[[1-[[(2-methylphenyl)amino]carbonyl]-2-oxopropyl]azo]-3-nitro-, calcium salt (2:1)

inchi:
InChI=1S/C17H16N4O7S/c1-11-4-2-3-5-14(11)19-17(23)8-12(22)10-18-20-15-7-6-13(29(26,27)28)9-16(15)21(24)25/h2-7,9H,8,10H2,1H3,(H,19,23)(H,26,27,28)/b20-18+


name: N-(4-Fluorophenyl)-1-(2-phenylethyl)piperidin-4-amine
cas: 122861-41-0
chemspiderid: 10551386
dtxsid: DTXSID10618291
formula: C19H23F1N2
inchikey: WWDHLOLWLHHFBH-UHFFFAOYSA-N
norman_susdat_id: NS00015399
pubchem_cid: 21812144
smiles: C1CN(CCC1NC2=CC=C(C=C2)F)CCC3=CC=CC=C3
inchi:
InChI=1S/C19H23FN2/c20-17-6-8-18(9-7-17)21-19-11-14-22(15-12-19)13-10-16-4-2-1-3-5-16/h1-9,19,21H,10-15H2


name: Nalmefene hydrochloride dihydrate
cas: 1228646-70-5
chemspiderid: 32697700
dtxsid: DTXSID50153757
formula: C21H25N1O3
inchikey: XOBQQQVDLSMXCE-JVRGSUDVSA-N
norman_susdat_id: NS00024002
pubchem_cid: 46209574
smiles: O.O.Cl.OC1=C2O[C@H]3C(=C)CC[C@@]4(O)[C@H]5CC(C=C1)=C2[C@@]34CCN5CC1CC1
inchi:
InChI=1S/C21H25NO3/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23-24H,1-3,6-11H2/t16-,19+,20+,21+/m0/s1


cas: 1228693-32-0
dtxsid: DTXSID50895529
formula: C11H9ClF17NO
inchikey: PVAITOYPILTULJ-UHFFFAOYSA-N
norman_susdat_id: NS00110720
smiles: Cl.NOCCCC(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:
O-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecyl)hydroxylamine--hydrogen chloride (1/1)

inchi:
InChI=1S/C11H8F17NO.ClH/c12-4(13,2-1-3-30-29)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28;/h1-3,29H2;1H


cas: 1228780-71-9
chemspiderid: 37997962
formula: C24H35Cl1N2O2
inchikey: ZGQXNVGCEUEJOC-UHFFFAOYSA-N
norman_susdat_id: NS00007035
pubchem_cid: 66713018
smiles: CC(C)(C)OC(=O)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1
name:
tert-butyl 4-((4'-chloro-5,5-dimethyl-3,4,5,6-tetrahydro-[1,1'-biphenyl]-2-yl)methyl)piperazine-1-carboxylate

inchi:
InChI=1S/C24H35ClN2O2/c1-23(2,3)29-22(28)27-14-12-26(13-15-27)17-19-10-11-24(4,5)16-21(19)18-6-8-20(25)9-7-18/h6-9H,10-17H2,1-5H3


name: N,N'-[Methylenedi(4,1-phenylene)]bis(N'-octylurea)
cas: 122886-55-9
chemspiderid: 23349405
dtxsid: DTXSID20558679
formula: C31H48N4O2
inchikey: CWSYHECTOJPFDT-UHFFFAOYSA-N
norman_susdat_id: NS00008813
pubchem_cid: 14299396
smiles: CCCCCCCCNC(=O)Nc1ccc(Cc2ccc(NC(=O)NCCCCCCCC)cc2)cc1
inchi:
InChI=1S/C31H48N4O2/c1-3-5-7-9-11-13-23-32-30(36)34-28-19-15-26(16-20-28)25-27-17-21-29(22-18-27)35-31(37)33-24-14-12-10-8-6-4-2/h15-22H,3-14,23-25H2,1-2H3,(H2,32,34,36)(H2,33,35,37)


name: Itopride
cas: 122898-67-3
chebiid: CHEBI:94809
chemspiderid: 3660
dtxsid: DTXSID7048320
formula: C20H26N2O4
inchikey: QQQIECGTIMUVDS-UHFFFAOYSA-N
norman_susdat_id: NS00017269
pubchem_cid: 3792
smiles: CN(C)CCOC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C=C2)OC)OC
inchi:
InChI=1S/C20H26N2O4/c1-22(2)11-12-26-17-8-5-15(6-9-17)14-21-20(23)16-7-10-18(24-3)19(13-16)25-4/h5-10,13H,11-12,14H2,1-4H3,(H,21,23)


name: Etiocholanedione
cas: 1229-12-5
chebiid: CHEBI:16985
dtxsid: DTXSID10153778
formula: C19H28O2
inchikey: RAJWOBJTTGJROA-QJISAEMRSA-N
norman_susdat_id: NS00069782
pubchem_cid: 440114
smiles: C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CCC2=O
inchi:
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14+,15+,16+,18+,19+/m1/s1


name: Doxepin hydrochloride
cas: 1229-29-4
chebiid: CHEBI:4711
dtxsid: DTXSID8045145
formula: C19H22ClNO
inchikey: MHNSPTUQQIYJOT-SJDTYFKWSA-N
norman_susdat_id: NS00076431
smiles: Cl.CN(C)CCC=C1/C2=C(COC3=C1C=CC=C3)C=CC=C2
inchi:
InChI=1S/C19H21NO.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H/b17-11+;


name: Methdilazine hydrochloride
cas: 1229-35-2
chebiid: CHEBI:140855
formula: C18H20N2S.ClH
inchikey: IEISBKIVLDXSMZ-UHFFFAOYSA-N
norman_susdat_id: NS00081198
smiles: Cl.CN1CCC(CN2c3ccccc3Sc4ccccc24)C1
inchi:
InChI=1/C18H20N2S.ClH/c1-19-11-10-14(12-19)13-20-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)20;/h2-9,14H,10-13H2,1H3;1H


name: 6-(1h-indazol-6-yl)-n-[4-(morpholin-4-yl)phenyl]imidazo[1,2-a]pyrazin-8-amine
cas: 1229208-44-9
formula: C23H21N7O
inchikey: XSMSNFMDVXXHGJ-UHFFFAOYSA-N
norman_susdat_id: NS00073149
pubchem_cid: 59473233
smiles: c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1
inchi:
InChI=1S/C23H21N7O/c1-2-17-14-25-28-20(17)13-16(1)21-15-30-8-7-24-23(30)22(27-21)26-18-3-5-19(6-4-18)29-9-11-31-12-10-29/h1-8,13-15H,9-12H2,(H,25,28)(H,26,27)


name: Gandotinib
cas: 1229236-86-5
dtxsid: DTXSID20153789
formula: C23H25ClFN7O
inchikey: SQSZANZGUXWJEA-UHFFFAOYSA-N
norman_susdat_id: NS00072913
pubchem_cid: 46213929
smiles: Cc1cc(Nc2cc(CN3CCOCC3)c3nc(C)c(Cc4ccc(Cl)cc4F)n3n2)[nH]n1
inchi:
InChI=1S/C23H25ClFN7O/c1-14-9-21(29-28-14)27-22-11-17(13-31-5-7-33-8-6-31)23-26-15(2)20(32(23)30-22)10-16-3-4-18(24)12-19(16)25/h3-4,9,11-12H,5-8,10,13H2,1-2H3,(H2,27,28,29,30)


name: Rimsulfuron
cas: 122931-48-0
chebiid: CHEBI:8866
chemspiderid: 82876
dtxsid: DTXSID1032642
formula: C14H17N5O7S2
inchikey: MEFOUWRMVYJCQC-UHFFFAOYSA-N
norman_susdat_id: NS00003980
pubchem_cid: 91779
smiles: CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
eea_notation: CAS_122931-48-0
inchi:
InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20)


cas: 1229457-94-6
chemspiderid: 26498960
formula: C8H12I1N3
inchi: InChI=1S/C8H12IN3/c9-7-5-11-12(6-7)8-1-3-10-4-2-8/h5-6,8,10H,1-4H2
inchikey: GYYVRUODGBPRHC-UHFFFAOYSA-N
norman_susdat_id: NS00009080
pubchem_cid: 53256681
smiles: Ic1cnn(c1)C1CCNCC1
name:
4-(4-Iodo-1H-pyrazol-1-yl)piperidine, 4-(4-Iod-1H-pyrazol-1-yl)-piperidine, 4-(4-iodo-1H-pyrazol-1-yl)piperidine


name: Galloylpaeoniflorin
cas: 122965-41-7
chemspiderid: 46882879
formula: C30H32O15
inchikey: KLFIUQCKSSAFFU-ANNBSXMPSA-N
norman_susdat_id: NS00093953
pubchem_cid: 24667536
smiles:
C[C@]12C[C@@]3([C@H]4C[C@@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)O


cas: 1229705-06-9
formula: C31H29Cl2F2N3O4
inchikey: TVTXCJFHQKSQQM-LJQIRTBHSA-N
norman_susdat_id: NS00073126
pubchem_cid: 53358942
smiles: COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
name:
4-[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-amido]-3-methoxybenzoic acid

inchi:
InChI=1S/C31H29Cl2F2N3O4/c1-30(2,3)14-24-31(15-36,19-10-9-17(32)13-21(19)34)25(18-6-5-7-20(33)26(18)35)27(38-24)28(39)37-22-11-8-16(29(40)41)12-23(22)42-4/h5-13,24-25,27,38H,14H2,1-4H3,(H,37,39)(H,40,41)/t24-,25-,27+,31-/m0/s1


name: Perfluoro(pentadecaoxypropylene)oxyethylene
cas: 122998-72-5
dtxsid: DTXSID20153820
formula: C47HF95O15
inchikey: RIRVFUKJSNBDFN-UHFFFAOYSA-N
norman_susdat_id: NS00109490
inchi:
InChI=1S/C47HF95O15/c48-1(49,2(50,51)4(54,55)6(58,59)8(62,63)10(66,67)12(70,71)14(74,75)16(78,79)18(82,83)20(86,87)22(90,91)24(94,95)26(98,99)28(102,103)30(106,107)32(110,111)34(114,115)36(118,119)38(122,123)40(126,127)42(130,131)44(134,135)46(138,139)140)3(52,53)5(56,57)7(60,61)9(64,65)11(68,69)13(72,73)15(76,77)17(80,81)19(84,85)21(88,89)23(92,93)25(96,97)27(100,101)29(104,105)31(108,109)33(112,113)35(116,117)37(120,121)39(124,125)41(128,129)43(132,133)45(136,137)47(141,142)144-146-148-150-152-154-156-157-155-153-151-149-147-145-143/h143H

smiles:
OOOOOOOOOOOOOOOC(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)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)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)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: 1-Phenyltridecane
cas: 123-02-4
chemspiderid: 28978
dtxsid: DTXSID7040784
formula: C19H32
inchikey: MCVUKOYZUCWLQQ-UHFFFAOYSA-N
norman_susdat_id: NS00020966
pubchem_cid: 31238
smiles: CCCCCCCCCCCCCc1ccccc1
inchi:
InChI=1S/C19H32/c1-2-3-4-5-6-7-8-9-10-11-13-16-19-17-14-12-15-18-19/h12,14-15,17-18H,2-11,13,16H2,1H3


name: Cetylpyridinium chloride
cas: 123-03-5
chebiid: CHEBI:32915
dtxsid: DTXSID6041761
formula: C21H38N.Cl
inchikey: YMKDRGPMQRFJGP-UHFFFAOYSA-M
norman_susdat_id: NS00093500
smiles: [Cl-].CCCCCCCCCCCCCCCC[n+]1ccccc1
inchi:
InChI=1/C21H38N.ClH/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;1H/q+1;/p-1


name: N,N'-Ethylenebis(12-hydroxyoctadecanamide)
cas: 123-26-2
chemspiderid: 55017
dtxsid: DTXSID6036205
formula: C38H76N2O4
inchikey: YLWQQYRYYZPZLJ-UHFFFAOYSA-N
norman_susdat_id: NS00006640
pubchem_cid: 61058
smiles: CCCCCCC(O)CCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCC(O)CCCCCC
inchi:
InChI=1S/C38H76N2O4/c1-3-5-7-21-27-35(41)29-23-17-13-9-11-15-19-25-31-37(43)39-33-34-40-38(44)32-26-20-16-12-10-14-18-24-30-36(42)28-22-8-6-4-2/h35-36,41-42H,3-34H2,1-2H3,(H,39,43)(H,40,44)


name: Propanoic acid, 3,3'-thiobis-, didodecyl ester
cas: 123-28-4
chebiid: CHEBI:165384
chemspiderid: 28990
dtxsid: DTXSID2026999
formula: C30H58O4S1
inchikey: GHKOFFNLGXMVNJ-UHFFFAOYSA-N
norman_susdat_id: NS00003639
pubchem_cid: 31250
smiles: CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC
inchi:
InChI=1S/C30H58O4S/c1-3-5-7-9-11-13-15-17-19-21-25-33-29(31)23-27-35-28-24-30(32)34-26-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3


name: D-Sphingosine
cas: 123-78-4
chebiid: CHEBI:16393
chemspiderid: 4444047
formula: C18H37N1O2
inchikey: WWUZIQQURGPMPG-KRWOKUGFSA-N
norman_susdat_id: NS00014837
pubchem_cid: 5280335
smiles: CCCCCCCCCCCCC/C=C/C(C(CO)N)O
inchi:
InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1


name: Dioctyl hexanedioate
cas: 123-79-5
chebiid: CHEBI:168986
chemspiderid: 29011
dtxsid: DTXSID2021606
formula: C22H42O4
inchikey: NEHDRDVHPTWWFG-UHFFFAOYSA-N
norman_susdat_id: NS00019406
pubchem_cid: 31271
smiles: CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC
inchi:
InChI=1S/C22H42O4/c1-3-5-7-9-11-15-19-25-21(23)17-13-14-18-22(24)26-20-16-12-10-8-6-4-2/h3-20H2,1-2H3


name: 2-methoxyethylmercury chloride
cas: 123-88-6
formula: C3H7ClHgO
inchikey: VJTAZCKMHINUKO-UHFFFAOYSA-M
norman_susdat_id: NS00079003
smiles: [Cl-].COCC[Hg+]
inchi:
InChI=1/C3H7O.ClH.Hg/c1-3-4-2;;/h1,3H2,2H3;1H;/q;;+1/p-1/rC3H7HgO.ClH/c1-5-3-2-4;/h2-3H2,1H3;1H/q+1;/p-1


name: Glycerides, C16 mono
cas: 123-94-4
chebiid: CHEBI:144339
chemspiderid: 96316
dtxsid: DTXSID20276028
formula: C20H40O4
inchikey: SVUQHVRAGMNPLW-UHFFFAOYSA-N
norman_susdat_id: NS00095783
pubchem_cid: 107036
smiles: CCCCCCCCCCCCCCCCC(=O)OCC(CO)O
inchi:
InChI=1S/C20H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-19(22)17-21/h19,21-22H,2-18H2,1H3


name: Hept
cas: 123027-56-5
chebiid: CHEBI:43060
dtxsid: DTXSID80153841
formula: C14H16N2O4S
inchikey: HDMHBHNRWDNNCD-UHFFFAOYSA-N
norman_susdat_id: NS00070185
pubchem_cid: 64993
smiles: Cc1c(Sc2ccccc2)n(COCCO)c(=O)[nH]c1=O
inchi:
InChI=1S/C14H16N2O4S/c1-10-12(18)15-14(19)16(9-20-8-7-17)13(10)21-11-5-3-2-4-6-11/h2-6,17H,7-9H2,1H3,(H,15,18,19)


name: Dihydrexidine
cas: 123039-93-0
dtxsid: DTXSID00894188
formula: C17H17NO2
inchikey: BGOQGUHWXBGXJW-YOEHRIQHSA-N
norman_susdat_id: NS00071792
pubchem_cid: 5311070
smiles: Oc1cc2c(cc1O)[C@@H]1c3ccccc3CN[C@H]1CC2
inchi:
InChI=1S/C17H17NO2/c19-15-7-10-5-6-14-17(13(10)8-16(15)20)12-4-2-1-3-11(12)9-18-14/h1-4,7-8,14,17-20H,5-6,9H2/t14-,17-/m0/s1


name: Siponimod
cas: 1230487-00-9
dtxsid: DTXSID40153847
formula: C29H35F3N2O3
inchikey: KIHYPELVXPAIDH-HNSNBQBZSA-N
norman_susdat_id: NS00070338
pubchem_cid: 44599207
smiles: CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1
inchi:
InChI=1S/C29H35F3N2O3/c1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32/h9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36)/b33-19+


cas: 1231-74-9
dtxsid: DTXSID20924375
formula: C19H26O3
inchikey: BSKWXDWRTACMCC-UHFFFAOYSA-N
norman_susdat_id: NS00044868
pubchem_cid: 271777
smiles: O=C(OC)C1(C)CCCC2(C3=CC(OC)=CC=C3CCC12)C
name:
Methyl [1S-(1a,4aa,10aß)]-1,2,3,4,4a,9,10,10a-octahydro-6-methoxy-1,4a-dimethylphenanthren-1-carboxylate

inchi:
InChI=1/C19H26O3/c1-18-10-5-11-19(2,17(20)22-4)16(18)9-7-13-6-8-14(21-3)12-15(13)18/h6,8,12,16H,5,7,9-11H2,1-4H3


name: Dehydroabietic acid
cas: 1231-75-0
chebiid: CHEBI:29571
chemspiderid: 85184
formula: C20H28O2
inchikey: NFWKVWVWBFBAOV-MISYRCLQSA-N
norman_susdat_id: NS00010328
pubchem_cid: 94391
smiles: CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)C(=O)O)C
inchi:
InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17-,19-,20-/m1/s1


name: Ethynodiol
cas: 1231-93-2
chemspiderid: 10608652
dtxsid: DTXSID1023025
formula: C20H28O2
inchikey: JYILPERKVHXLNF-UHFFFAOYSA-N
norman_susdat_id: NS00006851
pubchem_cid: 14309340
smiles: CC12CCC3C(CCC4=CC(O)CCC34)C1CCC2(O)C#C
inchi:
InChI=1S/C20H28O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,14-18,21-22H,4-11H2,2H3


name: 14,14',15,15'-tetradehydro-7,7'-spirobi[dibenzo[b,g][1,9,4,6]dioxadiazacyclododecine]
cas: 1231148-36-9
chemspiderid: 29303904
formula: C31H24N4O4
inchikey: TVPTXQIRARTIHV-UHFFFAOYSA-N
norman_susdat_id: NS00003172
pubchem_cid: 58434418
smiles: C1Oc2ccccc2N=C=Nc2ccccc2OCC11COc2ccccc2N=C=Nc2ccccc2OC1
inchi:
InChI=1S/C31H24N4O4/c1-5-13-27-23(9-1)32-21-33-24-10-2-6-14-28(24)37-18-31(17-36-27)19-38-29-15-7-3-11-25(29)34-22-35-26-12-4-8-16-30(26)39-20-31/h1-16H,17-20H2


name: Candoxatril
cas: 123122-55-4
chemspiderid: 16736409
dtxsid: DTXSID6047286
formula: C29H41N1O7
inchikey: ZTWZVMIYIIVABD-RZMWZJFBSA-N
norman_susdat_id: NS00015661
pubchem_cid: 5362417
smiles: COCCOCC(CC1(CCCC1)C(=O)NC2CCC(CC2)C(=O)O)C(=O)OC3=CC4=C(CCC4)C=C3
inchi:
InChI=1S/C29H41NO7/c1-35-15-16-36-19-23(27(33)37-25-12-9-20-5-4-6-22(20)17-25)18-29(13-2-3-14-29)28(34)30-24-10-7-21(8-11-24)26(31)32/h9,12,17,21,23-24H,2-8,10-11,13-16,18-19H2,1H3,(H,30,34)(H,31,32)/t21?,23-,24?/m0/s1


name: Metazachlor OXA
cas: 1231244-60-2
chebiid: CHEBI:83483
chemspiderid: 24721983
dtxsid: DTXSID00891455
formula: C14H15N3O3
inchikey: PHMHHVKFXZNTKU-UHFFFAOYSA-N
norman_susdat_id: NS00000322
pubchem_cid: 86290103
smiles: Cc1cccc(c1N(Cn2cccn2)C(=O)C(=O)O)C
eea_notation: CAS_1231244-60-2
inchi:
InChI=1S/C14H15N3O3/c1-10-5-3-6-11(2)12(10)17(13(18)14(19)20)9-16-8-4-7-15-16/h3-8H,9H2,1-2H3,(H,19,20)


name: Decarboxyl Ofloxacin
cas: 123155-82-8
formula: C17H20FN3O2
inchikey: XTLCAWXSWVQNHK-UHFFFAOYSA-N
norman_susdat_id: NS00098092
smiles: CC1COC2=C3N1C=CC(=O)C3=CC(=C2N4CCN(CC4)C)F
inchi:
InChI=1S/C17H20FN3O2/c1-11-10-23-17-15-12(14(22)3-4-21(11)15)9-13(18)16(17)20-7-5-19(2)6-8-20/h3-4,9,11H,5-8,10H2,1-2H3


name: Cefepime chloride hydrochloride hydrate
cas: 123171-59-5
chebiid: CHEBI:31368
dtxsid: DTXSID7045603
formula: C19H28Cl2N6O6S2
inchikey: LRAJHPGSGBRUJN-OMIVUECESA-N
norman_susdat_id: NS00076391
smiles: O.Cl.[Cl-].CON=C(/C(=O)N[C@H]1[C@H]2SCC(C[N+]3(C)CCCC3)=C(N2C1=O)C(O)=O)C1=CSC(N)=N1
inchi:
InChI=1S/C19H24N6O5S2.2ClH.H2O/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11;;;/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29);2*1H;1H2/b23-12-;;;/t13-,17-;;;/m1.../s1


cas: 123171-68-6
dtxsid: DTXSID90882993
norman_susdat_id: NS00112033
name:
Poly(difluoromethylene), .alpha.-[2-(acetyloxy)-3-[(carboxymethyl)dimethylammonio]propyl]-.omega.-fluoro-, inner salt


name: Abemaciclib
cas: 1231930-82-7
dtxsid: DTXSID20673119
formula: C27H32F2N8
inchikey: UZWDCWONPYILKI-UHFFFAOYSA-N
norman_susdat_id: NS00072970
pubchem_cid: 46220502
smiles: CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
inchi:
InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34)


name: 16-Hydroxydehydroepiandrosterone
cas: 1232-73-1
chebiid: CHEBI:27771
chemspiderid: 92168
dtxsid: DTXSID90153892
formula: C19H28O3
inchikey: QQIVKFZWLZJXJT-DNKQKWOHSA-N
norman_susdat_id: NS00018337
pubchem_cid: 102030
smiles: CC12CCC(CC1=CCC3C2CCC4(C3CC(C4=O)O)C)O
inchi:
InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3,12-16,20-21H,4-10H2,1-2H3/t12-,13+,14-,15-,16+,18-,19-/m0/s1


cas: 1232416-25-9
chebiid: CHEBI:131166
formula: C24H25N5O3S
inchikey: JZCWLJDSIRUGIN-UHFFFAOYSA-N
norman_susdat_id: NS00073122
pubchem_cid: 59472121
smiles: CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)on2)cc1
name:
3-(3-{4-[(methylamino)methyl]phenyl}-1,2-oxazol-5-yl)-5-[4-(propane-2-sulfonyl)phenyl]pyrazin-2-amine

inchi:
InChI=1S/C24H25N5O3S/c1-15(2)33(30,31)19-10-8-18(9-11-19)21-14-27-24(25)23(28-21)22-12-20(29-32-22)17-6-4-16(5-7-17)13-26-3/h4-12,14-15,26H,13H2,1-3H3,(H2,25,27)


name: p,p'-Octylidenebisphenol
cas: 1233-26-7
chemspiderid: 64207
dtxsid: DTXSID90153933
formula: C20H26O2
inchikey: NBKVULRGDSYCGP-UHFFFAOYSA-N
norman_susdat_id: NS00024012
pubchem_cid: 71051
smiles: CCCCCCCC(c1ccc(O)cc1)c1ccc(O)cc1
inchi:
InChI=1S/C20H26O2/c1-2-3-4-5-6-7-20(16-8-12-18(21)13-9-16)17-10-14-19(22)15-11-17/h8-15,20-22H,2-7H2,1H3


name: Bunamiodilo | Bunamiodyl
cas: 1233-53-0
chebiid: CHEBI:135861
dtxsid: DTXSID20862607
formula: C15H16I3NO3
inchikey: CWRBDUIQDIHWJZ-SOFGYWHQSA-N
norman_susdat_id: NS00069849
pubchem_cid: 6436657
smiles: CCCC(=O)Nc1c(I)cc(I)c(/C=C(CC)C(=O)O)c1I
inchi:
InChI=1S/C15H16I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22/h6-7H,3-5H2,1-2H3,(H,19,20)(H,21,22)/b8-6+


name: Microcystin LY
cas: 123304-10-9
chemspiderid: 4945072
dtxsid: DTXSID60891476
formula: C52H71N7O13
inchikey: SIGQAYSWORHPPH-GFXLLRAPSA-N
norman_susdat_id: NS00000582
pubchem_cid: 6440826
inchi:
InChI=1S/C52H71N7O13/c1-28(2)24-40-50(67)58-44(52(70)71)32(6)46(63)56-41(26-36-17-19-37(60)20-18-36)49(66)54-38(21-16-29(3)25-30(4)42(72-10)27-35-14-12-11-13-15-35)31(5)45(62)55-39(51(68)69)22-23-43(61)59(9)34(8)48(65)53-33(7)47(64)57-40/h11-21,25,28,30-33,38-42,44,60H,8,22-24,26-27H2,1-7,9-10H3,(H,53,65)(H,54,66)(H,55,62)(H,56,63)(H,57,64)(H,58,67)(H,68,69)(H,70,71)/b21-16-,29-25+

smiles:
O=C(O)C2NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(C(=O)O)NC(=O)C(C)C(/C=CC(=CC(C)C(OC)Cc1ccccc1)C)NC(=O)C(NC(=O)C2C)Cc3ccc(O)cc3)C)C)CC(C)C


name: Clofarabine
cas: 123318-82-1
chebiid: CHEBI:681569
chemspiderid: 106472
dtxsid: DTXSID5046437
formula: C10H11Cl1F1N5O3
inchikey: WDDPHFBMKLOVOX-AYQXTPAHSA-N
norman_susdat_id: NS00007160
pubchem_cid: 119182
smiles: Nc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F
inchi:
InChI=1S/C10H11ClFN5O3/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9/h2-4,6,9,18-19H,1H2,(H2,13,15,16)/t3-,4+,6-,9-/m1/s1


name: Methyl 3,4,5-tris[1,1,2-trifluoro-2-(heptafluoropropoxy)ethoxy]benzoate
cas: 1233312-86-1
dtxsid: DTXSID70896558
formula: C23H8F30O8
inchikey: BFVQLFHMZSYKON-UHFFFAOYSA-N
norman_susdat_id: NS00111500
inchi:
InChI=1/C23H8F30O8/c1-55-8(54)4-2-5(56-12(27,28)9(24)59-21(48,49)15(33,34)18(39,40)41)7(58-14(31,32)11(26)61-23(52,53)17(37,38)20(45,46)47)6(3-4)57-13(29,30)10(25)60-22(50,51)16(35,36)19(42,43)44/h2-3,9-11H,1H3

smiles:
COC(=O)c1cc(OC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)c(OC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)c(OC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)c1


name: {3,4,5-Tris[1,1,2-trifluoro-2-(heptafluoropropoxy)ethoxy]phenyl}methanol
cas: 1233312-87-2
dtxsid: DTXSID10896552
formula: C22H8F30O7
inchikey: QAIUGEQQBSAKLV-UHFFFAOYSA-N
norman_susdat_id: NS00109433
inchi:
InChI=1/C22H8F30O7/c23-8(57-20(47,48)14(32,33)17(38,39)40)11(26,27)54-5-1-4(3-53)2-6(55-12(28,29)9(24)58-21(49,50)15(34,35)18(41,42)43)7(5)56-13(30,31)10(25)59-22(51,52)16(36,37)19(44,45)46/h1-2,8-10,53H,3H2

smiles:
OCc1cc(OC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)c(OC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)c(OC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)c1


name: Tetracosanedioyl dichloride
cas: 123333-83-5
chemspiderid: NA
dtxsid: DTXSID10576509
formula: C35H35Cl2N8O2
inchikey: USMNSMARSHDGHN-UHFFFAOYSA-P
norman_susdat_id: NS00005098
pubchem_cid: 76543313
smiles: C[n+]1ccc(C=Cc2ccc(Nc3nc(Nc4ccc(C=Cc5cc[n+](C)cc5)cc4)nc(n3)N(CCO)C(Cl)C(O)Cl)cc2)cc1
inchi:
InChI=1S/C35H34Cl2N8O2/c1-43-19-15-27(16-20-43)5-3-25-7-11-29(12-8-25)38-33-40-34(42-35(41-33)45(23-24-46)31(36)32(37)47)39-30-13-9-26(10-14-30)4-6-28-17-21-44(2)22-18-28/h3-22,31-32,46-47H,23-24H2,1-2H3/p+2


name: Pyrithiobac
cas: 123342-93-8
chemspiderid: 82877
dtxsid: DTXSID3037703
formula: C13H11Cl1N2O4S1
inchikey: QEGVVEOAVNHRAA-UHFFFAOYSA-N
norman_susdat_id: NS00015455
pubchem_cid: 91781
smiles: COC1=CC(=NC(=N1)SC2=C(C(=CC=C2)Cl)C(=O)O)OC
inchi:
InChI=1S/C13H11ClN2O4S/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18/h3-6H,1-2H3,(H,17,18)


name: Er(hfc)3
cas: 123359-45-5
dtxsid: DTXSID40746071
formula: C42H45ErF21O6
inchikey: VKBOLWUSVWLRDP-UFGMMYBOSA-N
norman_susdat_id: NS00110237
inchi:
InChI=1S/3C14H15F7O2.Er/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*6,23H,4-5H2,1-3H3;/b9-7+;2*9-7-;/t3*6-,11+;/m000./s1

smiles:
[Er].CC1(C)[C@H]2CC[C@]1(C)C(=O)C2=C(/O)C(F)(F)C(F)(F)C(F)(F)F.CC1(C)[C@H]2CC[C@]1(C)C(=O)C2=C(/O)C(F)(F)C(F)(F)C(F)(F)F.CC1(C)[C@H]2CC[C@]1(C)C(=O)C2=C(O)C(F)(F)C(F)(F)C(F)(F)F


cas: 1233733-31-7
inchikey: KJBKANOYHNBZQV-UHFFFAOYSA-I
norman_susdat_id: NS00078101
name:
pentasodium 2-{[8-({4-fluoro-6-[(4-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)amino]-1,3,5-triazin-2-yl}amino)-1-hydroxy-3,6-disulfonato-2-naphthyl]diazenyl}naphthalene-1,5-disulfonate

smiles:
FC1=NC(=NC(=N1)NC1=CC=C(C=C1)S(=O)(=O)CCOS(=O)(=O)[O-])NC=1C=C(C=C2C=C(C(=C(C12)O)N=NC1=C(C=2C=CC=C(C2C=C1)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]


name: N2-[(phenylmethoxy)carbonyl]-L-arginine
cas: 1234-35-1
dtxsid: DTXSID20883670
formula: C14H20N4O4
inchikey: SJSSFUMSAFMFNM-NSHDSACASA-N
norman_susdat_id: NS00044181
pubchem_cid: NA
smiles: O=C(OCC=1C=CC=CC1)NC(C(=O)O)CCCNC(=N)N
inchi:
InChI=1/C14H20N4O4/c15-13(16)17-8-4-7-11(12(19)20)18-14(21)22-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,18,21)(H,19,20)(H4,15,16,17)


name: 5-({5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1h-pyrazol-3-yl}amino)pyrazine-2-carbonitrile
cas: 1234015-52-1
formula: C18H19N7O2
inchikey: DOTGPNHGTYJDEP-UHFFFAOYSA-N
norman_susdat_id: NS00073091
pubchem_cid: 46700756
smiles: COc1cccc(OCCCN)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
inchi:
InChI=1S/C18H19N7O2/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25)


name: (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecyl)(trimethoxy)silane
cas: 123445-18-1
dtxsid: DTXSID40895553
formula: C15H13F21O3Si
inchikey: VQIWEYGMCDFBSW-UHFFFAOYSA-N
norman_susdat_id: NS00110378
smiles: CO[Si](CCC(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)(OC)OC
inchi:
InChI=1S/C15H13F21O3Si/c1-37-40(38-2,39-3)5-4-6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)12(28,29)13(30,31)14(32,33)15(34,35)36/h4-5H2,1-3H3


name: Prulifloxacin
cas: 123447-62-1
chebiid: CHEBI:32071
chemspiderid: 59351
dtxsid: DTXSID0046480
formula: C21H20FN3O6S
inchikey: PWNMXPDKBYZCOO-UHFFFAOYSA-N
norman_susdat_id: NS00068018
pubchem_cid: 65947
smiles: Cc1c(oc(=O)o1)CN2CCN(CC2)c3cc4c(cc3F)c(=O)c(c5n4C(S5)C)C(=O)O
inchi:
InChI=1S/C21H20FN3O6S/c1-10-16(31-21(29)30-10)9-23-3-5-24(6-4-23)15-8-14-12(7-13(15)22)18(26)17(20(27)28)19-25(14)11(2)32-19/h7-8,11H,3-6,9H2,1-2H3,(H,27,28)


cas: 1234510-46-3
formula: C43H67N13O10
inchikey: XIEWFECSPPTVQN-KMIMAYJXSA-N
norman_susdat_id: NS00073768
pubchem_cid: 3082475
name:
2-{[1-(2-{2-[2-(2-{5-carbamimidamido-2-[2-(methylamino)acetamido]pentanamido}-3-methylbutanamido)-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido}-3-(1h-imidazol-5-yl)propanoyl)pyrrolidin-2-yl]formamido}propanoic acid

inchi:
InChI=1S/C43H67N13O10/c1-7-24(4)35(40(63)53-31(19-27-20-47-22-49-27)41(64)56-17-9-11-32(56)38(61)50-25(5)42(65)66)55-37(60)30(18-26-12-14-28(57)15-13-26)52-39(62)34(23(2)3)54-36(59)29(51-33(58)21-46-6)10-8-16-48-43(44)45/h12-15,20,22-25,29-32,34-35,46,57H,7-11,16-19,21H2,1-6H3,(H,47,49)(H,50,61)(H,51,58)(H,52,62)(H,53,63)(H,54,59)(H,55,60)(H,65,66)(H4,44,45,48)/t24-,25+,29-,30-,31-,32-,34-,35-/m0/s1

smiles:
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O


name: N,N'-(3,4-Dioxocyclobut-1-ene-1,2-diyl)bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide)
cas: 1234571-87-9
dtxsid: DTXSID20896285
formula: C12H2F18N2O6S2
inchikey: SDZMKQKEKPKKLS-UHFFFAOYSA-N
norman_susdat_id: NS00109751
smiles: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NC1=C(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)C1=O
inchi:
InChI=1S/C12H2F18N2O6S2/c13-5(14,9(21,22)23)7(17,18)11(27,28)39(35,36)31-1-2(4(34)3(1)33)32-40(37,38)12(29,30)8(19,20)6(15,16)10(24,25)26/h31-32H


name: Ly2608204
cas: 1234703-40-2
formula: C28H37N3O3S3
inchikey: QIIVJLHCZUTGSD-CUBQBAPOSA-N
norman_susdat_id: NS00072936
pubchem_cid: 46832368
smiles: O=C(Nc1ncc(SCCN2CCCC2)s1)[C@]1(c2ccc(S(=O)(=O)C3CC3)cc2)C[C@H]1C1CCCCC1
inchi:
InChI=1S/C28H37N3O3S3/c32-26(30-27-29-19-25(36-27)35-17-16-31-14-4-5-15-31)28(18-24(28)20-6-2-1-3-7-20)21-8-10-22(11-9-21)37(33,34)23-12-13-23/h8-11,19-20,23-24H,1-7,12-18H2,(H,29,30,32)/t24-,28-/m0/s1


name: Norbolethone
cas: 1235-15-0
dtxsid: DTXSID50154027
formula: C21H32O2
inchikey: FTBJKONNNSKOLX-XUDSTZEESA-N
norman_susdat_id: NS00067955
smiles: CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12CC
inchi:
InChI=1S/C21H32O2/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/h13,16-19,23H,3-12H2,1-2H3/t16-,17+,18+,19-,20-,21-/m0/s1


name: Acetonyltriphenylphosphonium chloride
cas: 1235-21-8
dtxsid: DTXSID50924520
formula: C21H20OP
inchikey: XAMZZEBAJZJERT-UHFFFAOYSA-M
norman_susdat_id: NS00044903
pubchem_cid: 196994
smiles: [Cl-].O=C(C)C[P+](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3
inchi:
InChI=1/C21H20OP.ClH/c1-18(22)17-23(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21;/h2-16H,17H2,1H3;1H/q+1;/p-1


name: 2-chloroethyl trityl ether
cas: 1235-23-0
chemspiderid: 193290
formula: C21H19Cl1O1
inchikey: SYWFBBWOXLVTAN-UHFFFAOYSA-N
norman_susdat_id: NS00008130
pubchem_cid: 222628
smiles: ClCCOC(c1ccccc1)(c1ccccc1)c1ccccc1
inchi:
InChI=1S/C21H19ClO/c22-16-17-23-21(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15H,16-17H2


name: METHYL DEHYDROABIE- TATE
cas: 1235-74-1
chemspiderid: 216730
formula: C21H30O2
inchikey: PGZCJOPTDHWYES-UHFFFAOYSA-N
norman_susdat_id: NS00013852
pubchem_cid: 247581
smiles: COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CCc3cc(ccc23)C(C)C
inchi:
InChI=1S/C21H30O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h7,9,13-14,18H,6,8,10-12H2,1-5H3/t18-,20-,21-/m1/s1


name: [1R-(1a,4aa,5a,8aß)]-5-[2-(3-furyl)ethyl]decahydro-1,4a-dimethyl-6-methylene-1-naphthoic acid
cas: 1235-77-4
dtxsid: DTXSID70924522
formula: C20H28O3
inchikey: ZQHJXKYYELWEOK-UHFFFAOYSA-N
norman_susdat_id: NS00044904
pubchem_cid: 102582
smiles: O=C(O)C1(C)CCCC2(C)C(C(=C)CCC12)CCC3=COC=C3
inchi:
InChI=1/C20H28O3/c1-14-5-8-17-19(2,10-4-11-20(17,3)18(21)22)16(14)7-6-15-9-12-23-13-15/h9,12-13,16-17H,1,4-8,10-11H2,2-3H3,(H,21,22)


name: Biperiden hydrochloride
cas: 1235-82-1
chebiid: CHEBI:59171
dtxsid: DTXSID2047856
formula: C21H30ClNO
inchikey: RDNLAULGBSQZMP-UHFFFAOYSA-N
norman_susdat_id: NS00076238
smiles: Cl.OC(CCN1CCCCC1)(C1CC2CC1C=C2)C1=CC=CC=C1
inchi:
InChI=1/C21H29NO.ClH/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17;/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2;1H


name: Azelnidipine
cas: 123524-52-7
dtxsid: DTXSID3020120
formula: C33H34N4O6
inchikey: ZKFQEACEUNWPMT-NDEPHWFRSA-N
norman_susdat_id: NS00072215
smiles: CC1=C(C(=O)OC(C)C)[C@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1
inchi:
InChI=1S/C33H34N4O6/c1-20(2)42-32(38)27-21(3)35-31(34)29(28(27)24-15-10-16-25(17-24)37(40)41)33(39)43-26-18-36(19-26)30(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-17,20,26,28,30,35H,18-19,34H2,1-3H3/t28-/m0/s1


name: 1,4-Dimethyl-2-(tridecafluorohexyl)benzene
cas: 123524-58-3
dtxsid: DTXSID20895915
formula: C14H9F13
inchikey: PTWQEKZPSMBKGD-UHFFFAOYSA-N
norman_susdat_id: NS00109713
smiles: Cc1ccc(C)c(c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C14H9F13/c1-6-3-4-7(2)8(5-6)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h3-5H,1-2H3


name: N-(2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptanimidoyl)benzenecarboximidamide
cas: 123528-68-7
dtxsid: DTXSID40896101
formula: C14H8F13N3
inchikey: XSJGLPXVMJDYCC-UHFFFAOYSA-N
norman_susdat_id: NS00110419
smiles: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=N)NC(=N)c1ccccc1
inchi:
InChI=1S/C14H8F13N3/c15-9(16,8(29)30-7(28)6-4-2-1-3-5-6)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h1-5H,(H3,28,29,30)


name: Furametpyr
cas: 123572-88-3
chemspiderid: 2340730
dtxsid: DTXSID2057948
formula: C17H20Cl1N3O2
inchikey: NRTLIYOWLVMQBO-UHFFFAOYNA-N
norman_susdat_id: NS00021576
pubchem_cid: NA
smiles: CC1OC(C)(C)c2cccc(NC(=O)c3c(Cl)n(C)nc3C)c12
inchi:
InChI=1S/C17H20ClN3O2/c1-9-13(15(18)21(5)20-9)16(22)19-12-8-6-7-11-14(12)10(2)23-17(11,3)4/h6-8,10H,1-5H3,(H,19,22)/t10-/m0/s1


cas: 1235865-77-6
chemspiderid: 35308431
formula: C33H35Cl1N4O3
inchikey: DMRMYQUGHOAQFW-UHFFFAOYSA-N
norman_susdat_id: NS00003115
pubchem_cid: 66713100
smiles: CC1(C)CCC(CN2CCN(CC2)c2ccc(C(O)=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1
name:
2-((1H-pyrrolo[2,3-b]pyridin-5-yl)oxy)-4-(4-((4'-chloro-5,5-dimethyl-3,4,5,6-tetrahydro-[1,1'-biphenyl]-2-yl)methyl)piperazin-1-yl)benzoic acid

inchi:
InChI=1S/C33H35ClN4O3/c1-33(2)11-9-24(29(19-33)22-3-5-25(34)6-4-22)21-37-13-15-38(16-14-37)26-7-8-28(32(39)40)30(18-26)41-27-17-23-10-12-35-31(23)36-20-27/h3-8,10,12,17-18,20H,9,11,13-16,19,21H2,1-2H3,(H,35,36)(H,39,40)


cas: 123590-00-1
chemspiderid: 23349417
dtxsid: DTXSID40888905
formula: C22H26N8O1
inchikey: ZUXCRXUHDFBZJG-UHFFFAOYSA-N
norman_susdat_id: NS00003934
pubchem_cid: 21156177
smiles: CCCN(CCC)c1ccc(N=Nc2nc(C#N)c(C#N)n2CC=C)c(NC(C)=O)c1
name:
Acetamide, N-[2-[2-[4,5-dicyano-1-(2-propen-1-yl)-1H-imidazol-2-yl]diazenyl]-5-(dipropylamino)phenyl]-

inchi:
InChI=1S/C22H26N8O/c1-5-10-29(11-6-2)17-8-9-18(19(13-17)25-16(4)31)27-28-22-26-20(14-23)21(15-24)30(22)12-7-3/h7-9,13H,3,5-6,10-12H2,1-2,4H3,(H,25,31)


name: pregn-5-ene-3,20-dione bis(ethylene ketal)
cas: 1236-09-5
chebiid: CHEBI:63837
chemspiderid: 133003
formula: C21H30O2
inchikey: MNRHZPCIEGLWGK-LEKSSAKUSA-N
norman_susdat_id: NS00006305
pubchem_cid: 150901
smiles: CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
inchi:
InChI=1S/C21H30O2/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/h4,16-19H,5-12H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1


name: 7-[2-(benzylamino)ethyl]-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione monohydrochloride
cas: 1236-36-8
dtxsid: DTXSID00154052
formula: C16H19N5O2
inchikey: ZDYNLEXCQDOPCC-UHFFFAOYSA-N
norman_susdat_id: NS00044905
pubchem_cid: 89791
smiles: Cl.O=C1C2=C(N=CN2CCNCC=3C=CC=CC3)N(C(=O)N1C)C
inchi:
InChI=1/C16H19N5O2.ClH/c1-19-14-13(15(22)20(2)16(19)23)21(11-18-14)9-8-17-10-12-6-4-3-5-7-12;/h3-7,11,17H,8-10H2,1-2H3;1H


name: Levomepromazine hydrochloride
cas: 1236-99-3
chebiid: CHEBI:31773
formula: C19H24N2OS.ClH
inchikey: ODLGFPIWRAEFAN-PFEQFJNWSA-N
norman_susdat_id: NS00080830
smiles: Cl.COc1ccc2Sc3ccccc3N(C[C@H](C)CN(C)C)c2c1
inchi:
InChI=1/C19H24N2OS.ClH/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21;/h5-11,14H,12-13H2,1-4H3;1H


name: (3β,5α)-Cholestan-3-ol 2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctanoate
cas: 123613-18-3
dtxsid: DTXSID90897486
formula: C35H48F14O2
inchikey: QYBUWJRMHQVYLH-UANRBNDJSA-N
norman_susdat_id: NS00112217
inchi:
InChI=1S/C35H48F14O2/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(13-15-28(20,4)25(22)14-16-29(23,24)5)51-27(50)26(36)30(37,38)31(39,40)32(41,42)33(43,44)34(45,46)35(47,48)49/h18-26H,6-17H2,1-5H3/t19-,20+,21+,22+,23-,24+,25+,26?,28+,29-/m1/s1

smiles:
[H]C(C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)C([H])(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F


name: 1,1,1,2,2,3,3-Heptafluoro-6-iodo-4,4-bis(trifluoromethyl)decane
cas: 123629-50-5
dtxsid: DTXSID00895317
formula: C12H12F13I
inchikey: HVZLGRLQYFSTSP-UHFFFAOYSA-N
norman_susdat_id: NS00108961
smiles: CCCCC(I)CC(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1/C12H12F13I/c1-2-3-4-6(26)5-7(10(17,18)19,11(20,21)22)8(13,14)9(15,16)12(23,24)25/h6H,2-5H2,1H3


name: Ns-398
cas: 123653-11-2
chebiid: CHEBI:73458
dtxsid: DTXSID8041084
formula: C13H18N2O5S
inchikey: KTDZCOWXCWUPEO-UHFFFAOYSA-N
norman_susdat_id: NS00069203
pubchem_cid: 4553
smiles: CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1OC1CCCCC1
inchi:
InChI=1S/C13H18N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3


name: Iguratimod
cas: 123663-49-0
chebiid: CHEBI:31689
dtxsid: DTXSID0048971
formula: C17H14N2O6S
inchikey: ANMATWQYLIFGOK-UHFFFAOYSA-N
norman_susdat_id: NS00073197
pubchem_cid: 124246
smiles: CS(=O)(=O)Nc1cc2occ(NC=O)c(=O)c2cc1Oc1ccccc1
inchi:
InChI=1S/C17H14N2O6S/c1-26(22,23)19-13-8-15-12(17(21)14(9-24-15)18-10-20)7-16(13)25-11-5-3-2-4-6-11/h2-10,19H,1H3,(H,18,20)


name: N,N'-bis(Perfluorobutanoyl)1,6-hexanediamine
cas: 123665-83-8
dtxsid: DTXSID10897029
formula: C14H14F14N2O2
inchikey: PFBTUZNXHWKDNA-UHFFFAOYSA-N
norman_susdat_id: NS00109459
smiles: FC(F)(F)C(F)(F)C(F)(F)C(=O)NCCCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C14H14F14N2O2/c15-9(16,11(19,20)13(23,24)25)7(31)29-5-3-1-2-4-6-30-8(32)10(17,18)12(21,22)14(26,27)28/h1-6H2,(H,29,31)(H,30,32)


name: CTX 4B
cas: 123676-76-6
dtxsid: DTXSID00880107
formula: C60H84O16
inchikey: QFYRPKKCVYDHFZ-AEAYZDHWSA-N
norman_susdat_id: NS00075588
inchi:
InChI=1/C60H84O16/c1-7-8-13-34-14-11-17-41-56(65-34)53(63)57-49(69-41)26-43-40(72-57)21-20-38-39(67-43)19-18-37-35(66-38)15-9-10-16-36-45(68-37)28-50(61)59(6)51(71-36)29-46-47(75-59)25-30(2)24-42-44(70-46)27-48-54(73-42)32(4)52(62)58-55(74-48)31(3)33(5)60(76-58)22-12-23-64-60/h7-11,13-14,18-21,30-58,61-63H,1,12,15-17,22-29H2,2-6H3/b10-9-,13-8+/t30-,31+,32+,33+,34?,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45-,46+,47-,48+,49-,50-,51-,52+,53-,54-,55-,56+,57-,58+,59+,60-/s2

smiles:
[H]O[C@H]1[C@]2([H])O[C@]3([H])C=C[C@]4([H])O[C@]5([H])CC=C/C[C@]6([H])O[C@]7([H])C[C@]8([H])O[C@]9([H])C[C@]%10([H])O[C@]%11([H])[C@@H](C)[C@H](C)[C@@]%12(CCCO%12)O[C@@]%11([H])[C@@H](O[H])[C@H](C)[C@@]%10([H])O[C@@]9([H])C[C@@H](C)C[C@@]8([H])O[C@@]7(C)[C@H](O[H])C[C@@]6([H])O[C@@]5([H])C=C[C@@]4([H])O[C@@]3([H])C[C@@]2([H])O[C@@]2([H])CC=CC(O[C@]12[H])C=CC=C


name: N-Phenyl-N-(1-(phenylmethyl)-4-piperidinyl)acetamide
cas: 1237-52-1
chemspiderid: 64214
dtxsid: DTXSID50154067
formula: C20H24N2O1
inchikey: UKGXYSOSRSCGJB-UHFFFAOYSA-N
norman_susdat_id: NS00024016
pubchem_cid: 71058
smiles: CC(=O)N(C1CCN(Cc2ccccc2)CC1)c1ccccc1
inchi:
InChI=1S/C20H24N2O/c1-17(23)22(19-10-6-3-7-11-19)20-12-14-21(15-13-20)16-18-8-4-2-5-9-18/h2-11,20H,12-16H2,1H3


name: 1,3,5-Triazine, 2-chloro-4,6-bis(2,4-dimethylphenyl)-
cas: 1237-53-2
chemspiderid: 64215
dtxsid: DTXSID8061636
formula: C19H18Cl1N3
inchikey: LVWOBZPDFCTAOU-UHFFFAOYSA-N
norman_susdat_id: NS00003699
pubchem_cid: 71059
smiles: Cc1ccc(c(C)c1)-c1nc(Cl)nc(n1)-c1ccc(C)cc1C
inchi:
InChI=1S/C19H18ClN3/c1-11-5-7-15(13(3)9-11)17-21-18(23-19(20)22-17)16-8-6-12(2)10-14(16)4/h5-10H,1-4H3


name: 2-Naphthalenecarboxamide, 7-bromo-3-hydroxy-N-(2-methoxyphenyl)-
cas: 1237-75-8
chemspiderid: 64216
dtxsid: DTXSID3061637
formula: C18H14Br1N1O3
inchikey: JIEINYQEXWLMCU-UHFFFAOYSA-N
norman_susdat_id: NS00020967
pubchem_cid: 71060
smiles: COc1c(NC(=O)c2c(O)cc3ccc(Br)cc3c2)cccc1
inchi:
InChI=1S/C18H14BrNO3/c1-23-17-5-3-2-4-15(17)20-18(22)14-9-12-8-13(19)7-6-11(12)10-16(14)21/h2-10,21H,1H3,(H,20,22)


name: 15-(4-iodophenyl)-3-methylpentadecanoic acid
cas: 123748-56-1
dtxsid: DTXSID50922147
formula: C22H35IO2
inchikey: NPCIWINHUDIWAV-IBGZPJMESA-N
norman_susdat_id: NS00069908
smiles: C[C@@H](CCCCCCCCCCCCc1ccc(I)cc1)CC(=O)O
inchi:
InChI=1S/C22H35IO2/c1-19(18-22(24)25)12-10-8-6-4-2-3-5-7-9-11-13-20-14-16-21(23)17-15-20/h14-17,19H,2-13,18H2,1H3,(H,24,25)/t19-/m0/s1


name: Aescin Ia
cas: 123748-68-5
chemspiderid: 6476030
formula: C55H86O24
inchikey: AXNVHPCVMSNXNP-IVKVKCDBSA-N
norman_susdat_id: NS00093694
pubchem_cid: 1977651
smiles:
C/C=C(C)/C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C


name: N2 C17 Alkanolamide
cas: 123772-19-0
chemspiderid: 28679574
dtxsid: DTXSID90560547
formula: C21H43NO3
inchikey: IVFVNQFLODATQE-UHFFFAOYSA-N
norman_susdat_id: NS00095407
pubchem_cid: 14455177
smiles: OCCN(CCO)C(CCCCCCCCCCCCCCCC)=O
inchi:
InChI=1S/C21H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(25)22(17-19-23)18-20-24/h23-24H,2-20H2,1H3


name: Bis(2-propylheptyl) carbonate
cas: 1238449-42-7
chemspiderid: 30991420
dtxsid: DTXSID00893676
formula: C21H42O3
inchikey: ZXQZAGPPJDDWSM-UHFFFAOYSA-N
norman_susdat_id: NS00004076
pubchem_cid: 87573553
smiles: CCCCCC(CCC)COC(=O)OCC(CCC)CCCCC
inchi:
InChI=1S/C21H42O3/c1-5-9-11-15-19(13-7-3)17-23-21(22)24-18-20(14-8-4)16-12-10-6-2/h19-20H,5-18H2,1-4H3


name: 1,2,3,4,5,6-hexahydro-6,11-dimethyl-3-phenethyl-2,6-methano-3-benzazocin-8-ol hydrobromide
cas: 1239-04-9
formula: C22H27NO.BrH
inchikey: MNMGNPZLUMHSKK-UHFFFAOYSA-N
norman_susdat_id: NS00081472
smiles: Br.CC1C2Cc3ccc(O)cc3C1(C)CCN2CCc4ccccc4
inchi:
InChI=1/C22H27NO.BrH/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17;/h3-9,15-16,21,24H,10-14H2,1-2H3;1H


name: Furazabol
cas: 1239-29-8
chebiid: CHEBI:31640
dtxsid: DTXSID7046889
formula: C20H30N2O2
inchikey: RGLLOUBXMOGLDQ-IVEVATEUSA-N
norman_susdat_id: NS00044869
pubchem_cid: 14708
smiles: OC1(C)CCC2C3CCC4CC5=NON=C5CC4(C)C3CCC21C
inchi:
InChI=1/C20H30N2O2/c1-18-11-17-16(21-24-22-17)10-12(18)4-5-13-14(18)6-8-19(2)15(13)7-9-20(19,3)23/h12-15,23H,4-11H2,1-3H3


name: 3,8-diamino-1-ethyl-6-phenylphenantridinium bromide
cas: 1239-45-8
chebiid: CHEBI:4883
formula: C21H20N3.Br
inchikey: ZMMJGEGLRURXTF-UHFFFAOYSA-N
norman_susdat_id: NS00081473
smiles: [Br-].CC[n+]1c(c2ccccc2)c3cc(N)ccc3c4ccc(N)cc14
inchi:
InChI=1/C21H19N3.BrH/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14;/h3-13,23H,2,22H2,1H3;1H


name: Henatinib
cas: 1239269-51-2
dtxsid: DTXSID30154146
formula: C25H29FN4O4
inchikey: MCTXSDCWFQAGFS-UEXNTNOUSA-N
norman_susdat_id: NS00072869
smiles: Cc1c(/C=C2C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)N(C[C@H](O)CN1CCOCC1)CCC2
inchi:
InChI=1S/C25H29FN4O4/c1-15-22(12-19-18-11-16(26)4-5-20(18)28-24(19)32)27-21-3-2-6-30(25(33)23(15)21)14-17(31)13-29-7-9-34-10-8-29/h4-5,11-12,17,27,31H,2-3,6-10,13-14H2,1H3,(H,28,32)/b19-12-/t17-/m1/s1


cas: 1239278-59-1
formula: C30H30Cl2F2N2O8S
inchikey: VCFBPAOSTLMYIV-SANMLTNESA-N
norman_susdat_id: NS00073468
pubchem_cid: 70662473
smiles: CS(=O)(=O)Nc1ccc(C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1OCC1CC1
name:
3,5-dichloro-4-{2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[3-(cyclopropylmethoxy)-4-methanesulfonamidobenzoyloxy]ethyl}pyridin-1-ium-1-olate

inchi:
InChI=1S/C30H30Cl2F2N2O8S/c1-45(39,40)35-24-8-6-20(11-27(24)41-15-17-2-3-17)29(37)43-26(12-21-22(31)13-36(38)14-23(21)32)19-7-9-25(44-30(33)34)28(10-19)42-16-18-4-5-18/h6-11,13-14,17-18,26,30,35H,2-5,12,15-16H2,1H3/t26-/m0/s1


name: (Z)-(octadec-9-enoato-O)oxoaluminium
cas: 12393-01-0
formula: C18H33AlO3
inchikey: AUXUFGOTIZTYEM-UHFFFAOYSA-M
norman_susdat_id: NS00085231
smiles: CCCCCCCCC=CCCCCCCCC(=O)O[Al]=O
inchi:
InChI=1/C18H34O2.Al.O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;/h9-10H,2-8,11-17H2,1H3,(H,19,20);;/q;+1;/p-1/rC18H33AlO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)22-19-21/h9-10H,2-8,11-17H2,1H3


cas: 1239309-58-0
formula: C35H34ClN7O4S2
inchikey: WESNEIGKOAXSGX-VXKWHMMOSA-N
norman_susdat_id: NS00072916
pubchem_cid: 56848985
smiles: C[C@H](N)C(=O)N[C@@H](C)C(=O)OCCOc1ccc(-c2c(C#N)c(SCc3csc(-c4ccc(Cl)cc4)n3)nc(N3CCCC3)c2C#N)cc1
name:
2-{4-[2-({[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl}sulfanyl)-3,5-dicyano-6-(pyrrolidin-1-yl)pyridin-4-yl]phenoxy}ethyl 2-(2-aminopropanamido)propanoate

inchi:
InChI=1S/C35H34ClN7O4S2/c1-21(39)32(44)40-22(2)35(45)47-16-15-46-27-11-7-23(8-12-27)30-28(17-37)31(43-13-3-4-14-43)42-34(29(30)18-38)49-20-26-19-48-33(41-26)24-5-9-25(36)10-6-24/h5-12,19,21-22H,3-4,13-16,20,39H2,1-2H3,(H,40,44)/t21-,22-/m0/s1


name: 11,12-Epoxy-(5Z,8Z,11Z)-icosatrienoic acid
cas: 123931-40-8
chebiid: CHEBI:34130
chemspiderid: 23208913
formula: C20H32O3
inchikey: DXOYQVHGIODESM-KROJNAHFSA-N
norman_susdat_id: NS00015218
pubchem_cid: 5283204
smiles: CCCCCC=CCC1C(O1)CC=CCC=CCCCC(=O)O
inchi:
InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9-,13-10-


name: Topotecan
cas: 123948-87-8
chebiid: CHEBI:63632
chemspiderid: 54705
dtxsid: DTXSID3042685
formula: C23H23N3O5
inchikey: UCFGDBYHRUNTLO-QHCPKHFHSA-N
norman_susdat_id: NS00003193
pubchem_cid: 60700
smiles: CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(O)c(CN(C)C)c4cc3Cn1c2=O
inchi:
InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1


cas: 123968-25-2
chemspiderid: 9082996
dtxsid: DTXSID7051630
formula: C38H58O2
inchikey: QIZNSFHJVVQHDX-UHFFFAOYNA-N
norman_susdat_id: NS00019870
pubchem_cid: NA
smiles: CCC(C)(C)C1=CC(=C(O)C(=C1)C(C)C1=C(CC(=O)C=C)C(=CC(=C1)C(C)(C)CC)C(C)(C)CC)C(C)(C)CC
name:
1-[2-{1-[2-Hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethyl}-4,6-bis(2-methylbutan-2-yl)phenyl]but-3-en-2-one

inchi:
InChI=1S/C38H58O2/c1-15-28(39)24-31-29(20-26(35(7,8)16-2)22-32(31)37(11,12)18-4)25(6)30-21-27(36(9,10)17-3)23-33(34(30)40)38(13,14)19-5/h15,20-23,25,40H,1,16-19,24H2,2-14H3/t25-/m0/s1


name: Eprinomectin
cas: 123997-26-2
chemspiderid: 4953133
dtxsid: DTXSID8037542
formula: C49H73N1O14
inchikey: WPNHOHPRXXCPRA-HEWAJIITSA-N
norman_susdat_id: NS00004783
pubchem_cid: NA
inchi:
InChI=1S/C49H73NO14/c1-25(2)43-28(5)17-18-48(64-43)23-35-20-34(63-48)16-15-27(4)44(26(3)13-12-14-33-24-57-46-42(52)29(6)19-36(47(53)60-35)49(33,46)54)61-40-22-38(56-11)45(31(8)59-40)62-39-21-37(55-10)41(30(7)58-39)50-32(9)51/h12-15,17-19,25-26,28,30-31,34-46,52,54H,16,20-24H2,1-11H3,(H,50,51)/b13-12+,27-15+,33-14?/t26-,28-,30-,31-,34+,35-,36-,37+,38-,39-,40-,41+,42+,43+,44-,45+,46+,48+,49+/m0/s1

smiles:
CO[C@@H]1C[C@H](O[C@@H]2[C@H](C)O[C@H](C[C@@H]2OC)O[C@H]2[C@@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O[C@H]5C[C@@H](CC=C2/C)O[C@@]2(C5)O[C@H](C(C)C)[C@@H](C)C=C2)[C@]34O)O[C@@H](C)[C@H]1NC(C)=O


name: 2-ethoxyethylmercury chloride
cas: 124-01-6
formula: C4H9ClHgO
inchikey: SKJHMLZNOHLSOK-UHFFFAOYSA-M
norman_susdat_id: NS00079165
smiles: [Cl-].CCOCC[Hg+]
inchi:
InChI=1/C4H9O.ClH.Hg/c1-3-5-4-2;;/h1,3-4H2,2H3;1H;/q;;+1/p-1/rC4H9HgO.ClH/c1-2-6-4-3-5;/h2-4H2,1H3;1H/q+1;/p-1


name: Hexadecylethyldimethylammonium bromide
cas: 124-03-8
formula: C20H44N.Br
inchikey: VUFOSBDICLTFMS-UHFFFAOYSA-M
norman_susdat_id: NS00079354
smiles: [Br-].CCCCCCCCCCCCCCCC[N+](C)(C)CC
inchi:
InChI=1/C20H44N.BrH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(3,4)6-2;/h5-20H2,1-4H3;1H/q+1;/p-1


name: 2-ethoxyethylmercury acetate
cas: 124-08-3
formula: C6H12HgO3
inchikey: FAVXZIAISXPFRT-UHFFFAOYSA-M
norman_susdat_id: NS00079362
smiles: CCOCC[Hg+].CC(=O)[O-]
inchi:
InChI=1/C4H9O.C2H4O2.Hg/c1-3-5-4-2;1-2(3)4;/h1,3-4H2,2H3;1H3,(H,3,4);/q;;+1/p-1/rC4H9HgO.C2H4O2/c1-2-6-4-3-5;1-2(3)4/h2-4H2,1H3;1H3,(H,3,4)/q+1;/p-1


name: Hexadecyltrimethylammonium stearate
cas: 124-23-2
formula: C19H42N.C18H35O2
inchikey: DXQWPBNWAKTXPF-UHFFFAOYSA-M
norman_susdat_id: NS00079005
smiles: CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCC[N+](C)(C)C
inchi:
InChI=1/C19H42N.C18H36O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-19H2,1-4H3;2-17H2,1H3,(H,19,20)/q+1;/p-1


name: Sabadine
cas: 124-80-1
formula: C29H47NO8
inchikey: IJZIXCZIZHENJV-ONCBQHFTSA-N
norman_susdat_id: NS00041228
pubchem_cid: 92744
smiles: O=C(OC1CCC2(C)C(CCC3C2CC4(O)C5CN6CC(C)CCC6C(O)(C)C5(O)C(O)CC34O)C1O)C
inchi:
InChI=1/C29H47NO8/c1-15-5-8-22-26(4,34)29(37)21(14-30(22)13-15)28(36)11-19-17(27(28,35)12-23(29)32)6-7-18-24(33)20(38-16(2)31)9-10-25(18,19)3/h15,17-24,32-37H,5-14H2,1-4H3


name: Picrotoxin
cas: 124-87-8
dtxsid: DTXSID7045605
formula: C15H18O7
inchikey: VJKUPQSHOVKBCO-AHMKVGDJSA-N
norman_susdat_id: NS00041393
pubchem_cid: 6473767
smiles: O=C1OC2C3OC(=O)C45OC5CC(O)(C1C2C(=C)C)C34C.O=C1OC2C3OC(=O)C45OC5CC(O)(C1C2C(O)(C)C)C34C
inchi:
InChI=1/C15H18O7.C15H16O6/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9;1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h5-9,18-19H,4H2,1-3H3;6-10,18H,1,4H2,2-3H3


name: Oxycodone hydrochloride
cas: 124-90-3
chebiid: CHEBI:7859
formula: C18H21NO4.ClH
inchikey: MUZQPDBAOYKNLO-RKXJKUSZSA-N
norman_susdat_id: NS00079166
smiles: Cl.COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
inchi:
InChI=1/C18H21NO4.ClH/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10;/h3-4,13,16,21H,5-9H2,1-2H3;1H


name: Triamcinolone
cas: 124-94-7
chebiid: CHEBI:9667
chemspiderid: 29046
dtxsid: DTXSID1040742
formula: C21H27F1O6
inchikey: GFNANZIMVAIWHM-OBYCQNJPSA-N
norman_susdat_id: NS00007956
pubchem_cid: 31307
smiles: C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO
inchi:
InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1


name: Protoveratrine B
cas: 124-97-0
chebiid: CHEBI:8595
chemspiderid: 391284
formula: C41H63N1O15
inchikey: BFLXOMFFVWQPAZ-WLZWUCNJSA-N
norman_susdat_id: NS00005815
pubchem_cid: 442981
inchi:
InChI=1S/C41H63NO15/c1-10-19(3)34(47)56-33-28(46)27-23(17-42-16-18(2)11-12-25(42)38(27,9)50)24-15-39-32(40(24,33)51)30(54-22(6)45)29(53-21(5)44)31-36(39,7)14-13-26(41(31,52)57-39)55-35(48)37(8,49)20(4)43/h18-20,23-33,43,46,49-52H,10-17H2,1-9H3/t18-,19+,20+,23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,36-,37-,38+,39+,40-,41+/m0/s1

smiles:
CC[C@@H](C)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](CN3C[C@@H](C)CC[C@H]3[C@@]2(C)O)[C@@H]2C[C@@]34O[C@@]5(O)[C@@H]([C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3[C@]12O)[C@]4(C)CC[C@@H]5OC(=O)[C@@](C)(O)[C@@H](C)O


name: Cevine
cas: 124-98-1
chebiid: CHEBI:35652
dtxsid: DTXSID40924675
formula: C27H43NO8
inchikey: MZHXYVMEVBEFAL-CXZGUCMRSA-N
norman_susdat_id: NS00041623
pubchem_cid: 16727451
smiles: OC1CCC2(C)C3CCC4C5(O)CC(O)C6(O)C(CN7CC(C)CCC7C6(O)C)C5(O)CC42OC13O
inchi:
InChI=1/C27H43NO8/c1-14-4-7-18-22(3,31)26(34)17(12-28(18)11-14)24(33)13-25-16(23(24,32)10-20(26)30)6-5-15-21(25,2)9-8-19(29)27(15,35)36-25/h14-20,29-35H,4-13H2,1-3H3


name: Scillaren A
cas: 124-99-2
dtxsid: DTXSID00924676
formula: C36H52O13
inchikey: KKOLMSSIDZXPLS-VSQYVSJXSA-N
norman_susdat_id: NS00041397
pubchem_cid: 31310
smiles: O=C1OC=C(C=C1)C2CCC3(O)C4CCC5=CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6O)CCC5(C)C4CCC23C
inchi:
InChI=1/C36H52O13/c1-17-26(39)27(40)29(42)32(46-17)49-31-24(15-37)48-33(30(43)28(31)41)47-20-8-11-34(2)19(14-20)5-6-23-22(34)9-12-35(3)21(10-13-36(23,35)44)18-4-7-25(38)45-16-18/h4,7,14,16-17,20-24,26-33,37,39-44H,5-6,8-13,15H2,1-3H3


name: Estra-1,3,5(10)-trien-17-one, 3-(sulfooxy)-, potassium salt
cas: 1240-04-6
formula: C18H22O5S.K
inchikey: CUQHOFAEIPGLBH-ZFINNJDLSA-N
norman_susdat_id: NS00080837
smiles: [K+].C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(=O)(=O)O)ccc34)[C@@H]1CCC2=O
inchi:
InChI=1/C18H22O5S.K/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22);/q;+1


name: Urea, 1,3-bis(1-naphthyl)-2-thio-
cas: 1240-37-5
chemspiderid: 2298558
dtxsid: DTXSID70154185
formula: C21H16N2S1
inchikey: VFCZSWPNOOGGAJ-UHFFFAOYSA-N
norman_susdat_id: NS00024020
pubchem_cid: 3034003
smiles: S=C(Nc1c2ccccc2ccc1)Nc1c2ccccc2ccc1
inchi:
InChI=1S/C21H16N2S/c24-21(22-19-13-5-9-15-7-1-3-11-17(15)19)23-20-14-6-10-16-8-2-4-12-18(16)20/h1-14H,(H2,22,23,24)


cas: 124053-49-2
dtxsid: DTXSID80746535
formula: C20H20CaF14O4
inchikey: UUXRFZXYYNXEBG-CDEMTMJJSA-L
norman_susdat_id: NS00111611
smiles: [Ca++].CC(C)(C)C([O-])=C/C(=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
name:
Calcium (3E)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate (3Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate (1/1/1)

inchi:
InChI=1S/2C10H11F7O2.Ca/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/b5-4+;5-4-;


name: 2-Ethylhexyl diphenyl phosphate (EHDP)
cas: 1241-94-7
chemspiderid: 14040
dtxsid: DTXSID1025300
formula: C20H27O4P1
inchikey: CGSLYBDCEGBZCG-UHFFFAOYSA-N
norman_susdat_id: NS00010020
pubchem_cid: 14716
smiles: CCCCC(CC)COP(=O)(Oc1ccccc1)Oc1ccccc1
inchi:
InChI=1S/C20H27O4P/c1-3-5-12-18(4-2)17-22-25(21,23-19-13-8-6-9-14-19)24-20-15-10-7-11-16-20/h6-11,13-16,18H,3-5,12,17H2,1-2H3


name: tetraammonium hexamolybdate
cas: 12411-64-2
dtxsid: DTXSID40872768
formula: H16Mo8N4O26
inchikey: UZWYXNLRGMRHEW-UHFFFAOYSA-R
norman_susdat_id: NS00112695
inchi:
InChI=1S/8Mo.4H3N.26O/h;;;;;;;;4*1H3;;;;;;;;;;;;;;;;;;;;;;;;;;/q6*+2;2*+4;;;;;;;;;;;;;;;;;;;12*-2/p+4

smiles:
[NH4+].[NH4+].[NH4+].[NH4+].O=[Mo++]123(=O)[O--][Mo++]45(=O)(=O)[O--]6[Mo++]78(=O)(=O)[O--][Mo++]9%10(=O)(=O)[O--][Mo++]%11%12(=O)(=O)[O--]%13[Mo++]%14(=O)(=O)([O--]1)[O--]%11[Mo+4]1(=O)([O--]9)([O--]47)[O--]25%14[Mo+4]6%13(=O)([O--]3)[O--]8%10%121


name: Formamide, N,N'-1,6-hexanediylbis[N-(2,2,6,6-tetramethyl-4-piperidinyl)-
cas: 124172-53-8
chemspiderid: 10607605
dtxsid: DTXSID9073094
formula: C26H50N4O2
inchikey: UONLDZHKYCFZRW-UHFFFAOYSA-N
norman_susdat_id: NS00005745
pubchem_cid: 14419064
smiles: CC1(C)CC(CC(C)(C)N1)N(CCCCCCN(C=O)C1CC(C)(C)NC(C)(C)C1)C=O
inchi:
InChI=1S/C26H50N4O2/c1-23(2)15-21(16-24(3,4)27-23)29(19-31)13-11-9-10-12-14-30(20-32)22-17-25(5,6)28-26(7,8)18-22/h19-22,27-28H,9-18H2,1-8H3


name: (4-fluorophenyl)(4-((5-methyl-1h-pyrazol-3-yl)amino)quinazolin-2-yl)methanol
cas: 1241914-87-3
formula: C19H16FN5O
inchikey: DCRWIATZWHLIPN-QGZVFWFLSA-N
norman_susdat_id: NS00073050
pubchem_cid: 56833309
smiles: Cc1cc(Nc2nc([C@H](O)c3ccc(F)cc3)nc3ccccc23)n[nH]1
inchi:
InChI=1S/C19H16FN5O/c1-11-10-16(25-24-11)22-18-14-4-2-3-5-15(14)21-19(23-18)17(26)12-6-8-13(20)9-7-12/h2-10,17,26H,1H3,(H2,21,22,23,24,25)/t17-/m1/s1


name: N,N'-(Methylenedi-1,4-phenylene)bis(perfluorobutanamide)
cas: 124232-75-3
dtxsid: DTXSID00897472
formula: C21H12F14N2O2
inchikey: FMMYORNQKAYREA-UHFFFAOYSA-N
norman_susdat_id: NS00109098
smiles: FC(F)(F)C(F)(F)C(F)(F)C(=O)NC1=CC=C(CC2=CC=C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C=C2)C=C1
inchi:
InChI=1S/C21H12F14N2O2/c22-16(23,18(26,27)20(30,31)32)14(38)36-12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)37-15(39)17(24,25)19(28,29)21(33,34)35/h1-8H,9H2,(H,36,38)(H,37,39)


name: Tetraaluminium decahydroxide sulphate
cas: 12428-64-7
formula: Al4H10O14S
inchi: InChI=1/4Al.H2O4S.10H2O/c;;;;1-5(2,3)4;;;;;;;;;;/h;;;;(H2,1,2,3,4);10*1H2/q4*+3;;;;;;;;;;;/p-12
inchikey: PHWYDKYLWYCEOI-UHFFFAOYSA-B
norman_susdat_id: NS00085279
smiles:
[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[Al+3].[Al+3].[Al+3].[Al+3].[O-]S(=O)(=O)[O-]


name: N-tetradecyl-p-toluenesulphonamide
cas: 1243-66-9
dtxsid: DTXSID60924778
formula: C21H37NO2S
inchikey: IRHWJIHROCGHDY-UHFFFAOYSA-N
norman_susdat_id: NS00044195
pubchem_cid: 71067
smiles: O=S(=O)(NCCCCCCCCCCCCCC)C1=CC=C(C=C1)C
inchi:
InChI=1/C21H37NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-19-22-25(23,24)21-17-15-20(2)16-18-21/h15-18,22H,3-14,19H2,1-2H3


name: Incadronic acid
cas: 124351-85-5
chebiid: CHEBI:135189
dtxsid: DTXSID90154283
formula: C8H19NO6P2
inchikey: LWRDQHOZTAOILO-UHFFFAOYSA-N
norman_susdat_id: NS00068656
pubchem_cid: 3699
smiles: O=P(O)(O)C(NC1CCCCCC1)P(=O)(O)O
inchi:
InChI=1S/C8H19NO6P2/c10-16(11,12)8(17(13,14)15)9-7-5-3-1-2-4-6-7/h7-9H,1-6H2,(H2,10,11,12)(H2,13,14,15)


name: (S)-4-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-one
cas: 124379-29-9
chemspiderid: 1216375
formula: C16H12Cl2O1
inchikey: JGMBHJNMQVKDMW-NSHDSACASA-N
norman_susdat_id: NS00006218
pubchem_cid: 1474501
smiles: Clc1ccc(cc1Cl)[C@@H]1CCC(=O)c2ccccc12
inchi:
InChI=1S/C16H12Cl2O/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11H,6,8H2/t11-/m0/s1


name: 1,3-Bis(tridecafluorohexyl)benzene
cas: 124389-29-3
dtxsid: DTXSID90895760
formula: C18H4F26
inchikey: PJIMUKRRXVIXOA-UHFFFAOYSA-N
norman_susdat_id: NS00112121
smiles: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1cccc(c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C18H4F26/c19-7(20,9(23,24)11(27,28)13(31,32)15(35,36)17(39,40)41)5-2-1-3-6(4-5)8(21,22)10(25,26)12(29,30)14(33,34)16(37,38)18(42,43)44/h1-4H


name: Cannabidiolic acid
cas: 1244-58-2
chebiid: CHEBI:3359
chemspiderid: 141099
dtxsid: DTXSID80154318
formula: C22H30O4
inchikey: WVOLTBSCXRRQFR-DLBZAZTESA-N
norman_susdat_id: NS00017964
pubchem_cid: 160570
smiles: CCCCCC1=CC(=C(C(=C1C(=O)O)O)C2C=C(CCC2C(=C)C)C)O
inchi:
InChI=1S/C22H30O4/c1-5-6-7-8-15-12-18(23)20(21(24)19(15)22(25)26)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,23-24H,2,5-10H2,1,3-4H3,(H,25,26)/t16-,17+/m0/s1


name: 2-[2-[4-[(4-chlorophenyl)phenylmethyl]piperazin-1-yl]ethoxy]ethanol hydrochloride
cas: 1244-76-4
formula: C21H27ClN2O2.ClH
inchikey: IPSVAUIEEPSJRZ-UHFFFAOYSA-N
norman_susdat_id: NS00081199
smiles: Cl.OCCOCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3
inchi:
InChI=1/C21H27ClN2O2.ClH/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25;/h1-9,21,25H,10-17H2;1H


name: (Perfluorohexadecyl)hexadecene
cas: 1244062-14-3
chemspiderid: NA
formula: C32H31F33
inchikey: RNUFZQIMZNISDJ-FOCLMDBBSA-N
norman_susdat_id: NS00011300
pubchem_cid: 101549661
inchi:
InChI=1S/C32H31F33/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(33,34)18(35,36)19(37,38)20(39,40)21(41,42)22(43,44)23(45,46)24(47,48)25(49,50)26(51,52)27(53,54)28(55,56)29(57,58)30(59,60)31(61,62)32(63,64)65/h15-16H,2-14H2,1H3/b16-15+

smiles:
FC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C=C/CCCCCCCCCCCCCC[H])(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: (Perfluorohexyl)hexadecene
cas: 1244062-15-4
chemspiderid: 32078173
formula: C22H31F13
inchikey: QUYYHUUEEGLAJK-FOCLMDBBSA-N
norman_susdat_id: NS00011298
pubchem_cid: 98453326
smiles: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C=C/CCCCCCCCCCCCCC[H]
inchi:
InChI=1S/C22H31F13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(23,24)18(25,26)19(27,28)20(29,30)21(31,32)22(33,34)35/h15-16H,2-14H2,1H3/b16-15+


name: (Perfluorooctyl)hexadecene
cas: 1244062-16-5
chemspiderid: 32078171
formula: C24H31F17
inchikey: RCYQBTCBMWWCTR-FOCLMDBBSA-N
norman_susdat_id: NS00011299
pubchem_cid: 99648794
smiles: FC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C=C/CCCCCCCCCCCCCC[H])(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C24H31F17/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(25,26)18(27,28)19(29,30)20(31,32)21(33,34)22(35,36)23(37,38)24(39,40)41/h15-16H,2-14H2,1H3/b16-15+


name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluorotetradecane
cas: 1244062-17-6
dtxsid: DTXSID00895276
formula: C14H9F21
inchikey: YSLCLCFQFQCLPG-UHFFFAOYSA-N
norman_susdat_id: NS00108957
smiles: CCCCC(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/C14H9F21/c1-2-3-4-5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)12(29,30)13(31,32)14(33,34)35/h2-4H2,1H3


name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluorohexacos-11-ene
cas: 1244062-18-7
dtxsid: DTXSID00895574
formula: C26H31F21
inchikey: VUFRWFCKWJGTIS-UHFFFAOYSA-N
norman_susdat_id: NS00108985
smiles: CCCCCCCCCCCCCCC=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
inchi:
InChI=1S/C26H31F21/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)23(39,40)24(41,42)25(43,44)26(45,46)47/h15-16H,2-14H2,1H3


name: Pirodavir
cas: 124436-59-5
dtxsid: DTXSID00869699
formula: C21H27N3O3
inchikey: KCHIOGFOPPOUJC-UHFFFAOYSA-N
norman_susdat_id: NS00068304
pubchem_cid: 71345
smiles: CCOC(=O)c1ccc(OCCC2CCN(c3ccc(C)nn3)CC2)cc1
inchi:
InChI=1S/C21H27N3O3/c1-3-26-21(25)18-5-7-19(8-6-18)27-15-12-17-10-13-24(14-11-17)20-9-4-16(2)22-23-20/h4-9,17H,3,10-15H2,1-2H3


name: R 78206
cas: 124436-97-1
dtxsid: DTXSID20154377
formula: C22H29N3O3
inchikey: UEIUDEUUVLYRFV-UHFFFAOYSA-N
norman_susdat_id: NS00069201
pubchem_cid: 130188
smiles: CCOC(=O)c1ccc(OCCCC2CCN(c3ccc(C)nn3)CC2)cc1
inchi:
InChI=1S/C22H29N3O3/c1-3-27-22(26)19-7-9-20(10-8-19)28-16-4-5-18-12-14-25(15-13-18)21-11-6-17(2)23-24-21/h6-11,18H,3-5,12-16H2,1-2H3


name: N,N-Dibutyl-N-methylbutan-1-aminium nonafluorobutane-1-sulfonate
cas: 124472-66-8
dtxsid: DTXSID00895610
formula: C17H30F9NO3S
inchikey: PNUCNEMEVBKDJF-UHFFFAOYSA-M
norman_susdat_id: NS00108989
smiles: CCCC[N+](C)(CCCC)CCCC.[O-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C13H30N.C4HF9O3S/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h5-13H2,1-4H3;(H,14,15,16)/q+1;/p-1


name: N,N-Dibutyl-N-methylbutan-1-aminium heptadecafluorooctane-1-sulfonate
cas: 124472-68-0
dtxsid: DTXSID70895920
formula: C21H30F17NO3S
inchikey: CJSGEKUVJQCSRO-UHFFFAOYSA-M
norman_susdat_id: NS00111437
smiles: CCCC[N+](C)(CCCC)CCCC.[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/C13H30N.C8HF17O3S/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;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/h5-13H2,1-4H3;(H,26,27,28)/q+1;/p-1


name: [2,2'-Biquinoline]-4,4'-dicarboxylic acid
cas: 1245-13-2
chemspiderid: 64223
dtxsid: DTXSID8061638
formula: C20H12N2O4
inchikey: AFYNADDZULBEJA-UHFFFAOYSA-N
norman_susdat_id: NS00024021
pubchem_cid: 71068
smiles: OC(=O)c1c2ccccc2nc(c1)c1cc(C(=O)O)c2ccccc2n1
inchi:
InChI=1S/C20H12N2O4/c23-19(24)13-9-17(21-15-7-3-1-5-11(13)15)18-10-14(20(25)26)12-6-2-4-8-16(12)22-18/h1-10H,(H,23,24)(H,25,26)


name: 2-(3,4-dimethoxyphenyl)-5-hydroxy-3,7-dimethoxy-4-benzopyrone
cas: 1245-15-4
chebiid: CHEBI:144861
dtxsid: DTXSID60924839
formula: C19H18O7
inchikey: HHGPYJLEJGNWJA-UHFFFAOYSA-N
norman_susdat_id: NS00044870
pubchem_cid: 5352005
smiles: O=C1C(OC)=C(OC=2C=C(OC)C=C(O)C12)C=3C=CC(OC)=C(OC)C3
inchi:
InChI=1/C19H18O7/c1-22-11-8-12(20)16-15(9-11)26-18(19(25-4)17(16)21)10-5-6-13(23-2)14(7-10)24-3/h5-9,20H,1-4H3


name: Propicillin potassium
cas: 1245-44-9
chebiid: CHEBI:32062
formula: C18H22N2O5S.K
inchikey: ULBKMFLWMIGVOJ-CFXUUZMDSA-M
norman_susdat_id: NS00081209
smiles: [K+].CCC(Oc1ccccc1)C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)[O-]
inchi:
InChI=1/C18H22N2O5S.K/c1-4-11(25-10-8-6-5-7-9-10)14(21)19-12-15(22)20-13(17(23)24)18(2,3)26-16(12)20;/h5-9,11-13,16H,4H2,1-3H3,(H,19,21)(H,23,24);/q;+1/p-1


cas: 1245526-82-2
chemspiderid: 9676931
dtxsid: DTXSID80677390
formula: C20H20F4N2O2
inchikey: JFUAWXPBHXKZGA-UHFFFAOYSA-N
norman_susdat_id: NS00040673
pubchem_cid: 46937290
smiles: CC(C)(CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(F)ccc1O
name:
4-Fluoro-2-{(4R)-5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl}phenol

inchi:
InChI=1S/C20H20F4N2O2/c1-18(2,15-8-13(21)3-4-17(15)27)11-19(28,20(22,23)24)9-14-7-12-5-6-25-10-16(12)26-14/h3-8,10,26-28H,9,11H2,1-2H3


name: Direct blue 301
cas: 124605-82-9
chemspiderid: NA
formula: C33H26N8O14S4
inchikey: DLNIVGKCMNJVJK-VVOGLQFISA-J
norman_susdat_id: NS00019425
pubchem_cid: NA
inchi:
InChI=1S/C33H26N8O14S4/c1-15-8-20(6-7-25(15)39-41-31-27(59(53,54)55)12-17-10-22(57(47,48)49)14-24(35)29(17)33(31)43)38-36-18-2-4-19(5-3-18)37-40-30-26(58(50,51)52)11-16-9-21(56(44,45)46)13-23(34)28(16)32(30)42/h2-14,37,39H,34-35H2,1H3,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)/b38-36+,40-30+,41-31-

smiles:
[Li+].[Li+].[Li+].[Li+].CC1=C(C=CC(=C1)N=NC2=CC=C(C=C2)NN=C3C(=CC4=CC(=CC(=C4C3=O)N)S(=O)(=O)[O-])S(=O)(=O)[O-])NN=C5C(=CC6=CC(=CC(=C6C5=O)N)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na].[Na].[Na].[Na].[Na].[Na].[Na].[Na].[Na].[Na].[Na].[Na].[Na].[Na].[Na].[Na]


name: 5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid
cas: 124629-74-9
chebiid: CHEBI:15647
dtxsid: DTXSID40860923
formula: C20H32O4
inchikey: VNYSSYRCGWBHLG-AMOLWHMGSA-N
norman_susdat_id: NS00069903
pubchem_cid: 5280492
smiles: CCCCC/C=CC[C@@H](O)/C=C/C=C/C=C[C@@H](O)CCCC(=O)O
inchi:
InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1


name: Praziquantel
cas: 1246343-36-1
dtxsid: DTXSID80904739
formula: C19H24N2O2
inchikey: FSVJFNAIGNNGKK-KRWDZBQOSA-N
norman_susdat_id: NS00099240
pubchem_cid: 445900
smiles: O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3[C@@H]2C1
inchi:
InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2/t17-/m0/s1


name: Methyl 4-methyl-2-(undec-10-enamido)pentanoate
cas: 1246371-29-8
formula: C18H33NO3
inchikey: ICMAWHHKHYZNDA-INIZCTEOSA-N
norman_susdat_id: NS00073598
pubchem_cid: 56843908
smiles: C=CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)OC
inchi:
InChI=1S/C18H33NO3/c1-5-6-7-8-9-10-11-12-13-17(20)19-16(14-15(2)3)18(21)22-4/h5,15-16H,1,6-14H2,2-4H3,(H,19,20)/t16-/m0/s1


name: 5-[8-Methyl-2-(morpholin-4-yl)-9-(propan-2-yl)-9H-purin-6-yl]pyrimidin-2-amine
cas: 1246560-33-7
dtxsid: DTXSID10677328
formula: C17H22N8O
inchikey: QYBGBLQCOOISAR-UHFFFAOYSA-N
norman_susdat_id: NS00073089
smiles: Cc1nc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc2n1C(C)C
inchi:
InChI=1S/C17H22N8O/c1-10(2)25-11(3)21-14-13(12-8-19-16(18)20-9-12)22-17(23-15(14)25)24-4-6-26-7-5-24/h8-10H,4-7H2,1-3H3,(H2,18,19,20)


cas: 1246610-75-2
inchikey: WIXFPWNBCBVIFA-XFULWGLBSA-N
norman_susdat_id: NS00078106
smiles: Cl.N[C@H]1CN(CCC1)C1=CC(N(C(N1CC1=C(C#N)C=CC=C1)=O)C)=O
name:
2-({6-[(3R)-3-Aminopiperidin-1-yl]-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl}methyl)benzonitrile hydrochloride (1:1)


name: Losmapimod
cas: 1246654-84-1
chebiid: CHEBI:131167
dtxsid: DTXSID30974109
formula: C22H26FN3O2
inchikey: KKYABQBFGDZVNQ-UHFFFAOYSA-N
norman_susdat_id: NS00072158
pubchem_cid: 11552706
smiles: Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)C)cn1
inchi:
InChI=1S/C22H26FN3O2/c1-13-17(9-15(10-18(13)23)21(28)26-16-6-7-16)19-8-5-14(11-24-19)20(27)25-12-22(2,3)4/h5,8-11,16H,6-7,12H2,1-4H3,(H,25,27)(H,26,28)


name: Dehydroxy Ractopamine
cas: 1246816-72-7
chemspiderid: 32699025
formula: C18H23N1O2
inchikey: SIPCJKBZUBDKLP-UHFFFAOYSA-N
norman_susdat_id: NS00040612
pubchem_cid: 61238014
smiles: CC(CCc1ccc(O)cc1)NCCc1ccc(O)cc1
inchi:
InChI=1S/C18H23NO2/c1-14(2-3-15-4-8-17(20)9-5-15)19-13-12-16-6-10-18(21)11-7-16/h4-11,14,19-21H,2-3,12-13H2,1H3


name: 17-hydroxy-3-oxocarda-4,20(22)-dienolide
cas: 1247-04-7
dtxsid: DTXSID90924908
formula: C23H30O4
inchikey: MATMECYAPCZDQE-AMHUQJERSA-N
norman_susdat_id: NS00044871
pubchem_cid: NA
smiles: O=C1OCC(=C1)C2(O)CCC3C4CCC5=CC(=O)CCC5(C)C4CCC32C
inchi:
InChI=1/C23H30O4/c1-21-8-5-16(24)11-14(21)3-4-17-18(21)6-9-22(2)19(17)7-10-23(22,26)15-12-20(25)27-13-15/h11-12,17-19,26H,3-10,13H2,1-2H3


name: Diphenoxydiphenylsilane
cas: 1247-19-4
dtxsid: DTXSID90154465
formula: C24H20O2Si
inchikey: YLDKQPMORVEBRU-UHFFFAOYSA-N
norman_susdat_id: NS00044923
pubchem_cid: 102045
smiles: O(C=1C=CC=CC1)[Si](OC=2C=CC=CC2)(C=3C=CC=CC3)C=4C=CC=CC4
inchi:
InChI=1/C24H20O2Si/c1-5-13-21(14-6-1)25-27(23-17-9-3-10-18-23,24-19-11-4-12-20-24)26-22-15-7-2-8-16-22/h1-20H


name: 3,16a-dihydroxyestra-1,3,5(10)-trien-17-one 3,16-diacetate
cas: 1247-71-8
chebiid: CHEBI:135562
dtxsid: DTXSID50878610
formula: C22H26O5
inchikey: QZQSENRWYLQIPC-JPVHLGFFSA-N
norman_susdat_id: NS00044924
pubchem_cid: 102046
smiles: O=C(OC1=CC=C2C(=C1)CCC3C2CCC4(C(=O)C(OC(=O)C)CC34)C)C
inchi:
InChI=1/C22H26O5/c1-12(23)26-15-5-7-16-14(10-15)4-6-18-17(16)8-9-22(3)19(18)11-20(21(22)25)27-13(2)24/h5,7,10,17-20H,4,6,8-9,11H2,1-3H3


cas: 1247119-36-3
inchikey: QZLDJULECASEHV-UHFFFAOYSA-N
norman_susdat_id: NS00078109
smiles: OC(=O)C(O)=O.CCOC(=O)C(CCN1CCOCC1)NC(=O)N(C)Cc1csc(n1)C(C)C
name:
Ethyl (2S)-2-({[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)carbamoyl}amino)-4-(morpholin-4-yl)butanoate ethanedioate (1:1)


name: 2,6-Di(butan-2-yl)-4-[2-(3,4-dichlorophenyl)hydrazinylidene]cyclohexa-2,5-dien-1-one
cas: 124719-26-2
chemspiderid: 57494940
dtxsid: DTXSID40721409
formula: C20H24Cl2N2O1
inchikey: VGANZMWYFSFZLA-UHFFFAOYSA-N
norman_susdat_id: NS00021579
pubchem_cid: 57347244
smiles: CCC(C)C1=CC(C=C(C(C)CC)C1=O)=NNC1=CC(Cl)=C(Cl)C=C1
inchi:
InChI=1S/C20H24Cl2N2O/c1-5-12(3)16-9-15(10-17(20(16)25)13(4)6-2)24-23-14-7-8-18(21)19(22)11-14/h7-13,23H,5-6H2,1-4H3/t12-,13-/m1/s1


name: 5-[4'-(Bromomethyl)[1,1'-biphenyl]-2-yl]-1-(triphenylmethyl)-1H-tetrazole
cas: 124750-51-2
chemspiderid: 8229021
dtxsid: DTXSID80434768
formula: C33H25Br1N4
inchikey: ZTFVTXDWDFIQEU-UHFFFAOYSA-N
norman_susdat_id: NS00004998
pubchem_cid: 10053461
smiles: BrCc1ccc(cc1)-c1ccccc1-c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1
inchi:
InChI=1S/C33H25BrN4/c34-24-25-20-22-26(23-21-25)30-18-10-11-19-31(30)32-35-36-37-38(32)33(27-12-4-1-5-13-27,28-14-6-2-7-15-28)29-16-8-3-9-17-29/h1-23H,24H2


name: Losartan carboxylic acid
cas: 124750-92-1
chebiid: CHEBI:74125
chemspiderid: 97264
dtxsid: DTXSID80154474
formula: C22H21Cl1N6O2
inchikey: ZEUXAIYYDDCIRX-UHFFFAOYSA-N
norman_susdat_id: NS00004648
pubchem_cid: 108185
smiles: CCCCc1nc(Cl)c(C(O)=O)n1Cc1ccc(cc1)-c1ccccc1-c1nn[nH]n1
inchi:
InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28)


name: Losartan potassium
cas: 124750-99-8
dtxsid: DTXSID3044209
formula: C22H22ClKN6O
inchikey: OXCMYAYHXIHQOA-UHFFFAOYSA-N
norman_susdat_id: NS00076270
smiles: [K+].CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=N[N-]1
inchi:
InChI=1S/C22H22ClN6O.K/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22;/h4-7,9-12,30H,2-3,8,13-14H2,1H3;/q-1;+1


name: CAPROYL SPHINGOSINE
cas: 124753-97-5
chemspiderid: 4715720
formula: C24H47N1O3
inchikey: NPRJSFWNFTXXQC-VHEBQXMUSA-N
norman_susdat_id: NS00013430
pubchem_cid: 5830687
smiles: CCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCC
inchi:
InChI=1S/C24H47NO3/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19-23(27)22(21-26)25-24(28)20-17-6-4-2/h18-19,22-23,26-27H,3-17,20-21H2,1-2H3,(H,25,28)/b19-18+


name: 4-{(E)-[1-(anilinocarbonyl)-2-oxopropyl]diazenyl}benzoic acid
cas: 124772-04-9
chemspiderid: 23349433
formula: C17H15N3O4
inchikey: BWKJXBKXGCGSPT-UHFFFAOYSA-N
norman_susdat_id: NS00009924
pubchem_cid: 87187557
smiles: CC(=O)C(N=Nc1ccc(cc1)C(O)=O)C(=O)Nc1ccccc1
inchi:
InChI=1S/C17H15N3O4/c1-11(21)15(16(22)18-13-5-3-2-4-6-13)20-19-14-9-7-12(8-10-14)17(23)24/h2-10,15H,1H3,(H,18,22)(H,23,24)


name: Sodium 2-[(2-hydroxynaphthyl)azo]naphthalenesulphonate
cas: 1248-18-6
formula: C20H14N2O4S.Na
inchikey: VVNRQZDDMYBBJY-UHFFFAOYSA-M
norman_susdat_id: NS00081474
smiles: [Na+].[O-]S(=O)(=O)c3c4ccccc4ccc3N=Nc1c2ccccc2ccc1O
inchi:
InChI=1/C20H14N2O4S.Na/c23-18-12-10-13-5-1-3-7-15(13)19(18)22-21-17-11-9-14-6-2-4-8-16(14)20(17)27(24,25)26;/h1-12,23H,(H,24,25,26);/q;+1/p-1


name: Pitofenone hydrochloride
cas: 1248-42-6
chemspiderid: 108095
dtxsid: DTXSID7046461
formula: C22H25N1O4
inchikey: ZRFIFDFEDPJBII-UHFFFAOYSA-N
norman_susdat_id: NS00021580
pubchem_cid: 91981202
smiles: [Cl-].COC(=O)c1ccccc1C(=O)c1ccc(OCCN2CCCCC2)cc1.[H+]
inchi:
InChI=1S/C22H25NO4/c1-26-22(25)20-8-4-3-7-19(20)21(24)17-9-11-18(12-10-17)27-16-15-23-13-5-2-6-14-23/h3-4,7-12H,2,5-6,13-16H2,1H3


name: Benzyl octyl phthalate
cas: 1248-43-7
dtxsid: DTXSID00873993
formula: C23H28O4
inchikey: WHHSHXMIKFVAEK-UHFFFAOYSA-N
norman_susdat_id: NS00044925
pubchem_cid: 102047
smiles: O=C(OCC=1C=CC=CC1)C=2C=CC=CC2C(=O)OCCCCCCCC
inchi:
InChI=1/C23H28O4/c1-2-3-4-5-6-12-17-26-22(24)20-15-10-11-16-21(20)23(25)27-18-19-13-8-7-9-14-19/h7-11,13-16H,2-6,12,17-18H2,1H3


name: 2-(1,1'-Biphenyl)-4-yl-5-(1-naphthyl)-1,3,4-oxadiazole
cas: 1248-45-9
chemspiderid: 92186
dtxsid: DTXSID10154487
formula: C24H16N2O1
inchikey: OOGWPGBDXYDANB-UHFFFAOYSA-N
norman_susdat_id: NS00024022
pubchem_cid: 102048
smiles: o1c(nnc1c1c2ccccc2ccc1)c1ccc(cc1)c1ccccc1
inchi:
InChI=1S/C24H16N2O/c1-2-7-17(8-3-1)18-13-15-20(16-14-18)23-25-26-24(27-23)22-12-6-10-19-9-4-5-11-21(19)22/h1-16H


name: Valacyclovir
cas: 124832-26-4
chebiid: CHEBI:35854
chemspiderid: 54770
dtxsid: DTXSID1023732
formula: C13H20N6O4
inchikey: HDOVUKNUBWVHOX-QMMMGPOBSA-N
norman_susdat_id: NS00009305
pubchem_cid: 60773
smiles: CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(O)nc(=N)[nH]c12
inchi:
InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1


name: 2-[(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)methoxy]ethyl N-[(benzyloxy)carbonyl]-L-valinate
cas: 124832-31-1
chemspiderid: 8109475
formula: C21H26N6O6
inchikey: ZQSUAJRZJTUOEA-UHFFFAOYSA-N
norman_susdat_id: NS00007575
pubchem_cid: 20755821
smiles: CC(C)C(NC(=O)OCc1ccccc1)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O
inchi:
InChI=1S/C21H26N6O6/c1-13(2)15(24-21(30)33-10-14-6-4-3-5-7-14)19(29)32-9-8-31-12-27-11-23-16-17(27)25-20(22)26-18(16)28/h3-7,11,13,15H,8-10,12H2,1-2H3,(H,24,30)(H3,22,25,26,28)


name: Nadifloxacin
cas: 124858-35-1
chebiid: CHEBI:31889
chemspiderid: 4257
dtxsid: DTXSID5046483
formula: C19H21F1N2O4
inchikey: JYJTVFIEFKZWCJ-UHFFFAOYSA-N
norman_susdat_id: NS00002824
pubchem_cid: 4410
smiles: CC1CCc2c(N3CCC(O)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O
inchi:
InChI=1S/C19H21FN2O4/c1-10-2-3-12-16-13(18(24)14(19(25)26)9-22(10)16)8-15(20)17(12)21-6-4-11(23)5-7-21/h8-11,23H,2-7H2,1H3,(H,25,26)


name: Methyl lithocholate
cas: 1249-75-8
formula: C25H42O3
inchikey: YXZVCZUDUJEPPK-ULCLHEGSSA-N
norman_susdat_id: NS00044872
pubchem_cid: 92880
smiles: O=C(OC)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C
inchi:
InChI=1/C25H42O3/c1-16(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h16-22,26H,5-15H2,1-4H3


name: Cholest-5-ene-3ß-thiol
cas: 1249-81-6
dtxsid: DTXSID80883671
formula: C27H46S
inchikey: QGVQZRDQPDLHHV-DPAQBDIFSA-N
norman_susdat_id: NS00044873
pubchem_cid: 65075
smiles: SC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1
inchi:
InChI=1/C27H46S/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/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3


name: 10H-Phenothiazine-3,7-diamine, 10-benzoyl-N,N,N',N'-tetramethyl-
cas: 1249-97-4
chemspiderid: 85696
dtxsid: DTXSID3061639
formula: C23H23N3O1S1
inchikey: ZKURGBYDCVNWKH-UHFFFAOYSA-N
norman_susdat_id: NS00024023
pubchem_cid: 94975
smiles: CN(C)c1cc2c(cc1)N(C(=O)c1ccccc1)c1ccc(cc1S2)N(C)C
inchi:
InChI=1S/C23H23N3OS/c1-24(2)17-10-12-19-21(14-17)28-22-15-18(25(3)4)11-13-20(22)26(19)23(27)16-8-6-5-7-9-16/h5-15H,1-4H3


name: (9E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoroicos-9-ene
cas: 124921-25-1
dtxsid: DTXSID60896683
formula: C20H23F17
inchikey: ZFYUUPVIDOJWAX-VAWYXSNFSA-N
norman_susdat_id: NS00111150
smiles: CCCCCCCCCCC=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/C20H23F17/c1-2-3-4-5-6-7-8-9-10-11-12-13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h11-12H,2-10H2,1H3/b12-11+


name: Tolterodine
cas: 124937-51-5
chemspiderid: 54771
dtxsid: DTXSID3023687
formula: C22H31N1O1
inchikey: OOGJQPCLVADCPB-FQEVSTJZSA-N
norman_susdat_id: NS00006754
pubchem_cid: 60774
smiles: CC(C)N(CC[C@@H](c1ccccc1)c1cc(C)ccc1O)C(C)C
inchi:
InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m0/s1


name: Prednisolone 21-(disodium phosphate)
cas: 125-02-0
formula: C21H29O8P.2Na
inchikey: VJZLQIPZNBPASX-UHFFFAOYSA-L
norman_susdat_id: NS00079176
smiles: CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C1CCC2(O)C(=O)COP(=O)(O[Na])O[Na]
inchi:
InChI=1/C21H29O8P.2Na/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19;;/h5,7,9,14-16,18,23,25H,3-4,6,8,10-11H2,1-2H3,(H2,26,27,28);;/q;2*+1/p-2/rC21H27Na2O8P/c1-19-7-5-13(24)9-12(19)3-4-14-15-6-8-21(27,20(15,2)10-16(25)18(14)19)17(26)11-29-32(28,30-22)31-23/h5,7,9,14-16,18,25,27H,3-4,6,8,10-11H2,1-2H3


name: Hydrocortamate hydrochloride
cas: 125-03-1
chebiid: CHEBI:50854
formula: C27H41NO6.ClH
inchikey: AKQNAIYKSALPKV-OYHXESGYSA-N
norman_susdat_id: NS00079172
smiles: Cl.CCN(CC)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C
inchi:
InChI=1/C27H41NO6.ClH/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4;/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3;1H


name: Hydrocortisone 21-(sodium succinate)
cas: 125-04-2
formula: C25H34O8.Na
inchikey: HHZQLQREDATOBM-UHFFFAOYSA-M
norman_susdat_id: NS00079177
smiles: CC12CCC(=O)C=C1CCC3C4CCC(O)(C(=O)COC(=O)CCC(=O)O[Na])C4(C)CC(O)C23
inchi:
InChI=1/C25H34O8.Na/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30;/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30);/q;+1/p-1


name: Prednisone 21-acetate
cas: 125-10-0
chebiid: CHEBI:34655
chemspiderid: 82567
dtxsid: DTXSID20154539
formula: C23H28O6
inchikey: MOVRKLZUVNCBIP-RFZYENFJSA-N
norman_susdat_id: NS00024024
pubchem_cid: 91438
smiles: CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]12C
inchi:
InChI=1S/C23H28O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-17,20,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1


name: Oxyphenisatin
cas: 125-13-3
chebiid: CHEBI:135358
chemspiderid: 29053
dtxsid: DTXSID5044528
formula: C20H15N1O3
inchikey: SJDACOMXKWHBOW-UHFFFAOYSA-N
norman_susdat_id: NS00005188
pubchem_cid: 31315
smiles: Oc1ccc(cc1)C1(C(=O)Nc2ccccc12)c1ccc(O)cc1
inchi:
InChI=1S/C20H15NO3/c22-15-9-5-13(6-10-15)20(14-7-11-16(23)12-8-14)17-3-1-2-4-18(17)21-19(20)24/h1-12,22-23H,(H,21,24)


name: Thymolphthalein
cas: 125-20-2
chemspiderid: 29054
dtxsid: DTXSID2051633
formula: C28H30O4
inchikey: LDKDGDIWEUUXSH-UHFFFAOYSA-N
norman_susdat_id: NS00015117
pubchem_cid: 31316
smiles: CC1=CC(=C(C=C1C2(C3=CC=CC=C3C(=O)O2)C4=CC(=C(C=C4C)O)C(C)C)C(C)C)O
inchi:
InChI=1S/C28H30O4/c1-15(2)20-13-23(17(5)11-25(20)29)28(22-10-8-7-9-19(22)27(31)32-28)24-14-21(16(3)4)26(30)12-18(24)6/h7-16,29-30H,1-6H3


cas: 125-24-6
chebiid: CHEBI:169477
chemspiderid: 204595
formula: C34H36N2O6
inchikey: FOJYFDFNGPRXDR-UHFFFAOYSA-N
norman_susdat_id: NS00004367
pubchem_cid: 234570
smiles: CN1CCC23C4Oc5c2c(CC1C3C=CC4O)cc(c5O)-c1cc2CC3C4C=CC(O)C5Oc(c2C45CCN3C)c1O
name:
7.7.8.8-Tetradehydro-4.5alpha:4.5alpha-diepoxy-17.17-dimethyl-2.2-bimorphimanyl-3.3.6alpha,6alpha-tetrol

inchi:
InChI=1S/C34H36N2O6/c1-35-9-7-33-19-3-5-23(37)31(33)41-29-25(33)15(13-21(19)35)11-17(27(29)39)18-12-16-14-22-20-4-6-24(38)32-34(20,8-10-36(22)2)26(16)30(42-32)28(18)40/h3-6,11-12,19-24,31-32,37-40H,7-10,13-14H2,1-2H3


name: Codeine hydrobromide
cas: 125-25-7
formula: C18H21NO3.BrH
inchikey: XOXNTPXYPCJBHI-FFHNEAJVSA-N
norman_susdat_id: NS00079173
smiles: Br.COc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2[C@]45CCN3C
inchi:
InChI=1/C18H21NO3.BrH/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,7-9H2,1-2H3;1H


name: Codeine hydroiodide
cas: 125-26-8
formula: C18H21NO3.HI
inchikey: ASZDJFVRFISIKK-FFHNEAJVSA-N
norman_susdat_id: NS00079179
smiles: I.COc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2[C@]45CCN3C
inchi:
InChI=1/C18H21NO3.HI/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,7-9H2,1-2H3;1H


name: Dihydrocodeine
cas: 125-28-0
chebiid: CHEBI:135276
chemspiderid: 4447600
dtxsid: DTXSID5022936
formula: C18H23N1O3
inchikey: RBOXVHNMENFORY-DNJOTXNNSA-N
norman_susdat_id: NS00009704
pubchem_cid: 5284543
smiles: COc1ccc2C[C@@H]3[C@@H]4CC[C@H](O)[C@@H]5Oc1c2[C@]45CCN3C
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: Hydrocodone
cas: 125-29-1
chemspiderid: 16787664
dtxsid: DTXSID8023131
formula: C18H21N1O3
inchikey: LLPOLZWFYMWNKH-BMEPFDOTSA-N
norman_susdat_id: NS00009201
pubchem_cid: 22258
smiles: COc1ccc2C[C@H]3[C@@H]4CCC(=O)[C@@H]5Oc1c2[C@]45CCN3C
inchi:
InChI=1S/C18H21NO3/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/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12-,17-,18-/m0/s1


name: p-Xylenol blue
cas: 125-31-5
chemspiderid: 60516
dtxsid: DTXSID8026303
formula: C23H22O5S1
inchikey: MGUKYHHAGPFJMC-UHFFFAOYSA-N
norman_susdat_id: NS00024026
pubchem_cid: 67172
smiles: Cc1cc(c(C)cc1O)C1(OS(=O)(=O)c2c1cccc2)c1c(C)cc(O)c(C)c1
inchi:
InChI=1S/C23H22O5S/c1-13-11-20(24)15(3)9-18(13)23(19-10-16(4)21(25)12-14(19)2)17-7-5-6-8-22(17)29(26,27)28-23/h5-12,24-25H,1-4H3


name: Vinbarbital
cas: 125-42-8
chemspiderid: 4447681
dtxsid: DTXSID1023738
formula: C11H16N2O3
inchikey: RAFOHKSPUDGZPR-VOTSOKGWSA-N
norman_susdat_id: NS00003150
pubchem_cid: 5284636
smiles: CCC=C(/C)C1(CC)C(=O)NC(=O)NC1=O
inchi:
InChI=1S/C11H16N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h6H,4-5H2,1-3H3,(H2,12,13,14,15,16)/b7-6+


name: Usnic acid
cas: 125-46-2
chebiid: CHEBI:2264
chemspiderid: 5444
dtxsid: DTXSID0040123
formula: C18H16O7
inchikey: CUCUKLJLRRAKFN-UHFFFAOYSA-N
norman_susdat_id: NS00004156
pubchem_cid: 5646
smiles: CC(=O)C1C(=O)C=C2Oc3c(c(O)c(C)c(O)c3C(C)=O)C2(C)C1=O
inchi:
InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,11,22-23H,1-4H3


name: Pipenzolate bromide
cas: 125-51-9
formula: C22H28NO3.Br
inchikey: XEDCWWFPZMHXCM-UHFFFAOYSA-M
norman_susdat_id: NS00079180
smiles: [Br-].CC[N+]1(C)CCCC(C1)OC(=O)C(O)(c2ccccc2)c3ccccc3
inchi:
InChI=1/C22H28NO3.BrH/c1-3-23(2)16-10-15-20(17-23)26-21(24)22(25,18-11-6-4-7-12-18)19-13-8-5-9-14-19;/h4-9,11-14,20,25H,3,10,15-17H2,1-2H3;1H/q+1;/p-1


name: Oxyphencyclimine hydrochloride
cas: 125-52-0
chebiid: CHEBI:7869
chemspiderid: 59451
dtxsid: DTXSID6045909
formula: C20H28N2O3
inchikey: WXAYTPABEADAAB-UHFFFAOYNA-N
norman_susdat_id: NS00024029
pubchem_cid: NA
smiles: [Cl-].CN1CCCN=C1COC(=O)C(O)(C1CCCCC1)c1ccccc1.[H+]
inchi:
InChI=1S/C20H28N2O3/c1-22-14-8-13-21-18(22)15-25-19(23)20(24,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2,4-5,9-10,17,24H,3,6-8,11-15H2,1H3/t20-/m1/s1


name: Oxyphencyclimine
cas: 125-53-1
chebiid: CHEBI:7868
formula: C20H28N2O3
inchikey: DUDKAZCAISNGQN-UHFFFAOYSA-N
norman_susdat_id: NS00100829
smiles: CN1CCCN=C1COC(=O)C(O)(C2CCCCC2)c3ccccc3
inchi:
InChI=1/C20H28N2O3/c1-22-14-8-13-21-18(22)15-25-19(23)20(24,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2,4-5,9-10,17,24H,3,6-8,11-15H2,1H3


name: fenpiverinium
cas: 125-60-0
chebiid: CHEBI:94773
chemspiderid: 64566
formula: C22H29N2O1
inchikey: QDIYJDPBMZUZEH-UHFFFAOYSA-O
norman_susdat_id: NS00007392
pubchem_cid: 71490
smiles: C[N+]1(CCC(C(N)=O)(c2ccccc2)c2ccccc2)CCCCC1
inchi:
InChI=1S/C22H28N2O/c1-24(16-9-4-10-17-24)18-15-22(21(23)25,19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-3,5-8,11-14H,4,9-10,15-18H2,1H3,(H-,23,25)/p+1


name: Pleuromutilin
cas: 125-65-5
chemspiderid: 29062
dtxsid: DTXSID9048720
formula: C22H34O5
inchikey: ZRZNJUXESFHSIO-UHFFFAOYSA-N
norman_susdat_id: NS00002706
pubchem_cid: 31326
smiles: CC1CCC23CCC(=O)C2C1(C)C(CC(C)(C=C)C(O)C3C)OC(=O)CO
inchi:
InChI=1S/C22H34O5/c1-6-20(4)11-16(27-17(25)12-23)21(5)13(2)7-9-22(14(3)19(20)26)10-8-15(24)18(21)22/h6,13-14,16,18-19,23,26H,1,7-12H2,2-5H3


name: (4a,8a,12a,13R,14S)-16-isopropyl-17,19-dinoratis-15-ene-4,13,14-tricarboxylic acid
cas: 125-66-6
dtxsid: DTXSID20883317
formula: C24H34O6
inchikey: PXYRCOIAFZBLBN-SGYGTOPRSA-N
norman_susdat_id: NS00041400
pubchem_cid: 249748
smiles: O=C(O)C1C2C(=CC3(CCC4C(C(=O)O)(C)CCCC4(C)C3C2)C1C(=O)O)C(C)C
inchi:
InChI=1/C24H34O6/c1-12(2)14-11-24-9-6-15-22(3,7-5-8-23(15,4)21(29)30)16(24)10-13(14)17(19(25)26)18(24)20(27)28/h11-13,15-18H,5-10H2,1-4H3,(H,25,26)(H,27,28)(H,29,30)


cas: 125-67-7
formula: C19H22O6.K
inchikey: BGJIAUDTIACQSC-GLDAWBHVSA-M
norman_susdat_id: NS00079364
smiles: [K+].C[C@]12[C@@H](O)C=C[C@@]3(OC1=O)[C@@H]4CC[C@]5(O)C[C@]4(CC5=C)[C@H]([C@H]23)C(=O)[O-]
name:
Gibb-3-ene-1,10-dicarboxylic acid, 2,4a,7-trihydroxy-1-methyl-8-methylene-, 1,4a-lactone, monopotassium salt, (1a,2ß,4aa,4bß,10ß)-

inchi:
InChI=1/C19H22O6.K/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);/q;+1/p-1


name: (9a,13a,14a)-3-methoxy-17-methylmorphinan hydrobromide
cas: 125-69-9
formula: C18H25NO.BrH
inchikey: MISZALMBODQYFT-URVXVIKDSA-N
norman_susdat_id: NS00093498
smiles: Br.COc1ccc2C[C@H]3[C@H]4CCCC[C@@]4(CCN3C)c2c1
inchi:
InChI=1/C18H25NO.BrH/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18;/h6-7,12,15,17H,3-5,8-11H2,1-2H3;1H


name: Levomethorphan
cas: 125-70-2
chebiid: CHEBI:146176
dtxsid: DTXSID20872403
formula: C18H25NO
inchikey: MKXZASYAUGDDCJ-CGTJXYLNSA-N
norman_susdat_id: NS00068002
smiles: COC1=CC=C2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3C)C2=C1
inchi:
InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m0/s1


name: Dextromethorphan
cas: 125-71-3
chebiid: CHEBI:4470
chemspiderid: 13109865
dtxsid: DTXSID3022908
formula: C18H25N1O1
inchikey: MKXZASYAUGDDCJ-NJAFHUGGSA-N
norman_susdat_id: NS00008569
pubchem_cid: 5360696
smiles: COc1ccc2C[C@H]3[C@H]4CCCC[C@@]4(CCN3C)c2c1
inchi:
InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1


name: Levorphanol hydrogen tartrate
cas: 125-72-4
formula: C17H23NO.C4H6O6
inchikey: RWTWIZDKEIWLKQ-DYWKTHLTSA-N
norman_susdat_id: NS00079189
smiles: CN1CC[C@]23CCCC[C@H]2[C@H]1Cc4ccc(O)cc34.OC(C(O)C(=O)O)C(=O)O
inchi:
InChI=1/C17H23NO.C4H6O6/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17;5-1(3(7)8)2(6)4(9)10/h5-6,11,14,16,19H,2-4,7-10H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)


name: dextrorphan
cas: 125-73-5
chebiid: CHEBI:29133
chemspiderid: 10489895
formula: C17H23N1O1
inchikey: JAQUASYNZVUNQP-PVAVHDDUSA-N
norman_susdat_id: NS00009547
pubchem_cid: 5360697
smiles: CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O)cc31
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+/m1/s1


name: Premethadone
cas: 125-79-1
chemspiderid: 29065
dtxsid: DTXSID1048912
formula: C19H22N2
inchikey: GJJQIGFCGLPOQK-UHFFFAOYNA-N
norman_susdat_id: NS00024031
pubchem_cid: NA
smiles: CC(CC(C#N)(c1ccccc1)c1ccccc1)N(C)C
inchi:
InChI=1S/C19H22N2/c1-16(21(2)3)14-19(15-20,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16H,14H2,1-3H3/t16-/m1/s1


name: Aminoglutethimide
cas: 125-84-8
chebiid: CHEBI:2654
chemspiderid: 2060
dtxsid: DTXSID8022589
formula: C13H16N2O2
inchikey: ROBVIMPUHSLWNV-UHFFFAOYSA-N
norman_susdat_id: NS00010649
pubchem_cid: 2145
smiles: CCC1(CCC(=O)NC1=O)c2ccc(cc2)N
inchi:
InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)


name: Caramiphen hydrochloride
cas: 125-85-9
formula: C18H27NO2.ClH
inchikey: MUPNXGNOIBYHSG-UHFFFAOYSA-N
norman_susdat_id: NS00079190
smiles: Cl.CCN(CC)CCOC(=O)C1(CCCC1)c2ccccc2
inchi:
InChI=1/C18H27NO2.ClH/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;1H


name: Caramiphen edisylate
cas: 125-86-0
chemspiderid: 451329
dtxsid: DTXSID9047835
formula: C18H27N1O2
inchikey: BANIDACEBXZGNK-UHFFFAOYSA-N
norman_susdat_id: NS00024032
pubchem_cid: 6431779
smiles: OS(=O)(=O)CCS(=O)(=O)O.CCN(CC)CCOC(=O)C1CCCC1c1ccccc1.CCN(CC)CCOC(=O)C1CCCC1c1ccccc1
inchi:
InChI=1S/C18H27NO2/c1-3-19(4-2)13-14-21-18(20)17-12-8-11-16(17)15-9-6-5-7-10-15/h5-7,9-10,16-17H,3-4,8,11-14H2,1-2H3/t16-,17-/m0/s1


name: Sodium 5-allyl-5-isopropylbarbiturate
cas: 125-88-2
formula: C10H14N2O3.Na
inchikey: HLFOAHHCDKJHCJ-UHFFFAOYSA-M
norman_susdat_id: NS00079015
smiles: [Na+].CC(C)C1(CC=C)C(=O)NC(=NC1=O)[O-]
inchi:
InChI=1/C10H14N2O3.Na/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14;/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15);/q;+1/p-1


cas: 125-93-9
formula: C63H98O6
inchikey: IDSOGEPWJNPTTF-UHFFFAOYSA-N
norman_susdat_id: NS00041403
pubchem_cid: NA
name:
1,2,3-propanetriyl [1R-(1a,4aß,4ba,10aa)]-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-7-isopropyl-1,4a-dimethylphenanthren-1-carboxylate

inchi:
InChI=1/C63H98O6/c1-39(2)42-18-22-49-45(34-42)19-25-54-60(49,9)30-15-31-63(54,12)57(66)69-48(37-67-55(64)61(10)28-13-16-50-52(61)23-20-46-35-43(40(3)4)26-32-58(46,50)7)38-68-56(65)62(11)29-14-17-51-53(62)24-21-47-36-44(41(5)6)27-33-59(47,51)8/h34-36,39-44,48-54H,13-33,37-38H2,1-12H3

smiles:
O=C(OCC(OC(=O)C1(C)CCCC2(C)C3C(=CC(CC3)C(C)C)CCC12)COC(=O)C4(C)CCCC5C4CCC6=CC(CCC65C)C(C)C)C7(C)CCCC8C7CCC9=CC(CCC98C)C(C)C


name: Tridihexethyl iodide
cas: 125-99-5
chebiid: CHEBI:9704
formula: C21H36NO.I
inchikey: VFEDLMLHAGASHB-UHFFFAOYSA-M
norman_susdat_id: NS00079191
smiles: [I-].CC[N+](CC)(CC)CCC(O)(C1CCCCC1)c2ccccc2
inchi:
InChI=1/C21H36NO.HI/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20;/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3;1H/q+1;/p-1


name: 9-fluoro-11ß,21-dihydroxypregna-1,4,16-triene-3,20-dione 21-acetate
cas: 1250-85-7
dtxsid: DTXSID90154546
formula: C23H27FO5
inchikey: YVPGZUWNVLRAKT-XYNXPQAZSA-N
norman_susdat_id: NS00044926
pubchem_cid: 102055
smiles: O=C1C=CC2(C(=C1)CCC3C4CC=C(C(=O)COC(=O)C)C4(C)CC(O)C32F)C
inchi:
InChI=1/C23H27FO5/c1-13(25)29-12-19(27)18-7-6-16-17-5-4-14-10-15(26)8-9-22(14,3)23(17,24)20(28)11-21(16,18)2/h7-10,16-17,20,28H,4-6,11-12H2,1-3H3


name: 5,6-a-epoxy-5-a-cholestan-3-ß-ol
cas: 1250-95-9
formula: C27H46O2
inchikey: PRYIJAGAEJZDBO-UHFFFAOYSA-N
norman_susdat_id: NS00045426
pubchem_cid: 288202
smiles: OC1CCC2(C)C3CCC4(C)C(CCC4C3CC5OC52C1)C(C)CCCC(C)C
inchi:
InChI=1/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3


name: 11a,17,21-trihydroxypregn-4-ene-3,20-dione 21-acetate
cas: 1250-97-1
formula: C23H32O6
inchikey: ALEXXDVDDISNDU-VVCDUNCFSA-N
norman_susdat_id: NS00081182
smiles: CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C
inchi:
InChI=1/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3


name: Perfluoro(4a-(cyclohexylmethyl)decahydronaphthalene)
cas: 125061-94-1
chemspiderid: 77891
dtxsid: DTXSID60881337
formula: C17F30
inchikey: AKBMBNDRIIVPGZ-UHFFFAOYSA-N
norman_susdat_id: NS00018745
pubchem_cid: 86373
inchi:
InChI=1S/C17F30/c18-1-2(19,5(22,23)4(21)10(32,33)15(42,43)17(46,47)16(44,45)11(4,34)35)7(26,27)12(36,37)8(28,29)3(1,20)9(30,31)14(40,41)13(38,39)6(1,24)25

smiles:
FC(F)(C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)C1(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C12F


name: 1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-iodooctadecane
cas: 125081-35-8
dtxsid: DTXSID80895315
formula: C18H24F13I
inchikey: CKPASNHKFRKQAA-UHFFFAOYSA-N
norman_susdat_id: NS00111724
smiles: CCCCCCCCCCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1/C18H24F13I/c1-2-3-4-5-6-7-8-9-10-12(32)11-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h12H,2-11H2,1H3


name: (7E)-1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluorooctadec-7-ene
cas: 125081-49-4
chebiid: CHEBI:46693
dtxsid: DTXSID50896677
formula: C18H23F13
inchikey: JJMVDGDNGYCDLM-VAWYXSNFSA-N
norman_susdat_id: NS00110816
smiles: CCCCCCCCCCC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C18H23F13/c1-2-3-4-5-6-7-8-9-10-11-12-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h11-12H,2-10H2,1H3/b12-11+


name: 3H-Pyrazol-3-one, 4,4'-methylenebis[1,2-dihydro-1,5-dimethyl-2-phenyl-
cas: 1251-85-0
chemspiderid: 86870
dtxsid: DTXSID2061640
formula: C23H24N4O2
inchikey: QATHNKNPUVVKHK-UHFFFAOYSA-N
norman_susdat_id: NS00024025
pubchem_cid: 96229
smiles: Cn1n(c(=O)c(Cc2c(C)n(C)n(c2=O)c2ccccc2)c1C)c1ccccc1
inchi:
InChI=1S/C23H24N4O2/c1-16-20(22(28)26(24(16)3)18-11-7-5-8-12-18)15-21-17(2)25(4)27(23(21)29)19-13-9-6-10-14-19/h5-14H,15H2,1-4H3


name: Aluminium magnesium silicate(2:1:2)
cas: 12511-31-8
formula: Al.H4O4Si.1/2Mg
inchikey: NHQNJVYOQHEKRT-UHFFFAOYSA-N
norman_susdat_id: NS00085282
smiles: [MgH2].[AlH3].[AlH3].[O-][Si](=O)[O-].[O-][Si](=O)[O-]
inchi:
InChI=1/2Al.Mg.2O3Si.8H/c;;;2*1-4(2)3;;;;;;;;/q2*+3;+2;2*-2;;;;;;;;/r2AlH3.H2Mg.2O3Si/c;;;2*1-4(2)3/h2*1H3;1H2;;/q2*+3;+2;2*-2


name: Metconazole
cas: 125116-23-6
chebiid: CHEBI:81773
chemspiderid: 77764
dtxsid: DTXSID4034497
formula: C17H22Cl1N3O1
inchikey: XWPZUHJBOLQNMN-UHFFFAOYSA-N
norman_susdat_id: NS00000558
pubchem_cid: 86210
smiles: CC1(C)CCC(CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1
eea_notation: CAS_125116-23-6
inchi:
InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3


cas: 125128-66-7
dtxsid: DTXSID40882680
norman_susdat_id: NS00110293
name:
Copolymer of 1,1-difluoroethylene-perfluoroacetone-tetrafluoroethylene-trifluoroethylene(insoluble in water, acid and alkali and the contents of the component having molecular weight less than 1,000 is not more than 1%)


name: Ethyl 2-[(diphenylmethylidene)amino]-5,5,6,6,7,7,8,8,8-nonafluorooctanoate
cas: 125162-61-0
dtxsid: DTXSID70896215
formula: C23H20F9NO2
inchikey: IGRQPMQIIAQLAE-UHFFFAOYSA-N
norman_susdat_id: NS00111466
smiles: CCOC(=O)C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)N=C(c1ccccc1)c1ccccc1
inchi:
InChI=1/C23H20F9NO2/c1-2-35-19(34)17(13-14-20(24,25)21(26,27)22(28,29)23(30,31)32)33-18(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,2,13-14H2,1H3


name: Ipconazole
cas: 125225-28-7
chebiid: CHEBI:81770
chemspiderid: 77765
dtxsid: DTXSID7034674
formula: C18H24Cl1N3O1
inchikey: QTYCMDBMOLSEAM-UHFFFAOYSA-N
norman_susdat_id: NS00002872
pubchem_cid: 86211
smiles: CC(C)C1CCC(CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1
eea_notation: CAS_125225-28-7
inchi:
InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3


name: 5-bromo-4-chloro-3-indolyl alpha-d-mannopyranoside
cas: 125229-64-3
chebiid: CHEBI:75501
dtxsid: DTXSID00864028
formula: C14H15BrClNO6
inchikey: OPIFSICVWOWJMJ-HAAGFXOZSA-N
norman_susdat_id: NS00070537
pubchem_cid: 5289587
smiles: OC[C@H]1O[C@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@@H](O)[C@@H](O)[C@@H]1O
inchi:
InChI=1S/C14H15BrClNO6/c15-5-1-2-6-9(10(5)16)7(3-17-6)22-14-13(21)12(20)11(19)8(4-18)23-14/h1-3,8,11-14,17-21H,4H2/t8-,11-,12+,13+,14+/m1/s1


name: 2-Naphthalenesulfonic acid, 8-amino-5-[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-, disodium salt
cas: 125274-26-2
chemspiderid: 57495277
dtxsid: DTXSID0074895
formula: C18H17N3O9S3
inchikey: WTBTWZFZXAYQTG-SERMZQFOSA-L
norman_susdat_id: NS00020377
pubchem_cid: NA
smiles: [Na+].[Na+].Nc1c2cc(ccc2c(cc1)N=Nc1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O
inchi:
InChI=1S/C18H17N3O9S3/c19-17-7-8-18(15-6-5-14(11-16(15)17)32(24,25)26)21-20-12-1-3-13(4-2-12)31(22,23)10-9-30-33(27,28)29/h1-8,11H,9-10,19H2,(H,24,25,26)(H,27,28,29)


name: Koninginin A
cas: 1252916-58-
chemspiderid: 9110215
dtxsid: DTXSID60891815
formula: C16H28O4
inchikey: GBDGOAVPCDIMFE-VTMBPIDISA-N
norman_susdat_id: NS00094885
pubchem_cid: 386851
smiles: CCCCCC[C@H]1[C@@H]2CC[C@@H]3[C@@H](CC[C@@H]([C@@]3(O2)O1)O)O
inchi:
InChI=1S/C16H28O4/c1-2-3-4-5-6-13-14-9-7-11-12(17)8-10-15(18)16(11,19-13)20-14/h11-15,17-18H,2-10H2,1H3/t11-,12-,13+,14+,15+,16-/m1/s1


name: Gestonorone caproate
cas: 1253-28-7
chebiid: CHEBI:31650
formula: C26H38O4
inchikey: XURCMZMFZXXQDJ-UKNJCJGYSA-N
norman_susdat_id: NS00044976
pubchem_cid: 443881
smiles: O=C(OC1(C(=O)C)CCC2C3CCC4=CC(=O)CCC4C3CCC21C)CCCCC
inchi:
InChI=1/C26H38O4/c1-4-5-6-7-24(29)30-26(17(2)27)15-13-23-22-10-8-18-16-19(28)9-11-20(18)21(22)12-14-25(23,26)3/h16,20-23H,4-15H2,1-3H3


name: Cafenstrole
cas: 125306-83-4
chebiid: CHEBI:81787
chemspiderid: 169454
dtxsid: DTXSID7057949
formula: C16H22N4O3S1
inchikey: HFEJHAAIJZXXRE-UHFFFAOYSA-N
norman_susdat_id: NS00008603
pubchem_cid: 195429
smiles: CCN(CC)C(=O)n1cnc(n1)S(=O)(=O)c1c(C)cc(C)cc1C
inchi:
InChI=1S/C16H22N4O3S/c1-6-19(7-2)16(21)20-10-17-15(18-20)24(22,23)14-12(4)8-11(3)9-13(14)5/h8-10H,6-7H2,1-5H3


name: MKC-1
cas: 125313-92-0
dtxsid: DTXSID60154735
formula: C22H16N4O4
inchikey: OVSKGTONMLKNPZ-UHFFFAOYSA-N
norman_susdat_id: NS00068364
smiles: Cn1cc(C2=C(c3cn(C)c4cc([N+](=O)[O-])ccc34)C(=O)NC2=O)c2ccccc21
inchi:
InChI=1S/C22H16N4O4/c1-24-10-15(13-5-3-4-6-17(13)24)19-20(22(28)23-21(19)27)16-11-25(2)18-9-12(26(29)30)7-8-14(16)18/h3-11H,1-2H3,(H,23,27,28)


cas: 125328-29-2
dtxsid: DTXSID60882884
norman_susdat_id: NS00110987
name:
2-Propenoic acid, 2-methyl-, C10-16-alkyl esters, polymers with 2-hydroxyethyl methacrylate, Me methacrylate and perfluoro-C8-14-alkyl acrylate


name: 1-amino-4-(4-tert-butylanilino)anthraquinone-2-sulfonate
cas: 125328-86-1
chemspiderid: NA
formula: C24H22N2O5S1
inchikey: FIVXEMVFNOSVDG-UHFFFAOYSA-N
norman_susdat_id: NS00001873
pubchem_cid: 44148031
smiles: CC(C)(C)c1ccc(Nc2cc(c(N)c3C(=O)c4ccccc4C(=O)c23)S(O)(=O)=O)cc1
inchi:
InChI=1S/C24H22N2O5S/c1-24(2,3)13-8-10-14(11-9-13)26-17-12-18(32(29,30)31)21(25)20-19(17)22(27)15-6-4-5-7-16(15)23(20)28/h4-12,26H,25H2,1-3H3,(H,29,30,31)


name: 2-{[(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluorononyl)oxy]methyl}oxirane
cas: 125370-60-7
chemspiderid: 2056581
dtxsid: DTXSID30379933
formula: C12H8F16O2
inchikey: AVKVPTNDWAGIMH-UHFFFAOYSA-N
norman_susdat_id: NS00018746
pubchem_cid: 2776262
smiles: FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COCC1CO1
inchi:
InChI=1S/C12H8F16O2/c13-5(14)7(17,18)9(21,22)11(25,26)12(27,28)10(23,24)8(19,20)6(15,16)3-29-1-4-2-30-4/h4-5H,1-3H2


name: 6-Acetonyl-N-methyl-dihydrodecarine
cas: 1253740-09-8
chemspiderid: 28425518
formula: C23H21NO5
inchikey: UTNGZOZDCCIQFH-UHFFFAOYSA-N
norman_susdat_id: NS00067866
pubchem_cid: 91895287
inchi:
InChI=1S/C23H21NO5/c1-12(25)8-17-21-14(6-7-18(26)23(21)27-3)15-5-4-13-9-19-20(29-11-28-19)10-16(13)22(15)24(17)2/h4-7,9-10,17,26H,8,11H2,1-3H3


name: Niflumic acid met 20 -342
cas: 1253789-98-8
chemspiderid: NA
formula: C15H13F3N2O4
inchikey: GPPRHNFUKWKVLI-UHFFFAOYSA-N
norman_susdat_id: NS00000839
pubchem_cid: NA
smiles: FC(F)(c1cc(N(C(C)=O)C(N)=C(C=CC=O)C(O)=O)ccc1)F
inchi:
InChI=1S/C15H13F3N2O4/c1-9(22)20(13(19)12(14(23)24)6-3-7-21)11-5-2-4-10(8-11)15(16,17)18/h2-8H,19H2,1H3,(H,23,24)


name: Oxabolone cipioncate
cas: 1254-35-9
chebiid: CHEBI:31940
chemspiderid: 62175
dtxsid: DTXSID3046879
formula: C26H38O4
inchikey: KHKDIUPVDIEHAH-KXLSUQFWSA-N
norman_susdat_id: NS00005928
pubchem_cid: 68952
smiles: C[C@]12CC[C@H]3[C@@H](CCC4=C(O)C(=O)CC[C@H]34)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1
inchi:
InChI=1S/C26H38O4/c1-26-15-14-18-17-9-11-22(27)25(29)20(17)8-7-19(18)21(26)10-12-23(26)30-24(28)13-6-16-4-2-3-5-16/h16-19,21,23,29H,2-15H2,1H3/t17-,18-,19-,21+,23+,26+/m1/s1


name: Phenyl didecyl phosphite
cas: 1254-78-0
chemspiderid: 14060
dtxsid: DTXSID7051634
formula: C26H47O3P1
inchikey: NMAKPIATXQEXBT-UHFFFAOYSA-N
norman_susdat_id: NS00019772
pubchem_cid: 14741
smiles: CCCCCCCCCCOP(OCCCCCCCCCC)Oc1ccccc1
inchi:
InChI=1S/C26H47O3P/c1-3-5-7-9-11-13-15-20-24-27-30(29-26-22-18-17-19-23-26)28-25-21-16-14-12-10-8-6-4-2/h17-19,22-23H,3-16,20-21,24-25H2,1-2H3


name: Cedrelone
cas: 1254-85-9
chemspiderid: 4309980
dtxsid: DTXSID60925124
formula: C26H30O5
inchikey: OQMUOVSEPOBWMK-UHFFFAOYSA-N
norman_susdat_id: NS00067867
pubchem_cid: 21596358
inchi:
InChI=1S/C26H30O5/c1-22(2)17(27)7-9-23(3)16-6-10-24(4)15(14-8-11-30-13-14)12-18-26(24,31-18)25(16,5)21(29)19(28)20(22)23/h7-9,11,13,15-16,18,28H,6,10,12H2,1-5H3


name: Bispyribac
cas: 125401-92-5
chebiid: CHEBI:161936
chemspiderid: 391332
formula: C19H18N4O8
inchikey: RYVIXQCRCQLFCM-UHFFFAOYSA-M
norman_susdat_id: NS00005382
pubchem_cid: 23502517
smiles: COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C([O-])=O)n1
inchi:
InChI=1S/C19H18N4O8/c1-26-12-8-13(27-2)21-18(20-12)30-10-6-5-7-11(16(10)17(24)25)31-19-22-14(28-3)9-15(23-19)29-4/h5-9H,1-4H3,(H,24,25)/p-1


name: (4-{2-amino-1-[(isoquinolin-6-yl)carbamoyl]ethyl}phenyl)methyl 2,4-dimethylbenzoate
cas: 1254032-66-0
formula: C28H27N3O3
inchikey: OURRXQUGYQRVML-AREMUKBSSA-N
norman_susdat_id: NS00073350
pubchem_cid: 66599893
smiles: Cc1ccc(C(=O)OCc2ccc([C@@H](CN)C(=O)Nc3ccc4cnccc4c3)cc2)c(C)c1
inchi:
InChI=1S/C28H27N3O3/c1-18-3-10-25(19(2)13-18)28(33)34-17-20-4-6-21(7-5-20)26(15-29)27(32)31-24-9-8-23-16-30-12-11-22(23)14-24/h3-14,16,26H,15,17,29H2,1-2H3,(H,31,32)/t26-/m1/s1


name: Gilteritinib
cas: 1254053-43-4
chebiid: CHEBI:145372
formula: C29H44N8O3
inchikey: GYQYAJJFPNQOOW-UHFFFAOYSA-N
norman_susdat_id: NS00073358
pubchem_cid: 49803313
smiles: CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1
inchi:
InChI=1S/C29H44N8O3/c1-4-23-28(31-20-9-17-40-18-10-20)34-29(26(33-23)27(30)38)32-21-5-6-24(25(19-21)39-3)37-11-7-22(8-12-37)36-15-13-35(2)14-16-36/h5-6,19-20,22H,4,7-18H2,1-3H3,(H2,30,38)(H2,31,32,34)


name: 687-796-9
cas: 1254333-41-9
inchikey: BKCQDBLDUPTFCA-UHFFFAOYSA-H
norman_susdat_id: NS00078110
smiles:
[Na+].[Na+].[Cu+2].[Cu+2].[NH3+]c1cc(cc2cc(c(N=Nc3ccc(cc3[O-])-c3ccc(N=Nc4c([O-])c5c([NH3+])cc(cc5cc4S([O-])(=O)=O)S([O-])(=O)=O)c([O-])c3)c([O-])c12)S([O-])(=O)=O)S([O-])(=O)=O


name: 4-[2-[2-[(2-Hydroxyphenyl)methylene]hydrazinyl]-2-oxoethyl]-4-methylmorpholinium, chloride
cas: 1254469-57-2
chemspiderid: 29304749
formula: C14H20N3O3
inchikey: RJKPHIKSUAVWOO-UHFFFAOYSA-N
norman_susdat_id: NS00020378
pubchem_cid: 88537930
smiles: C[N+]1(CCOCC1)CC(=O)NN=Cc2ccccc2O.[Cl-]
inchi:
InChI=1S/C14H19N3O3/c1-17(6-8-20-9-7-17)11-14(19)16-15-10-12-4-2-3-5-13(12)18/h2-5,10H,6-9,11H2,1H3,(H-,15,16,18,19)/p+1


name: LY-2874455
cas: 1254473-64-7
dtxsid: DTXSID20154776
formula: C21H19Cl2N5O2
inchikey: GKJCVYLDJWTWQU-CXLRFSCWSA-N
norman_susdat_id: NS00072973
smiles: C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCO)c3)c2c1)c1c(Cl)cncc1Cl
inchi:
InChI=1S/C21H19Cl2N5O2/c1-13(21-17(22)10-24-11-18(21)23)30-15-3-5-20-16(8-15)19(26-27-20)4-2-14-9-25-28(12-14)6-7-29/h2-5,8-13,29H,6-7H2,1H3,(H,26,27)/b4-2+/t13-/m1/s1


name: JWH 018 N-pentanoic acid metabolite
cas: 1254475-87-0
chemspiderid: 26458423
formula: C24H21N1O3
inchikey: BYIVGHIYNFQIJX-UHFFFAOYSA-N
norman_susdat_id: NS00017257
pubchem_cid: 53394451
smiles: C1=CC=C2C(=C1)C=CC=C2C(=O)C3=CN(C4=CC=CC=C43)CCCCC(=O)O
inchi:
InChI=1S/C24H21NO3/c26-23(27)14-5-6-15-25-16-21(19-11-3-4-13-22(19)25)24(28)20-12-7-9-17-8-1-2-10-18(17)20/h1-4,7-13,16H,5-6,14-15H2,(H,26,27)


name: (E,E)-3,7,11-trimethyldodeca-1,4,6,10-tetraen-3-ol
cas: 125474-34-2
chemspiderid: 8352339
formula: C15H24O1
inchikey: UIMSQVVHHIUQOZ-ZZAMHKPASA-N
norman_susdat_id: NS00024028
pubchem_cid: 10176834
smiles: OC(C=CC=C(CCC=C(/C)C)C)(C=C)C
inchi:
InChI=1S/C15H24O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,8-9,11-12,16H,1,7,10H2,2-5H3/b12-8+,14-11+/t15-/m1/s1


cas: 125476-71-3
dtxsid: DTXSID20106235
norman_susdat_id: NS00109486
name:
Silicic acid (H4SiO4), sodium salt (1:2), reaction products with chlorotrimethylsilane and 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-decanol


name: 18-Methylnonadecyl 2,2-dimethylpropanoate
cas: 125496-22-2
chemspiderid: 155271
dtxsid: DTXSID2051635
formula: C25H50O2
inchikey: HLPUIYHSLAVSHY-UHFFFAOYSA-N
norman_susdat_id: NS00021581
pubchem_cid: 178374
smiles: CC(C)CCCCCCCCCCCCCCCCCOC(=O)C(C)(C)C
inchi:
InChI=1S/C25H50O2/c1-23(2)21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-22-27-24(26)25(3,4)5/h23H,6-22H2,1-5H3


cas: 1254971-75-9
dtxsid: DTXSID80895552
formula: C21H8F34I2
inchikey: GOFZRUGTCVZCAB-UHFFFAOYSA-N
norman_susdat_id: NS00111746
name:
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-Tetratriacontafluoro-10,12-diiodohenicosane

inchi:
InChI=1/C21H8F34I2/c22-6(23,8(26,27)10(30,31)12(34,35)14(38,39)16(42,43)18(46,47)20(50,51)52)2-4(56)1-5(57)3-7(24,25)9(28,29)11(32,33)13(36,37)15(40,41)17(44,45)19(48,49)21(53,54)55/h4-5H,1-3H2

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(I)CC(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)F


cas: 1254971-76-0
dtxsid: DTXSID90895487
formula: C17H8F26I2
inchikey: ITRVJOXJQVPORW-UHFFFAOYSA-N
norman_susdat_id: NS00112094
smiles: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(I)CC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
name:
1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-Hexacosafluoro-8,10-diiodoheptadecane

inchi:
InChI=1/C17H8F26I2/c18-6(19,8(22,23)10(26,27)12(30,31)14(34,35)16(38,39)40)2-4(44)1-5(45)3-7(20,21)9(24,25)11(28,29)13(32,33)15(36,37)17(41,42)43/h4-5H,1-3H2


name: Fluprednidene acetate
cas: 1255-35-2
chemspiderid: 8155833
dtxsid: DTXSID0048719
formula: C24H29F1O6
inchikey: DEFOZIFYUBUHHU-CODDRGOBSA-N
norman_susdat_id: NS00020970
pubchem_cid: 60196346
smiles: CC(=O)OCC(=O)[C@@]1(O)C(=C)CC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(F)C(O)CC12C
inchi:
InChI=1S/C24H29FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,17-19,28,30H,1,5-6,9,11-12H2,2-4H3/t17-,18+,19+,21-,22-,23-,24-/m0/s1


name: Testosterone 17-phenylpropionate
cas: 1255-49-8
chebiid: CHEBI:35002
chemspiderid: 14062
dtxsid: DTXSID5048712
formula: C28H36O3
inchikey: HHSXYDOROIURIP-FEZCWRLCSA-N
norman_susdat_id: NS00015426
pubchem_cid: 14743
smiles: CC12CCC3C(C1CCC2OC(=O)CCC4=CC=CC=C4)CCC5=CC(=O)CCC35C
inchi:
InChI=1S/C28H36O3/c1-27-16-14-21(29)18-20(27)9-10-22-23-11-12-25(28(23,2)17-15-24(22)27)31-26(30)13-8-19-6-4-3-5-7-19/h3-7,18,22-25H,8-17H2,1-2H3/t22-,23-,24-,25-,27-,28-/m0/s1


name: Benzoic acid, 2-[bis[4-(dimethylamino)phenyl]methyl]-5-(dimethylamino)-
cas: 1255-69-2
chemspiderid: 92201
dtxsid: DTXSID7061641
formula: C26H31N3O2
inchikey: BQGGOSXJLSPVRH-UHFFFAOYSA-N
norman_susdat_id: NS00024030
pubchem_cid: 102063
smiles: CN(C)c1ccc(cc1)C(c1ccc(cc1)N(C)C)c1c(cc(cc1)N(C)C)C(=O)O
inchi:
InChI=1S/C26H31N3O2/c1-27(2)20-11-7-18(8-12-20)25(19-9-13-21(14-10-19)28(3)4)23-16-15-22(29(5)6)17-24(23)26(30)31/h7-17,25H,1-6H3,(H,30,31)


name: Sodium [D-gluconato(4-)]antimonate(1-)
cas: 12550-17-3
formula: C6H8O7Sb.Na
inchikey: XKBBLUJJWNGYIB-UHFFFAOYSA-M
norman_susdat_id: NS00084962
smiles: OC(C(O)C(=O)O[Na])C1O[Sb]2OCC1O2
inchi:
InChI=1/C6H9O7.Na.Sb/c7-1-2(8)3(9)4(10)5(11)6(12)13;;/h2-5,10-11H,1H2,(H,12,13);;/q-3;+1;+3/p-1/rC6H9O7Sb.Na/c7-3(4(8)6(9)10)5-2-1-11-14(12-2)13-5;/h2-5,7-8H,1H2,(H,9,10);/q;+1/p-1


name: alpha-D-Glucopyranoside, 2-ethylhexyl
cas: 125590-73-0
chemspiderid: 57524863
dtxsid: DTXSID2041202
formula: C14H28O6
inchikey: FYYKJKKBDPRFJO-IZVWSYFDSA-N
norman_susdat_id: NS00019482
pubchem_cid: 24848590
smiles: CCCCC(CC)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
inchi:
InChI=1S/C14H28O6/c1-3-5-6-9(4-2)8-19-14-13(18)12(17)11(16)10(7-15)20-14/h9-18H,3-8H2,1-2H3/t9-,10+,11+,12-,13+,14-/m0/s1


name: 16beta-Hydroxystanozolol
cas: 125590-76-3
chebiid: CHEBI:166767
formula: C21H32N2O2
inchikey: IZGBPAAEPVNBGA-BWPSUJIGSA-N
norman_susdat_id: NS00096925
smiles: C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@]2(C)O)O)CC[C@@H]4[C@@]3(CC5=C(C4)NN=C5)C
inchi:
InChI=1S/C21H32N2O2/c1-19-10-12-11-22-23-17(12)8-13(19)4-5-14-15(19)6-7-20(2)16(14)9-18(24)21(20,3)25/h11,13-16,18,24-25H,4-10H2,1-3H3,(H,22,23)/t13-,14+,15-,16-,18-,19-,20-,21-/m0/s1


cas: 1256-01-5
formula: C23H28F3N3OS.2ClH
inchikey: OKRCIFXERYECBC-UHFFFAOYSA-N
norman_susdat_id: NS00081236
smiles: Cl.Cl.OCCN1CCCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1
name:
Hexahydro-4-[3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl]-1H-1,4-diazepine-1-ethanol dihydrochloride

inchi:
InChI=1/C23H28F3N3OS.2ClH/c24-23(25,26)18-7-8-22-20(17-18)29(19-5-1-2-6-21(19)31-22)12-4-11-27-9-3-10-28(14-13-27)15-16-30;;/h1-2,5-8,17,30H,3-4,9-16H2;2*1H


name: Paraherquamide E
cas: 125600-53-5
chemspiderid: 8074269
formula: C28H35N3O4
inchikey: XNXXZRQPTAQILV-UHFFFAOYSA-N
norman_susdat_id: NS00040638
pubchem_cid: 9898611
smiles: CC1CCN2CC34CC5(C(=O)Nc6c5ccc5OC(C)(C)C=COc65)C(C)(C)C3CC12C(=O)N4C
inchi:
InChI=1S/C28H35N3O4/c1-16-9-11-31-15-26-14-27(25(4,5)19(26)13-28(16,31)23(33)30(26)6)17-7-8-18-21(20(17)29-22(27)32)34-12-10-24(2,3)35-18/h7-8,10,12,16,19H,9,11,13-15H2,1-6H3,(H,29,32)


name: Talion
cas: 125602-71-3
chebiid: CHEBI:71204
dtxsid: DTXSID90904947
formula: C21H25ClN2O3
inchikey: YWGDOWXRIALTES-NRFANRHFSA-N
norman_susdat_id: NS00068360
pubchem_cid: 164522
smiles: O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1
inchi:
InChI=1S/C21H25ClN2O3/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26)/t21-/m0/s1


cas: 125630-94-6
chemspiderid: 2343199
dtxsid: DTXSID20888923
formula: C22H28Cl1N3O3
inchikey: PXALOSRQFNJYSK-UHFFFAOYSA-N
norman_susdat_id: NS00007801
pubchem_cid: 73557231
smiles: CCOC(=O)NC1=CC(C=Nc2ccc(cc2C)N(CC)CC)C(C)=C(Cl)C1=O
name:
Carbamic acid, N-[5-chloro-3-[[4-(diethylamino)-2-methylphenyl]imino]-4-methyl-6-oxo-1,4-cyclohexadien-1-yl]-, ethyl ester

inchi:
InChI=1S/C22H28ClN3O3/c1-6-26(7-2)17-9-10-18(14(4)11-17)24-13-16-12-19(25-22(28)29-8-3)21(27)20(23)15(16)5/h9-13,16H,6-8H2,1-5H3,(H,25,28)


name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluorononadecane
cas: 125635-85-0
dtxsid: DTXSID20895334
formula: C19H19F21
inchikey: QXMBAJLLUZGNPY-UHFFFAOYSA-N
norman_susdat_id: NS00109671
smiles: CCCCCCCCCC(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/C19H19F21/c1-2-3-4-5-6-7-8-9-10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)16(32,33)17(34,35)18(36,37)19(38,39)40/h2-9H2,1H3


name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluorohenicosane
cas: 125635-86-1
dtxsid: DTXSID20895359
formula: C21H23F21
inchikey: YKNQZBAXZDMIMH-UHFFFAOYSA-N
norman_susdat_id: NS00109674
smiles: CCCCCCCCCCCC(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/C21H23F21/c1-2-3-4-5-6-7-8-9-10-11-12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)18(34,35)19(36,37)20(38,39)21(40,41)42/h2-11H2,1H3


cas: 125636-92-2
chemspiderid: 30776560
dtxsid: DTXSID50703857
formula: C21H32N2O2
inchikey: OCUSYXNRARMJHS-UHFFFAOYSA-N
norman_susdat_id: NS00040589
pubchem_cid: 53477768
smiles: CC1(O)CCC2C3CCC4C(O)c5[nH]ncc5CC4(C)C3CCC12C
name:
(1S,3aS,3bR,5aR,6R,10aR,10bS,12aS)-1,10a,12a-Trimethyl-1,2,3,3a,3b,4,5,5a,6,7,10,10a,10b,11,12,12a-hexadecahydrocyclopenta[5,6]naphtho[1,2-f]indazole-1,6-diol

inchi:
InChI=1S/C21H32N2O2/c1-19-10-12-11-22-23-17(12)18(24)16(19)5-4-13-14(19)6-8-20(2)15(13)7-9-21(20,3)25/h11,13-16,18,24-25H,4-10H2,1-3H3,(H,22,23)


cas: 1256387-74-2
chemspiderid: 58106960
formula: C18H22Br1N3O2
inchikey: IODPTNKFQCJTSI-UHFFFAOYSA-N
norman_susdat_id: NS00003638
pubchem_cid: 66620339
smiles: CC(C)(C)OC(=O)N1C2CCC(C2)C1c1nc2ccc(Br)cc2[nH]1
name:
2-Azabicyclo[2.2.1]heptane-2-carboxylic acid, 3-(6-bromo-1H-benzimidazol-2-yl)-, 1,1-dimethylethyl ester, (1R,3S,4S)-

inchi:
InChI=1S/C18H22BrN3O2/c1-18(2,3)24-17(23)22-12-6-4-10(8-12)15(22)16-20-13-7-5-11(19)9-14(13)21-16/h5,7,9-10,12,15H,4,6,8H2,1-3H3,(H,20,21)


name: Ledipasvir
cas: 1256388-51-8
chemspiderid: 29271894
dtxsid: DTXSID90154829
formula: C49H54F2N8O6
inchikey: VRTWBAAJJOHBQU-UHFFFAOYSA-N
norman_susdat_id: NS00040674
pubchem_cid: 67505836
inchi:
InChI=1S/C49H54F2N8O6/c1-24(2)39(56-46(62)64-5)44(60)58-23-48(15-16-48)21-38(58)42-52-22-37(55-42)28-9-13-32-31-12-8-26(18-33(31)49(50,51)34(32)19-28)27-10-14-35-36(20-27)54-43(53-35)41-29-7-11-30(17-29)59(41)45(61)40(25(3)4)57-47(63)65-6/h8-10,12-14,18-20,22,24-25,29-30,38-41H,7,11,15-17,21,23H2,1-6H3,(H,52,55)(H,53,54)(H,56,62)(H,57,63)

smiles:
COC(=O)NC(C(C)C)C(=O)N1CC2(CC2)CC1c1ncc([nH]1)-c1ccc2-c3ccc(cc3C(F)(F)c2c1)-c1ccc2nc([nH]c2c1)C1C2CCC(C2)N1C(=O)C(NC(=O)OC)C(C)C


name: S-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl) ethanethioate
cas: 125640-21-3
dtxsid: DTXSID30895749
formula: C12H7F17OS
inchikey: FCWDPZFBROQQBN-UHFFFAOYSA-N
norman_susdat_id: NS00110061
smiles: CC(=O)SCCC(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/C12H7F17OS/c1-4(30)31-3-2-5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h2-3H2,1H3


name: Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, C7-9-branched alkyl esters
cas: 125643-61-0
chemspiderid: 8084110
dtxsid: DTXSID7044211
formula: C25H42O3
inchikey: CFXCGWWYIDZIMU-UHFFFAOYSA-N
norman_susdat_id: NS00002849
pubchem_cid: 9908458
smiles: CCCCCCCCOC(=O)CCc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C
inchi:
InChI=1S/C25H42O3/c1-8-9-10-11-12-13-16-28-22(26)15-14-19-17-20(24(2,3)4)23(27)21(18-19)25(5,6)7/h17-18,27H,8-16H2,1-7H3


name: Alectinib
cas: 1256580-46-7
chebiid: CHEBI:90936
dtxsid: DTXSID50154840
formula: C30H34N4O2
inchikey: KDGFLJKFZUIJMX-UHFFFAOYSA-N
norman_susdat_id: NS00072879
pubchem_cid: 49806720
smiles: CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
inchi:
InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3


name: 1-[Di(propan-2-yl)amino]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ol
cas: 125672-20-0
dtxsid: DTXSID20895950
formula: C14H18F13NO
inchikey: JUWKOBUPPPSOGZ-UHFFFAOYSA-N
norman_susdat_id: NS00109716
smiles: CC(C)N(CC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)C
inchi:
InChI=1/C14H18F13NO/c1-6(2)28(7(3)4)5-8(29)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h6-8,29H,5H2,1-4H3


cas: 1257-78-9
formula: C20H24ClN3S.C2H6O6S2
inchikey: SWOUGRBFXFILIB-UHFFFAOYSA-N
norman_susdat_id: NS00081212
smiles: CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1.OS(=O)(=O)CCS(=O)(=O)O
name:
Ethane-1,2-disulphonic acid, compound with 2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine (1:1)

inchi:
InChI=1/C20H24ClN3S.C2H6O6S2/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24;3-9(4,5)1-2-10(6,7)8/h2-3,5-8,15H,4,9-14H2,1H3;1-2H2,(H,3,4,5)(H,6,7,8)


name: Venetoclax
cas: 1257044-40-8
chebiid: CHEBI:133021
dtxsid: DTXSID30154863
formula: C45H50ClN7O7S
inchikey: LQBVNQSMGBZMKD-UHFFFAOYSA-N
norman_susdat_id: NS00073446
pubchem_cid: 49846579
inchi:
InChI=1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54)

smiles:
CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1


cas: 125709-39-9
chemspiderid: 23976501
dtxsid: DTXSID50558682
formula: C21H32N2O2
inchikey: SWPAIUOYLTYQKK-YEZTZDHTSA-N
norman_susdat_id: NS00015162
pubchem_cid: 14299601
smiles: CC12CCC3C(C1CCC2(C)O)CCC4C3(CC5=C(C4)NNC5=O)C
name:
(1S,3aS,3bR,5aS,10aS,10bS,12aS)-1-Hydroxy-1,10a,12a-trimethyl-2,3,3a,3b,4,5,5a,6,7,8,10,10a,10b,11,12,12a-hexadecahydrocyclopenta[5,6]naphtho[1,2-f]indazol-9(1H)-one

inchi:
InChI=1S/C21H32N2O2/c1-19-11-14-17(22-23-18(14)24)10-12(19)4-5-13-15(19)6-8-20(2)16(13)7-9-21(20,3)25/h12-13,15-16,25H,4-11H2,1-3H3,(H2,22,23,24)/t12-,13+,15-,16-,19-,20-,21-/m0/s1


cas: 1257095-32-1
dtxsid: DTXSID70882976
norman_susdat_id: NS00111347
name:
Siloxanes and Silicones, lauryl Me, Me 2-(2-methylpropoxy)ethyl, Me octyl, Me 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl


name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodotriacontane
cas: 1257261-89-4
dtxsid: DTXSID50895488
formula: C30H40F21I
inchikey: FGQWUSKFGXQYDQ-UHFFFAOYSA-N
norman_susdat_id: NS00110716
smiles: CCCCCCCCCCCCCCCCCCC(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
inchi:
InChI=1/C30H40F21I/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(52)19-21(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/h20H,2-19H2,1H3


name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodooctacosane
cas: 1257261-90-7
dtxsid: DTXSID30895466
formula: C28H36F21I
inchikey: DMVTXXYKJORHEJ-UHFFFAOYSA-N
norman_susdat_id: NS00110034
smiles: CCCCCCCCCCCCCCCCC(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
inchi:
InChI=1/C28H36F21I/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(50)17-19(29,30)20(31,32)21(33,34)22(35,36)23(37,38)24(39,40)25(41,42)26(43,44)27(45,46)28(47,48)49/h18H,2-17H2,1H3


name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodohexacosane
cas: 1257261-91-8
dtxsid: DTXSID10895449
formula: C26H32F21I
inchikey: RHVLWEBCYIGSTH-UHFFFAOYSA-N
norman_susdat_id: NS00109341
smiles: CCCCCCCCCCCCCCC(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
inchi:
InChI=1/C26H32F21I/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(48)15-17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)23(39,40)24(41,42)25(43,44)26(45,46)47/h16H,2-15H2,1H3


name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodotetracosane
cas: 1257261-92-9
dtxsid: DTXSID70895425
formula: C24H28F21I
inchikey: YGVQFTMOXQBGJL-UHFFFAOYSA-N
norman_susdat_id: NS00111403
smiles: CCCCCCCCCCCCC(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
inchi:
InChI=1/C24H28F21I/c1-2-3-4-5-6-7-8-9-10-11-12-14(46)13-15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)21(37,38)22(39,40)23(41,42)24(43,44)45/h14H,2-13H2,1H3


name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-iodoicosane
cas: 1257261-93-0
dtxsid: DTXSID70895400
formula: C20H24F17I
inchikey: KDNAFMKMUXWOIX-UHFFFAOYSA-N
norman_susdat_id: NS00111400
smiles: CCCCCCCCCCC(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)F
inchi:
InChI=1/C20H24F17I/c1-2-3-4-5-6-7-8-9-10-12(38)11-13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h12H,2-11H2,1H3


name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-iodotetracosane
cas: 1257261-94-1
dtxsid: DTXSID30895426
formula: C24H32F17I
inchikey: IGCVTPSDLNOIHO-UHFFFAOYSA-N
norman_susdat_id: NS00110030
smiles: CCCCCCCCCCCCCCC(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)F
inchi:
InChI=1/C24H32F17I/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(42)15-17(25,26)18(27,28)19(29,30)20(31,32)21(33,34)22(35,36)23(37,38)24(39,40)41/h16H,2-15H2,1H3


name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-iodooctacosane
cas: 1257261-95-2
dtxsid: DTXSID20895450
formula: C28H40F17I
inchikey: DNSUCKWMGCYBEZ-UHFFFAOYSA-N
norman_susdat_id: NS00109681
smiles: CCCCCCCCCCCCCCCCCCC(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)F
inchi:
InChI=1/C28H40F17I/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(46)19-21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)27(41,42)28(43,44)45/h20H,2-19H2,1H3


name: (Z)-(Perfluorodecyl)ethyl 9-octadecenoate
cas: 125768-41-4
dtxsid: DTXSID50897548
formula: C30H37F21O2
inchikey: QIFGLIMWWRGHJJ-KTKRTIGZSA-N
norman_susdat_id: NS00110840
inchi:
InChI=1S/C30H37F21O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(52)53-19-18-21(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/h9-10H,2-8,11-19H2,1H3/b10-9-

smiles:
[H]C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OCCC(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: 2,2'-Thiobis(4-nonylphenol)
cas: 1258-75-9
chemspiderid: 92213
dtxsid: DTXSID50154941
formula: C30H46O2S1
inchikey: SGZMYCSMZPSIKX-UHFFFAOYSA-N
norman_susdat_id: NS00024033
pubchem_cid: 102075
smiles: CCCCCCCCCc1cc(Sc2c(O)ccc(CCCCCCCCC)c2)c(O)cc1
inchi:
InChI=1S/C30H46O2S/c1-3-5-7-9-11-13-15-17-25-19-21-27(31)29(23-25)33-30-24-26(20-22-28(30)32)18-16-14-12-10-8-6-4-2/h19-24,31-32H,3-18H2,1-2H3


name: Ombitasvir
cas: 1258226-87-7
chemspiderid: 31136214
formula: C50H67N7O8
inchikey: PIDFDZJZLOTZTM-UHFFFAOYSA-N
norman_susdat_id: NS00040682
pubchem_cid: 54767916
inchi:
InChI=1S/C50H67N7O8/c1-30(2)42(53-48(62)64-8)46(60)55-28-10-12-40(55)44(58)51-35-20-14-32(15-21-35)38-26-27-39(57(38)37-24-18-34(19-25-37)50(5,6)7)33-16-22-36(23-17-33)52-45(59)41-13-11-29-56(41)47(61)43(31(3)4)54-49(63)65-9/h14-25,30-31,38-43H,10-13,26-29H2,1-9H3,(H,51,58)(H,52,59)(H,53,62)(H,54,63)

smiles:
COC(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)Nc1ccc(cc1)C1CCC(N1c1ccc(cc1)C(C)(C)C)c1ccc(NC(=O)C2CCCN2C(=O)C(NC(=O)OC)C(C)C)cc1


name: Insulin, neutral
cas: 12584-58-6
chemspiderid: 17287810
dtxsid: DTXSID60154957
formula: C256H381N65O77S6
inchikey: NOESYZHRGYRDHS-ZYCCASTOSA-N
norman_susdat_id: NS00020971
pubchem_cid: 118984380
inchi:
InChI=1S/C256H381N65O77S6/c1-29-130(23)202(311-190(337)103-258)250(391)315-200(128(19)20)246(387)286-158(75-82-197(347)348)216(357)281-154(70-77-186(261)333)220(361)306-181-115-402-403-116-182-241(382)303-176(110-323)238(379)293-161(88-122(7)8)224(365)294-167(95-139-53-61-145(328)62-54-139)227(368)282-153(69-76-185(260)332)217(358)289-160(87-121(5)6)222(363)283-157(74-81-196(345)346)219(360)301-173(101-188(263)335)233(374)297-169(97-141-57-65-147(330)66-58-141)230(371)307-180(240(381)302-174(254(395)396)102-189(264)336)114-401-400-113-179(213(354)272-106-191(338)277-152(72-79-194(341)342)215(356)280-150(51-42-84-270-256(266)267)211(352)271-107-192(339)278-165(93-137-46-36-32-37-47-137)226(367)296-166(94-138-48-38-33-39-49-138)229(370)298-170(98-142-59-67-148(331)68-60-142)236(377)318-205(134(27)326)253(394)321-85-43-52-184(321)244(385)284-151(50-40-41-83-257)221(362)319-206(135(28)327)255(397)398)309-247(388)199(127(17)18)314-234(375)163(90-124(11)12)291-228(369)168(96-140-55-63-146(329)64-56-140)295-223(364)159(86-120(3)4)288-209(350)132(25)276-214(355)156(73-80-195(343)344)285-245(386)198(126(15)16)313-235(376)164(91-125(13)14)292-232(373)172(100-144-105-269-119-275-144)300-237(378)175(109-322)279-193(340)108-273-212(353)178(112-399-404-117-183(308-242(181)383)243(384)317-204(133(26)325)251(392)304-177(111-324)239(380)316-203(131(24)30-2)249(390)310-182)305-225(366)162(89-123(9)10)290-231(372)171(99-143-104-268-118-274-143)299-218(359)155(71-78-187(262)334)287-252(393)207(208(265)349)320-248(389)201(129(21)22)312-210(351)149(259)92-136-44-34-31-35-45-136/h31-39,44-49,53-68,104-105,118-135,149-184,198-207,322-331H,29-30,40-43,50-52,69-103,106-117,257-259H2,1-28H3,(H2,260,332)(H2,261,333)(H2,262,334)(H2,263,335)(H2,264,336)(H2,265,349)(H,268,274)(H,269,275)(H,271,352)(H,272,354)(H,273,353)(H,276,355)(H,277,338)(H,278,339)(H,279,340)(H,280,356)(H,281,357)(H,282,368)(H,283,363)(H,284,385)(H,285,386)(H,286,387)(H,287,393)(H,288,350)(H,289,358)(H,290,372)(H,291,369)(H,292,373)(H,293,379)(H,294,365)(H,295,364)(H,296,367)(H,297,374)(H,298,370)(H,299,359)(H,300,378)(H,301,360)(H,302,381)(H,303,382)(H,304,392)(H,305,366)(H,306,361)(H,307,371)(H,308,383)(H,309,388)(H,310,390)(H,311,337)(H,312,351)(H,313,376)(H,314,375)(H,315,391)(H,316,380)(H,317,384)(H,318,377)(H,319,362)(H,320,389)(H,341,342)(H,343,344)(H,345,346)(H,347,348)(H,395,396)(H,397,398)(H4,266,267,270)/t130-,131-,132+,133+,134+,135+,149+,150+,151+,152+,153+,154+,155+,156+,157+,158+,159+,160+,161+,162+,163+,164+,165+,166+,167+,168+,169+,170+,171+,172+,173+,174+,175+,176+,177+,178+,179+,180+,181+,182-,183+,184+,198+,199+,200+,201+,202+,203+,204+,205+,206+,207+/m1/s1

smiles:
CC[C@@H](C)[C@H]1C(=O)N[C@@H]2CSSC[C@@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CO)CC(C)C)Cc3ccc(cc3)O)CCC(=O)N)CC(C)C)CCC(=O)O)CC(=O)N)Cc4ccc(cc4)O)C(=O)N[C@@H](CC(=O)N)C(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc5ccccc5)C(=O)N[C@@H](Cc6ccccc6)C(=O)N[C@@H](Cc7ccc(cc7)O)C(=O)N[C@@H]([C@H](C)O)C(=O)N8CCC[C@H]8C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@H](C)O)C(=O)O)C(C)C)CC(C)C)Cc9ccc(cc9)O)CC(C)C)C)CCC(=O)O)C(C)C)CC(C)C)Cc2c[nH]cn2)CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CO)[C@H](C)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](C)CC)NC(=O)CN


name: Cefozopran
cas: 125882-76-0
chebiid: CHEBI:3502
chemspiderid: 7845546
formula: C19H18N9O5S2
inchikey: QDUIJCOKQCCXQY-WHJQOFBOSA-N
norman_susdat_id: NS00011569
pubchem_cid: 9571080
smiles: CO/N=C(/C1=NSC(=N1)N)C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=C5C=CC=NN5C=C4)C(=O)[O-]
inchi:
InChI=1S/C19H17N9O5S2/c1-33-24-11(14-23-19(20)35-25-14)15(29)22-12-16(30)28-13(18(31)32)9(8-34-17(12)28)7-26-5-6-27-10(26)3-2-4-21-27/h2-6,12,17H,7-8H2,1H3,(H3-,20,22,23,25,29,31,32)/b24-11-/t12-,17-/m1/s1


name: Taladegib
cas: 1258861-20-9
dtxsid: DTXSID50154986
formula: C26H24F4N6O
inchikey: SZBGQDXLNMELTB-UHFFFAOYSA-N
norman_susdat_id: NS00072921
pubchem_cid: 49848070
smiles: CN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1
inchi:
InChI=1S/C26H24F4N6O/c1-34(25(37)20-8-7-16(27)15-21(20)26(28,29)30)17-10-13-36(14-11-17)24-19-6-4-3-5-18(19)23(32-33-24)22-9-12-31-35(22)2/h3-9,12,15,17H,10-11,13-14H2,1-2H3


name: Tris(pentafluorophenyl)phosphine
cas: 1259-35-4
dtxsid: DTXSID70154988
formula: C18F15P
inchikey: FQLSDFNKTNBQLC-UHFFFAOYSA-N
norman_susdat_id: NS00044977
pubchem_cid: 102076
smiles: FC=1C(F)=C(F)C(=C(F)C1F)P(C=2C(F)=C(F)C(F)=C(F)C2F)C=3C(F)=C(F)C(F)=C(F)C3F
inchi:
InChI=1/C18F15P/c19-1-4(22)10(28)16(11(29)5(1)23)34(17-12(30)6(24)2(20)7(25)13(17)31)18-14(32)8(26)3(21)9(27)15(18)33


name: [R-(R*,R*)]-3,3'-dithiobis[2-amino-N-2-naphthylpropionamide]
cas: 1259-69-4
formula: C26H26N4O2S2
inchikey: REEVAJUPLLWYBH-UHFFFAOYSA-N
norman_susdat_id: NS00045457
pubchem_cid: 102588
smiles: O=C(NC=1C=CC=2C=CC=CC2C1)C(N)CSSCC(N)C(=O)NC=3C=CC=4C=CC=CC4C3
inchi:
InChI=1/C26H26N4O2S2/c27-23(25(31)29-21-11-9-17-5-1-3-7-19(17)13-21)15-33-34-16-24(28)26(32)30-22-12-10-18-6-2-4-8-20(18)14-22/h1-14,23-24H,15-16,27-28H2,(H,29,31)(H,30,32)


name: Sarpogrelate
cas: 125926-17-2
dtxsid: DTXSID7048328
formula: C24H31NO6
inchikey: FFYNAVGJSYHHFO-NRFANRHFSA-N
norman_susdat_id: NS00069215
smiles: COc1cccc(CCc2ccccc2OC[C@H](CN(C)C)OC(=O)CCC(=O)O)c1
inchi:
InChI=1S/C24H31NO6/c1-25(2)16-21(31-24(28)14-13-23(26)27)17-30-22-10-5-4-8-19(22)12-11-18-7-6-9-20(15-18)29-3/h4-10,15,21H,11-14,16-17H2,1-3H3,(H,26,27)/t21-/m0/s1


name: Aripiprazole Lauroxil
cas: 1259305-29-7
chebiid: CHEBI:90930
dtxsid: DTXSID60154997
formula: C36H51Cl2N3O4
inchikey: DDINXHAORAAYAD-UHFFFAOYSA-N
norman_susdat_id: NS00073063
pubchem_cid: 49831411
smiles: CCCCCCCCCCCC(=O)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21
inchi:
InChI=1S/C36H51Cl2N3O4/c1-2-3-4-5-6-7-8-9-10-16-35(43)45-28-41-33-27-30(19-17-29(33)18-20-34(41)42)44-26-12-11-21-39-22-24-40(25-23-39)32-15-13-14-31(37)36(32)38/h13-15,17,19,27H,2-12,16,18,20-26,28H2,1H3


cas: 1259487-19-8
dtxsid: DTXSID90882918
norman_susdat_id: NS00112026
name:
2-Propenoic acid, 2-methyl-, 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl ester, telomer with 1-dodecanethiol and octadecyl 2-propenoate


name: Tipelukast
cas: 125961-82-2
dtxsid: DTXSID00925325
formula: C29H38O7S
inchikey: KPWYNAGOBXLMSE-UHFFFAOYSA-N
norman_susdat_id: NS00069211
pubchem_cid: 9893228
smiles: CCCc1c(SCCCOc2ccc(C(C)=O)c(OCCCC(=O)O)c2CCC)ccc(C(C)=O)c1O
inchi:
InChI=1S/C29H38O7S/c1-5-9-23-25(14-12-22(20(4)31)29(23)36-16-7-11-27(32)33)35-17-8-18-37-26-15-13-21(19(3)30)28(34)24(26)10-6-2/h12-15,34H,5-11,16-18H2,1-4H3,(H,32,33)


cas: 125962-80-3
chemspiderid: 8097215
dtxsid: DTXSID40703109
formula: C19H26O1
inchikey: QPOHGZYIBCQMNC-UHFFFAOYSA-N
norman_susdat_id: NS00024034
pubchem_cid: 53445363
smiles: CC1=CC=CC=C1C1CCC(CC1)C1CCC(=O)CC1
name:
3~2~-Methyl-1~2~,1~3~,1~5~,1~6~,2~1~,2~2~,2~3~,2~4~,2~5~,2~6~-decahydro[1~1~,2~1~:2~4~,3~1~-terphenyl]-1~4~(1~1~H)-one

inchi:
InChI=1S/C19H26O/c1-14-4-2-3-5-19(14)17-8-6-15(7-9-17)16-10-12-18(20)13-11-16/h2-5,15-17H,6-13H2,1H3/t15-,17+


name: (2Z)-2-Benzylidene-4-methyl-3-oxo-N-phenylpentanamide
cas: 125971-57-5
chemspiderid: 9241440
dtxsid: DTXSID90635269
formula: C19H19N1O2
inchikey: SMUFHBOCNIUNPT-UHFFFAOYSA-N
norman_susdat_id: NS00009861
pubchem_cid: 53394866
smiles: CC(C)C(=O)C(=Cc1ccccc1)C(=O)Nc1ccccc1
inchi:
InChI=1S/C19H19NO2/c1-14(2)18(21)17(13-15-9-5-3-6-10-15)19(22)20-16-11-7-4-8-12-16/h3-14H,1-2H3,(H,20,22)


cas: 125971-95-1
chemspiderid: 3295246
dtxsid: DTXSID70436296
formula: C40H47F1N2O5
inchikey: NPPZOMYSGNZDKY-UHFFFAOYSA-N
norman_susdat_id: NS00001342
pubchem_cid: 4080467
smiles: CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CCC1CC(CC(=O)OC(C)(C)C)OC(C)(C)O1)-c1ccccc1
name:
tert-Butyl [(4R,6R)-6-{2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]ethyl}-2,2-dimethyl-1,3-dioxan-4-yl]acetate

inchi:
InChI=1S/C40H47FN2O5/c1-26(2)36-35(38(45)42-30-16-12-9-13-17-30)34(27-14-10-8-11-15-27)37(28-18-20-29(41)21-19-28)43(36)23-22-31-24-32(47-40(6,7)46-31)25-33(44)48-39(3,4)5/h8-21,26,31-32H,22-25H2,1-7H3,(H,42,45)


name: Intoplicine
cas: 125974-72-3
chebiid: CHEBI:135474
dtxsid: DTXSID80155022
formula: C21H24N4O
inchikey: QROONAIPJKQFMC-UHFFFAOYSA-N
norman_susdat_id: NS00068698
smiles: Cc1cnc(NCCCN(C)C)c2c1[nH]c1ccc3cc(O)ccc3c12
inchi:
InChI=1S/C21H24N4O/c1-13-12-23-21(22-9-4-10-25(2)3)19-18-16-7-6-15(26)11-14(16)5-8-17(18)24-20(13)19/h5-8,11-12,24,26H,4,9-10H2,1-3H3,(H,22,23)


cas: 1259933-16-8
formula: C22H14F3NO5
inchikey: NEBUOXBYNAHKFV-NRFANRHFSA-N
norman_susdat_id: NS00073357
pubchem_cid: 49836093
smiles: O=C1N(Cc2ccc(C(F)(F)F)o2)c2ccccc2[C@]12COc1cc3c(cc12)OCO3
name:
1-{[5-(trifluoromethyl)furan-2-yl]methyl}-1,2-dihydro-6',10',12'-trioxaspiro[indole-3,4'-tricyclo[7.3.0.0³,?]dodecane]-1'(9'),2',7'-trien-2-one

inchi:
InChI=1S/C22H14F3NO5/c23-22(24,25)19-6-5-12(31-19)9-26-15-4-2-1-3-13(15)21(20(26)27)10-28-16-8-18-17(7-14(16)21)29-11-30-18/h1-8H,9-11H2/t21-/m0/s1


name: 4,4-Bis(4-hydroxyphenyl)valeric acid
cas: 126-00-1
chebiid: CHEBI:34721
chemspiderid: 60518
dtxsid: DTXSID0022436
formula: C17H18O4
inchikey: VKOUCJUTMGHNOR-UHFFFAOYSA-N
norman_susdat_id: NS00013607
pubchem_cid: 67174
smiles: CC(CCC(O)=O)(c1ccc(O)cc1)c2ccc(O)cc2
inchi:
InChI=1S/C17H18O4/c1-17(11-10-16(20)21,12-2-6-14(18)7-3-12)13-4-8-15(19)9-5-13/h2-9,18-19H,10-11H2,1H3,(H,20,21)


name: Cycrimine hydrochloride
cas: 126-02-3
chebiid: CHEBI:59693
formula: C19H29NO.ClH
inchikey: WBCWFMFZMRFRLT-UHFFFAOYSA-N
norman_susdat_id: NS00079175
smiles: Cl.OC(CCN1CCCCC1)(C2CCCC2)c3ccccc3
inchi:
InChI=1/C19H29NO.ClH/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;1H


name: a-[2-(dimethylamino)-1-methylethyl]-a-phenylphenethyl alcohol
cas: 126-04-5
dtxsid: DTXSID90865908
formula: C19H25NO
inchikey: INTCGJHAECYOBW-UHFFFAOYSA-N
norman_susdat_id: NS00041229
pubchem_cid: 4945
smiles: OC(C=1C=CC=CC1)(CC=2C=CC=CC2)C(C)CN(C)C
inchi:
InChI=1/C19H25NO/c1-16(15-20(2)3)19(21,18-12-8-5-9-13-18)14-17-10-6-4-7-11-17/h4-13,16,21H,14-15H2,1-3H3


name: Griseofulvin
cas: 126-07-8
chebiid: CHEBI:27779
chemspiderid: 389934
dtxsid: DTXSID8020674
formula: C17H17Cl1O6
inchikey: DDUHZTYCFQRHIY-RBHXEPJQSA-N
norman_susdat_id: NS00011725
pubchem_cid: 441140
smiles: C[C@@H]1CC(=O)C=C([C@]12C(=O)c3c(cc(c(c3O2)Cl)OC)OC)OC
inchi:
InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1


name: Anileridine dihydrochloride
cas: 126-12-5
chebiid: CHEBI:61208
chemspiderid: 29071
dtxsid: DTXSID50155034
formula: C22H28N2O2
inchikey: ZYTHLJLPPSSDIP-UHFFFAOYSA-N
norman_susdat_id: NS00024035
pubchem_cid: 91981309
smiles: [Cl-].[Cl-].CCOC(=O)C1(CCN(CCc2ccc(N)cc2)CC1)c1ccccc1.[H+].[H+]
inchi:
InChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3


name: Sucrose acetate isobutyrate
cas: 126-13-6
chemspiderid: 10814732
formula: C40H62O19
inchikey: UVGUPMLLGBCFEJ-UHFFFAOYSA-N
norman_susdat_id: NS00002654
pubchem_cid: 22061885
inchi:
InChI=1S/C40H62O19/c1-18(2)33(43)50-16-27-29(54-35(45)20(5)6)32(57-38(48)23(11)12)40(58-27,17-51-25(14)42)59-39-31(56-37(47)22(9)10)30(55-36(46)21(7)8)28(53-34(44)19(3)4)26(52-39)15-49-24(13)41/h18-23,26-32,39H,15-17H2,1-14H3

smiles:
CC(C)C(=O)OCC1OC(COC(C)=O)(OC2OC(COC(C)=O)C(OC(=O)C(C)C)C(OC(=O)C(C)C)C2OC(=O)C(C)C)C(OC(=O)C(C)C)C1OC(=O)C(C)C


name: Sucrose octaacetate
cas: 126-14-7
chemspiderid: 190652
dtxsid: DTXSID3042423
formula: C28H38O19
inchikey: ZIJKGAXBCRWEOL-UHFFFAOYSA-N
norman_susdat_id: NS00014139
pubchem_cid: 219904
inchi:
InChI=1S/C28H38O19/c1-12(29)37-9-20-22(40-15(4)32)24(42-17(6)34)25(43-18(7)35)27(45-20)47-28(11-39-14(3)31)26(44-19(8)36)23(41-16(5)33)21(46-28)10-38-13(2)30/h20-27H,9-11H2,1-8H3/t20-,21-,22-,23-,24+,25-,26+,27-,28+/m1/s1

smiles:
CC(=O)OC[C@H]1O[C@H](O[C@]2(COC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O


name: Solasodine
cas: 126-17-0
chebiid: CHEBI:9190
formula: C27H43NO2
inchikey: KWVISVAMQJWJSZ-VKROHFNGSA-N
norman_susdat_id: NS00041398
pubchem_cid: 442985
smiles: OC1CC2=CCC3C(CCC4(C)C3CC5OC6(NCC(C)CC6)C(C)C54)C2(C)CC1
inchi:
InChI=1/C27H43NO2/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/h5,16-17,19-24,28-29H,6-15H2,1-4H3


name: (25R)-5ß-spirostan-3ß-ol
cas: 126-18-1
chebiid: CHEBI:28933
formula: C27H44O3
inchikey: GMBQZIIUCVWOCD-UQHLGXRBSA-N
norman_susdat_id: NS00079192
inchi:
InChI=1/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3

smiles:
C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC[C@@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C


name: (25S)-5ß-spirostan-3ß-ol
cas: 126-19-2
chebiid: CHEBI:15578
formula: C27H44O3
inchikey: GMBQZIIUCVWOCD-WWASVFFGSA-N
norman_susdat_id: NS00079370
inchi:
InChI=1/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3

smiles:
C[C@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC[C@@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C


name: Oxethazaine
cas: 126-27-2
chebiid: CHEBI:31947
chemspiderid: 4460
dtxsid: DTXSID0025818
formula: C28H41N3O3
inchikey: FTLDJPRFCGDUFH-UHFFFAOYSA-N
norman_susdat_id: NS00010381
pubchem_cid: 4621
smiles: CC(C)(Cc1ccccc1)N(C)C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc2ccccc2
inchi:
InChI=1S/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3


cas: 126-29-4
chebiid: CHEBI:35288
dtxsid: DTXSID20861771
formula: C40H56O4
inchikey: SZCBXWMUOPQSOX-WVJDLNGLSA-N
norman_susdat_id: NS00070421
pubchem_cid: 448438
name:
6-(18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl)-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

inchi:
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1

smiles:
CC(/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C


name: Trisilver citrate
cas: 126-45-4
formula: C6H8O7.3Ag
inchikey: QUTYHQJYVDNJJA-UHFFFAOYSA-K
norman_susdat_id: NS00079185
smiles: [Ag+].[Ag+].[Ag+].OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-]
inchi:
InChI=1/C6H8O7.3Ag/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;3*+1/p-3


name: Prephenic acid
cas: 126-49-8
dtxsid: DTXSID60894109
formula: C10H10O6
inchikey: FPWMCUPFBRFMLH-HDKIZWTHSA-N
norman_susdat_id: NS00073261
smiles: O=C(O)C(=O)C[C@@]1(C(=O)O)C=C[C@@H](O)C=C1
inchi:
InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/t6-,10-


name: Hexakis(2-ethylbutyl) diorthosilicate
cas: 126-51-2
formula: C36H78O7Si2
inchikey: YLICFGVKGAMFNE-UHFFFAOYSA-N
norman_susdat_id: NS00041230
pubchem_cid: 101600
smiles: O(CCC(C)CC)[Si](OCCC(C)CC)(OCCC(C)CC)O[Si](OCCC(C)CC)(OCCC(C)CC)OCCC(C)CC
inchi:
InChI=1/C36H78O7Si2/c1-13-31(7)19-25-37-44(38-26-20-32(8)14-2,39-27-21-33(9)15-3)43-45(40-28-22-34(10)16-4,41-29-23-35(11)17-5)42-30-24-36(12)18-6/h31-36H,13-30H2,1-12H3


name: Tripelargonin
cas: 126-53-4
chemspiderid: 29083
dtxsid: DTXSID50155039
formula: C30H56O6
inchikey: YRIMSXJXBHUHJT-UHFFFAOYSA-N
norman_susdat_id: NS00024041
pubchem_cid: 31350
smiles: CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)OC(=O)CCCCCCCC
inchi:
InChI=1S/C30H56O6/c1-4-7-10-13-16-19-22-28(31)34-25-27(36-30(33)24-21-18-15-12-9-6-3)26-35-29(32)23-20-17-14-11-8-5-2/h27H,4-26H2,1-3H3


name: Nonanoic acid, 2-ethyl-2-[[(1-oxononyl)oxy]methyl]-1,3-propanediyl ester
cas: 126-57-8
chemspiderid: 29084
dtxsid: DTXSID8027038
formula: C33H62O6
inchikey: KDMAJIXYCNOVJB-UHFFFAOYSA-N
norman_susdat_id: NS00007192
pubchem_cid: 31351
smiles: CCCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC
inchi:
InChI=1S/C33H62O6/c1-5-9-12-15-18-21-24-30(34)37-27-33(8-4,28-38-31(35)25-22-19-16-13-10-6-2)29-39-32(36)26-23-20-17-14-11-7-3/h5-29H2,1-4H3


name: Phosphonic acid, P-(2-ethylhexyl)-, bis(2-ethylhexyl) ester
cas: 126-63-6
chemspiderid: 71285
dtxsid: DTXSID40861773
formula: C24H51O3P1
inchikey: GOCVCBDBQYEFQD-UHFFFAOYSA-N
norman_susdat_id: NS00009443
pubchem_cid: 78952
smiles: CCCCC(CC)COP(=O)(CC(CC)CCCC)OCC(CC)CCCC
inchi:
InChI=1S/C24H51O3P/c1-7-13-16-22(10-4)19-26-28(25,21-24(12-6)18-15-9-3)27-20-23(11-5)17-14-8-2/h22-24H,7-21H2,1-6H3


name: 1,3-bis(3-(2,3-epoxypropoxy)propyl)-1,1,3,3-tetramethyldisiloxane
cas: 126-80-7
dtxsid: DTXSID80883318
formula: C16H34O5Si2
inchikey: MFIBZDZRPYQXOM-UHFFFAOYSA-N
norman_susdat_id: NS00041238
pubchem_cid: 61068
smiles: O(CCC[Si](O[Si](C)(C)CCCOCC1OC1)(C)C)CC2OC2
inchi:
InChI=1/C16H34O5Si2/c1-22(2,9-5-7-17-11-15-13-19-15)21-23(3,4)10-6-8-18-12-16-14-20-16/h15-16H,5-14H2,1-4H3


name: Carminic acid
cas: 1260-17-9
chemspiderid: 8430568
dtxsid: DTXSID9022817
formula: C22H20O13
inchikey: DGQLVPJVXFOQEV-UHFFFAOYSA-N
norman_susdat_id: NS00007229
pubchem_cid: 14950
smiles: Cc1c(C(O)=O)c(O)cc2C(=O)c3c(O)c(O)c(C4OC(CO)C(O)C(O)C4O)c(O)c3C(=O)c12
inchi:
InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)


cas: 1260-35-1
formula: C22H25ClN5O7
inchikey: FLXMHYAPIQKKCZ-UHFFFAOYSA-N
norman_susdat_id: NS00044945
pubchem_cid: 102077
smiles: O=C(OC)CCN(C1=CC=C(N=NC2=CC=C(C=C2Cl)[N+](=O)[O-])C(=C1)NC(=O)C)CCC(=O)OC
name:
Methyl N-[3-(acetylamino)-4-[(2-chloro-4-nitrophenyl)azo]phenyl]-N-(3-methoxy-3-oxopropyl)-ß-alaninate

inchi:
InChI=1/C22H24ClN5O7/c1-14(29)24-20-13-15(27(10-8-21(30)34-2)11-9-22(31)35-3)4-7-19(20)26-25-18-6-5-16(28(32)33)12-17(18)23/h4-7,12-13H,8-11H2,1-3H3,(H,24,29)


name: Vonoprazan
cas: 1260141-27-2
chebiid: CHEBI:136048
dtxsid: DTXSID20236869
formula: C17H16FN3O2S
inchikey: BFDBKMOZYNOTPK-UHFFFAOYSA-N
norman_susdat_id: NS00072113
pubchem_cid: 15981397
smiles: CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1
inchi:
InChI=1S/C17H16FN3O2S/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14/h2-9,11-12,19H,10H2,1H3


name: Birinapant
cas: 1260251-31-7
dtxsid: DTXSID30155057
formula: C42H56F2N8O6
inchikey: PKWRMUKBEYJEIX-DXXQBUJASA-N
norman_susdat_id: NS00073133
pubchem_cid: 49836020
inchi:
InChI=1S/C42H56F2N8O6/c1-7-33(49-39(55)21(3)45-5)41(57)51-19-27(53)15-25(51)17-31-29-11-9-23(43)13-35(29)47-37(31)38-32(30-12-10-24(44)14-36(30)48-38)18-26-16-28(54)20-52(26)42(58)34(8-2)50-40(56)22(4)46-6/h9-14,21-22,25-28,33-34,45-48,53-54H,7-8,15-20H2,1-6H3,(H,49,55)(H,50,56)/t21-,22-,25-,26-,27-,28-,33-,34-/m0/s1

smiles:
CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](O)CN2C(=O)[C@H](CC)NC(=O)[C@H](C)NC)[nH]c2cc(F)ccc12


name: 2,2'-Methylenebis(4,6-di-tert-butyl-phenyl)-2- ethylhexyl phosphite
cas: 126050-54-2
chemspiderid: 14524461
dtxsid: DTXSID2051637
formula: C37H59O3P1
inchikey: LOMJGCFEVIUZMW-UHFFFAOYNA-N
norman_susdat_id: NS00021582
pubchem_cid: NA
smiles: CCCCC(CC)COP1OC2=C(CC3=C(O1)C(=CC(=C3)C(C)(C)C)C(C)(C)C)C=C(C=C2C(C)(C)C)C(C)(C)C
inchi:
InChI=1S/C37H59O3P/c1-15-17-18-25(16-2)24-38-41-39-32-26(20-28(34(3,4)5)22-30(32)36(9,10)11)19-27-21-29(35(6,7)8)23-31(33(27)40-41)37(12,13)14/h20-23,25H,15-19,24H2,1-14H3/t25-/m1/s1


cas: 126054-77-1
formula: C21H36O10
inchikey: QNBLVYVBWDIWDM-UHFFFAOYSA-N
norman_susdat_id: NS00097702
smiles: CC1(C2CC(CCC(C2CC1=O)(CO)O)C(C)(C)OC3C(C(C(C(O3)CO)O)O)O)O
name:
3,8-dihydroxy-8-(hydroxymethyl)-3-methyl-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulen-2-one

inchi:
InChI=1S/C21H36O10/c1-19(2,31-18-17(27)16(26)15(25)13(8-22)30-18)10-4-5-21(29,9-23)12-7-14(24)20(3,28)11(12)6-10/h10-13,15-18,22-23,25-29H,4-9H2,1-3H3


cas: 126066-30-6
dtxsid: DTXSID30882851
norman_susdat_id: NS00109969
name:
Poly[oxy[trifluoro(trifluoromethyl)-1,2-ethanediyl]], .alpha.-[1,2,2,2-tetrafluoro-1-(hydroxymethyl)ethyl]-.omega.-[tetrafluoro(trifluoromethyl)ethoxy]-


name: 5-Hydroxy-N-(1-hydroxyethylidene)-5-iminonorvaline
cas: 12607-92-0
chebiid: CHEBI:21553
dtxsid: DTXSID40956739
formula: C7H12N2O4
inchikey: KSMRODHGGIIXDV-YFKPBYRVSA-N
norman_susdat_id: NS00068809
pubchem_cid: 182230
smiles: CC(=O)N[C@@H](CCC(N)=O)C(=O)O
inchi:
InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1


cas: 1261240-30-5
chemspiderid: 32697491
dtxsid: DTXSID70889283
formula: C37H46O5
inchikey: BWBGTUYNAMKJAI-UHFFFAOYSA-N
norman_susdat_id: NS00003765
pubchem_cid: 72942006
smiles: CC(C)(C)c1ccc2OC(=O)C(c2c1)c1cc(ccc1OC(=O)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)C(C)(C)C
name:
Benzoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 4-(1,1-dimethylethyl)-2-[5-(1,1-dimethylethyl)-2,3-dihydro-2-oxo-3-benzofuranyl]phenyl ester

inchi:
InChI=1S/C37H46O5/c1-34(2,3)22-13-15-28(24(19-22)30-25-20-23(35(4,5)6)14-16-29(25)42-33(30)40)41-32(39)21-17-26(36(7,8)9)31(38)27(18-21)37(10,11)12/h13-20,30,38H,1-12H3


cas: 1261351-28-3
chemspiderid: 35467088
dtxsid: DTXSID50858558
formula: C25H34N6O3
inchikey: XWSVFUHSNIIXMW-UHFFFAOYSA-N
norman_susdat_id: NS00014943
pubchem_cid: 71752929
smiles: CCCC1=NC(=C2N1NC(=NC2=O)C3=C(C=CC(=C3)C(=O)CN4CCN(CC4)CC)OCC)C
name:
2-{2-Ethoxy-5-[(4-ethylpiperazin-1-yl)acetyl]phenyl}-5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(1H)-one

inchi:
InChI=1S/C25H34N6O3/c1-5-8-22-26-17(4)23-25(33)27-24(28-31(22)23)19-15-18(9-10-21(19)34-7-3)20(32)16-30-13-11-29(6-2)12-14-30/h9-10,15H,5-8,11-14,16H2,1-4H3,(H,27,28,33)


name: Ethyl 2-{n-methyl-2-[5-(tetradecyloxy)furan-2-carbonyloxy]acetamido}acetate
cas: 1261491-89-7
formula: C26H43NO7
inchikey: FYJLDICZGDFWKP-UHFFFAOYSA-N
norman_susdat_id: NS00073424
pubchem_cid: 89497391
smiles: CCCCCCCCCCCCCCOc1ccc(C(=O)OCC(=O)N(C)CC(=O)OCC)o1
inchi:
InChI=1S/C26H43NO7/c1-4-6-7-8-9-10-11-12-13-14-15-16-19-32-25-18-17-22(34-25)26(30)33-21-23(28)27(3)20-24(29)31-5-2/h17-18H,4-16,19-21H2,1-3H3


name: 2,2'-thiobis[4-dodecylphenol]
cas: 1262-31-3
dtxsid: DTXSID50155115
formula: C36H58O2S
inchikey: QDRFHDDAGLWIAJ-UHFFFAOYSA-N
norman_susdat_id: NS00044978
pubchem_cid: 102078
smiles: OC1=CC=C(C=C1SC2=CC(=CC=C2O)CCCCCCCCCCCC)CCCCCCCCCCCC
inchi:
InChI=1/C36H58O2S/c1-3-5-7-9-11-13-15-17-19-21-23-31-25-27-33(37)35(29-31)39-36-30-32(26-28-34(36)38)24-22-20-18-16-14-12-10-8-6-4-2/h25-30,37-38H,3-24H2,1-2H3


name: Tetrakis(2-methyl-2-phenylpropyl)stannane
cas: 1262-78-8
dtxsid: DTXSID7061643
formula: C40H52Sn
inchikey: HFCIGWLFXFUKOG-UHFFFAOYSA-N
norman_susdat_id: NS00044228
pubchem_cid: NA
smiles: C=1C=CC(=CC1)C(C)(C)C[Sn](CC(C=2C=CC=CC2)(C)C)(CC(C=3C=CC=CC3)(C)C)CC(C=4C=CC=CC4)(C)C
inchi:
InChI=1/4C10H13.Sn/c4*1-10(2,3)9-7-5-4-6-8-9;/h4*4-8H,1H2,2-3H3;/rC40H52Sn/c1-37(2,33-21-13-9-14-22-33)29-41(30-38(3,4)34-23-15-10-16-24-34,31-39(5,6)35-25-17-11-18-26-35)32-40(7,8)36-27-19-12-20-28-36/h9-28H,29-32H2,1-8H3


name: LY-2886721
cas: 1262036-49-6
dtxsid: DTXSID70155117
formula: C18H16F2N4O2S
inchikey: NIDRNVHMMDAAIK-YPMLDQLKSA-N
norman_susdat_id: NS00072934
pubchem_cid: 49837968
smiles: NC1=N[C@@]2(c3cc(NC(=O)c4ccc(F)cn4)ccc3F)COC[C@H]2CS1
inchi:
InChI=1S/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25)/t10-,18-/m0/s1


name: Remikiren
cas: 126222-34-2
chebiid: CHEBI:8803
dtxsid: DTXSID40869734
formula: C33H50N4O6S
inchikey: UXIGZRQVLGFTOU-VQXQMPIVSA-N
norman_susdat_id: NS00069858
pubchem_cid: 6324659
inchi:
InChI=1S/C33H50N4O6S/c1-33(2,3)44(42,43)20-25(16-22-10-6-4-7-11-22)31(40)37-28(18-26-19-34-21-35-26)32(41)36-27(17-23-12-8-5-9-13-23)30(39)29(38)24-14-15-24/h4,6-7,10-11,19,21,23-25,27-30,38-39H,5,8-9,12-18,20H2,1-3H3,(H,34,35)(H,36,41)(H,37,40)/t25-,27+,28+,29+,30-/m1/s1

smiles:
CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1


cas: 1262414-04-9
formula: C25H31N3O5
inchikey: KJKKMMMRWISKRF-FQEVSTJZSA-N
norman_susdat_id: NS00073474
pubchem_cid: 49871973
smiles: CCc1cc(-c2noc(-c3cc(OC)nc(C4CCCC4)c3)n2)cc(C)c1OC[C@@H](O)CO
name:
3-{4-[5-(2-cyclopentyl-6-methoxypyridin-4-yl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy}propane-1,2-diol

inchi:
InChI=1S/C25H31N3O5/c1-4-16-10-18(9-15(2)23(16)32-14-20(30)13-29)24-27-25(33-28-24)19-11-21(17-7-5-6-8-17)26-22(12-19)31-3/h9-12,17,20,29-30H,4-8,13-14H2,1-3H3/t20-/m0/s1


name: Potassium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl sulfate
cas: 1262446-13-8
dtxsid: DTXSID60858140
formula: C10H4F17KO4S
inchikey: CVPBVWATOIWJSM-UHFFFAOYSA-M
norman_susdat_id: NS00110927
smiles: [K+].[O-]S(=O)(=O)OCCC(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/C10H5F17O4S.K/c11-3(12,1-2-31-32(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,(H,28,29,30);/q;+1/p-1


name: Potassium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl sulfate
cas: 1262446-14-9
dtxsid: DTXSID90858138
formula: C12H4F21KO4S
inchikey: APYGSQQZJHVGKH-UHFFFAOYSA-M
norman_susdat_id: NS00111952
smiles: [K+].[O-]S(=O)(=O)OCCC(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/C12H5F21O4S.K/c13-3(14,1-2-37-38(34,35)36)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33;/h1-2H2,(H,34,35,36);/q;+1/p-1


name: Ethyl 4-[(nonafluorobutyl)sulfanyl]benzoate
cas: 1262679-06-0
dtxsid: DTXSID60896087
formula: C13H9F9O2S
inchikey: WIKFLLRFLVLBKC-UHFFFAOYSA-N
norman_susdat_id: NS00111094
smiles: CCOC(=O)c1ccc(SC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
inchi:
InChI=1S/C13H9F9O2S/c1-2-24-9(23)7-3-5-8(6-4-7)25-13(21,22)11(16,17)10(14,15)12(18,19)20/h3-6H,2H2,1H3


name: Penitrem A
cas: 12627-35-9
chebiid: CHEBI:176948
dtxsid: DTXSID00320093
formula: C37H44ClNO6
inchikey: JDUWHZOLEDOQSR-JKPSMKLGSA-N
norman_susdat_id: NS00075363
inchi:
InChI=1/C37H44ClNO6/c1-15(2)28-27(40)31-37(45-31)23(43-28)9-10-33(6)34(7)18(8-11-35(33,37)41)29-25-24-21(39-30(25)34)14-20(38)17-12-16(3)19-13-22(32(4,5)44-29)36(19,42)26(17)24/h14,18-19,22-23,27-29,31,39-42H,1,3,8-13H2,2,4-7H3/t18-,19+,22+,23-,27-,28+,29-,31+,33+,34+,35-,36+,37-/s2

smiles:
[H][C@]12C[C@@]3([H])[C@@]1(O)C1=C(CC2=C)C(Cl)=CC2=C1C1=C(N2)[C@@]2(C)[C@@]([H])(CC[C@@]4(O)[C@@]56O[C@@H]5[C@@H](O)[C@H](O[C@@]6([H])CC[C@]24C)C(C)=C)[C@]1([H])OC3(C)C


name: Triton X-301
cas: 12627-38-2
chemspiderid: 145863
dtxsid: DTXSID10155131
formula: C16H26O5S1
inchikey: PQOBBMHTPLNVQU-UHFFFAOYSA-N
norman_susdat_id: NS00014081
pubchem_cid: 166722
smiles: [Na+].CC(C)(C)CC(C)(C)c1ccc(OCCO[S]([O-])(=O)=O)cc1
inchi:
InChI=1S/C16H26O5S.Na/c1-15(2,3)12-16(4,5)13-6-8-14(9-7-13)20-10-11-21-22(17,18)19;/h6-9H,10-12H2,1-5H3,(H,17,18,19);/q;+1/p-1


name: 1-[(4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononanoyl)oxy]pyrrolidine-2,5-dione
cas: 1262770-54-6
dtxsid: DTXSID40746197
formula: C13H8F13NO4
inchikey: ATDSDUMFZUDFRA-UHFFFAOYSA-N
norman_susdat_id: NS00110238
smiles: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(=O)ON1C(=O)CCC1=O
inchi:
InChI=1S/C13H8F13NO4/c14-8(15,4-3-7(30)31-27-5(28)1-2-6(27)29)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h1-4H2


cas: 1262873-06-2
formula: C26H36F2O6
inchikey: BKVUSNOUTQMSBE-XCMGCKIWSA-N
norman_susdat_id: NS00073473
pubchem_cid: 50902259
smiles: CC(C)OC(=O)CCC[C@H]1CC[C@H]2[C@H](C[C@@H](O)[C@@H]2/C=C/[C@@H](O)COc2cc(F)ccc2F)OC1
name:
Propan-2-yl 4-{6-[4-(2,5-difluorophenoxy)-3-hydroxybut-1-en-1-yl]-7-hydroxy-octahydro-2h-cyclopenta[b]oxepin-3-yl}butanoate

inchi:
InChI=1S/C26H36F2O6/c1-16(2)34-26(31)5-3-4-17-6-9-21-20(23(30)13-24(21)32-14-17)10-8-19(29)15-33-25-12-18(27)7-11-22(25)28/h7-8,10-12,16-17,19-21,23-24,29-30H,3-6,9,13-15H2,1-2H3/b10-8+/t17-,19+,20+,21+,23+,24-/m0/s1


cas: 1262985-23-8
chemspiderid: 29340605
dtxsid: DTXSID40679577
formula: C30H20Cl3F2N3O4S1
inchikey: PPUPUTQAJAIAIF-UHFFFAOYSA-N
norman_susdat_id: NS00008352
pubchem_cid: 51001026
smiles: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(cc23)-c2ccc(Cl)cc2)c1F
name:
N-{3-[5-(4-Chlorophenyl)-1-(2,6-dichlorobenzoyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl}propane-1-sulfonamide

inchi:
InChI=1S/C30H20Cl3F2N3O4S/c1-2-12-43(41,42)37-24-11-10-23(34)26(27(24)35)28(39)20-15-38(30(40)25-21(32)4-3-5-22(25)33)29-19(20)13-17(14-36-29)16-6-8-18(31)9-7-16/h3-11,13-15,37H,2,12H2,1H3


cas: 1262985-24-9
chemspiderid: 28537468
dtxsid: DTXSID80679576
formula: C24H16Br1Cl2F2N3O4S1
inchikey: UNMVKSILGFGKIZ-UHFFFAOYSA-N
norman_susdat_id: NS00008371
pubchem_cid: 51001025
smiles: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(Br)cc23)c1F
name:
N-{3-[5-Bromo-1-(2,6-dichlorobenzoyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl}propane-1-sulfonamide

inchi:
InChI=1S/C24H16BrCl2F2N3O4S/c1-2-8-37(35,36)31-18-7-6-17(28)20(21(18)29)22(33)14-11-32(23-13(14)9-12(25)10-30-23)24(34)19-15(26)4-3-5-16(19)27/h3-7,9-11,31H,2,8H2,1H3


name: Estradiol diundecanoate
cas: 1263-57-6
dtxsid: DTXSID70925498
formula: C40H64O4
inchikey: PWQIMJUJIMPDSQ-OBRFQGJBSA-N
norman_susdat_id: NS00044979
pubchem_cid: 66422
smiles: O=C(OC1=CC=C2C(=C1)CCC3C2CCC4(C)C(OC(=O)CCCCCCCCCC)CCC34)CCCCCCCCCC
inchi:
InChI=1/C40H64O4/c1-4-6-8-10-12-14-16-18-20-38(41)43-32-23-25-33-31(30-32)22-24-35-34(33)28-29-40(3)36(35)26-27-37(40)44-39(42)21-19-17-15-13-11-9-7-5-2/h23,25,30,34-37H,4-22,24,26-29H2,1-3H3


name: Dimethyl 7,12-diethyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropionate
cas: 1263-63-4
dtxsid: DTXSID30889365
formula: C36H48N4O4
inchikey: KXDBUXFHLISPRG-UHFFFAOYSA-N
norman_susdat_id: NS00044229
pubchem_cid: NA
smiles: O=C(OC)CCC=1C2=NC(=CC3=NC(=CC4=NC(=CC5=NC(=C2)C(=C5C)CCC(=O)OC)C(=C4C)CC)C(=C3C)CC)C1C
inchi:
InChI=1/C36H40N4O4/c1-9-23-19(3)27-15-28-21(5)25(11-13-35(41)43-7)33(39-28)18-34-26(12-14-36(42)44-8)22(6)30(40-34)17-32-24(10-2)20(4)29(38-32)16-31(23)37-27/h15-18H,9-14H2,1-8H3


name: Oxyacanthan, 6,6'7,12'-tetramethoxy-2,2'-dimethyl-
cas: 1263-80-5
chebiid: CHEBI:7712
chemspiderid: 90581
dtxsid: DTXSID50155135
formula: C38H42N2O6
inchikey: FBCXFKWMGIWMJQ-IHLOFXLRSA-N
norman_susdat_id: NS00094715
pubchem_cid: 100231
smiles: COC1=C2OC3=CC=C(C[C@@H]4N(C)CCC5=CC(OC)=C(OC)C(OC6=C(OC)C=C7CCN(C)[C@H](CC(C=C1)=C2)C7=C6)=C45)C=C3
inchi:
InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)18-24-9-12-31(41-3)33(19-24)45-27-10-7-23(8-11-27)17-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30+/m1/s1


name: Paromomycin sulfate
cas: 1263-89-4
dtxsid: DTXSID5047829
formula: C23H47N5O18S
inchikey: LJRDOKAZOAKLDU-UDXJMMFXSA-N
norman_susdat_id: NS00076342
inchi:
InChI=1S/C23H45N5O14.H2O4S/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22;1-5(2,3)4/h5-23,29-36H,1-4,24-28H2;(H2,1,2,3,4)/t5-,6+,7+,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+;/m1./s1

smiles:
OS(O)(=O)=O.NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O


name: Clodinafop-propargyl
cas: 126301-94-8
chebiid: CHEBI:132921
chemspiderid: 83449
dtxsid: DTXSID6032354
formula: C17H13Cl1F1N1O4
inchikey: JBDHZKLJNAIJNC-LLVKDONJSA-N
norman_susdat_id: NS00000112
pubchem_cid: 92431
smiles: C[C@H](C(=O)OCC#C)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)Cl)F
inchi:
InChI=1S/C17H13ClFNO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3/t11-/m1/s1


cas: 126323-49-7
dtxsid: DTXSID80882664
norman_susdat_id: NS00111659
name:
Propane, 1,1,1,2,2-pentafluoro-3-(trifluorovinyloxy)-, copolymer with perfluoroethene (having 1,000 or more of number average molecular weight also insoluble in water, fat-soluble solvent, universally applicable solvent, acid and alkali)


name: SKF-107457
cas: 126333-28-6
dtxsid: DTXSID80155143
formula: C29H47N5O7
inchikey: IUDCAKKZLXFOQA-QJAPXLAMSA-N
norman_susdat_id: NS00069602
pubchem_cid: 444196
inchi:
InChI=1S/C29H47N5O7/c1-16(2)24(28(39)34-25(17(3)4)29(40)41-7)33-23(36)14-13-22(35)21(15-20-11-9-8-10-12-20)32-27(38)19(6)31-26(37)18(5)30/h8-12,16-19,21-22,24-25,35H,13-15,30H2,1-7H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)/t18-,19-,21-,22-,24-,25-/m0/s1

smiles:
COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(C)C)C(C)C


name: (Tridecafluorohexyl)phosphonic acid--4-methylaniline (1/1)
cas: 1263361-02-9
dtxsid: DTXSID40895614
formula: C13H11F13NO3P
inchikey: FGPWDBUGVSWIGE-UHFFFAOYSA-N
norman_susdat_id: NS00110384
smiles: Cc1ccc(N)cc1.OP(O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C7H9N.C6H2F13O3P/c1-6-2-4-7(8)5-3-6;7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h2-5H,8H2,1H3;(H2,20,21,22)


name: (Heptadecafluorooctyl)phosphonic acid--4-methylaniline (1/1)
cas: 1263361-03-0
dtxsid: DTXSID20895652
formula: C15H11F17NO3P
inchikey: HCQGOEPPLQBECU-UHFFFAOYSA-N
norman_susdat_id: NS00109701
smiles: Cc1ccc(N)cc1.OP(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/C8H2F17O3P.C7H9N/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;1-6-2-4-7(8)5-3-6/h(H2,26,27,28);2-5H,8H2,1H3


name: R 82913
cas: 126347-69-1
dtxsid: DTXSID30155158
formula: C16H20ClN3S
inchikey: RCSLUNOLLUVOOG-NSHDSACASA-N
norman_susdat_id: NS00071645
pubchem_cid: 3000237
smiles: CC(C)=CCN1Cc2cc(Cl)cc3nc(S)n(c23)C[C@@H]1C
inchi:
InChI=1S/C16H20ClN3S/c1-10(2)4-5-19-9-12-6-13(17)7-14-15(12)20(8-11(19)3)16(21)18-14/h4,6-7,11H,5,8-9H2,1-3H3,(H,18,21)/t11-/m0/s1


name: Disodium 4,4'-bis[[6-anilino-1,4-dihydro-4-oxo-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate
cas: 1264-32-0
dtxsid: DTXSID70889445
formula: C32H26N10O8S2
inchikey: YUZILKLGVPUFOT-YHPRVSEPSA-L
norman_susdat_id: NS00044946
pubchem_cid: NA
inchi:
InChI=1/C32H26N10O8S2.2Na/c43-31-39-27(33-21-7-3-1-4-8-21)37-29(41-31)35-23-15-13-19(25(17-23)51(45,46)47)11-12-20-14-16-24(18-26(20)52(48,49)50)36-30-38-28(40-32(44)42-30)34-22-9-5-2-6-10-22;;/h1-18H,(H,45,46,47)(H,48,49,50)(H3,33,35,37,39,41,43)(H3,34,36,38,40,42,44);;/q;2*+1/p-2

smiles:
[Na+].[Na+].O=C1N=C(NC=2C=CC=CC2)NC(=N1)NC3=CC=C(C=CC4=CC=C(C=C4S(=O)(=O)[O-])NC5=NC(=O)N=C(NC=6C=CC=CC6)N5)C(=C3)S(=O)(=O)[O-]


name: Methylmalonyl-coenzyme A
cas: 1264-45-5
chebiid: CHEBI:16625
chemspiderid: 110440
formula: C25H40N7O19P3S1
inchikey: MZFOKIKEPGUZEN-FBMOWMAESA-N
norman_susdat_id: NS00015149
pubchem_cid: 123909
inchi:
InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12?,13-,16-,17-,18+,22-/m1/s1

smiles:
OC(=O)C(C(=O)SCCN=C(CCN=C([C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O)O)O)C


name: Octanoyl-coenzyme A
cas: 1264-52-4
chebiid: CHEBI:15533
chemspiderid: 393007
formula: C29H50N7O17P3S1
inchikey: KQMZYOXOBSXMII-CECATXLMSA-N
norman_susdat_id: NS00015183
pubchem_cid: 445344
inchi:
InChI=1S/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1

smiles:
CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O


name: Decanoyl-coenzyme A
cas: 1264-57-9
chebiid: CHEBI:28493
chemspiderid: 389510
formula: C31H54N7O17P3S1
inchikey: CNKJPHSEFDPYDB-HSJNEKGZSA-N
norman_susdat_id: NS00014818
pubchem_cid: 164800
inchi:
InChI=1S/C31H54N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h18-20,24-26,30,41-42H,4-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t20-,24-,25-,26+,30-/m1/s1

smiles:
O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CCCCCCCCC


name: Erythromycin ethylsuccinate
cas: 1264-62-6
chebiid: CHEBI:31555
chemspiderid: 392006
dtxsid: DTXSID4022993
formula: C43H75N1O16
inchikey: NSYZCCDSJNWWJL-YXOIYICCSA-N
norman_susdat_id: NS00011662
pubchem_cid: 443953
inchi:
InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,32+,34+,35-,36-,37+,38-,40+,41-,42-,43-/m1/s1

smiles:
CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[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)OC(=O)CCC(=O)OCC)(C)O)C)C)O)(C)O


name: Colistinsulfat
cas: 1264-72-8
inchikey: XDJYMJULXQKGMM-UHFFFAOYSA-N
norman_susdat_id: NS00078796
smiles:
CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCN)NC1=O)C(C)O


name: Tetrapropan-2-yl [2-(3,5-di-tert-butyl-4-hydroxyphenyl)ethane-1,1-diyl]bis(phosphonate)
cas: 126411-13-0
dtxsid: DTXSID80925540
formula: C28H52O7P2
inchikey: YLJOVCWVJCDPLN-UHFFFAOYSA-N
norman_susdat_id: NS00069601
smiles: CC(C)OP(=O)(OC(C)C)C(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(OC(C)C)OC(C)C
inchi:
InChI=1S/C28H52O7P2/c1-18(2)32-36(30,33-19(3)4)25(37(31,34-20(5)6)35-21(7)8)17-22-15-23(27(9,10)11)26(29)24(16-22)28(12,13)14/h15-16,18-21,25,29H,17H2,1-14H3


name: SR 12813
cas: 126411-39-0
chebiid: CHEBI:77317
dtxsid: DTXSID90332221
formula: C24H42O7P2
inchikey: YQLJDECYQDRSBI-UHFFFAOYSA-N
norman_susdat_id: NS00069220
pubchem_cid: 446313
smiles: CCOP(=O)(OCC)C(=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(OCC)OCC
inchi:
InChI=1S/C24H42O7P2/c1-11-28-32(26,29-12-2)21(33(27,30-13-3)31-14-4)17-18-15-19(23(5,6)7)22(25)20(16-18)24(8,9)10/h15-17,25H,11-14H2,1-10H3


cas: 1264198-78-8
dtxsid: DTXSID40882726
norman_susdat_id: NS00110297
name:
2-Propenoic acid, polymer with butyl 2-propenoate and 2,5-furandione, .gamma.-.omega.-perfluoro-C8-14-alkyl esters, tert-Bu 2-ethylhexaneperoxoate-initiated, compds. with 2-(dimethylamino)ethanol


name: Mupirocin
cas: 12650-69-0
chebiid: CHEBI:7025
chemspiderid: 393914
dtxsid: DTXSID0046438
formula: C26H44O9
inchikey: MINDHVHHQZYEEK-HBBNESRFSA-N
norman_susdat_id: NS00005446
pubchem_cid: 446596
smiles: C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](CC(C)=CC(=O)OCCCCCCCCC(O)=O)[C@H](O)[C@@H]1O
inchi:
InChI=1S/C26H44O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29)/b16-13+/t17-,18-,19-,20-,21-,24+,25-,26-/m0/s1


name: 4-(1h-indole-2-carbonyl)-1-(2-methyl-1h-1,3-benzodiazol-6-yl)-1h-pyrazol-5-amine
cas: 1265229-25-1
formula: C20H16N6O
inchikey: BEMNJULZEQTDJY-UHFFFAOYSA-N
norman_susdat_id: NS00073159
pubchem_cid: 66555680
smiles: Cc1nc2ccc(-n3ncc(C(=O)c4cc5ccccc5[nH]4)c3N)cc2[nH]1
inchi:
InChI=1S/C20H16N6O/c1-11-23-16-7-6-13(9-17(16)24-11)26-20(21)14(10-22-26)19(27)18-8-12-4-2-3-5-15(12)25-18/h2-10,25H,21H2,1H3,(H,23,24)


name: Triflusulfuron-methyl
cas: 126535-15-7
chebiid: CHEBI:82047
chemspiderid: 83452
dtxsid: DTXSID2032502
formula: C17H19F3N6O6S1
inchikey: IMEVJVISCHQJRM-UHFFFAOYSA-N
norman_susdat_id: NS00000563
pubchem_cid: 92434
smiles: O=C(OC)c1cccc(c1S(=O)(=O)NC(=O)Nc2nc(nc(OCC(F)(F)F)n2)N(C)C)C
eea_notation: CAS_126535-15-7
inchi:
InChI=1S/C17H19F3N6O6S/c1-9-6-5-7-10(12(27)31-4)11(9)33(29,30)25-15(28)22-13-21-14(26(2)3)24-16(23-13)32-8-17(18,19)20/h5-7H,8H2,1-4H3,(H2,21,22,23,24,25,28)


name: Ciclesonide
cas: 126544-47-6
chebiid: CHEBI:31397
chemspiderid: 5293368
dtxsid: DTXSID9046659
formula: C32H44O7
inchikey: LUKZNWIVRBCLON-GXOBDPJESA-N
norman_susdat_id: NS00006507
pubchem_cid: 6918155
inchi:
InChI=1S/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3/t22-,23-,24-,26+,27+,29+,30-,31-,32+/m0/s1

smiles:
CC(C)C(=O)OCC(=O)[C@@]12O[C@@H](O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]21C)C1CCCCC1


name: Antimony barium tartrate
cas: 12655-04-8
formula: C8H4O12Sb2.Ba
inchikey: CEGNIOKZWKSQBA-UHFFFAOYSA-L
norman_susdat_id: NS00085408
smiles: [SbH3+3].[Ba+2].OC(C(O)C(=O)[O-])C(=O)[O-]
inchi:
InChI=1/C4H6O6.Ba.Sb.3H/c5-1(3(7)8)2(6)4(9)10;;;;;/h1-2,5-6H,(H,7,8)(H,9,10);;;;;/q;+2;+3;;;/p-2/rC4H6O6.Ba.H3Sb/c5-1(3(7)8)2(6)4(9)10;;/h1-2,5-6H,(H,7,8)(H,9,10);;1H3/q;+2;+3/p-2


name: Lead chromate molybdate sulfate red
cas: 12656-85-8
dtxsid: DTXSID9051321
formula: CrH6MoO12Pb3S
inchikey: YXGRUQPALKRXIZ-UHFFFAOYSA-L
norman_susdat_id: NS00074399
smiles: [PbH2++].[PbH2++].[PbH2++].[O-]S([O-])(=O)=O.[O-][Cr]([O-])(=O)=O.[O-][Mo]([O-])(=O)=O
inchi:
InChI=1S/Cr.Mo.H2O4S.8O.3Pb.6H/c;;1-5(2,3)4;;;;;;;;;;;;;;;;;/h;;(H2,1,2,3,4);;;;;;;;;;;;;;;;;/q;;;;;;;4*-1;3*+2;;;;;;/p-2


name: Pheniramine N-oxide
cas: 12656-98-3
chemspiderid: 193269
dtxsid: DTXSID10891481
formula: C16H20N2O1
inchikey: OBBDJQMNZLQVAZ-UHFFFAOYSA-N
norman_susdat_id: NS00000585
pubchem_cid: 222605
smiles: C[N+](C)(CCC(c1ccccc1)c2ccccn2)[O-]
inchi:
InChI=1S/C16H20N2O/c1-18(2,19)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3


name: 4-fluoro-n-(1-hydroxy-3,3-dimethyl-1,3-dihydro-2,1-benzoxaborol-6-yl)-2-(trifluoromethyl)benzamide
cas: 1266084-51-8
formula: C17H14BF4NO3
inchikey: PTYGDEXEGLDNAZ-UHFFFAOYSA-N
norman_susdat_id: NS00073588
pubchem_cid: 44178354
smiles: CC1(C)OB(O)c2cc(NC(=O)c3ccc(F)cc3C(F)(F)F)ccc21
inchi:
InChI=1S/C17H14BF4NO3/c1-16(2)12-6-4-10(8-14(12)18(25)26-16)23-15(24)11-5-3-9(19)7-13(11)17(20,21)22/h3-8,25H,1-2H3,(H,23,24)


name: Almorexant
cas: 1266467-63-3
formula: C29H31F3N2O3
inchikey: DKMACHNQISHMDN-RPLLCQBOSA-N
norman_susdat_id: NS00072173
pubchem_cid: 23727689
smiles: CNC(=O)[C@@H](c1ccccc1)N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc1ccc(C(F)(F)F)cc1
inchi:
InChI=1S/C29H31F3N2O3/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-15-21-17-25(36-2)26(37-3)18-23(21)24(34)14-11-19-9-12-22(13-10-19)29(30,31)32/h4-10,12-13,17-18,24,27H,11,14-16H2,1-3H3,(H,33,35)/t24-,27+/m0/s1


name: (7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-ium, chloride
cas: 1266664-66-7
chemspiderid: 29271901
formula: C13H16Cl1N3O1
inchikey: ZCQKTYRISREUFV-SBSPUUFOSA-N
norman_susdat_id: NS00024042
pubchem_cid: 60165609
smiles: C[C@@H]1CCN(CCN1)c2nc3cc(ccc3o2)Cl.Cl
inchi:
InChI=1S/C13H16ClN3O/c1-9-4-6-17(7-5-15-9)13-16-11-8-10(14)2-3-12(11)18-13/h2-3,8-9,15H,4-7H2,1H3/t9-/m1/s1


name: C.I. Reactive blue 74
cas: 12677-16-6
chemspiderid: 52563078
formula: C28H25Cl1N6O9S2
inchikey: BROUGDTTZOUGDD-UHFFFAOYSA-L
norman_susdat_id: NS00020972
pubchem_cid: 92043235
inchi:
InChI=1S/C28H25ClN6O9S2/c1-5-44-28-34-26(29)33-27(35-28)32-22-11(2)21(12(3)25(13(22)4)46(41,42)43)31-16-10-17(45(38,39)40)20(30)19-18(16)23(36)14-8-6-7-9-15(14)24(19)37/h6-10,31H,5,30H2,1-4H3,(H,38,39,40)(H,41,42,43)(H,32,33,34,35)

smiles:
[Na+].[Na+].CCOc1nc(Cl)nc(Nc2c(C)c(c(C)c(Nc3c4C(=O)c5ccccc5C(=O)c4c(N)c(c3)S(=O)(=O)O)c2C)S(=O)(=O)O)n1


name: Ulipristal acetate
cas: 126784-99-4
chebiid: CHEBI:71025
chemspiderid: 115762
dtxsid: DTXSID30155294
formula: C30H37N1O4
inchikey: OOLLAFOLCSJHRE-ZHAKMVSLSA-N
norman_susdat_id: NS00002655
pubchem_cid: 130904
smiles: CN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(OC(C)=O)C(C)=O)[C@@H]2CCC3=CC(=O)CCC3=C12
inchi:
InChI=1S/C30H37NO4/c1-18(32)30(35-19(2)33)15-14-27-25-12-8-21-16-23(34)11-13-24(21)28(25)26(17-29(27,30)3)20-6-9-22(10-7-20)31(4)5/h6-7,9-10,16,25-27H,8,11-15,17H2,1-5H3/t25-,26+,27-,29-,30-/m0/s1


name: Ethoxysulfuron
cas: 126801-58-9
chebiid: CHEBI:81748
chemspiderid: 2858750
dtxsid: DTXSID1057951
formula: C15H18N4O7S1
inchikey: UWVKRNOCDUPIDM-UHFFFAOYSA-N
norman_susdat_id: NS00002951
pubchem_cid: 3623881
smiles: CCOc1ccccc1OS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
inchi:
InChI=1S/C15H18N4O7S/c1-4-25-10-7-5-6-8-11(10)26-27(21,22)19-15(20)18-14-16-12(23-2)9-13(17-14)24-3/h5-9H,4H2,1-3H3,(H2,16,17,18,19,20)


name: 3-[(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)oxy]propane-1,2-diol
cas: 126814-93-5
dtxsid: DTXSID30563299
formula: C11H11F13O3
inchikey: XYEQEZYFDSQCMY-UHFFFAOYSA-N
norman_susdat_id: NS00109879
smiles: OCC(O)COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C11H11F13O3/c12-6(13,1-2-27-4-5(26)3-25)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h5,25-26H,1-4H2


name: Fenhexamid
cas: 126833-17-8
chebiid: CHEBI:81853
chemspiderid: 184726
dtxsid: DTXSID3032549
formula: C14H17Cl2N1O2
inchikey: VDLGAVXLJYLFDH-UHFFFAOYSA-N
norman_susdat_id: NS00008208
pubchem_cid: 213031
smiles: CC1(CCCCC1)C(=O)Nc1ccc(O)c(Cl)c1Cl
eea_notation: CAS_126833-17-8
inchi:
InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19)


name: 5-[1,1,2-Trifluoro-2-(heptafluoropropoxy)ethoxy]benzene-1,3-dicarboxylic acid
cas: 1268707-97-6
dtxsid: DTXSID20896543
formula: C13H6F10O6
inchikey: SPYFBCUYAPDEFD-UHFFFAOYSA-N
norman_susdat_id: NS00109776
smiles: OC(=O)c1cc(OC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)cc(c1)C(O)=O
inchi:
InChI=1/C13H6F10O6/c14-9(29-13(22,23)11(17,18)12(19,20)21)10(15,16)28-6-2-4(7(24)25)1-5(3-6)8(26)27/h1-3,9H,(H,24,25)(H,26,27)


cas: 126877-06-3
inchikey: VMDZHYTVNRTTOI-UHFFFAOYSA-N
norman_susdat_id: NS00077685
smiles: O=C1C(=C2C(O1)=CC=1C(OC(C1C1=CC=C(C=C1)OCCC)=O)=C2)C2=CC=C(OCC(=O)OCCOCC)C=C2
name:
Acetic acid, 4-2,6-dihydro-2,6-dioxo-7-(4-propoxyphenyl)benzo1,2-b:4,5-bdifuran-3-ylphenoxy-, 2-ethoxyethyl ester


name: [4-[(5-chloro-4-methyl-2-sulphophenyl)azo]-3-hydroxy-2-naphthoato(2-)]manganese
cas: 12688-94-7
formula: C18H11ClMnN2O6S
inchikey: FXKOYCHIRMCIOR-UHFFFAOYSA-L
norman_susdat_id: NS00085108
smiles: Cc1cc2c(cc1Cl)N=Nc3c(O)c(cc4ccccc34)C(=O)O[Mn]OS2(=O)=O
inchi:
InChI=1/C18H13ClN2O6S.Mn/c1-9-6-15(28(25,26)27)14(8-13(9)19)20-21-16-11-5-3-2-4-10(11)7-12(17(16)22)18(23)24;/h2-8,22H,1H3,(H,23,24)(H,25,26,27);/q;+2/p-2/rC18H11ClMnN2O6S/c1-9-6-15-14(8-13(9)19)21-22-16-11-5-3-2-4-10(11)7-12(17(16)23)18(24)27-20-28-29(15,25)26/h2-8,23H,1H3


cas: 1269217-82-4
dtxsid: DTXSID80882740
norman_susdat_id: NS00111667
name:
Thieno[3,4-b]thiophene, homopolymer, 2-[1-[difluoro[(1,2,2-trifluoroethenyl)oxy]methyl]-1,2,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethanesulfonic acid-tetrafluoroethylene polymer-doped


name: Seproxetine
cas: 126924-38-7
dtxsid: DTXSID001019529
formula: C16H16F3NO
inchikey: WIQRCHMSJFFONW-HNNXBMFYSA-N
norman_susdat_id: NS00068106
pubchem_cid: 3058751
smiles: NCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
inchi:
InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2/t15-/m0/s1


cas: 126927-97-7
dtxsid: DTXSID30882972
norman_susdat_id: NS00109978
name:
Hexane, 1,6-diisocyanato-, homopolymer, reaction products with .alpha.-fluoro-.omega.-(2-hydroxyethyl)poly(difluormethylene)


name: POLYGLYCERYL-2 STEA- RATE
cas: 12694-22-3
chemspiderid: 2283015
formula: C24H48O6
inchikey: VOLDGOBJEHURBY-UHFFFAOYSA-N
norman_susdat_id: NS00013985
pubchem_cid: 3014699
smiles: OCC(O)CCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO
inchi:
InChI=1S/C24H48O6/c25-19-22(27)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-24(29)30-21-23(28)20-26/h22-23,25-28H,1-21H2


name: Encorafenib
cas: 1269440-17-6
dtxsid: DTXSID00155347
formula: C22H27ClFN7O4S
inchikey: CMJCXYNUCSMDBY-ZDUSSCGKSA-N
norman_susdat_id: NS00072923
pubchem_cid: 50922675
smiles: COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1
inchi:
InChI=1S/C22H27ClFN7O4S/c1-12(2)31-11-16(17-6-7-25-21(28-17)26-10-13(3)27-22(32)35-4)20(29-31)15-8-14(23)9-18(19(15)24)30-36(5,33)34/h6-9,11-13,30H,10H2,1-5H3,(H,27,32)(H,25,26,28)/t13-/m0/s1


name: 3',5'-Dibromo-2',4,4',6'-Tetrahydroxy Aurone
cas: 126985-05-5
chebiid: CHEBI:47414
formula: C15H8Br2O6
inchikey: BRPKBUNFOZFULQ-SGAXSIHGSA-N
norman_susdat_id: NS00069160
pubchem_cid: 5288217
smiles: O=C1/C(=C/c2cc(Br)c(O)c(Br)c2O)Oc2cc(O)cc(O)c21
inchi:
InChI=1S/C15H8Br2O6/c16-7-1-5(13(20)12(17)14(7)21)2-10-15(22)11-8(19)3-6(18)4-9(11)23-10/h1-4,18-21H/b10-2-


name: PENTAERYTHRITYL TET- RAABIETATE
cas: 127-23-1
chemspiderid: 144243
formula: C85H124O8
inchikey: BQSWWPVLPPRSPJ-UHFFFAOYSA-N
norman_susdat_id: NS00013964
pubchem_cid: 44135884
inchi:
InChI=1S/C85H124O8/c1-53(2)57-21-29-65-61(45-57)25-33-69-77(65,9)37-17-41-81(69,13)73(86)90-49-85(50-91-74(87)82(14)42-18-38-78(10)66-30-22-58(54(3)4)46-62(66)26-34-70(78)82,51-92-75(88)83(15)43-19-39-79(11)67-31-23-59(55(5)6)47-63(67)27-35-71(79)83)52-93-76(89)84(16)44-20-40-80(12)68-32-24-60(56(7)8)48-64(68)28-36-72(80)84/h25-28,45-48,53-56,65-72H,17-24,29-44,49-52H2,1-16H3/t65-,66-,67-,68-,69+,70+,71+,72+,77+,78+,79+,80+,81+,82+,83+,84+/m0/s1

smiles:
CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)OCC(COC(=O)[C@]4(C)CCC[C@]5(C)[C@H]6CCC(=CC6=CC[C@@H]45)C(C)C)(COC(=O)[C@]7(C)CCC[C@]8(C)[C@H]9CCC(=CC9=CC[C@@H]78)C(C)C)COC(=O)[C@]%10(C)CCC[C@]%11(C)[C@H]%12CCC(=CC%12=CC[C@@H]%10%11)C(C)C)[C@H]2CC1


name: Methyl abietate
cas: 127-25-3
chemspiderid: 451036
dtxsid: DTXSID9048190
formula: C21H32O2
inchikey: OVXRPXGVKBHGQO-UHFFFAOYSA-N
norman_susdat_id: NS00012842
pubchem_cid: 516981
smiles: COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3CCC(=CC3=CC[C@@H]12)C(C)C
inchi:
InChI=1S/C21H32O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h8,13-14,17-18H,6-7,9-12H2,1-5H3/t17-,18+,20+,21+/m0/s1


name: alpha-Pimaricacid
cas: 127-27-5
chebiid: CHEBI:39
chemspiderid: 191072
dtxsid: DTXSID80858728
formula: C20H30O2
inchikey: MHVJRKBZMUDEEV-APQLOABGSA-N
norman_susdat_id: NS00094827
pubchem_cid: 220338
smiles: C[C@]1(CC[C@H]2C(CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(O)=O)=C1)C=C
inchi:
InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/t15-,16+,18+,19+,20+/m0/s1


name: Fludrocortisone
cas: 127-31-1
chebiid: CHEBI:50885
chemspiderid: 29111
dtxsid: DTXSID7023061
formula: C21H29F1O5
inchikey: AAXVEMMRQDVLJB-BULBTXNYSA-N
norman_susdat_id: NS00010380
pubchem_cid: 31378
smiles: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)F
inchi:
InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1


name: demeclocycline hydrochloride
cas: 127-33-3
chemspiderid: 4444484
formula: C21H21Cl1N2O8
inchikey: HXPZLYXFFSKHJA-OSZITGHESA-N
norman_susdat_id: NS00005739
pubchem_cid: NA
smiles: CN(C)[C@H]1[C@@H]2C[C@@H]3[C@H](O)c4c(Cl)ccc(O)c4C(O)=C3C(=O)[C@]2(O)C(=O)C(=C(N)O)C1=O
inchi:
InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-27,31-32H,5,23H2,1-2H3/b20-13-/t6-,7-,14-,15-,21-/m0/s1


name: Phenazocine
cas: 127-35-5
dtxsid: DTXSID90860736
formula: C22H27NO
inchikey: ZQHYKVKNPWDQSL-UHFFFAOYSA-N
norman_susdat_id: NS00041347
pubchem_cid: 14707
smiles: OC1=CC=C2C(=C1)C3(C)CCN(CCC=4C=CC=CC4)C(C2)C3C
inchi:
InChI=1/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3


name: Sodium 1,4-bis(2-methylpentyl) sulphonatosuccinate
cas: 127-38-8
dtxsid: DTXSID30925757
formula: C16H30O7S
inchikey: QTGATPJBZFHQSF-UHFFFAOYSA-M
norman_susdat_id: NS00041548
pubchem_cid: 3013850
smiles: [Na+].O=C(OCC(C)CCC)CC(C(=O)OCC(C)CCC)S(=O)(=O)[O-]
inchi:
InChI=1/C16H30O7S.Na/c1-5-7-12(3)10-22-15(17)9-14(24(19,20)21)16(18)23-11-13(4)8-6-2;/h12-14H,5-11H2,1-4H3,(H,19,20,21);/q;+1/p-1


name: Lutein
cas: 127-40-2
chebiid: CHEBI:28838
chemspiderid: 4444655
dtxsid: DTXSID8046749
formula: C40H56O2
inchikey: KBPHJBAIARWVSC-RGZFRNHPSA-N
norman_susdat_id: NS00019507
pubchem_cid: 5281243
smiles: C/C(=CC=CC=C(/C)C=CC=C(/C)C=CC1=C(C)C[C@@H](O)CC1(C)C)/C=C/C=C(C)/C=C/[C@H]1C(=C[C@H](O)CC1(C)C)C
inchi:
InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1


name: Retinol acetate
cas: 127-47-9
chebiid: CHEBI:32095
chemspiderid: 553599
dtxsid: DTXSID6021240
formula: C22H32O2
inchikey: QGNJRVVDBSJHIZ-QHLGVNSISA-N
norman_susdat_id: NS00003926
pubchem_cid: 638034
smiles: CC(=O)OCC=C(/C)C=CC=C(/C)C=CC1=C(C)CCCC1(C)C
inchi:
InChI=1S/C22H32O2/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6/h7,9-10,12-14H,8,11,15-16H2,1-6H3/b10-7+,13-12+,17-9+,18-14+


name: 2,2-Bis(4-hydroxy-3-isopropylphenyl)propane
cas: 127-54-8
chemspiderid: 198910
dtxsid: DTXSID30281401
formula: C21H28O2
inchikey: IJWIRZQYWANBMP-UHFFFAOYSA-N
norman_susdat_id: NS00014631
pubchem_cid: 228537
smiles: CC(c1cc(ccc1O)C(c1ccc(c(c1)C(C)C)O)(C)C)C
inchi:
InChI=1S/C21H28O2/c1-13(2)17-11-15(7-9-19(17)22)21(5,6)16-8-10-20(23)18(12-16)14(3)4/h7-14,22-23H,1-6H3


name: Acediasulfone sodium
cas: 127-60-6
formula: C14H14N2O4S.Na
inchikey: GPNYXGDUKNYCNI-UHFFFAOYSA-N
norman_susdat_id: NS00079115
smiles: [Na+].Nc1ccc(cc1)S(=O)(=O)c2ccc(NCC(=O)O)cc2
inchi:
InChI=1/C14H14N2O4S.Na/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);/q;+1


name: N(4)-Acetylsulfamerazine
cas: 127-73-1
chemspiderid: 5135
dtxsid: DTXSID40155361
formula: C13H14N4O3S1
inchikey: PHFJZKMLXDFUNB-UHFFFAOYSA-N
norman_susdat_id: NS00024047
pubchem_cid: 67181
smiles: CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nccc(C)n1
inchi:
InChI=1S/C13H14N4O3S/c1-9-7-8-14-13(15-9)17-21(19,20)12-5-3-11(4-6-12)16-10(2)18/h3-8H,1-2H3,(H,16,18)(H,14,15,17)


name: N(4)-Acetylsulfadiazine
cas: 127-74-2
chebiid: CHEBI:83458
chemspiderid: 58478
dtxsid: DTXSID00155362
formula: C12H12N4O3S1
inchikey: NJIZUWGMNCUKGU-UHFFFAOYSA-N
norman_susdat_id: NS00000234
pubchem_cid: 64952
smiles: c1nc(NS(c2ccc(cc2)NC(C)=O)(=O)=O)ncc1
inchi:
InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16)


name: N-Acetylsulfamethoxypyridazine
cas: 127-75-3
chemspiderid: 5343
dtxsid: DTXSID60155363
formula: C13H14N4O4S1
inchikey: IPJUXBSYTYFATD-UHFFFAOYSA-N
norman_susdat_id: NS00024048
pubchem_cid: 67182
smiles: COc1ccc(NS(=O)(=O)c2ccc(NC(=O)C)cc2)nn1
inchi:
InChI=1S/C13H14N4O4S/c1-9(18)14-10-3-5-11(6-4-10)22(19,20)17-12-7-8-13(21-2)16-15-12/h3-8H,1-2H3,(H,14,18)(H,15,17)


name: N4-Acetylsulfathiazole
cas: 127-76-4
chebiid: CHEBI:83459
chemspiderid: 60527
dtxsid: DTXSID40891439
formula: C11H11N3O3S2
inchikey: KXNXWINFSDKMHD-UHFFFAOYSA-N
norman_susdat_id: NS00000235
pubchem_cid: 67183
smiles: c1(ccc(NC(=O)C)cc1)S(=O)(NC2=NC=CS2)=O
inchi:
InChI=1S/C11H11N3O3S2/c1-8(15)13-9-2-4-10(5-3-9)19(16,17)14-11-12-6-7-18-11/h2-7H,1H3,(H,12,14)(H,13,15)


name: gadobenic acid
cas: 127000-20-8
chemspiderid: 94844
formula: C22H31N3O11
inchikey: OEIYJWYTUDFZBH-UHFFFAOYSA-N
norman_susdat_id: NS00005011
pubchem_cid: 105125
smiles: OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)C(COCc1ccccc1)C(O)=O
inchi:
InChI=1S/C22H31N3O11/c26-18(27)10-23(6-7-24(11-19(28)29)12-20(30)31)8-9-25(13-21(32)33)17(22(34)35)15-36-14-16-4-2-1-3-5-16/h1-5,17H,6-15H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35)


name: N,N-Diethyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonamide
cas: 1270179-93-5
dtxsid: DTXSID00896086
formula: C10H10F13NO2S
inchikey: KRVYEQXJBYQTOX-UHFFFAOYSA-N
norman_susdat_id: NS00109024
smiles: CCN(CC)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/C10H10F13NO2S/c1-3-24(4-2)27(25,26)10(22,23)8(17,18)6(13,14)5(11,12)7(15,16)9(19,20)21/h3-4H2,1-2H3


name: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-Tricosafluorotridec-1-ene
cas: 1270180-02-3
dtxsid: DTXSID40895376
formula: C13H3F23
inchikey: PKTJTELNIOJBQE-UHFFFAOYSA-N
norman_susdat_id: NS00110362
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)C(F)(F)C=C
inchi:
InChI=1S/C13H3F23/c1-2-3(14,15)4(16,17)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)36/h2H,1H2


name: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-Heptacosafluoropentadec-1-ene
cas: 1270180-04-5
dtxsid: DTXSID80895451
formula: C15H3F27
inchikey: NWVPZIXSRLLVAM-UHFFFAOYSA-N
norman_susdat_id: NS00111737
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)C(F)(F)C(F)(F)C(F)(F)C=C
inchi:
InChI=1S/C15H3F27/c1-2-3(16,17)4(18,19)5(20,21)6(22,23)7(24,25)8(26,27)9(28,29)10(30,31)11(32,33)12(34,35)13(36,37)14(38,39)15(40,41)42/h2H,1H2


name: 9-(2-Deoxy-5-O-phosphonopentofuranosyl)-2-imino-3,9-dihydro-2H-purine-6,8-diol
cas: 127027-50-3
chebiid: CHEBI:63223
dtxsid: DTXSID40925768
formula: C10H14N5O8P
inchikey: AQIVLFLYHYFRKU-VPENINKCSA-N
norman_susdat_id: NS00070592
smiles: Nc1nc2c([nH]c(=O)n2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1
inchi:
InChI=1S/C10H14N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1


name: Goldinodox
cas: 12704-90-4
chemspiderid: 16735686
formula: C44H62N2O12
inchikey: NTAHMPNXQOYXSX-WKSONYIQSA-N
norman_susdat_id: NS00011781
pubchem_cid: NA
inchi:
InChI=1S/C44H62N2O12/c1-10-12-14-22-32-43(6,7)39(51)40(52)44(55,58-32)29(11-2)41(53)45-24-18-17-20-27(4)37(56-9)28(5)38-36(50)35(49)31(57-38)21-16-13-15-19-26(3)34(48)33-30(47)23-25-46(8)42(33)54/h10,12-23,25,28-29,31-32,35-40,47,49-52,55H,11,24H2,1-9H3,(H,45,53)/b12-10-,15-13+,18-17+,21-16+,22-14+,26-19+,27-20+/t28-,29-,31-,32+,35+,36+,37-,38+,39+,40-,44-/m1/s1

smiles:
CC[C@H](C(=O)NC/C=C/C=C(C)/[C@H]([C@@H](C)[C@H]1[C@H]([C@H]([C@H](O1)/C=C/C=C/C=C(C)/C(=O)c2c(ccn(c2=O)C)O)O)O)OC)[C@@]3([C@@H]([C@@H](C([C@@H](O3)/C=C/C=CC)(C)C)O)O)O


name: Pazufloxacin
cas: 127045-41-4
chebiid: CHEBI:94700
chemspiderid: 59360
dtxsid: DTXSID5046697
formula: C16H15F1N2O4
inchikey: XAGMUUZPGZWTRP-ZETCQYMHSA-N
norman_susdat_id: NS00011865
pubchem_cid: 40466872
smiles: C[C@H]1COc2c(c(cc3c2n1cc(c3=O)C(=O)O)F)C4(CC4)N
inchi:
InChI=1S/C16H15FN2O4/c1-7-6-23-14-11(16(18)2-3-16)10(17)4-8-12(14)19(7)5-9(13(8)20)15(21)22/h4-5,7H,2-3,6,18H2,1H3,(H,21,22)/t7-/m0/s1


name: Colistimethate
cas: 12705-41-8
chemspiderid: 26331705
formula: C58H110N16O28S5
inchikey: IQWHCHZFYPIVRV-UHFFFAOYSA-I
norman_susdat_id: NS00040653
pubchem_cid: 216258
inchi:
InChI=1S/C58H110N16O28S5.5Na/c1-9-35(6)12-10-11-13-46(77)65-38(14-20-59-28-103(88,89)90)53(82)74-48(37(8)76)58(87)70-41(17-23-62-31-106(97,98)99)50(79)68-43-19-25-64-57(86)47(36(7)75)73-54(83)42(18-24-63-32-107(100,101)102)67-49(78)39(15-21-60-29-104(91,92)93)69-55(84)44(26-33(2)3)72-56(85)45(27-34(4)5)71-52(81)40(66-51(43)80)16-22-61-30-105(94,95)96;;;;;/h33-45,47-48,59-63,75-76H,9-32H2,1-8H3,(H,64,86)(H,65,77)(H,66,80)(H,67,78)(H,68,79)(H,69,84)(H,70,87)(H,71,81)(H,72,85)(H,73,83)(H,74,82)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102);;;;;/q;5*+1/p-5

smiles:
[Na+].[Na+].[Na+].[Na+].[Na+].CCC(C)CCCCC(=O)NC(CCNCS([O-])(=O)=O)C(=O)NC(C(C)O)C(=O)NC(CCNCS([O-])(=O)=O)C(=O)NC1CCNC(=O)C(NC(=O)C(CCNCS([O-])(=O)=O)NC(=O)C(CCNCS([O-])(=O)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCNCS([O-])(=O)=O)NC1=O)C(C)O


name: 13-hexyloxacyclotridec-10-en-2-one
cas: 127062-51-5
dtxsid: DTXSID80880908
formula: C18H32O2
inchikey: MLZOTJKUDBBLDQ-UHFFFAOYSA-N
norman_susdat_id: NS00096130
smiles: CCCCCCC1CC=CCCCCCCCC(=O)O1
inchi:
InChI=1/C18H32O2/c1-2-3-4-11-14-17-15-12-9-7-5-6-8-10-13-16-18(19)20-17/h9,12,17H,2-8,10-11,13-16H2,1H3


cas: 12707-67-4
dtxsid: DTXSID70925776
formula: C28H35O18P
inchikey: UWRJZXLOYHSKGV-FRVHDUOWSA-L
norman_susdat_id: NS00051288
pubchem_cid: NA
name:
4H-1-Benzopyran-4-one, 7-[[6-O-(6-deoxy-a-l-mannopyranosyl)-ß-d-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, phosphate, sodium salt

inchi:
InChI=1/C28H35O18P.Na/c1-10-21(32)23(34)25(36)27(42-10)41-9-19-22(33)24(35)26(46-47(37,38)39)28(45-19)43-12-6-14(30)20-15(31)8-17(44-18(20)7-12)11-3-4-16(40-2)13(29)5-11;/h3-7,10,17,19,21-30,32-36H,8-9H2,1-2H3,(H2,37,38,39);/q;+1/p-2

smiles:
[Na+].O=C1C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3OP(=O)([O-])[O-])C=C2OC(C5=CC=C(OC)C(O)=C5)C1


name: Dichlorobis(<U+03B7>-cyclopentadienyl)titanium
cas: 1271-19-8
formula: C10H10Cl2Ti
inchikey: HNUKMDPEDCSDKO-UHFFFAOYSA-L
norman_susdat_id: NS00081214
smiles: [Cl-].[Cl-].C1C=CC=C1[Ti+2]C2=CC=CC2
inchi:
InChI=1/2C5H5.2ClH.Ti/c2*1-2-4-5-3-1;;;/h2*1-3H,4H2;2*1H;/q;;;;+2/p-2/rC10H10Ti.2ClH/c1-2-6-9(5-1)11-10-7-3-4-8-10;;/h1-5,7H,6,8H2;2*1H/q+2;;/p-2


name: BMS-911543
cas: 1271022-90-2
dtxsid: DTXSID00155403
formula: C23H28N8O
inchikey: JCINBYQJBYJGDM-UHFFFAOYSA-N
norman_susdat_id: NS00073303
pubchem_cid: 50922691
smiles: CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3cc(C)n(C)n3)nc21
inchi:
InChI=1S/C23H28N8O/c1-5-30-17(23(32)31(14-6-7-14)15-8-9-15)11-16-20-19(24-12-28(20)3)21(26-22(16)30)25-18-10-13(2)29(4)27-18/h10-12,14-15H,5-9H2,1-4H3,(H,25,26,27)


name: 2-(1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)ethyl 4-(diethylamino)-4-oxobutyrate
cas: 12712-75-3
chemspiderid: 74905
dtxsid: DTXSID60155409
formula: C17H25N5O5
inchikey: KCFIDDRVZLDJEY-UHFFFAOYSA-N
norman_susdat_id: NS00024045
pubchem_cid: 83027
smiles: CCN(CC)C(=O)CCC(=O)OCCn1cnc2c1c(=O)n(C)c(=O)n2C
inchi:
InChI=1S/C17H25N5O5/c1-5-21(6-2)12(23)7-8-13(24)27-10-9-22-11-18-15-14(22)16(25)20(4)17(26)19(15)3/h11H,5-10H2,1-4H3


cas: 127133-54-4
dtxsid: DTXSID80882705
norman_susdat_id: NS00111664
name:
Siloxanes and Silicones, di-Me, 3-hydroxypropyl group terminated, polymers with 2-butyne-1,4-diol-.gamma.-.omega.-perfluoro C10-20 thiol reaction product and 1,6-diisocyanato-2,2,4(or 2,4,4)-trimethylhexane


cas: 127133-66-8
dtxsid: DTXSID20882865
norman_susdat_id: NS00109626
name:
2-Propenoic acid, 2-methyl-, polymers with Bu methacrylate, lauryl methacrylate and 2-[methyl[(perfluoro-C4-8-alkyl)sulfonyl]amino]ethyl methacrylate


name: PUBCHEM_71315393 (Clarithromycin impurity H)
cas: 127140-69-6
chemspiderid: 57546495
dtxsid: DTXSID60747469
formula: C38H67NO14
inchikey: MQUSOKRVLWZDKB-KCBOHYOISA-N
norman_susdat_id: NS00000781
pubchem_cid: 71315393
inchi:
InChI=1S/C38H67NO14/c1-14-26-38(10,46)31(43)21(4)28(41)19(2)16-37(9,48-13)33(53-35-29(42)25(39(11)18-40)15-20(3)49-35)22(5)30(23(6)34(45)51-26)52-27-17-36(8,47-12)32(44)24(7)50-27/h18-27,29-33,35,42-44,46H,14-17H2,1-13H3/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=O)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC


name: C13, 4 EO Carboxymethylated acid
cas: 127174-97-4
chemspiderid: 9903590
formula: C21H42O6
inchikey: YGNNWPABJOELRL-UHFFFAOYSA-N
norman_susdat_id: NS00095098
pubchem_cid: 11728874
smiles: O=C(O)COCCOCCOCCOCCCCCCCCCCCCC
inchi:
InChI=1S/C21H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-24-14-15-25-16-17-26-18-19-27-20-21(22)23/h2-20H2,1H3,(H,22,23)


name: PUBCHEM_71314812 (Clarithromycin Impurity G)
cas: 127182-44-9
chemspiderid: 57546452
dtxsid: DTXSID20747349
formula: C39H72N2O13
inchikey: BZXVFUGKJGEBBE-HQQTWTRQSA-N
norman_susdat_id: NS00000787
pubchem_cid: 71314812
inchi:
InChI=1S/C39H72N2O13/c1-16-27-39(10,46)32(43)22(4)29(40-49-15)20(2)18-38(9,48-14)34(54-36-30(42)26(41(11)12)17-21(3)50-36)23(5)31(24(6)35(45)52-27)53-28-19-37(8,47-13)33(44)25(7)51-28/h20-28,30-34,36,42-44,46H,16-19H2,1-15H3/b40-29+/t20-,21-,22+,23+,24-,25+,26+,27-,28+,30-,31+,32-,33+,34-,36+,37-,38-,39-/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(=N/OC)[C@H](C)[C@@H](O)[C@]1(C)O)OC


name: Acebutolol methylboronate
cas: 127201-98-3
chemspiderid: 469648
formula: C19H29BN2O4
inchikey: QRPMYJMTESNFRQ-UHFFFAOYSA-N
norman_susdat_id: NS00113970
pubchem_cid: 539325
smiles: B1(N(CC(O1)COC2=C(C=C(C=C2)NC(=O)CCC)C(=O)C)C(C)C)C
inchi:
InChI=1S/C19H29BN2O4/c1-6-7-19(24)21-15-8-9-18(17(10-15)14(4)23)25-12-16-11-22(13(2)3)20(5)26-16/h8-10,13,16H,6-7,11-12H2,1-5H3,(H,21,24)


name: Sotalol methylboronate
cas: 127202-09-9
chemspiderid: 542591
formula: C13H21BN2O3S
inchikey: KBKZEIVZRUJNOR-UHFFFAOYSA-N
norman_susdat_id: NS00114110
pubchem_cid: 624593
smiles: B1(N(CC(O1)C2=CC=C(C=C2)NS(=O)(=O)C)C(C)C)C
inchi:
InChI=1S/C13H21BN2O3S/c1-10(2)16-9-13(19-14(16)3)11-5-7-12(8-6-11)15-20(4,17)18/h5-8,10,13,15H,9H2,1-4H3


name: Metoprolol n-butylboronate
cas: 127215-09-2
formula: C19H34BNO4
inchikey: ANOKCBKZHGYDGX-UHFFFAOYSA-N
norman_susdat_id: NS00114056
smiles: COCCC1=CC=C(C=C1)OCC(OB(CCCC)O)CNC(C)C
inchi:
InChI=1S/C19H34BNO4/c1-5-6-12-20(22)25-19(14-21-16(2)3)15-24-18-9-7-17(8-10-18)11-13-23-4/h7-10,16,19,21-22H,5-6,11-15H2,1-4H3


name: Sitafloxacin
cas: 127254-12-0
chebiid: CHEBI:4304
dtxsid: DTXSID20861291
formula: C19H18ClF2N3O3
inchikey: PNUZDKCDAWUEGK-CYZMBNFOSA-N
norman_susdat_id: NS00069210
smiles: N[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2Cl)CC12CC2
inchi:
InChI=1S/C19H18ClF2N3O3/c20-14-15-8(17(26)9(18(27)28)5-25(15)12-4-10(12)21)3-11(22)16(14)24-6-13(23)19(7-24)1-2-19/h3,5,10,12-13H,1-2,4,6-7,23H2,(H,27,28)/t10-,12+,13+/m0/s1


name: O-((-((N-(Phenylmethoxycarbonyl)alanyl)amino)ethyl)hydroxyphosphinyl)-3-phenylacetate
cas: 127305-92-4
dtxsid: DTXSID40155487
formula: C22H27N2O8P
inchikey: UPJNMOBJDSFRTI-FCEWJHQRSA-N
norman_susdat_id: NS00072420
pubchem_cid: 5492457
smiles: C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)[P@@](=O)(O)O[C@@H](Cc1ccccc1)C(=O)O
inchi:
InChI=1S/C22H27N2O8P/c1-15(23-22(28)31-14-18-11-7-4-8-12-18)20(25)24-16(2)33(29,30)32-19(21(26)27)13-17-9-5-3-6-10-17/h3-12,15-16,19H,13-14H2,1-2H3,(H,23,28)(H,24,25)(H,26,27)(H,29,30)/t15-,16+,19-/m0/s1


name: Zamifenacin
cas: 127308-82-1
chebiid: CHEBI:93417
chemspiderid: 2343200
dtxsid: DTXSID9047257
formula: C27H29N1O3
inchikey: BDNFQGRSKSQXRI-XMMPIXPASA-N
norman_susdat_id: NS00015644
pubchem_cid: 3086618
smiles: C1CC(CN(C1)CCC2=CC3=C(C=C2)OCO3)OC(C4=CC=CC=C4)C5=CC=CC=C5
inchi:
InChI=1S/C27H29NO3/c1-3-8-22(9-4-1)27(23-10-5-2-6-11-23)31-24-12-7-16-28(19-24)17-15-21-13-14-25-26(18-21)30-20-29-25/h1-6,8-11,13-14,18,24,27H,7,12,15-17,19-20H2/t24-/m1/s1


name: Triacetoxystibine oxide
cas: 12737-02-9
formula: C6H9O7Sb
inchikey: BZFJBDDWMPLHOA-UHFFFAOYSA-K
norman_susdat_id: NS00084707
smiles: CC(=O)O[Sb](=O)(OC(=O)C)OC(=O)C
inchi:
InChI=1/3C2H4O2.O.Sb/c3*1-2(3)4;;/h3*1H3,(H,3,4);;/q;;;;+3/p-3/rC6H9O7Sb/c1-4(7)11-14(10,12-5(2)8)13-6(3)9/h1-3H3


name: Sivelestat
cas: 127373-66-4
chebiid: CHEBI:135704
dtxsid: DTXSID9048304
formula: C20H22N2O7S
inchikey: BTGNGJJLZOIYID-UHFFFAOYSA-N
norman_susdat_id: NS00071648
pubchem_cid: 107706
smiles: CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1
inchi:
InChI=1S/C20H22N2O7S/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24)


name: 3-Perfluorohexyl-2-hydroxypropyl acrylate
cas: 127377-12-2
chemspiderid: 82518
dtxsid: DTXSID60379860
formula: C12H9F13O3
inchikey: GEEMGMOJBUUPBY-UHFFFAOYSA-N
norman_susdat_id: NS00018748
pubchem_cid: 2776166
smiles: OC(COC(=O)C=C)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C12H9F13O3/c1-2-6(27)28-4-5(26)3-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h2,5,26H,1,3-4H2


name: 3,3,3',3'-Tetramethyl-2,2',3,3'-tetrahydro-1,1'-spirobi[indene]-6,6'-diol
cas: 127379-84-4
chemspiderid: 66689
dtxsid: DTXSID3051753
formula: C21H24O2
inchikey: SICLLPHPVFCNTJ-UHFFFAOYSA-N
norman_susdat_id: NS00001729
pubchem_cid: 74071
smiles: CC1(C)CC2(CC(C)(C)c3ccc(O)cc23)c2cc(O)ccc12
inchi:
InChI=1S/C21H24O2/c1-19(2)11-21(17-9-13(22)5-7-15(17)19)12-20(3,4)16-8-6-14(23)10-18(16)21/h5-10,22-23H,11-12H2,1-4H3


name: Odoroside A
cas: 12738-19-1
chemspiderid: 44425145
formula: C30H46O7
inchikey: YBZZSZQZDODUAA-FNFYTULRSA-N
norman_susdat_id: NS00093817
pubchem_cid: 23285338
smiles:
C[C@@H]1[C@@H]([C@@H](C[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)OC)O


name: Sucrose octabenzoate
cas: 12738-64-6
chemspiderid: 2015447
dtxsid: DTXSID6051641
formula: C68H54O19
inchikey: AKIVKIDZMLQJCH-KWOGCLBWSA-N
norman_susdat_id: NS00020379
pubchem_cid: 25113553
inchi:
InChI=1S/C68H54O19/c69-59(44-25-9-1-10-26-44)77-41-52-54(81-62(72)47-31-15-4-16-32-47)56(83-64(74)49-35-19-6-20-36-49)57(84-65(75)50-37-21-7-22-38-50)67(80-52)87-68(43-79-61(71)46-29-13-3-14-30-46)58(85-66(76)51-39-23-8-24-40-51)55(82-63(73)48-33-17-5-18-34-48)53(86-68)42-78-60(70)45-27-11-2-12-28-45/h1-40,52-58,67H,41-43H2/t52-,53-,54+,55+,56-,57+,58+,67+,68-/m0/s1

smiles:
O=C(OCC1OC(COC(=O)c2ccccc2)(OC2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1


name: Flecainide
cas: 127413-31-4
dtxsid: DTXSID80424962
formula: C17H20F6N2O3
inchikey: DJBNUMBKLMJRSA-LLVKDONJSA-N
norman_susdat_id: NS00099237
pubchem_cid: 6603850
smiles: O=C(NC[C@H]1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
inchi:
InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)/t11-/m1/s1


cas: 127519-17-9
dtxsid: DTXSID60894280
norman_susdat_id: NS00076107
name:
Benzenepropanoic acid, 3-(2H-benzotriazol-2-yl)-5-(1,1-dimethylethyl)-4-hydroxy-, C7-9-branched and linear alkyl esters


cas: 1276043-56-1
dtxsid: DTXSID90882711
norman_susdat_id: NS00112005
name:
Poly[oxy[trifluoro(trifluoromethyl)-1,2-ethanediyl]], .alpha.-[1-[[2,3-bis[(2-fluoro-1-oxo-2-propen-1-yl)oxy]propoxy]methyl]-1,2,2,2-tetrafluoroethyl]-.omega.-[(1,1,2,3,3-pentafluoro-2-propen-1-yl)oxy]-


name: (10r)-10-methyl-3-(6-methylpyridin-3-yl)-9
cas: 1276121-88-0
formula: C21H18N4OS
inchikey: CMWRPDHVGMHLSZ-GFCCVEGCSA-N
norman_susdat_id: NS00072408
pubchem_cid: 44631903
smiles: Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)cn1
inchi:
InChI=1S/C21H18N4OS/c1-11-3-4-13(10-22-11)15-6-5-14-16(25-15)7-8-17-18(14)19-20(27-17)21(26)24-12(2)9-23-19/h3-8,10,12,23H,9H2,1-2H3,(H,24,26)/t12-/m1/s1


name: Hexaboron dizinc undecaoxide
cas: 12767-90-7
dtxsid: DTXSID0058300
formula: B6O11Zn2
inchi: InChI=1S/6B.11O.2Zn/q6*+3;9*-2;2*-1;2*+1
inchikey: OSHGZAHTGPVONH-UHFFFAOYSA-N
norman_susdat_id: NS00074462
smiles:
[B+3].[B+3].[B+3].[B+3].[B+3].[B+3].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O-][Zn+].[O-][Zn+]


cas: 12768-44-4
dtxsid: DTXSID1021249
formula: C27H30O19S
inchikey: VGZZWROVTVHQHQ-OICIEYKRSA-N
norman_susdat_id: NS00052497
pubchem_cid: NA
name:
4H-1-Benzopyran-4-one, 3-[[6-O-(6-deoxy-a-l-mannopyranosyl)-ß-d-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-, hydrogen sulfate, sodium salt

inchi:
InChI=1/C27H30O19S.Na/c1-8-17(32)20(35)22(37)26(42-8)41-7-15-18(33)21(36)25(46-47(38,39)40)27(44-15)45-24-19(34)16-13(31)5-10(28)6-14(16)43-23(24)9-2-3-11(29)12(30)4-9;/h2-6,8,15,17-18,20-22,25-33,35-37H,7H2,1H3,(H,38,39,40);/q;+1

smiles:
[Na+].O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OS(=O)(=O)O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=C(O)C5


name: C.I. Acid Green 16
cas: 12768-78-4
chemspiderid: 141190
formula: C31H35N2O6S2
inchikey: UWGCNDBLFSEBDW-UHFFFAOYSA-M
norman_susdat_id: NS00019941
pubchem_cid: 160685
smiles: CCN(CC)c1ccc(cc1)C(=C2C=CC(=[N+](CC)CC)C=C2)c3cc(cc4c3ccc(c4)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+]
inchi:
InChI=1S/C31H34N2O6S2/c1-5-32(6-2)25-13-9-22(10-14-25)31(23-11-15-26(16-12-23)33(7-3)8-4)30-21-28(41(37,38)39)20-24-19-27(40(34,35)36)17-18-29(24)30/h9-21H,5-8H2,1-4H3,(H-,34,35,36,37,38,39)/p+1


cas: 12769-09-4
formula: C19H17ClN4O12S3
inchikey: JVWFJQBGRJXMOM-UHFFFAOYSA-K
norman_susdat_id: NS00052498
pubchem_cid: 159525
name:
Trisodium 2-chloro-5-[[4,5-dihydro-3-methyl-5-oxo-1-[4-[[2-(sulphonatooxy)ethyl]sulphonyl]phenyl]-1H-pyrazol-4-yl]azo]-4-sulphonatobenzoate

inchi:
InChI=1/C19H17ClN4O12S3.3Na/c1-10-17(22-21-15-8-13(19(26)27)14(20)9-16(15)38(30,31)32)18(25)24(23-10)11-2-4-12(5-3-11)37(28,29)7-6-36-39(33,34)35;;;/h2-5,8-9,17H,6-7H2,1H3,(H,26,27)(H,30,31,32)(H,33,34,35);;;/q;3*+1/p-3

smiles:
[Na+].[Na+].[Na+].O=C([O-])C1=CC(N=NC2C(=O)N(N=C2C)C3=CC=C(C=C3)S(=O)(=O)CCOS(=O)(=O)[O-])=C(C=C1Cl)S(=O)(=O)[O-]


name: 2,2'-[cyclohexylidenebis[(2-methyl-4,1-phenylene)azo]]bis[4-tert-butylphenol]
cas: 12769-22-1
dtxsid: DTXSID20925943
formula: C40H48N4O2
inchikey: GDGMMJXIBFGSIP-UHFFFAOYSA-N
norman_susdat_id: NS00052515
pubchem_cid: 136171000
smiles: OC1=CC=C(C=C1N=NC2=CC=C(C=C2C)C3(C4=CC=C(N=NC5=CC(=CC=C5O)C(C)(C)C)C(=C4)C)CCCCC3)C(C)(C)C
inchi:
InChI=1/C40H48N4O2/c1-26-22-30(12-16-32(26)41-43-34-24-28(38(3,4)5)14-18-36(34)45)40(20-10-9-11-21-40)31-13-17-33(27(2)23-31)42-44-35-25-29(39(6,7)8)15-19-37(35)46/h12-19,22-25,45-46H,9-11,20-21H2,1-8H3


name: Enramycin
cas: 12772-37-1
inchikey: NJCUSQKMYNTYOW-UHFFFAOYSA-N
norman_susdat_id: NS00078750
smiles:
CCC(C)CCCCC=CC=CC(=O)NC(CC(=O)O)C(=O)NC1C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)N(C(=O)C(NC1=O)C2=CC=C(C=C2)O)CCCCN)C(C)O)C3=CC=C(C=C3)O)C4=CC=C(C=C4)O)C(C)O)CCCNC(=O)N)CC5CNC(=N5)N)C6=CC=C(C=C6)O)CO)C7=CC(=C(C(=C7)Cl)O)Cl)CC8CNC(=N8)N)C)C9=CC=C(C=C9)O)C.O


name: Lobucavir
cas: 127759-89-1
dtxsid: DTXSID40155063
formula: C11H15N5O3
inchikey: GWFOVSGRNGAGDL-FSDSQADBSA-N
norman_susdat_id: NS00069186
smiles: Nc1nc2c(ncn2[C@@H]2C[C@H](CO)[C@H]2CO)c(=O)[nH]1
inchi:
InChI=1S/C11H15N5O3/c12-11-14-9-8(10(19)15-11)13-4-16(9)7-1-5(2-17)6(7)3-18/h4-7,17-18H,1-3H2,(H3,12,14,15,19)/t5-,6-,7-/m1/s1


name: Saquinavir
cas: 127779-20-8
chebiid: CHEBI:63621
chemspiderid: 390016
dtxsid: DTXSID6044012
formula: C38H50N6O5
inchikey: QWAXKHKRTORLEM-UGJKXSETSA-N
norman_susdat_id: NS00007140
pubchem_cid: 441243
inchi:
InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1

smiles:
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1


name: beta-Bungarotoxin
cas: 12778-32-4
dtxsid: DTXSID00897199
formula: C50H70O14
inchikey: LYTCVQQGCSNFJU-PJLYXUTNSA-N
norman_susdat_id: NS00075377
inchi:
InChI=1S/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/t26-,28+,29-,30+,31+,32+,33+,34-,35+,36-,37+,38-,39+,40-,41-,42-,44-,45-,46+,47-,48+,49+,50+/m1/s1

smiles:
[H]O[C@@]1([H])C([H])([H])[C@@]([H])(O[C@]2([H])C([H])([H])[C@]3([H])O[C@]4([H])C([H])=C([H])C([H])([H])[C@@]5(O[C@]6([H])C([H])([H])[C@]7([H])O[C@@]8([H])[C@@]([H])(O[C@]9([H])C([H])([H])[C@@]%10(O[C@]%11([H])C(=C([H])C(=O)O[C@@]%11([H])C([H])([H])[C@@]%10([H])O[C@@]9([H])C([H])([H])[C@@]8([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]7(O[C@@]6(C([H])([H])[H])C([H])([H])[C@@]5([H])O[C@@]4([H])C([H])([H])[C@@]3([H])O[C@@]12C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=C([H])[H])C([H])=O


name: 5-Difluoromethoxy-2-((3,4 dimethoxy-2-pyridyl)methylsulfonyl)-1H-benzimidazole
cas: 127780-16-9
chemspiderid: 169534
dtxsid: DTXSID60155666
formula: C16H15F2N3O5S1
inchikey: FCJYMBZQIJDMMM-UHFFFAOYSA-N
norman_susdat_id: NS00005720
pubchem_cid: 195546
smiles: COc1ccnc(CS(=O)(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1OC
inchi:
InChI=1S/C16H15F2N3O5S/c1-24-13-5-6-19-12(14(13)25-2)8-27(22,23)16-20-10-4-3-9(26-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)


name: Aureobasidin A
cas: 127785-64-2
chemspiderid: 8095455
formula: C60H92N8O11
inchikey: RLMLFADXHJLPSQ-QKCBWMAHSA-N
norman_susdat_id: NS00011675
pubchem_cid: 9919816
inchi:
InChI=1S/C60H92N8O11/c1-17-38(9)46-57(75)65(14)47(36(5)6)52(70)61-42(32-35(3)4)55(73)67(16)50(60(11,12)78)59(77)79-49(39(10)18-2)58(76)66(15)48(37(7)8)53(71)62-43(33-40-26-21-19-22-27-40)54(72)64(13)45(34-41-28-23-20-24-29-41)56(74)68-31-25-30-44(68)51(69)63-46/h19-24,26-29,35-39,42-50,78H,17-18,25,30-34H2,1-16H3,(H,61,70)(H,62,71)(H,63,69)/t38-,39-,42+,43+,44+,45+,46+,47+,48+,49-,50-/m1/s1

smiles:
CC[C@@H](C)[C@H]1C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N2CCC[C@H]2C(=O)N1)CC3=CC=CC=C3)C)CC4=CC=CC=C4)C(C)C)C)[C@H](C)CC)C(C)(C)O)C)CC(C)C)C(C)C)C


cas: 1279108-20-1
dtxsid: DTXSID00882661
norman_susdat_id: NS00108894
name:
Hexane, 1,6-diisocyanato-, homopolymer, .alpha.-[1-[[[3-[[3-(dimethylamino)propyl]amino]propyl]amino]carbonyl]-1,2,2,2-tetrafluoroethyl]-.omega.-(1,1,2,2,3,3,3-heptafluoropropoxy)poly[oxy[trifluoro(trifluoromethyl)-1,2-ethanediyl]]-blocked


name: Ursodiol
cas: 128-13-2
chebiid: CHEBI:9907
chemspiderid: 29131
dtxsid: DTXSID6023731
formula: C24H40O4
inchikey: RUDATBOHQWOJDD-UZVSRGJWSA-N
norman_susdat_id: NS00003715
pubchem_cid: 31401
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]3CC[C@]12C
inchi:
InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1


name: Eltanolone
cas: 128-20-1
chebiid: CHEBI:50169
dtxsid: DTXSID1046342
formula: C21H34O2
inchikey: AURFZBICLPNKBZ-SYBPFIFISA-N
norman_susdat_id: NS00069758
pubchem_cid: 92786
smiles: CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
inchi:
InChI=1S/C21H34O2/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/h14-19,23H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1


name: 5-Alpha-Pregnan-3,20-Dione
cas: 128-23-4
chebiid: CHEBI:30154
dtxsid: DTXSID00878589
formula: C21H32O2
inchikey: XMRPGKVKISIQBV-XWOJZHJZSA-N
norman_susdat_id: NS00069379
pubchem_cid: 92745
smiles: CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
inchi:
InChI=1S/C21H32O2/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/h14,16-19H,4-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1


name: 5-a-cholesta-8,24-dien-3-ß-ol
cas: 128-33-6
formula: C27H44O
inchikey: CGSJXLIKVBJVRY-UHFFFAOYSA-N
norman_susdat_id: NS00041562
pubchem_cid: 518662
smiles: OC1CCC2(C3=C(CCC2C1)C4CCC(C(C)CCC=C(C)C)C4(C)CC3)C
inchi:
InChI=1/C27H44O/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/h7,19-21,23-24,28H,6,8-17H2,1-5H3


name: [1,1'-Biphenyl]-4,4'-diol, 3,3',5,5'-tetrakis(1,1-dimethylethyl)-
cas: 128-38-1
chemspiderid: 60529
dtxsid: DTXSID0073160
formula: C28H42O2
inchikey: GSOYMOAPJZYXTB-UHFFFAOYSA-N
norman_susdat_id: NS00024050
pubchem_cid: 67185
smiles: CC(C)(C)c1cc(cc(c1O)C(C)(C)C)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C
inchi:
InChI=1S/C28H42O2/c1-25(2,3)19-13-17(14-20(23(19)29)26(4,5)6)18-15-21(27(7,8)9)24(30)22(16-18)28(10,11)12/h13-16,29-30H,1-12H3


name: 4,4'-Dinitro-2,2'-stilbenesulfonic acid
cas: 128-42-7
chebiid: CHEBI:36662
chemspiderid: 4445426
dtxsid: DTXSID7047019
formula: C14H10N2O10S2
inchikey: UETHPMGVZHBAFB-OWOJBTEDSA-N
norman_susdat_id: NS00001804
pubchem_cid: 5282251
smiles: OS(=O)(=O)c1cc(ccc1C=Cc1ccc(cc1S(O)(=O)=O)[N+]([O-])=O)[N+]([O-])=O
inchi:
InChI=1S/C14H10N2O10S2/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26/h1-8H,(H,21,22,23)(H,24,25,26)/b2-1+


name: Streptomycin B
cas: 128-45-0
chemspiderid: 4447667
dtxsid: DTXSID9023598
formula: C27H49N7O17
inchikey: HQXKELRFXWJXNP-FJYWXVICSA-N
norman_susdat_id: NS00011549
pubchem_cid: 5284622
inchi:
InChI=1S/C27H49N7O17/c1-6-27(45,5-37)21(24(46-6)50-20-10(34-26(30)31)13(39)9(33-25(28)29)14(40)17(20)43)51-22-11(32-2)15(41)19(8(4-36)48-22)49-23-18(44)16(42)12(38)7(3-35)47-23/h5-24,32,35-36,38-45H,3-4H2,1-2H3,(H4,28,29,33)(H4,30,31,34)/t6-,7+,8-,9+,10-,11-,12+,13+,14-,15-,16-,17+,18-,19-,20+,21-,22-,23-,24-,27+/m0/s1

smiles:
C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)NC)(C=O)O


name: Dihydrostreptomycin
cas: 128-46-1
chebiid: CHEBI:38291
chemspiderid: 388489
dtxsid: DTXSID0022937
formula: C21H41N7O12
inchikey: ASXBYYWOLISCLQ-HZYVHMACSA-N
norman_susdat_id: NS00098769
pubchem_cid: 439369
inchi:
InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1

smiles:
C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)NC(=N)N)O)NC(=N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(CO)O


name: Sodium 9,10-dihydro-9,10-dioxoanthracene-1-sulphonate
cas: 128-56-3
formula: C14H8O5S.Na
inchikey: SDKPSXWGRWWLKR-UHFFFAOYSA-M
norman_susdat_id: NS00079120
smiles: [Na+].[O-]S(=O)(=O)c1cccc2C(=O)c3ccccc3C(=O)c12
inchi:
InChI=1/C14H8O5S.Na/c15-13-8-4-1-2-5-9(8)14(16)12-10(13)6-3-7-11(12)20(17,18)19;/h1-7H,(H,17,18,19);/q;+1/p-1


name: Sennoside B
cas: 128-57-4
chebiid: CHEBI:34975
formula: C42H38O20
inchikey: IPQVTOJGNYVQEO-AIFLABODSA-N
norman_susdat_id: NS00079121
inchi:
InChI=1/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)

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)c7c(O)cc(cc47)C(=O)O)c8cc(cc(O)c8C(=O)c23)C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O


name: C.I. Vat Green 1
cas: 128-58-5
chemspiderid: 29140
dtxsid: DTXSID4044531
formula: C36H20O4
inchikey: JXUKQCUPTNLTCS-UHFFFAOYSA-N
norman_susdat_id: NS00020143
pubchem_cid: 31410
smiles: COc1c2c3c(OC)cc4c5c(cccc5)C(=O)c5c4c3c(cc5)c3c2c2c(cc3)C(=O)c3c(cccc3)c2c1
inchi:
InChI=1S/C36H20O4/c1-39-27-15-25-17-7-3-5-9-21(17)35(37)23-13-11-19-20-12-14-24-30-26(18-8-4-6-10-22(18)36(24)38)16-28(40-2)34(32(20)30)33(27)31(19)29(23)25/h3-16H,1-2H3


name: Anthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione, 16,17-dihydroxy-
cas: 128-59-6
chemspiderid: 4511054
dtxsid: DTXSID6059574
formula: C34H16O4
inchikey: MGYICCKROPVHMA-UHFFFAOYSA-N
norman_susdat_id: NS00024052
pubchem_cid: 5354980
smiles: Oc1c2c3c(O)cc4c5c(cccc5)C(=O)c5c4c3c(cc5)c3c2c2c(cc3)C(=O)c3c(cccc3)c2c1
inchi:
InChI=1S/C34H16O4/c35-25-13-23-15-5-1-3-7-19(15)33(37)21-11-9-17-18-10-12-22-28-24(16-6-2-4-8-20(16)34(22)38)14-26(36)32(30(18)28)31(25)29(17)27(21)23/h1-14,35-36H


name: Anthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione, 16-nitro-
cas: 128-60-9
chemspiderid: 60530
dtxsid: DTXSID1059575
formula: C34H15N1O4
inchikey: LNNHYUOWYOSHPH-UHFFFAOYSA-N
norman_susdat_id: NS00024053
pubchem_cid: 67187
smiles: [O-][N+](=O)c1c2c3ccc4c5ccccc5C(=O)c5ccc(c6ccc7C(=O)c8ccccc8c(c1)c7c26)c3c45
inchi:
InChI=1S/C34H15NO4/c36-33-21-7-3-1-5-16(21)18-9-12-23-28-19(10-13-24(33)29(18)28)20-11-14-25-30-26(15-27(35(38)39)31(23)32(20)30)17-6-2-4-8-22(17)34(25)37/h1-15H


name: Benzo[rst]phenanthro[10,1,2-cde]pentaphene-9,18-dione
cas: 128-64-3
chemspiderid: 60532
dtxsid: DTXSID6059576
formula: C34H16O2
inchikey: BSIHWSXXPBAGTC-UHFFFAOYSA-N
norman_susdat_id: NS00020974
pubchem_cid: 67189
smiles: O=C1c2ccccc2c2c3c1ccc1c4ccc5c6c(cccc6)C(=O)c6c5c4c(cc6)c(cc2)c31
inchi:
InChI=1S/C34H16O2/c35-33-25-7-3-1-5-17(25)19-9-11-21-24-14-16-28-32-20(18-6-2-4-8-26(18)34(28)36)10-12-22(30(24)32)23-13-15-27(33)31(19)29(21)23/h1-16H


name: 2,9-Diphenylanthra(2,1,9-def:6,5,10-d'e'f')diisoquinoline-1,3,8,10(2H,9H)-tetrone
cas: 128-65-4
chemspiderid: 60533
dtxsid: DTXSID60155767
formula: C36H18N2O4
inchikey: OGEZSLXPCKHGKO-UHFFFAOYSA-N
norman_susdat_id: NS00024055
pubchem_cid: 67190
smiles: O=c1n(c2ccccc2)c(=O)c2c3c1ccc1c4c5c(ccc6c(=O)n(c7ccccc7)c(=O)c(cc4)c56)c(cc2)c31
inchi:
InChI=1S/C36H18N2O4/c39-33-25-15-11-21-23-13-17-27-32-28(36(42)38(35(27)41)20-9-5-2-6-10-20)18-14-24(30(23)32)22-12-16-26(31(25)29(21)22)34(40)37(33)19-7-3-1-4-8-19/h1-18H


name: C.I. Vat Yellow 4
cas: 128-66-5
chebiid: CHEBI:82548
chemspiderid: 29142
dtxsid: DTXSID6021454
formula: C24H12O2
inchikey: ZTWQZJLUUZHJGS-UHFFFAOYSA-N
norman_susdat_id: NS00020975
pubchem_cid: 31412
smiles: O=C1c2ccccc2c2c3c1ccc1c4ccccc4C(=O)c(cc2)c31
inchi:
InChI=1S/C24H12O2/c25-23-17-7-3-1-5-13(17)15-9-11-20-22-16(10-12-19(23)21(15)22)14-6-2-4-8-18(14)24(20)26/h1-12H


name: Perylo[3,4-cd:9,10-c'd']dipyran-1,3,8,10-tetrone
cas: 128-69-8
chemspiderid: 60534
dtxsid: DTXSID1059577
formula: C24H8O6
inchikey: CLYVDMAATCIVBF-UHFFFAOYSA-N
norman_susdat_id: NS00005249
pubchem_cid: 67191
smiles: O=c1oc(=O)c2ccc3c4ccc5c6c(ccc(c7ccc1c2c37)c46)c(=O)oc5=O
inchi:
InChI=1S/C24H8O6/c25-21-13-5-1-9-10-2-6-15-20-16(24(28)30-23(15)27)8-4-12(18(10)20)11-3-7-14(22(26)29-21)19(13)17(9)11/h1-8H


name: 8,16-Pyranthrenedione
cas: 128-70-1
chemspiderid: 29144
dtxsid: DTXSID6059578
formula: C30H14O2
inchikey: LLBIOIRWAYBCKK-UHFFFAOYSA-N
norman_susdat_id: NS00020976
pubchem_cid: 31414
smiles: O=C1c2ccccc2c2cc3c4c5c2c1ccc5cc1c2ccccc2C(=O)c(cc3)c41
inchi:
InChI=1S/C30H14O2/c31-29-19-7-3-1-5-17(19)23-13-15-9-12-22-28-24(18-6-2-4-8-20(18)30(22)32)14-16-10-11-21(29)27(23)25(16)26(15)28/h1-14H


name: Laurotetanin
cas: 128-76-7
formula: C19H21NO4
inchikey: GVVXPMORGFYVOO-UHFFFAOYSA-N
norman_susdat_id: NS00097089
smiles: COC1=C(C2=C3C(CC4=CC(=C(C=C42)OC)O)NCCC3=C1)OC
inchi:
InChI=1S/C19H21NO4/c1-22-15-9-12-11(7-14(15)21)6-13-17-10(4-5-20-13)8-16(23-2)19(24-3)18(12)17/h7-9,13,20-21H,4-6H2,1-3H3


name: Benzamide, N,N'-[iminobis(9,10-dihydro-9,10-dioxo-4,1-anthracenediyl)]bis-
cas: 128-79-0
chemspiderid: 4515042
dtxsid: DTXSID1059579
formula: C42H25N3O6
inchikey: OZMARZSNLQTLII-UHFFFAOYSA-N
norman_susdat_id: NS00020977
pubchem_cid: 5362451
smiles: O=C(Nc1c2C(=O)c3c(cccc3)C(=O)c2c(Nc2c3C(=O)c4c(cccc4)C(=O)c3c(NC(=O)c3ccccc3)cc2)cc1)c1ccccc1
inchi:
InChI=1S/C42H25N3O6/c46-37-25-15-7-9-17-27(25)39(48)35-31(44-41(50)23-11-3-1-4-12-23)21-19-29(33(35)37)43-30-20-22-32(45-42(51)24-13-5-2-6-14-24)36-34(30)38(47)26-16-8-10-18-28(26)40(36)49/h1-22,43H,(H,44,50)(H,45,51)


name: D & C Green No. 6
cas: 128-80-3
chemspiderid: 29146
dtxsid: DTXSID9044376
formula: C28H22N2O2
inchikey: TVRGPOFMYCMNRB-UHFFFAOYSA-N
norman_susdat_id: NS00005332
pubchem_cid: 31416
smiles: Cc1ccc(Nc2ccc(Nc3ccc(C)cc3)c3C(=O)c4ccccc4C(=O)c23)cc1
inchi:
InChI=1S/C28H22N2O2/c1-17-7-11-19(12-8-17)29-23-15-16-24(30-20-13-9-18(2)10-14-20)26-25(23)27(31)21-5-3-4-6-22(21)28(26)32/h3-16,29-30H,1-2H3


name: 1H-Naphth[2,3-f]isoindole-1,3,5,10(2H)-tetrone, 4,11-diamino-
cas: 128-81-4
chemspiderid: 60535
dtxsid: DTXSID0059580
formula: C16H9N3O4
inchikey: UOBRDAVIVQKFCM-UHFFFAOYSA-N
norman_susdat_id: NS00024057
pubchem_cid: 67192
smiles: Nc1c2c(=O)c3c(cccc3)c(=O)c2c(N)c2c1c(=O)[nH]c2=O
inchi:
InChI=1S/C16H9N3O4/c17-11-7-8(12(18)10-9(11)15(22)19-16(10)23)14(21)6-4-2-1-3-5(6)13(7)20/h1-4H,17-18H2,(H,19,22,23)


name: 9,10-Anthracenedione, 1-amino-2-bromo-4-[(4-methylphenyl)amino]-
cas: 128-83-6
chemspiderid: 60536
dtxsid: DTXSID5059581
formula: C21H15Br1N2O2
inchikey: SPDRRRCQUXHHLH-UHFFFAOYSA-N
norman_susdat_id: NS00020978
pubchem_cid: 67193
smiles: Cc1ccc(Nc2c3C(=O)c4c(cccc4)C(=O)c3c(N)c(Br)c2)cc1
inchi:
InChI=1S/C21H15BrN2O2/c1-11-6-8-12(9-7-11)24-16-10-15(22)19(23)18-17(16)20(25)13-4-2-3-5-14(13)21(18)26/h2-10,24H,23H2,1H3


name: 9,10-Anthracenedione, 1-(methylamino)-4-[(4-methylphenyl)amino]-
cas: 128-85-8
chemspiderid: 60538
dtxsid: DTXSID5059583
formula: C22H18N2O2
inchikey: ITYXXSSJBOAGAR-UHFFFAOYSA-N
norman_susdat_id: NS00020380
pubchem_cid: 67195
smiles: CNc1c2C(=O)c3c(cccc3)C(=O)c2c(Nc2ccc(C)cc2)cc1
inchi:
InChI=1S/C22H18N2O2/c1-13-7-9-14(10-8-13)24-18-12-11-17(23-2)19-20(18)22(26)16-6-4-3-5-15(16)21(19)25/h3-12,23-24H,1-2H3


name: 2,6-Anthracenedisulfonic acid, 4,8-diamino-9,10-dihydro-1,5-dihydroxy-9,10-dioxo-
cas: 128-86-9
chemspiderid: 60539
dtxsid: DTXSID0059584
formula: C14H10N2O10S2
inchikey: MVWQCFNJWMLYDF-UHFFFAOYSA-N
norman_susdat_id: NS00020737
pubchem_cid: 67196
smiles: Nc1cc(c(O)c2c1C(=O)c1c(O)c(cc(N)c1C2=O)S(=O)(=O)[O-])S(=O)(=O)[O-]
inchi:
InChI=1S/C14H10N2O10S2/c15-3-1-5(27(21,22)23)11(17)9-7(3)13(19)10-8(14(9)20)4(16)2-6(12(10)18)28(24,25)26/h1-2,17-18H,15-16H2,(H,21,22,23)(H,24,25,26)


name: 9,10-Anthracenedione, 1,1'-iminobis[4-amino-
cas: 128-87-0
chemspiderid: 4510563
dtxsid: DTXSID5059585
formula: C28H17N3O4
inchikey: BYONEXGJEYSLBO-UHFFFAOYSA-N
norman_susdat_id: NS00024058
pubchem_cid: 5354354
smiles: Nc1c2C(=O)c3c(cccc3)C(=O)c2c(Nc2c3C(=O)c4c(cccc4)C(=O)c3c(N)cc2)cc1
inchi:
InChI=1S/C28H17N3O4/c29-17-9-11-19(23-21(17)25(32)13-5-1-3-7-15(13)27(23)34)31-20-12-10-18(30)22-24(20)28(35)16-8-4-2-6-14(16)26(22)33/h1-12,31H,29-30H2


name: 9,10-Anthracenedione, 1,1'-iminobis[4-nitro-
cas: 128-88-1
chemspiderid: 4576550
dtxsid: DTXSID0059586
formula: C28H13N3O8
inchikey: NCGPNEIWMXIRRC-UHFFFAOYSA-N
norman_susdat_id: NS00024059
pubchem_cid: 5464132
smiles: [O-][N+](=O)c1c2C(=O)c3c(cccc3)C(=O)c2c(Nc2c3C(=O)c4c(cccc4)C(=O)c3c(cc2)[N+](=O)[O-])cc1
inchi:
InChI=1S/C28H13N3O8/c32-25-13-5-1-3-7-15(13)27(34)23-19(30(36)37)11-9-17(21(23)25)29-18-10-12-20(31(38)39)24-22(18)26(33)14-6-2-4-8-16(14)28(24)35/h1-12,29H


cas: 128-89-2
chemspiderid: 29147
dtxsid: DTXSID5059587
formula: C42H25N3O6
inchikey: HZCNWAWXJDZEHZ-UHFFFAOYSA-N
norman_susdat_id: NS00024060
pubchem_cid: 5354981
smiles: O=C(Nc1cccc2c1C(=O)c1cccc(Nc3c4C(=O)c5c(cccc5)C(=O)c4c(NC(=O)c4ccccc4)cc3)c1C2=O)c1ccccc1
name:
Benzamide, N-[4-[[5-(benzoylamino)-9,10-dihydro-9,10-dioxo-1-anthracenyl]amino]-9,10-dihydro-9,10-dioxo-1-anthracenyl]-

inchi:
InChI=1S/C42H25N3O6/c46-37-25-15-7-8-16-26(25)38(47)36-32(45-42(51)24-13-5-2-6-14-24)22-21-31(35(36)37)43-29-19-9-17-27-33(29)39(48)28-18-10-20-30(34(28)40(27)49)44-41(50)23-11-3-1-4-12-23/h1-22,43H,(H,44,50)(H,45,51)


name: 2,7-Anthracenedisulfonic acid, 9,10-dihydro-1,8-dihydroxy-4,5-dinitro-9,10-dioxo-
cas: 128-90-5
chemspiderid: 2955697
dtxsid: DTXSID0059588
formula: C14H6N2O14S2
inchikey: JJRLFGKLVBSIQX-UHFFFAOYSA-N
norman_susdat_id: NS00024061
pubchem_cid: 3725000
smiles: Oc1c(cc(c2c1C(=O)c1c(C2=O)c(cc(c1O)S(=O)(=O)O)[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)O
inchi:
InChI=1S/C14H6N2O14S2/c17-11-5(31(25,26)27)1-3(15(21)22)7-9(11)14(20)10-8(13(7)19)4(16(23)24)2-6(12(10)18)32(28,29)30/h1-2,17-18H,(H,25,26,27)(H,28,29,30)


name: 9,10-Anthracenedione, 1,5-dihydroxy-4,8-dinitro-
cas: 128-91-6
chemspiderid: 2346928
dtxsid: DTXSID5059589
formula: C14H6N2O8
inchikey: CUIHODIOWPLCMG-UHFFFAOYSA-N
norman_susdat_id: NS00024062
pubchem_cid: 3090916
smiles: Oc1ccc(c2c1C(=O)c1c(c(O)ccc1[N+](=O)[O-])C2=O)[N+](=O)[O-]
inchi:
InChI=1S/C14H6N2O8/c17-7-3-1-5(15(21)22)9-11(7)14(20)10-6(16(23)24)2-4-8(18)12(10)13(9)19/h1-4,17-18H


name: 1,4,5,8-Naphthalenetetracarboxylic acid
cas: 128-97-2
chemspiderid: 29152
dtxsid: DTXSID4059592
formula: C14H8O8
inchikey: OLAPPGSPBNVTRF-UHFFFAOYSA-N
norman_susdat_id: NS00024065
pubchem_cid: 31422
smiles: OC(=O)c1ccc(C(=O)O)c2c(ccc(C(=O)O)c12)C(=O)O
inchi:
InChI=1S/C14H8O8/c15-11(16)5-1-2-6(12(17)18)10-8(14(21)22)4-3-7(9(5)10)13(19)20/h1-4H,(H,15,16)(H,17,18)(H,19,20)(H,21,22)


name: 2-Anthracenesulfonic acid, 1-amino-9,10-dihydro-4-[[(4-methylphenyl)sulfonyl]amino]-9,10-dioxo-
cas: 128-98-3
chemspiderid: 60540
dtxsid: DTXSID9059593
formula: C21H16N2O7S2
inchikey: IIZQAPDECJYKDK-UHFFFAOYSA-N
norman_susdat_id: NS00024066
pubchem_cid: 67203
smiles: Cc1ccc(cc1)S(=O)(=O)Nc1c2C(=O)c3c(cccc3)C(=O)c2c(N)c(c1)S(=O)(=O)O
inchi:
InChI=1S/C21H16N2O7S2/c1-11-6-8-12(9-7-11)31(26,27)23-15-10-16(32(28,29)30)19(22)18-17(15)20(24)13-4-2-3-5-14(13)21(18)25/h2-10,23H,22H2,1H3,(H,28,29,30)


name: 2-Anthracenesulfonic acid, 1-amino-4-[(3-amino-4-sulfophenyl)amino]-9,10-dihydro-9,10-dioxo-
cas: 128-99-4
chemspiderid: 60541
dtxsid: DTXSID4059594
formula: C20H15N3O8S2
inchikey: ZOHPJXCEVYGLJT-UHFFFAOYSA-N
norman_susdat_id: NS00024067
pubchem_cid: 67204
smiles: Nc1cc(Nc2c3C(=O)c4c(cccc4)C(=O)c3c(N)c(c2)S(=O)(=O)O)ccc1S(=O)(=O)O
inchi:
InChI=1S/C20H15N3O8S2/c21-12-7-9(5-6-14(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-Propanol, 2-methyl-3-[(1,7,7-trimethylbicyclo[2.2.1]hept-2-yl)oxy]-
cas: 128119-70-0
chemspiderid: 14285665
dtxsid: DTXSID4051322
formula: C14H26O2
inchikey: YCOHHRPARVZBHK-UHFFFAOYSA-N
norman_susdat_id: NS00020568
pubchem_cid: 18955245
smiles: CC(CO)COC1CC2CCC1(C)C2(C)C
inchi:
InChI=1S/C14H26O2/c1-10(8-15)9-16-12-7-11-5-6-14(12,4)13(11,2)3/h10-12,15H,5-9H2,1-4H3/t10-,11-,12+,14+/m0/s1


cas: 128192-17-6
dtxsid: DTXSID10106284
norman_susdat_id: NS00113605
name:
Siloxanes and Silicones, di-Me, 3-hydroxypropyl Me, 3-hydroxypropyl group-terminated, ethoxylated propoxylated


name: Escitalopram
cas: 128196-01-0
chebiid: CHEBI:36791
chemspiderid: 129277
dtxsid: DTXSID8048440
formula: C20H21FN2O
inchikey: WSEQXVZVJXJVFP-FQEVSTJZSA-N
norman_susdat_id: NS00068032
pubchem_cid: 146570
smiles: CN(C)CCC[C@@]1(c2ccc(cc2CO1)C#N)c3ccc(cc3)F
inchi:
InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1


cas: 1282041-94-4
formula: C14H12F7N5S
inchikey: OIZSVTOIBNSVOS-UHFFFAOYSA-N
norman_susdat_id: NS00072981
pubchem_cid: 51347395
smiles: Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(C(C)(F)F)nc2n1
name:
2-(1,1-difluoroethyl)-5-methyl-n-[4-(pentafluoro-??-sulfanyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

inchi:
InChI=1S/C14H12F7N5S/c1-8-7-11(26-13(22-8)24-12(25-26)14(2,15)16)23-9-3-5-10(6-4-9)27(17,18,19,20)21/h3-7,23H,1-2H3


name: Taselisib
cas: 1282512-48-4
dtxsid: DTXSID00155842
formula: C24H28N8O2
inchikey: BEUQXVWXFDOSAQ-UHFFFAOYSA-N
norman_susdat_id: NS00072930
pubchem_cid: 51001932
smiles: Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C(C)(C)C(N)=O)c4)cc2OCC3)n(C(C)C)n1
inchi:
InChI=1S/C24H28N8O2/c1-14(2)32-22(27-15(3)29-32)19-13-30-8-9-34-20-10-16(6-7-18(20)21(30)28-19)17-11-26-31(12-17)24(4,5)23(25)33/h6-7,10-14H,8-9H2,1-5H3,(H2,25,33)


name: Chaetoviridin A
cas: 128252-98-2
chebiid: CHEBI:67610
chemspiderid: 4953135
dtxsid: DTXSID80893270
formula: C23H25ClO6
inchikey: HWSQVPGTQUYLEQ-CCBHEJLASA-N
norman_susdat_id: NS00094911
pubchem_cid: 6450533
smiles: CC[C@H](C)/C=C/C1=CC2=C(C(=O)[C@@]3(C(=C(C(=O)O3)C(=O)[C@@H](C)[C@@H](C)O)C2=CO1)C)Cl
inchi:
InChI=1S/C23H25ClO6/c1-6-11(2)7-8-14-9-15-16(10-29-14)18-17(20(26)12(3)13(4)25)22(28)30-23(18,5)21(27)19(15)24/h7-13,25H,6H2,1-5H3/b8-7+/t11-,12-,13+,23-/m0/s1


name: bivalirudin
cas: 128270-60-0
chebiid: CHEBI:59173
inchikey: OIRCOABEOLEUMC-GEJPAHFPSA-N
norman_susdat_id: NS00078779
smiles:
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](N)Cc4ccccc4)C(=O)N5CCC[C@H]5C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc6ccc(O)cc6)C(=O)N[C@@H](CC(C)C)C(=O)O


name: Phthalimidoperoxycaproic acid
cas: 128275-31-0
chemspiderid: 8036120
dtxsid: DTXSID60155848
formula: C14H15N1O5
inchikey: UZJGVXSQDRSSHU-UHFFFAOYSA-N
norman_susdat_id: NS00007499
pubchem_cid: 9860421
smiles: OOC(=O)CCCCCN1C(=O)c2ccccc2C1=O
inchi:
InChI=1S/C14H15NO5/c16-12(20-19)8-2-1-5-9-15-13(17)10-6-3-4-7-11(10)14(15)18/h3-4,6-7,19H,1-2,5,8-9H2


cas: 128286-13-5
chemspiderid: NA
formula: C16H14Cl2I3N1O5
inchikey: XMXRYULKKLMYGH-UHFFFAOYSA-N
norman_susdat_id: NS00002901
pubchem_cid: 19825447
smiles: CC(C)C1OCC(CO1)C(=O)Nc1c(I)c(C(Cl)=O)c(I)c(C(Cl)=O)c1I
name:
2,4,6-triiodo-5-[[[2-(1-methylethyl)-1,3-dioxan-5-yl]carbonyl]amino]-1,3-Benzenedicarbonyl dichloride

inchi:
InChI=1S/C16H14Cl2I3NO5/c1-5(2)16-26-3-6(4-27-16)15(25)22-12-10(20)7(13(17)23)9(19)8(11(12)21)14(18)24/h5-6,16H,3-4H2,1-2H3,(H,22,25)


name: Cinalukast
cas: 128312-51-6
chebiid: CHEBI:126598
dtxsid: DTXSID1045742
formula: C23H28N2O3S
inchikey: BZMKNPGKXJAIDV-VAWYXSNFSA-N
norman_susdat_id: NS00069230
pubchem_cid: 6436135
smiles: CCC(CC)(CC(=O)Nc1cccc(/C=C/c2nc(C3CCC3)cs2)c1)C(=O)O
inchi:
InChI=1S/C23H28N2O3S/c1-3-23(4-2,22(27)28)14-20(26)24-18-10-5-7-16(13-18)11-12-21-25-19(15-29-21)17-8-6-9-17/h5,7,10-13,15,17H,3-4,6,8-9,14H2,1-2H3,(H,24,26)(H,27,28)/b12-11+


cas: 1283129-18-9
inchikey: JQWGHLKGTOZZKO-LDZPPIGGSA-N
norman_susdat_id: NS00077316
name:
(1S)-1,5-anhydro-2,3,4,6-tetrakis-O-(2,2-dimethylpropanoyl)-1-(3-{[5-(4-fluorophenyl)-2-thienyl]methyl}-4-methylphenyl)-D-glucitol

smiles:
CC(C(=O)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1OC(C(C)(C)C)=O)OC(C(C)(C)C)=O)COC(C(C)(C)C)=O)C1=CC(=C(C=C1)C)CC=1SC(=CC1)C1=CC=C(C=C1)F)(C)C


name: 9,9-bis(4-bromophenyl)fluorene
cas: 128406-10-0
chemspiderid: 8871260
dtxsid: DTXSID70443607
formula: C25H16Br2
inchikey: VQTLUEKUYMRVDS-UHFFFAOYSA-N
norman_susdat_id: NS00000858
pubchem_cid: 10695915
smiles: BrC1=CC=C(C=C1)C1(C2=CC=CC=C2C2=CC=CC=C12)C1=CC=C(Br)C=C1
inchi:
InChI=1S/C25H16Br2/c26-19-13-9-17(10-14-19)25(18-11-15-20(27)16-12-18)23-7-3-1-5-21(23)22-6-2-4-8-24(22)25/h1-16H


name: C*CAVITRON 82006
cas: 128446-35-5
inchikey: ODLHGICHYURWBS-FOSILIAISA-N
norman_susdat_id: NS00078775
smiles:
CC(COC[C@H]1[C@H]2[C@H]([C@@H]([C@@H](O1)O[C@H]3[C@@H](O[C@H]([C@H]([C@@H]3O)O)O[C@H]4[C@@H](O[C@H]([C@H]([C@@H]4O)O)O[C@H]5[C@@H](O[C@H]([C@H]([C@@H]5O)O)O[C@H]6[C@@H](O[C@H]([C@H]([C@@H]6O)O)O[C@H]7[C@@H](O[C@H]([C@H]([C@@H]7O)O)O[C@H]8[C@@H](O[C@@H](O2)[C@H]([C@@H]8O)O)COCC(C)O)COCC(C)O)COCC(C)O)COCC(C)O)COCC(C)O)COCC(C)O)O)O)O


name: Arbutamine
cas: 128470-16-6
chebiid: CHEBI:50580
chemspiderid: 54785
dtxsid: DTXSID00155908
formula: C18H23N1O4
inchikey: IIRWWTKISYTTBL-SFHVURJKSA-N
norman_susdat_id: NS00002336
pubchem_cid: 60789
smiles: O[C@@H](CNCCCCc1ccc(O)cc1)c1ccc(O)c(O)c1
inchi:
InChI=1S/C18H23NO4/c20-15-7-4-13(5-8-15)3-1-2-10-19-12-18(23)14-6-9-16(21)17(22)11-14/h4-9,11,18-23H,1-3,10,12H2/t18-/m0/s1


cas: 128517-07-7
formula: C24H36N4O6S2
inchikey: OHRURASPPZQGQM-HMLXJHLFSA-N
norman_susdat_id: NS00073696
pubchem_cid: 90488850
smiles: C/C=C1NC(=O)[C@H]2CSSCCC=C[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O
name:
7-ethylidene-4,21-bis(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetraazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone

inchi:
InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7?,16-6-/t15-,17-,19-,20+/m1/s1


name: N,N'-(Benzene-1,3-diyldimethanediyl)bis(12-hydroxyoctadecanamide)
cas: 128554-52-9
chemspiderid: 13442673
dtxsid: DTXSID5052670
formula: C44H80N2O4
inchikey: NOWNHFCLWUPOCO-UHFFFAOYNA-N
norman_susdat_id: NS00019639
pubchem_cid: NA
smiles: CCCCCCC(O)CCCCCCCCCCC(=O)NCC1=CC(CNC(=O)CCCCCCCCCCC(O)CCCCCC)=CC=C1
inchi:
InChI=1S/C44H80N2O4/c1-3-5-7-21-30-41(47)32-23-17-13-9-11-15-19-25-34-43(49)45-37-39-28-27-29-40(36-39)38-46-44(50)35-26-20-16-12-10-14-18-24-33-42(48)31-22-8-6-4-2/h27-29,36,41-42,47-48H,3-26,30-35,37-38H2,1-2H3,(H,45,49)(H,46,50)/t41-,42+


name: ospemifene
cas: 128607-22-7
chebiid: CHEBI:73275
dtxsid: DTXSID90869764
formula: C24H23ClO2
inchikey: LUMKNAVTFCDUIE-VHXPQNKSSA-N
norman_susdat_id: NS00068653
pubchem_cid: 3036505
smiles: OCCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1
inchi:
InChI=1S/C24H23ClO2/c25-16-15-23(19-7-3-1-4-8-19)24(20-9-5-2-6-10-20)21-11-13-22(14-12-21)27-18-17-26/h1-14,26H,15-18H2/b24-23-


cas: 128621-72-7
chebiid: CHEBI:138240
chemspiderid: 391493
dtxsid: DTXSID10869766
formula: C13H10Cl2F3N3O3
inchikey: YHKBGVDUSSWOAB-UHFFFAOYSA-N
norman_susdat_id: NS00001019
pubchem_cid: 443229
smiles: Cc1nn(-c2cc(CC(Cl)C(O)=O)c(Cl)cc2F)c(=O)n1C(F)F
name:
2-Chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoic acid

inchi:
InChI=1S/C13H10Cl2F3N3O3/c1-5-19-21(13(24)20(5)12(17)18)10-3-6(2-8(15)11(22)23)7(14)4-9(10)16/h3-4,8,12H,2H2,1H3,(H,22,23)


name: PyBOP
cas: 128625-52-5
chemspiderid: 2006820
dtxsid: DTXSID40369209
formula: C18H28N6O1P1
inchikey: VIAFLMPQBHAMLI-UHFFFAOYSA-N
norman_susdat_id: NS00024054
pubchem_cid: 2724699
smiles: F[P-](F)(F)(F)(F)F.C1CCN(C1)[P+](ON1N=NC2=CC=CC=C12)(N1CCCC1)N1CCCC1
inchi:
InChI=1S/C18H28N6OP/c1-2-10-18-17(9-1)19-20-24(18)25-26(21-11-3-4-12-21,22-13-5-6-14-22)23-15-7-8-16-23/h1-2,9-10H,3-8,11-16H2/q+1


name: Carfentrazone-ethyl
cas: 128639-02-1
chebiid: CHEBI:138244
chemspiderid: 77773
dtxsid: DTXSID4032532
formula: C15H14Cl2F3N3O3
inchikey: MLKCGVHIFJBRCD-UHFFFAOYNA-N
norman_susdat_id: NS00019702
pubchem_cid: NA
smiles: CCOC(=O)C(Cl)(Cl)Cc1ccc(F)c(c1)n1nc(C)n(C(F)F)c1=O
inchi:
InChI=1S/C15H14Cl2F3N3O3/c1-3-26-12(24)15(16,17)7-9-4-5-10(18)11(6-9)23-14(25)22(13(19)20)8(2)21-23/h4-6,13H,3,7H2,1-2H3


name: N-(4,4,4-Trifluoro-3-oxo-1-phenylbutan-2-yl)ethanimidic acid
cas: 128656-63-3
dtxsid: DTXSID30926183
formula: C12H12F3NO2
inchikey: JTIIYPHJIDENCW-JTQLQIEISA-N
norman_susdat_id: NS00069438
pubchem_cid: 124969
smiles: CC(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F
inchi:
InChI=1S/C12H12F3NO2/c1-8(17)16-10(11(18)12(13,14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,16,17)/t10-/m0/s1


name: Verubecestat
cas: 1286770-55-5
formula: C17H17F2N5O3S
inchikey: YHYKUSGACIYRML-KRWDZBQOSA-N
norman_susdat_id: NS00073425
pubchem_cid: 51352361
smiles: CN1C(=N)N[C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CS1(=O)=O
inchi:
InChI=1S/C17H17F2N5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1


name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Nonadecafluorooctadecane
cas: 1287702-47-9
dtxsid: DTXSID30895325
formula: C18H19F19
inchikey: IBMIKGQEDHLOMX-UHFFFAOYSA-N
norman_susdat_id: NS00110020
smiles: CCCCCCCCCC(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/C18H19F19/c1-2-3-4-5-6-7-8-9-10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)17(33,34)18(35,36)37/h2-9H2,1H3


name: Mycophenolate mofetil
cas: 128794-94-5
chebiid: CHEBI:8764
chemspiderid: 4444535
dtxsid: DTXSID3023340
formula: C23H31N1O7
inchikey: RTGDFNSFWBGLEC-SYZQJQIISA-N
norman_susdat_id: NS00006994
pubchem_cid: 5281078
smiles: COc1c(C)c2COC(=O)c2c(O)c1CC=C(/C)CCC(=O)OCCN1CCOCC1
inchi:
InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+


name: Rimegepant
cas: 1289023-67-1
dtxsid: DTXSID70156003
formula: C28H28F2N6O3
inchikey: KRNAOFGYEFKHPB-ANJVHQHFSA-N
norman_susdat_id: NS00072932
smiles: N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F
inchi:
InChI=1S/C28H28F2N6O3/c29-20-6-1-4-17(23(20)30)18-8-9-22(25-19(24(18)31)5-2-12-32-25)39-28(38)35-14-10-16(11-15-35)36-21-7-3-13-33-26(21)34-27(36)37/h1-7,12-13,16,18,22,24H,8-11,14-15,31H2,(H,33,34,37)/t18-,22+,24-/m0/s1


name: 1H,2H,2H-perfluorooctanal (2,4-dinitrophenyl)hydrazone
cas: 128917-19-1
dtxsid: DTXSID60897094
formula: C14H7F13N4O4
inchikey: DFKGWBDJNHAXEO-KLCRIKRISA-N
norman_susdat_id: NS00111166
smiles: [O-][N+](=O)C1=CC(=C(NN=CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1)[N+]([O-])=O
inchi:
InChI=1S/C14H7F13N4O4/c15-9(16,10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27)3-4-28-29-7-2-1-6(30(32)33)5-8(7)31(34)35/h1-2,4-5,29H,3H2/b28-4+


name: Formoterol
cas: 128954-45-0
dtxsid: DTXSID90217701
formula: C19H24N2O4
inchikey: BPZSYCZIITTYBL-BFUOFWGJSA-N
norman_susdat_id: NS00099150
pubchem_cid: 9862958
smiles: COc1ccc(C[C@@H](C)NC[C@@H](O)c2ccc(O)c(NC=O)c2)cc1
inchi:
InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/t13-,19-/m1/s1


name: Cyproheptadine
cas: 129-03-3
chebiid: CHEBI:4046
chemspiderid: 2810
dtxsid: DTXSID8022872
formula: C21H21N1
inchikey: JJCFRYNCJDLXIK-UHFFFAOYSA-N
norman_susdat_id: NS00004763
pubchem_cid: 2913
smiles: CN1CCC(CC1)=C1c2ccccc2C=Cc2ccccc12
inchi:
InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3


name: Warfarin sodium
cas: 129-06-6
chemspiderid: 17333193
formula: C19H16O4
inchikey: FQEPJUOLUDFINX-UHFFFAOYSA-N
norman_susdat_id: NS00014244
pubchem_cid: 9905588
smiles: [Na+].CC(=O)CC([C-]1C(=O)Oc2ccccc2C1=O)c3ccccc3
inchi:
InChI=1S/C19H15O4.Na/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22;/h2-10,15H,11H2,1H3;/q-1;+1


name: C.I. Vat Yellow 2
cas: 129-09-9
chemspiderid: 29155
dtxsid: DTXSID1051646
formula: C28H14N2O2S2
inchikey: GFFQNEGBFFGLQG-UHFFFAOYSA-N
norman_susdat_id: NS00020979
pubchem_cid: 31425
smiles: O=C1c2ccc3nc(sc3c2C(=O)c2ccc3nc(sc3c12)c1ccccc1)c1ccccc1
inchi:
InChI=1S/C28H14N2O2S2/c31-23-18-12-14-20-26(34-28(30-20)16-9-5-2-6-10-16)22(18)24(32)17-11-13-19-25(21(17)23)33-27(29-19)15-7-3-1-4-8-15/h1-14H


name: Merbromin
cas: 129-16-8
chebiid: CHEBI:6763
formula: C20H10Br2HgO6.2Na
inchikey: SQFDQLBYJKFDDO-UHFFFAOYSA-K
norman_susdat_id: NS00079127
smiles: [Na+].[Na+].[O-]C(=O)c4ccccc4C=1c3cc(Br)c([O-])c([Hg]O)c3O/C/2=C/C(=O)C(/Br)=C\C=1\2
inchi:
InChI=1/C20H9Br2O5.Hg.2Na.H2O/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-3-1-2-4-10(9)20(25)26;;;;/h1-7,24H,(H,25,26);;;;1H2/q;3*+1;/p-3/rC20H10Br2HgO6.2Na/c21-12-5-10-15(7-14(12)24)29-19-11(6-13(22)18(25)17(19)23-28)16(10)8-3-1-2-4-9(8)20(26)27;;/h1-7,25,28H,(H,26,27);;/q;2*+1/p-2


name: CI 42045
cas: 129-17-9
chemspiderid: 80086
formula: C27H34N2O6S2
inchikey: RJKKOTYXWNWZTJ-UHFFFAOYSA-N
norman_susdat_id: NS00013499
pubchem_cid: 88753
smiles: [Na+].CCN(CC)c1ccc(cc1)[C+](c2ccc(cc2)N(CC)CC)c3ccc(cc3[S]([O-])(=O)=O)[S]([O-])(=O)=O
inchi:
InChI=1S/C27H32N2O6S2.Na/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-18-17-24(36(30,31)32)19-26(25)37(33,34)35;/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35);/q;+1/p-1


name: 4-butyl-1,2-diphenylpyrazolidine-3,5-dione, sodium salt
cas: 129-18-0
formula: C19H19N2O2.Na
inchikey: BSYZHKCQBROKHA-UHFFFAOYSA-N
norman_susdat_id: NS00079303
smiles: [Na+].CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3
inchi:
InChI=1/C19H20N2O2.Na/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16;/h4-13,17H,2-3,14H2,1H3;/q;+1


name: Oxyphenbutazone
cas: 129-20-4
chebiid: CHEBI:76258
chemspiderid: 4480
dtxsid: DTXSID1045291
formula: C19H20N2O3
inchikey: HFHZKZSRXITVMK-UHFFFAOYSA-N
norman_susdat_id: NS00009020
pubchem_cid: 4641
smiles: CCCCC1C(=O)N(N(C1=O)c1ccc(O)cc1)c1ccccc1
inchi:
InChI=1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3


name: 9,10-Anthracenedione, 1,1'-[(7-oxo-7H-benz[de]anthracene-3,9-diyl)diimino]bis-
cas: 129-22-6
chemspiderid: 60542
dtxsid: DTXSID9059595
formula: C45H24N2O5
inchikey: HJWRIENCONWZPB-UHFFFAOYSA-N
norman_susdat_id: NS00024069
pubchem_cid: 67205
smiles: O=C1c2cccc(Nc3ccc4c5c(cc(Nc6cccc7c6C(=O)c6c(cccc6)C7=O)cc5)C(=O)c5c4c3ccc5)c2C(=O)c2c1cccc2
inchi:
InChI=1S/C45H24N2O5/c48-41-26-8-1-3-10-28(26)44(51)39-32(41)14-6-16-36(39)46-23-18-19-24-25-20-21-35(30-12-5-13-31(38(25)30)43(50)34(24)22-23)47-37-17-7-15-33-40(37)45(52)29-11-4-2-9-27(29)42(33)49/h1-22,46-47H


name: Benzamide, N,N'-[iminobis(9,10-dihydro-9,10-dioxo-5,1-anthracenediyl)]bis-
cas: 129-28-2
chemspiderid: 60544
dtxsid: DTXSID4059596
formula: C42H25N3O6
inchikey: INRJLKFJRQCGOR-UHFFFAOYSA-N
norman_susdat_id: NS00024070
pubchem_cid: 67207
smiles: O=C(Nc1cccc2c1C(=O)c1cccc(Nc3cccc4c3C(=O)c3cccc(NC(=O)c5ccccc5)c3C4=O)c1C2=O)c1ccccc1
inchi:
InChI=1S/C42H25N3O6/c46-37-27-17-9-21-31(44-41(50)23-11-3-1-4-12-23)35(27)39(48)25-15-7-19-29(33(25)37)43-30-20-8-16-26-34(30)38(47)28-18-10-22-32(36(28)40(26)49)45-42(51)24-13-5-2-6-14-24/h1-22,43H,(H,44,50)(H,45,51)


name: Acetamide, N,N'-bis(9,10-dihydro-9,10-dioxo-1,5-anthracenediyl)bis-
cas: 129-30-6
chemspiderid: 2205
dtxsid: DTXSID9059597
formula: C18H14N2O4
inchikey: FKRYJILJIVPKTR-UHFFFAOYSA-N
norman_susdat_id: NS00024071
pubchem_cid: 67208
smiles: CC(=O)Nc1cccc2c1C(=O)c1c(c(NC(=O)C)ccc1)C2=O
inchi:
InChI=1S/C18H14N2O4/c1-9(21)19-13-7-3-5-11-15(13)17(23)12-6-4-8-14(20-10(2)22)16(12)18(11)24/h3-8H,1-2H3,(H,19,21)(H,20,22)


name: 9,10-Dihydro-8-nitro-9,10-dioxoanthracene-1-sulphonic acid
cas: 129-37-3
chemspiderid: 60546
dtxsid: DTXSID70156023
formula: C14H7N1O7S1
inchikey: VGIVZECXTZAEHI-UHFFFAOYSA-N
norman_susdat_id: NS00024072
pubchem_cid: 67209
smiles: OS(=O)(=O)c1cccc2c1C(=O)c1c(cccc1[N+](=O)[O-])C2=O
inchi:
InChI=1S/C14H7NO7S/c16-13-7-3-1-5-9(15(18)19)11(7)14(17)12-8(13)4-2-6-10(12)23(20,21)22/h1-6H,(H,20,21,22)


name: 9,10-Anthracenedione, 1-(butylamino)-
cas: 129-45-3
chemspiderid: 60549
dtxsid: DTXSID6059603
formula: C18H17N1O2
inchikey: AHOSCUOPPDQVDR-UHFFFAOYSA-N
norman_susdat_id: NS00024076
pubchem_cid: 67212
smiles: CCCCNc1cccc2c1C(=O)c1c(cccc1)C2=O
inchi:
InChI=1S/C18H17NO2/c1-2-3-11-19-15-10-6-9-14-16(15)18(21)13-8-5-4-7-12(13)17(14)20/h4-10,19H,2-3,11H2,1H3


name: Suramin sodium
cas: 129-46-4
chebiid: CHEBI:9364
formula: C51H40N6O23S6.6Na
inchikey: VAPNKLKDKUDFHK-UHFFFAOYSA-H
norman_susdat_id: NS00079136
inchi:
InChI=1/C51H40N6O23S6.6Na/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80;;;;;;/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80);;;;;;/q;6*+1/p-6

smiles:
[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].Cc1ccc(cc1NC(=O)c2cccc(NC(=O)Nc3cccc(c3)C(=O)Nc4cc(ccc4C)C(=O)Nc5ccc(c6cc(cc(c56)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])c2)C(=O)Nc7ccc(c8cc(cc(c78)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]


name: Methysergide hydrogen maleate
cas: 129-49-7
chebiid: CHEBI:6894
formula: C21H27N3O2.C4H4O4
inchikey: LWYXFDXUMVEZKS-ZVFOLQIPSA-N
norman_susdat_id: NS00079311
smiles: CC[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3cn(C)c4cccc(C2=C1)c34.OC(=O)\C=C/C(=O)O
inchi:
InChI=1/C21H27N3O2.C4H4O4/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14;5-3(6)1-2-4(7)8/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26);1-2H,(H,5,6)(H,7,8)


name: Ergometrine tartrate
cas: 129-50-0
formula: C19H23N3O2.1/2C4H6O6
inchikey: VGCBXONYFMDCTE-VSDOXBCFSA-N
norman_susdat_id: NS00079137
smiles: C[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34.OC(C(O)C(=O)O)C(=O)O
inchi:
InChI=1/C19H23N3O2.C4H6O6/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13;5-1(3(7)8)2(6)4(9)10/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24);1-2,5-6H,(H,7,8)(H,9,10)


name: Ergometrine hydrogen maleate
cas: 129-51-1
chebiid: CHEBI:31554
formula: C19H23N3O2.C4H4O4
inchikey: YREISLCRUMOYAY-IIPCNOPRSA-N
norman_susdat_id: NS00079304
smiles: C[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34.OC(=O)\C=C/C(=O)O
inchi:
InChI=1/C19H23N3O2.C4H4O4/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13;5-3(6)1-2-4(7)8/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24);1-2H,(H,5,6)(H,7,8)


name: [3,3'-Bianthra[1,9-cd]pyrazole]-6,6'(2H,2'H)-dione
cas: 129-54-4
chemspiderid: 4576551
dtxsid: DTXSID1059604
formula: C28H14N4O2
inchikey: ZNDLBTGDGBGUCL-UHFFFAOYSA-N
norman_susdat_id: NS00020980
pubchem_cid: 5464133
smiles: O=c1c2c3c([nH]nc3c3c1cccc3)c(cc2)c1c2[nH]nc3c2c(cc1)c(=O)c1c3cccc1
inchi:
InChI=1S/C28H14N4O2/c33-27-17-7-3-1-5-13(17)23-21-19(27)11-9-15(25(21)31-29-23)16-10-12-20-22-24(30-32-26(16)22)14-6-2-4-8-18(14)28(20)34/h1-12H,(H,29,31)(H,30,32)


name: Sodium acetrizoate
cas: 129-63-5
formula: C9H6I3NO3.Na
inchikey: KMHCLAMTODGQSP-UHFFFAOYSA-M
norman_susdat_id: NS00079548
smiles: CC(=O)N([Na])c1c(I)cc(I)c(C(=O)O)c1I
inchi:
InChI=1/C9H6I3NO3.Na/c1-3(14)13-8-5(11)2-4(10)6(7(8)12)9(15)16;/h2H,1H3,(H2,13,14,15,16);/q;+1/p-1/rC9H5I3NNaO3/c1-3(15)13(14)8-5(11)2-4(10)6(7(8)12)9(16)17/h2H,1H3,(H,16,17)


name: Aceanthryleno[2,1-a]aceanthrylene-5,13-dione
cas: 129-68-0
chemspiderid: 60550
dtxsid: DTXSID6059605
formula: C30H38O2
inchikey: NUNPDAMQSBMCIG-UHFFFAOYSA-N
norman_susdat_id: NS00024077
pubchem_cid: 67214
smiles: O=c1c2cccc3c4c(c5cccc6c5=c4c4c(cccc4)c6=O)c(=c23)c2ccccc12
inchi:
InChI=1S/C30H38O2/c31-29-17-9-3-1-7-15(17)25-23-19(11-5-13-21(23)29)28-26-16-8-2-4-10-18(16)30(32)22-14-6-12-20(24(22)26)27(25)28/h15-22,27-28H,1-14H2/t15-,16-,17-,18+,19+,20-,21+,22-,27-,28+/m0/s1


name: Leucomalachite green
cas: 129-73-7
chemspiderid: 60551
dtxsid: DTXSID7031531
formula: C23H26N2
inchikey: WZKXBGJNNCGHIC-UHFFFAOYSA-N
norman_susdat_id: NS00010601
pubchem_cid: 67215
smiles: CN(C)c1ccc(cc1)C(c2ccccc2)c3ccc(cc3)N(C)C
inchi:
InChI=1S/C23H26N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,23H,1-4H3


name: Buclizine dihydrochloride
cas: 129-74-8
chebiid: CHEBI:61193
formula: C28H33ClN2.2ClH
inchikey: SDBHDSZKNVDKNU-UHFFFAOYSA-N
norman_susdat_id: NS00079550
smiles: Cl.Cl.CC(C)(C)c1ccc(CN2CCN(CC2)C(c3ccccc3)c4ccc(Cl)cc4)cc1
inchi:
InChI=1/C28H33ClN2.2ClH/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24;;/h4-16,27H,17-21H2,1-3H3;2*1H


name: Piperidolate hydrochloride
cas: 129-77-1
chebiid: CHEBI:32007
formula: C21H25NO2.ClH
inchikey: RBGWCEWDAHDPEH-UHFFFAOYSA-N
norman_susdat_id: NS00079138
smiles: Cl.CCN1CCCC(C1)OC(=O)C(c2ccccc2)c3ccccc3
inchi:
InChI=1/C21H25NO2.ClH/c1-2-22-15-9-14-19(16-22)24-21(23)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18;/h3-8,10-13,19-20H,2,9,14-16H2,1H3;1H


name: Phenampromide
cas: 129-83-9
dtxsid: DTXSID10911012
formula: C17H26N2O
inchikey: DHTRHEVNFFZCNU-OAHLLOKOSA-N
norman_susdat_id: NS00041968
pubchem_cid: 20054994
smiles: O=C(N(C=1C=CC=CC1)C(C)CN2CCCCC2)CC
inchi:
InChI=1/C17H26N2O/c1-3-17(20)19(16-10-6-4-7-11-16)15(2)14-18-12-8-5-9-13-18/h4,6-7,10-11,15H,3,5,8-9,12-14H2,1-2H3


name: 1-Naphthalenesulfonic acid, 8-[(4-methylphenyl)amino]-
cas: 129-90-8
chemspiderid: 60552
dtxsid: DTXSID1059606
formula: C17H15N1O3S1
inchikey: FDXOYIGOUGEQBC-UHFFFAOYSA-N
norman_susdat_id: NS00024079
pubchem_cid: 67216
smiles: Cc1ccc(Nc2cccc3cccc(c23)S(=O)(=O)O)cc1
inchi:
InChI=1S/C17H15NO3S/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)


name: 1,6-Naphthalenedisulfonic acid, 8-amino-
cas: 129-91-9
chemspiderid: 8325
dtxsid: DTXSID6059607
formula: C10H9N1O6S2
inchikey: YDEOXZHCPCPPJG-UHFFFAOYSA-N
norman_susdat_id: NS00024080
pubchem_cid: 67217
smiles: Nc1c2c(cccc2S(=O)(=O)O)cc(c1)S(=O)(=O)O
inchi:
InChI=1S/C10H9NO6S2/c11-8-5-7(18(12,13)14)4-6-2-1-3-9(10(6)8)19(15,16)17/h1-5H,11H2,(H,12,13,14)(H,15,16,17)


name: 1-Naphthalenesulfonic acid, 6,8-bis(phenylamino)-
cas: 129-93-1
chemspiderid: 60554
dtxsid: DTXSID1059608
formula: C22H18N2O3S1
inchikey: USFSONWQSVCJBO-UHFFFAOYSA-N
norman_susdat_id: NS00024081
pubchem_cid: 67218
smiles: OS(=O)(=O)c1c2c(Nc3ccccc3)cc(Nc3ccccc3)cc2ccc1
inchi:
InChI=1S/C22H18N2O3S/c25-28(26,27)21-13-7-8-16-14-19(23-17-9-3-1-4-10-17)15-20(22(16)21)24-18-11-5-2-6-12-18/h1-15,23-24H,(H,25,26,27)


name: Disodium 4,5-dihydroxynaphthalene-2,7-disulphonate
cas: 129-96-4
formula: C10H8O8S2.2Na
inchikey: AFGPCIMUGMJQPD-UHFFFAOYSA-L
norman_susdat_id: NS00093514
smiles: [Na+].[Na+].Oc1cc(cc2cc(cc(O)c12)S(=O)(=O)[O-])S(=O)(=O)[O-]
inchi:
InChI=1/C10H8O8S2.2Na/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8;;/h1-4,11-12H,(H,13,14,15)(H,16,17,18);;/q;2*+1/p-2


name: Versetamide
cas: 129009-83-2
chemspiderid: 54794
dtxsid: DTXSID00156031
formula: C20H37N5O10
inchikey: AXFGWXLCWCNPHP-UHFFFAOYSA-N
norman_susdat_id: NS00040672
pubchem_cid: 60806
smiles: COCCNC(=O)CN(CCN(CCN(CC(O)=O)CC(=O)NCCOC)CC(O)=O)CC(O)=O
inchi:
InChI=1S/C20H37N5O10/c1-34-9-3-21-16(26)11-24(14-19(30)31)7-5-23(13-18(28)29)6-8-25(15-20(32)33)12-17(27)22-4-10-35-2/h3-15H2,1-2H3,(H,21,26)(H,22,27)(H,28,29)(H,30,31)(H,32,33)


name: Ocaperidone
cas: 129029-23-8
dtxsid: DTXSID10156042
formula: C24H25FN4O2
inchikey: ZZQNEJILGNNOEP-UHFFFAOYSA-N
norman_susdat_id: NS00068303
pubchem_cid: 71351
smiles: Cc1nc2c(C)cccn2c(=O)c1CCN1CCC(c2noc3cc(F)ccc23)CC1
inchi:
InChI=1S/C24H25FN4O2/c1-15-4-3-10-29-23(15)26-16(2)19(24(29)30)9-13-28-11-7-17(8-12-28)22-20-6-5-18(25)14-21(20)31-27-22/h3-6,10,14,17H,7-9,11-13H2,1-2H3


name: PF-03084014
cas: 1290543-63-3
dtxsid: DTXSID60235679
formula: C27H41F2N5O
inchikey: VFCRKLWBYMDAED-REWPJTCUSA-N
norman_susdat_id: NS00072228
pubchem_cid: 46224413
smiles: CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CNCC(C)(C)C)cn1
inchi:
InChI=1S/C27H41F2N5O/c1-7-8-23(32-20-10-9-18-11-19(28)12-22(29)21(18)13-20)25(35)33-24-14-34(17-31-24)27(5,6)16-30-15-26(2,3)4/h11-12,14,17,20,23,30,32H,7-10,13,15-16H2,1-6H3,(H,33,35)/t20-,23-/m0/s1


name: Bis(3-cyclopentadienyl)dichlorozirconium
cas: 1291-32-3
formula: C10H10Cl2Zr
inchikey: AWLIVPBWHCIJTK-UHFFFAOYSA-L
norman_susdat_id: NS00081263
smiles: Cl[Zr](Cl)(C1=CCC=C1)C2=CCC=C2
inchi:
InChI=1/2C5H5.2ClH.Zr/c2*1-2-4-5-3-1;;;/h2*1-2,5H,3H2;2*1H;/q;;;;+2/p-2/rC10H10Cl2Zr/c11-13(12,9-5-1-2-6-9)10-7-3-4-8-10/h1,3,5-8H,2,4H2


name: Potassium N,N-Bis(perfluorobutanesulfonyl)amide
cas: 129135-87-1
chemspiderid: 8386704
dtxsid: DTXSID60462160
formula: C8H1F18N1O4S2
inchikey: XESFGOBWYAMCMB-UHFFFAOYSA-N
norman_susdat_id: NS00018750
pubchem_cid: 11319533
smiles: [K+].FC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C8HF18NO4S2/c9-1(10,5(17,18)19)3(13,14)7(23,24)32(28,29)27-33(30,31)8(25,26)4(15,16)2(11,12)6(20,21)22/h27H


cas: 129154-21-8
dtxsid: DTXSID60883033
norman_susdat_id: NS00111000
name:
Poly[oxy(1,1,2,2,3,3,4,4-octafluoro-1,4-butanediyl)], .alpha.-(heptafluoropropyl)-.omega.-(heptafluoropropoxy)-


name: Bisphenol TMC
cas: 129188-99-4
chemspiderid: 3346809
dtxsid: DTXSID50881048
formula: C21H26O2
inchikey: UMPGNGRIGSEMTC-UHFFFAOYSA-N
norman_susdat_id: NS00003456
pubchem_cid: 4134035
smiles: CC1CC(C)(C)CC(C1)(c1ccc(O)cc1)c1ccc(O)cc1
inchi:
InChI=1S/C21H26O2/c1-15-12-20(2,3)14-21(13-15,16-4-8-18(22)9-5-16)17-6-10-19(23)11-7-17/h4-11,15,22-23H,12-14H2,1-3H3


name: 1-phenylbiguanide, compound with benzothiazole-2(3H)-thione (1:1)
cas: 1292-17-4
formula: C8H11N5.C7H5NS2
inchikey: HQXQVKSGCXSRGH-UHFFFAOYSA-N
norman_susdat_id: NS00081201
smiles: NC(=N)NC(=N)Nc1ccccc1.S=C2Nc3ccccc3S2
inchi:
InChI=1/C8H11N5.C7H5NS2/c9-7(10)13-8(11)12-6-4-2-1-3-5-6;9-7-8-5-3-1-2-4-6(5)10-7/h1-5H,(H6,9,10,11,12,13);1-4H,(H,8,9)


name: 3-(Perfluoro-1-hexyl)-5-(methyl)pyrazole
cas: 129257-23-4
dtxsid: DTXSID10379870
formula: C10H5F13N2
inchikey: YGVRSXJNRYYOAC-UHFFFAOYSA-N
norman_susdat_id: NS00109151
smiles: CC1=CC(=NN1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C10H5F13N2/c1-3-2-4(25-24-3)5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h2H,1H3,(H,24,25)


name: Loteprednol
cas: 129260-79-3
chemspiderid: 392049
dtxsid: DTXSID10156128
formula: C21H27Cl1O5
inchikey: YPZVAYHNBBHPTO-UHFFFAOYSA-N
norman_susdat_id: NS00040707
pubchem_cid: 9865442
smiles: CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C1CCC2(O)C(=O)OCCl
inchi:
InChI=1S/C21H27ClO5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,18(25)27-11-22)20(15,2)10-16(24)17(14)19/h5,7,9,14-17,24,26H,3-4,6,8,10-11H2,1-2H3


name: Perospirone
cas: 129273-38-7
chebiid: CHEBI:94777
dtxsid: DTXSID2048163
formula: C23H30N4O2S
inchikey: FBVFZWUMDDXLLG-HDICACEKSA-N
norman_susdat_id: NS00071002
pubchem_cid: 115368
smiles: O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
inchi:
InChI=1S/C23H30N4O2S/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21/h3-4,9-10,17-18H,1-2,5-8,11-16H2/t17-,18+


name: JWH-398
cas: 1292765-18-4
chemspiderid: 28647395
dtxsid: DTXSID40156131
formula: C24H22Cl1N1O1
inchikey: IUWBHGFOHXVVKV-UHFFFAOYSA-N
norman_susdat_id: NS00017922
pubchem_cid: 57458928
smiles: CCCCCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=C(C4=CC=CC=C43)Cl
inchi:
InChI=1S/C24H22ClNO/c1-2-3-8-15-26-16-21(19-11-6-7-12-23(19)26)24(27)20-13-14-22(25)18-10-5-4-9-17(18)20/h4-7,9-14,16H,2-3,8,15H2,1H3


name: o-(Chloroacetylcarbamoyl)fumagillol
cas: 129298-91-5
chebiid: CHEBI:90748
chemspiderid: 54787
dtxsid: DTXSID0041141
formula: C19H28Cl1N1O6
inchikey: MSHZHSPISPJWHW-PVDLLORBSA-N
norman_susdat_id: NS00015601
pubchem_cid: 369976
smiles: CC(=CCC1C(O1)(C)C2C(C(CCC23CO3)OC(=O)NC(=O)CCl)OC)C
inchi:
InChI=1S/C19H28ClNO6/c1-11(2)5-6-13-18(3,27-13)16-15(24-4)12(7-8-19(16)10-25-19)26-17(23)21-14(22)9-20/h5,12-13,15-16H,6-10H2,1-4H3,(H,21,22,23)/t12-,13-,15-,16-,18+,19+/m1/s1


name: Fabesetron
cas: 129299-90-7
chebiid: CHEBI:31588
chemspiderid: 157063
formula: C18H19N3O1
inchikey: AEKQMJRJRAHOAP-CYBMUJFWSA-N
norman_susdat_id: NS00015641
pubchem_cid: 208947
smiles: CC1=C2CCC(C(=O)N2C3=CC=CC=C13)CC4=C(NC=N4)C
inchi:
InChI=1S/C18H19N3O/c1-11-14-5-3-4-6-17(14)21-16(11)8-7-13(18(21)22)9-15-12(2)19-10-20-15/h3-6,10,13H,7-9H2,1-2H3,(H,19,20)/t13-/m1/s1


name: Ammonium N,N-bis(perfluorobutanesulfonyl)amide
cas: 129318-48-5
dtxsid: DTXSID80897031
formula: C8H4F18N2O4S2
inchikey: FKHBGGZSNWYVBI-UHFFFAOYSA-O
norman_susdat_id: NS00111857
smiles: [NH4+].FC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1S/C8F18NO4S2.H3N/c9-1(10,5(17,18)19)3(13,14)7(23,24)32(28,29)27-33(30,31)8(25,26)4(15,16)2(11,12)6(20,21)22;/h;1H3/q-1;/p+1


name: C.I. PIGMENT YELLOW 191
cas: 129423-54-7
dtxsid: DTXSID4051293
formula: C17H13CaClN4O7S2
inchikey: IAOFMMGWUKSXJG-RZLHGTIFSA-L
norman_susdat_id: NS00112484
smiles: [Ca++].CC1=NN(C(=O)C1N=NC1=C(C=C(C)C(Cl)=C1)S([O-])(=O)=O)C1=CC=CC(=C1)S([O-])(=O)=O
inchi:
InChI=1/C17H15ClN4O7S2.Ca/c1-9-6-15(31(27,28)29)14(8-13(9)18)19-20-16-10(2)21-22(17(16)23)11-4-3-5-12(7-11)30(24,25)26;/h3-8,16H,1-2H3,(H,24,25,26)(H,27,28,29);/q;+2/p-2/b20-19+;


name: Fulvestrant
cas: 129453-61-8
chebiid: CHEBI:31638
chemspiderid: 94553
dtxsid: DTXSID4022369
formula: C32H47F5O3S1
inchikey: VWUXBMIQPBEWFH-WCCTWKNTSA-N
norman_susdat_id: NS00004276
pubchem_cid: 104741
smiles: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc1cc(O)ccc31
inchi:
InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1


name: Verteporfin
cas: 129497-78-5
chemspiderid: 4515032
dtxsid: DTXSID2045604
formula: C41H44N4O8
inchikey: YTZALCGQUPRCGW-ZSFNYQMMSA-N
norman_susdat_id: NS00004496
pubchem_cid: 5362420
inchi:
InChI=1S/C41H42N4O8/c1-9-23-20(2)29-17-34-27-13-10-26(39(49)52-7)38(40(50)53-8)41(27,5)35(45-34)19-30-22(4)25(12-15-37(48)51-6)33(44-30)18-32-24(11-14-36(46)47)21(3)28(43-32)16-31(23)42-29/h9-10,13,16-19,38,42,44H,1,11-12,14-15H2,2-8H3,(H,46,47)/t38-,41+/m0/s1

smiles:
COC(=O)CCc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(CCC(O)=O)c5C)c(C=C)c4C)C1=CC=C([C@@H](C(=O)OC)[C@@]31C)C(=O)OC


name: 1,3-Bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-1,1,3,3-tetramethyldisiloxane
cas: 129498-18-6
dtxsid: DTXSID50895665
formula: C24H20F34OSi2
inchikey: GVARJIFTROXOCA-UHFFFAOYSA-N
norman_susdat_id: NS00110734
inchi:
InChI=1S/C24H20F34OSi2/c1-60(2,7-5-9(25,26)11(29,30)13(33,34)15(37,38)17(41,42)19(45,46)21(49,50)23(53,54)55)59-61(3,4)8-6-10(27,28)12(31,32)14(35,36)16(39,40)18(43,44)20(47,48)22(51,52)24(56,57)58/h5-8H2,1-4H3

smiles:
C[Si](C)(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)O[Si](C)(C)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


name: Tolfenpyrad
cas: 129558-76-5
chebiid: CHEBI:38628
chemspiderid: 8286062
dtxsid: DTXSID6057952
formula: C21H22Cl1N3O2
inchikey: WPALTCMYPARVNV-UHFFFAOYSA-N
norman_susdat_id: NS00001336
pubchem_cid: 10110536
smiles: CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(C)cc3)cc2)c1Cl
inchi:
InChI=1S/C21H22ClN3O2/c1-4-18-19(22)20(25(3)24-18)21(26)23-13-15-7-11-17(12-8-15)27-16-9-5-14(2)6-10-16/h5-12H,4,13H2,1-3H3,(H,23,26)


name: 4-[(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl)oxy]benzoic acid
cas: 129560-87-8
dtxsid: DTXSID60896042
formula: C15H7F15O3
inchikey: XWVRCUGVIBGBDR-UHFFFAOYSA-N
norman_susdat_id: NS00111089
smiles: OC(=O)c1ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
inchi:
InChI=1S/C15H7F15O3/c16-9(17,5-33-7-3-1-6(2-4-7)8(31)32)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h1-4H,5H2,(H,31,32)


name: 4-[(2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexyl)oxy]phenol
cas: 129560-96-9
dtxsid: DTXSID80895956
formula: C12H7F11O2
inchikey: VQRKSWKQONXOSI-UHFFFAOYSA-N
norman_susdat_id: NS00111772
smiles: Oc1ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
inchi:
InChI=1S/C12H7F11O2/c13-8(14,5-25-7-3-1-6(24)2-4-7)9(15,16)10(17,18)11(19,20)12(21,22)23/h1-4,24H,5H2


name: Nevirapine
cas: 129618-40-2
chebiid: CHEBI:63613
chemspiderid: 4308
dtxsid: DTXSID7031797
formula: C15H14N4O1
inchikey: NQDJXKOVJZTUJA-UHFFFAOYSA-N
norman_susdat_id: NS00004959
pubchem_cid: 4463
smiles: Cc1ccnc2N(C3CC3)c3ncccc3C(=O)Nc12
inchi:
InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)


name: Pyraflufen
cas: 129630-17-7
chebiid: CHEBI:138287
chemspiderid: 10619119
dtxsid: DTXSID1057953
formula: C13H9Cl2F3N2O4
inchikey: YXIIPOGUBVYZIW-UHFFFAOYSA-N
norman_susdat_id: NS00009987
pubchem_cid: 15672202
smiles: Cn1nc(c(Cl)c1OC(F)F)-c1cc(OCC(O)=O)c(Cl)cc1F
inchi:
InChI=1S/C13H9Cl2F3N2O4/c1-20-12(24-13(17)18)10(15)11(19-20)5-2-8(23-4-9(21)22)6(14)3-7(5)16/h2-3,13H,4H2,1H3,(H,21,22)


name: Pyraflufen-ethyl
cas: 129630-19-9
chebiid: CHEBI:81828
chemspiderid: 159109
dtxsid: DTXSID8034871
formula: C15H13Cl2F3N2O4
inchikey: APTZNLHMIGJTEW-UHFFFAOYSA-N
norman_susdat_id: NS00001488
pubchem_cid: 182951
smiles: CCOC(=O)COc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl
inchi:
InChI=1S/C15H13Cl2F3N2O4/c1-3-24-11(23)6-25-10-4-7(9(18)5-8(10)16)13-12(17)14(22(2)21-13)26-15(19)20/h4-5,15H,3,6H2,1-2H3


name: Abafungin
cas: 129639-79-8
chebiid: CHEBI:76005
dtxsid: DTXSID60869776
formula: C21H22N4OS
inchikey: TYBHXIFFPVFXQW-UHFFFAOYSA-N
norman_susdat_id: NS00069620
pubchem_cid: 159326
smiles: Cc1ccc(Oc2ccccc2-c2csc(N=C3NCCCN3)n2)c(C)c1
inchi:
InChI=1S/C21H22N4OS/c1-14-8-9-18(15(2)12-14)26-19-7-4-3-6-16(19)17-13-27-21(24-17)25-20-22-10-5-11-23-20/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H2,22,23,24,25)


name: Bizelesin
cas: 129655-21-6
dtxsid: DTXSID00156213
formula: C43H36Cl2N8O5
inchikey: FONKWHRXTPJODV-DNQXCXABSA-N
norman_susdat_id: NS00073013
pubchem_cid: 60794
inchi:
InChI=1S/C43H36Cl2N8O5/c1-19-15-46-39-33(54)11-31-37(35(19)39)23(13-44)17-52(31)41(56)29-9-21-7-25(3-5-27(21)50-29)48-43(58)49-26-4-6-28-22(8-26)10-30(51-28)42(57)53-18-24(14-45)38-32(53)12-34(55)40-36(38)20(2)16-47-40/h3-12,15-16,23-24,46-47,50-51,54-55H,13-14,17-18H2,1-2H3,(H2,48,49,58)/t23-,24-/m1/s1

smiles:
Cc1c[nH]c2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(NC(=O)Nc3ccc4[nH]c(C(=O)N5C[C@@H](CCl)c6c5cc(O)c5[nH]cc(C)c65)cc4c3)ccc2[nH]1


name: Milrestat
cas: 129688-50-2
dtxsid: DTXSID50869780
formula: C19H11BrF2N2O4
inchikey: BMHZAHGTGIZZCT-LJQANCHMSA-N
norman_susdat_id: NS00068340
pubchem_cid: 447950
smiles: O=C1C[C@@]2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccc(F)cc12
inchi:
InChI=1S/C19H11BrF2N2O4/c20-10-2-1-9(14(22)5-10)8-24-16(26)12-4-3-11(21)6-13(12)19(18(24)28)7-15(25)23-17(19)27/h1-6H,7-8H2,(H,23,25,27)/t19-/m1/s1


name: Dofequidar
cas: 129716-58-1
dtxsid: DTXSID10869781
formula: C30H31N3O3
inchikey: KLWUUPVJTLHYIM-VWLOTQADSA-N
norman_susdat_id: NS00071777
smiles: O=C(C(c1ccccc1)c1ccccc1)N1CCN(C[C@H](O)COc2cccc3ncccc23)CC1
inchi:
InChI=1S/C30H31N3O3/c34-25(22-36-28-15-7-14-27-26(28)13-8-16-31-27)21-32-17-19-33(20-18-32)30(35)29(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-16,25,29,34H,17-22H2/t25-/m0/s1


name: Aripiprazole
cas: 129722-12-9
chebiid: CHEBI:31236
chemspiderid: 54790
dtxsid: DTXSID3046083
formula: C23H27Cl2N3O2
inchikey: CEUORZQYGODEFX-UHFFFAOYSA-N
norman_susdat_id: NS00001912
pubchem_cid: 60795
smiles: Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl
inchi:
InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)


name: Dehydroaripiprazole
cas: 129722-25-4
chemspiderid: 8290042
dtxsid: DTXSID70156225
formula: C23H25Cl2N3O2
inchikey: CDONPRYEWWPREK-UHFFFAOYSA-N
norman_susdat_id: NS00015676
pubchem_cid: 10114519
smiles: C1CN(CCN1CCCCOC2=CC3=C(C=C2)C=CC(=O)N3)C4=C(C(=CC=C4)Cl)Cl
inchi:
InChI=1S/C23H25Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-9,16H,1-2,10-15H2,(H,26,29)


cas: 129738-42-7
chemspiderid: 13990457
dtxsid: DTXSID50595835
formula: C23H34
inchikey: OXPUOKDPOMJNKA-UHFFFAOYSA-N
norman_susdat_id: NS00020738
pubchem_cid: 18724321
smiles: CC1=CC=C(C=C1)C1CCC(CC1)C1CCC(CCC=C)CC1
name:
1~4~-(But-3-en-1-yl)-3~4~-methyl-1~1~,1~2~,1~3~,1~4~,1~5~,1~6~,2~1~,2~2~,2~3~,2~4~,2~5~,2~6~-dodecahydro-1~1~,2~1~:2~4~,3~1~-terphenyl

inchi:
InChI=1S/C23H34/c1-3-4-5-19-8-12-21(13-9-19)23-16-14-22(15-17-23)20-10-6-18(2)7-11-20/h3,6-7,10-11,19,21-23H,1,4-5,8-9,12-17H2,2H3/t19-,21-,22-,23-


name: 2-chloro-4-(1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazol-5-yl)benzonitrile
cas: 1297537-35-9
chemspiderid: NA
formula: C15H14Cl1N3O1
inchikey: NLPVLRRBVJWADT-UHFFFAOYSA-N
norman_susdat_id: NS00003798
pubchem_cid: 70656253
smiles: Clc1cc(ccc1C#N)-c1ccnn1C1CCCCO1
inchi:
InChI=1S/C15H14ClN3O/c16-13-9-11(4-5-12(13)10-17)14-6-7-18-19(14)15-3-1-2-8-20-15/h4-7,9,15H,1-3,8H2


cas: 129757-67-1
dtxsid: DTXSID00892189
norman_susdat_id: NS00074333
name:
A mixture of: bis(2,2,6,6-tetramethyl-1-octyloxypiperidin-4-yl)-1,10-decanedioate; 1,8-bis[(2,2,6,6-tetramethyl-4-((2,2,6,6-tetramethyl-1-octyloxypiperidin-4-yl)-decan-1,10-dioyl)piperidin-1-yl)oxy]octane


cas: 129783-45-5
dtxsid: DTXSID00882823
norman_susdat_id: NS00108908
name:
2-Propenoic acid, 2-methyl-, C10-16-alkyl esters, polymers with 2-hydroxyethyl methacrylate, Me methacrylate and .gamma.-.omega.-perfluoro-C8-14-alkyl acrylate


name: 7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluorotetradecan-1-ol
cas: 129794-54-3
chemspiderid: 2056624
dtxsid: DTXSID30379973
formula: C14H13F17O1
inchikey: LNZANUNVXAAVRW-UHFFFAOYSA-N
norman_susdat_id: NS00018751
pubchem_cid: 2776305
smiles: OCCCCCCC(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/C14H13F17O/c15-7(16,5-3-1-2-4-6-32)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h32H,1-6H2


name: Eptotermin alfa
cas: 129805-33-0
norman_susdat_id: NS00078799
smiles:
CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]4CCCN4C(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](C)NC(=O)[C@@H]6CSSC[C@H](NC(=O)CNC(=O)[C@@H]7CSSC[C@H](NC(=O)[C@H](Cc8ccc(O)cc8)NC(=O)[C@H](Cc9ccc(O)cc9)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc%10ccc(O)cc%10)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]%11CCCN%11C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc%12c[nH]c%13ccccc%12%13)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](Cc%14c[nH]c%15ccccc%14%15)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc%16ccccc%16)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc%17ccc(O)cc%17)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc%18cnc[nH]%18)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H]%19CCCN%19C(=O)[C@H](CCCCN)NC(=O)[C@@H]%20CCCN%20C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]%21CCCN%21C(=O)[C@H](CC(=O)N)NC(=O)[C@@H](NC(=O)[C@H](Cc%22ccccc%22)NC(=O)[C@H](Cc%23cnc[nH]%23)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](NC1=O)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N%24CCC[C@H]%24C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc%25ccc(O)cc%25)C(=O)N[C@@H](Cc%26ccccc%26)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc%27ccc(O)cc%27)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N7)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]%28CCCN%28C(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)CO)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N6)C(=O)N[C@@H](Cc%29cnc[nH]%29)C(=O)O)[C@@H](C)O


name: 4-bromo-1-chloro-2-[(4-Ã©thoxyphenyl)(phenylmethoxy)-methyl]-benzene
cas: 1298086-15-3
chemspiderid: 38003614
formula: C22H20Br1Cl1O2
inchikey: BCXSFFOHQBIFOM-UHFFFAOYSA-N
norman_susdat_id: NS00008317
pubchem_cid: 67153917
smiles: CCOc1ccc(cc1)C(OCc1ccccc1)c1cc(Br)ccc1Cl
inchi:
InChI=1S/C22H20BrClO2/c1-2-25-19-11-8-17(9-12-19)22(20-14-18(23)10-13-21(20)24)26-15-16-6-4-3-5-7-16/h3-14,22H,2,15H2,1H3


name: L-Arabinitol, 2,4-diamino-1,2,4,5-tetradeoxy-1,5-diphenyl-
cas: 129822-17-9
dtxsid: DTXSID10156244
formula: C17H22N2O
inchikey: GZBLEJZADHZBBZ-HOTGVXAUSA-N
norman_susdat_id: NS00072626
pubchem_cid: 452307
smiles: N[C@@H](Cc1ccccc1)C(O)[C@@H](N)Cc1ccccc1
inchi:
InChI=1S/C17H22N2O/c18-15(11-13-7-3-1-4-8-13)17(20)16(19)12-14-9-5-2-6-10-14/h1-10,15-17,20H,11-12,18-19H2/t15-,16-/m0/s1


name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodohexadecane
cas: 129838-38-6
dtxsid: DTXSID50895347
formula: C16H12F21I
inchikey: BMCDKBGGDPWONB-UHFFFAOYSA-N
norman_susdat_id: NS00110702
smiles: CCCCC(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
inchi:
InChI=1/C16H12F21I/c1-2-3-4-6(38)5-7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)16(35,36)37/h6H,2-5H2,1H3


name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodoheptadecane
cas: 129838-39-7
dtxsid: DTXSID10895348
formula: C17H14F21I
inchikey: ARVPOVRKBXQPNT-UHFFFAOYSA-N
norman_susdat_id: NS00109331
smiles: CCCCCC(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
inchi:
InChI=1/C17H14F21I/c1-2-3-4-5-7(39)6-8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)15(32,33)16(34,35)17(36,37)38/h7H,2-6H2,1H3


name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodooctadecane
cas: 129838-40-0
dtxsid: DTXSID00895392
formula: C18H16F21I
inchikey: NVHAUPRAVYZZAV-UHFFFAOYSA-N
norman_susdat_id: NS00108968
smiles: CCCCCCC(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
inchi:
InChI=1/C18H16F21I/c1-2-3-4-5-6-8(40)7-9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)17(35,36)18(37,38)39/h8H,2-7H2,1H3


name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodononadecane
cas: 129838-41-1
dtxsid: DTXSID70895405
formula: C19H18F21I
inchikey: QDCHVWHUMIKQMU-UHFFFAOYSA-N
norman_susdat_id: NS00111401
smiles: CCCCCCCC(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
inchi:
InChI=1/C19H18F21I/c1-2-3-4-5-6-7-9(41)8-10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)16(32,33)17(34,35)18(36,37)19(38,39)40/h9H,2-8H2,1H3


name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodohenicosane
cas: 129838-42-2
dtxsid: DTXSID50895423
formula: C21H22F21I
inchikey: CFMMYQUNYUCBII-UHFFFAOYSA-N
norman_susdat_id: NS00110709
smiles: CCCCCCCCCC(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
inchi:
InChI=1/C21H22F21I/c1-2-3-4-5-6-7-8-9-11(43)10-12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)18(34,35)19(36,37)20(38,39)21(40,41)42/h11H,2-10H2,1H3


name: 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iododocosane
cas: 129838-43-3
dtxsid: DTXSID10895424
formula: C22H24F21I
inchikey: FJKLXOLDHXTHSH-UHFFFAOYSA-N
norman_susdat_id: NS00109338
smiles: CCCCCCCCCCC(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
inchi:
InChI=1/C22H24F21I/c1-2-3-4-5-6-7-8-9-10-12(44)11-13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)19(35,36)20(37,38)21(39,40)22(41,42)43/h12H,2-11H2,1H3


name: Hydroxybenzoylecgonine
cas: 129944-99-6
chemspiderid: 111632
formula: C16H19N1O5
inchikey: XCJJCRPRQYXLRE-AHLTXXRQSA-N
norman_susdat_id: NS00014966
pubchem_cid: NA
smiles: Oc1cccc(c1)C(=O)O[C@H]1C[C@@H]2CC[C@H]([C@H]1C(=O)O)N2C
inchi:
InChI=1S/C16H19NO5/c1-17-10-5-6-12(17)14(15(19)20)13(8-10)22-16(21)9-3-2-4-11(18)7-9/h2-4,7,10,12-14,18H,5-6,8H2,1H3,(H,19,20)/t10-,12+,13-,14+/m0/s1


name: Senecionine
cas: 130-01-8
chebiid: CHEBI:9107
chemspiderid: 10254883
dtxsid: DTXSID40871615
formula: C18H25N1O5
inchikey: HKODIGSRFALUTA-JTLQZVBZSA-N
norman_susdat_id: NS00015442
pubchem_cid: 5280906
smiles: CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)C
inchi:
InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1


name: 2-(4-Aminophenyl)-6-methylbenzothiazole sulfonic acid
cas: 130-17-6
chemspiderid: 151997
dtxsid: DTXSID0024501
formula: C14H12N2O3S2
inchikey: KGZUHYIHYBDNLC-UHFFFAOYSA-N
norman_susdat_id: NS00009901
pubchem_cid: 174223
smiles: Cc1ccc2nc(sc2c1S(O)(=O)=O)-c1ccc(N)cc1
inchi:
InChI=1S/C14H12N2O3S2/c1-8-2-7-11-12(13(8)21(17,18)19)20-14(16-11)9-3-5-10(15)6-4-9/h2-7H,15H2,1H3,(H,17,18,19)


name: D&C Blue No. 9
cas: 130-20-1
chemspiderid: 8216
dtxsid: DTXSID9044532
formula: C28H12Cl2N2O4
inchikey: UGCDBQWJXSAYIL-UHFFFAOYSA-N
norman_susdat_id: NS00013526
pubchem_cid: 8532
smiles: Clc1cc2C(=O)c3ccccc3C(=O)c2c4Nc5c(Cl)cc6C(=O)c7ccccc7C(=O)c6c5Nc14
inchi:
InChI=1S/C28H12Cl2N2O4/c29-17-9-15-19(27(35)13-7-3-1-5-11(13)25(15)33)23-21(17)32-24-20-16(10-18(30)22(24)31-23)26(34)12-6-2-4-8-14(12)28(20)36/h1-10,31-32H


name: Sodium 9,10-dihydro-3,4-dihydroxy-9,10-dioxoanthracene-2-sulphonate monohydrate
cas: 130-22-3
dtxsid: DTXSID6052744
formula: C14H8O7S
inchikey: RXCPGWSCILFWCH-UHFFFAOYSA-M
norman_susdat_id: NS00041578
pubchem_cid: 8534
smiles: [Na+].O=C1C=2C=CC=CC2C(=O)C=3C(O)=C(O)C(=CC13)S(=O)(=O)[O-].O
inchi:
InChI=1/C14H8O7S.Na.H2O/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18;;/h1-5,17-18H,(H,19,20,21);;1H2/q;+1;/p-1


name: 4-Amino-5-hydroxynaphthalene-1,7-disulphonic acid
cas: 130-23-4
chemspiderid: 60560
dtxsid: DTXSID60156279
formula: C10H9N1O7S2
inchikey: ZUQOBHTUMCEQBG-UHFFFAOYSA-N
norman_susdat_id: NS00021590
pubchem_cid: 67224
smiles: Nc1ccc(c2cc(cc(O)c12)S(=O)(=O)O)S(=O)(=O)O
inchi:
InChI=1S/C10H9NO7S2/c11-7-1-2-9(20(16,17)18)6-3-5(19(13,14)15)4-8(12)10(6)7/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)


name: 2H-Naphtho[1,2-d]triazole-6,8-disulfonic acid, 2-(4-nitrophenyl)-
cas: 130-34-7
chemspiderid: 60562
dtxsid: DTXSID5059612
formula: C16H10N4O8S2
inchikey: YHIPGHKFOXNVKS-UHFFFAOYSA-N
norman_susdat_id: NS00024098
pubchem_cid: 67226
smiles: OS(=O)(=O)c1cc2c(ccc3nn(nc23)c2ccc(cc2)[N+](=O)[O-])c(c1)S(=O)(=O)O
inchi:
InChI=1S/C16H10N4O8S2/c21-20(22)10-3-1-9(2-4-10)19-17-14-6-5-12-13(16(14)18-19)7-11(29(23,24)25)8-15(12)30(26,27)28/h1-8H,(H,23,24,25)(H,26,27,28)


name: Menadione sodium bisulfite
cas: 130-37-0
chemspiderid: 8219
dtxsid: DTXSID0040547
formula: C11H10O5S1
inchikey: XDPFHGWVCTXHDX-UHFFFAOYNA-M
norman_susdat_id: NS00020982
pubchem_cid: NA
smiles: [Na+].CC1(CC(=O)c2c(cccc2)C1=O)S(=O)(=O)[O-]
inchi:
InChI=1S/C11H10O5S/c1-11(17(14,15)16)6-9(12)7-4-2-3-5-8(7)10(11)13/h2-5H,6H2,1H3,(H,14,15,16)/t11-/m0/s1


name: N4-(6-chloro-2-methoxyacridin-9-yl)-N1,N1-diethylpentane-1,4-diamine hydrochloride
cas: 130-42-7
formula: C23H30ClN3O.ClH
inchikey: UKZANTJXIMWQCH-UHFFFAOYSA-N
norman_susdat_id: NS00079147
smiles: Cl.CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc3ccc(OC)cc13
inchi:
InChI=1/C23H30ClN3O.ClH/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23;/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26);1H


name: Adenosine 2'-phosphate hemihydrate
cas: 130-49-4
dtxsid: DTXSID00926554
formula: C10H14N5O7P
inchikey: QDFHPFSBQFLLSW-UHFFFAOYSA-N
norman_susdat_id: NS00041379
pubchem_cid: 256106
smiles: O=P(O)(O)OC1C(O)C(OC1N2C=NC=3C(=NC=NC32)N)CO
inchi:
InChI=1/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(22-23(18,19)20)6(17)4(1-16)21-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)


name: Thioridazine hydrochloride
cas: 130-61-0
chebiid: CHEBI:48566
formula: C21H26N2S2.ClH
inchikey: NZFNXWQNBYZDAQ-UHFFFAOYSA-N
norman_susdat_id: NS00079148
smiles: Cl.CSc1ccc2Sc3ccccc3N(CCC4CCCCN4C)c2c1
inchi:
InChI=1/C21H26N2S2.ClH/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23;/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3;1H


name: 4,4'-(1,2-diethylethylene)bis(anisole)
cas: 130-78-9
dtxsid: DTXSID20926556
formula: C20H26O2
inchikey: VKVVHAKNGMXJDU-UHFFFAOYSA-N
norman_susdat_id: NS00041575
pubchem_cid: 8541
smiles: O(C1=CC=C(C=C1)C(CC)C(C2=CC=C(OC)C=C2)CC)C
inchi:
InChI=1/C20H26O2/c1-5-19(15-7-11-17(21-3)12-8-15)20(6-2)16-9-13-18(22-4)14-10-16/h7-14,19-20H,5-6H2,1-4H3


name: Diethylstilbestrol dipropionate
cas: 130-80-3
chemspiderid: 571380
dtxsid: DTXSID7047146
formula: C24H28O4
inchikey: VZMLEMYJUIIHNF-QURGRASLSA-N
norman_susdat_id: NS00020983
pubchem_cid: 657220
smiles: CCC(=O)Oc1ccc(cc1)/C(=C(CC)/c1ccc(OC(=O)CC)cc1)/CC
inchi:
InChI=1S/C24H28O4/c1-5-21(17-9-13-19(14-10-17)27-23(25)7-3)22(6-2)18-11-15-20(16-12-18)28-24(26)8-4/h9-16H,5-8H2,1-4H3/b22-21+


name: 6-allyl-6,7-dihydro-5H-dibenz[c,e]azepinium dihydrogen phosphate
cas: 130-83-6
formula: C17H17N.H3O4P
inchikey: SRNXLNNBIYZIHB-UHFFFAOYSA-L
norman_susdat_id: NS00079149
smiles: [O-]P(=O)([O-])[O-].C=CC[NH+]1Cc2ccccc2c3ccccc3C1
inchi:
InChI=1/C17H17N.H3O4P/c1-2-11-18-12-14-7-3-5-9-16(14)17-10-6-4-8-15(17)13-18;1-5(2,3)4/h2-10H,1,11-13H2;(H3,1,2,3,4)/p-2


name: pamoate(2-)
cas: 130-85-8
chebiid: CHEBI:50187
chemspiderid: 4400623
formula: C23H16O6
inchikey: WLJNZVDCPSBLRP-UHFFFAOYSA-L
norman_susdat_id: NS00005701
pubchem_cid: 54686261
smiles: Oc1c(cc2ccccc2c1Cc1c(O)c(cc2ccccc12)C([O-])=O)C([O-])=O
inchi:
InChI=1S/C23H16O6/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h1-10,24-25H,11H2,(H,26,27)(H,28,29)/p-2


name: Protopine
cas: 130-86-9
chebiid: CHEBI:16415
chemspiderid: 4799
dtxsid: DTXSID90156282
formula: C20H19N1O5
inchikey: GPTFURBXHJWNHR-UHFFFAOYSA-N
norman_susdat_id: NS00014909
pubchem_cid: 4970
smiles: CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3
inchi:
InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3


name: (8a,9R)-10,11-dihydro-6'-[(6-methylheptyl)oxy]cinchonan-9-ol
cas: 130-87-0
dtxsid: DTXSID80926557
formula: C27H40N2O2
inchikey: DIOGDSVVUWNLHM-LKSLQULUSA-N
norman_susdat_id: NS00041380
pubchem_cid: 120752
smiles: OC(C=1C=CN=C2C=CC(OCCCCCC(C)C)=CC21)C3N4CCC(C3)C(C4)CC
inchi:
InChI=1/C27H40N2O2/c1-4-20-18-29-14-12-21(20)16-26(29)27(30)23-11-13-28-25-10-9-22(17-24(23)25)31-15-7-5-6-8-19(2)3/h9-11,13,17,19-21,26-27,30H,4-8,12,14-16,18H2,1-3H3


name: Quinine hydrochloride
cas: 130-89-2
chemspiderid: 8229
dtxsid: DTXSID7044213
formula: C20H24N2O2
inchikey: LBSFSRMTJJPTCW-DSXUQNDKSA-N
norman_susdat_id: NS00019774
pubchem_cid: 91558
smiles: [Cl-].COc1cc2c(ccnc2cc1)C(O)C1CC2(CCN1CC2)C=C.[H+]
inchi:
InChI=1S/C20H24N2O2/c1-3-20-7-10-22(11-8-20)18(13-20)19(23)15-6-9-21-17-5-4-14(24-2)12-16(15)17/h3-6,9,12,18-19,23H,1,7-8,10-11,13H2,2H3/t18-,19+/m0/s1


name: Quinine formate
cas: 130-90-5
formula: C20H24N2O2.CH2O2
inchikey: LKUVXQMSYPYURB-DSXUQNDKSA-N
norman_susdat_id: NS00079557
smiles: COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1.OC=O
inchi:
InChI=1/C20H24N2O2.CH2O2/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;2-1-3/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;1H,(H,2,3)


name: Quinine
cas: 130-95-0
chemspiderid: 389879
dtxsid: DTXSID0044280
formula: C20H24N2O2
inchikey: LOUPRKONTZGTKE-FOEVPDMQSA-N
norman_susdat_id: NS00002397
pubchem_cid: 441073
smiles: COc1ccc2nccc([C@@H](O)[C@@H]3C[C@H]4CCN3C[C@@H]4C=C)c2c1
inchi:
InChI=1S/C20H24N2O2/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/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14+,19-,20+/m0/s1


name: Barium anilinobenzenesulphonate
cas: 1300-92-1
dtxsid: DTXSID50890539
formula: C12H11NO3S
inchikey: JWTHKGUPPCYKNI-UHFFFAOYSA-L
norman_susdat_id: NS00044277
pubchem_cid: 164802
smiles: [Ba+2].O=S(=O)([O-])C=1C=CC=CC1NC=2C=CC=CC2.O=S(=O)([O-])C=1C=CC=CC1NC=2C=CC=CC2
inchi:
InChI=1/2C12H11NO3S.Ba/c2*14-17(15,16)12-9-5-4-8-11(12)13-10-6-2-1-3-7-10;/h2*1-9,13H,(H,14,15,16);/q;;+2/p-2


cas: 13000-39-0
formula: C30H20N4O16S5
inchikey: GIIFZDMQWSRMKA-UHFFFAOYSA-I
norman_susdat_id: NS00052550
pubchem_cid: NA
name:
Pentasodium 4-[[4-[(3,6-disulphonato-1-naphthyl)azo]-7-sulphonato-1-naphthyl]azo]-3-hydroxynaphthalene-2,7-disulphonate

inchi:
InChI=1/C30H20N4O16S5.5Na/c35-30-28(55(48,49)50)12-16-10-18(52(39,40)41)2-5-22(16)29(30)34-32-26-8-7-25(23-6-3-19(13-24(23)26)53(42,43)44)31-33-27-14-20(54(45,46)47)11-15-9-17(51(36,37)38)1-4-21(15)27;;;;;/h1-14,35H,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50);;;;;/q;5*+1/p-5

smiles:
[Na+].[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC2=C(N=NC3=CC=C(N=NC=4C(O)=C(C=C5C=C(C=CC54)S(=O)(=O)[O-])S(=O)(=O)[O-])C=6C=C(C=CC36)S(=O)(=O)[O-])C=C(C=C2C1)S(=O)(=O)[O-]


name: Thifluzamide
cas: 130000-40-7
chebiid: CHEBI:81794
chemspiderid: 77907
dtxsid: DTXSID6057954
formula: C13H6Br2F6N2O2S1
inchikey: WOSNCVAPUOFXEH-UHFFFAOYSA-N
norman_susdat_id: NS00015419
pubchem_cid: 86389
smiles: CC1=NC(=C(S1)C(=O)NC2=C(C=C(C=C2Br)OC(F)(F)F)Br)C(F)(F)F
inchi:
InChI=1S/C13H6Br2F6N2O2S/c1-4-22-10(12(16,17)18)9(26-4)11(24)23-8-6(14)2-5(3-7(8)15)25-13(19,20)21/h2-3H,1H3,(H,23,24)


name: Nickel(2+) oleate
cas: 13001-15-5
formula: C18H34O2.1/2Ni
inchikey: LVBIMKHYBUACBU-CVBJKYQLSA-L
norman_susdat_id: NS00085873
smiles: [Ni+2].CCCCCCCC\C=C/CCCCCCCC(=O)[O-].CCCCCCCC\C=C/CCCCCCCC(=O)[O-]
inchi:
InChI=1/2C18H34O2.Ni/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);/q;;+2/p-2


name: 2-[2-[4-[2-(4-cyanophenyl)vinyl]phenyl]vinyl]benzonitrile
cas: 13001-38-2
dtxsid: DTXSID20884561
formula: C24H16N2
inchikey: OQVQNTRMZCGXIB-ICYHVJMASA-N
norman_susdat_id: NS00051335
pubchem_cid: 19982710
smiles: N#CC1=CC=C(C=C1)C=CC2=CC=C(C=C2)C=CC=3C=CC=CC3C#N
inchi:
InChI=1/C24H16N2/c25-17-22-13-11-20(12-14-22)6-5-19-7-9-21(10-8-19)15-16-23-3-1-2-4-24(23)18-26/h1-16H


name: Benzonitrile, 2,2'-(1,4-phenylenedi-2,1-ethenediyl)bis-
cas: 13001-39-3
chemspiderid: 4942329
dtxsid: DTXSID4065317
formula: C24H16N2
inchikey: RBABXJPJIHMBBP-UHFFFAOYSA-N
norman_susdat_id: NS00020569
pubchem_cid: 114605
smiles: N#Cc1c(/C=C/c2ccc(/C=C/c3c(cccc3)C#N)cc2)cccc1
inchi:
InChI=1S/C24H16N2/c25-17-23-7-3-1-5-21(23)15-13-19-9-11-20(12-10-19)14-16-22-6-2-4-8-24(22)18-26/h1-16H/b15-13+,16-14+


name: 4,4'-(p-phenylenediethene-2,1-diyl)bisbenzonitrile
cas: 13001-40-6
formula: C24H16N2
inchikey: KIAAMJMIIHTGBH-UHFFFAOYSA-N
norman_susdat_id: NS00051731
pubchem_cid: 114606
smiles: N#CC1=CC=C(C=C1)C=CC2=CC=C(C=CC3=CC=C(C#N)C=C3)C=C2
inchi:
InChI=1/C24H16N2/c25-17-23-13-9-21(10-14-23)7-5-19-1-2-20(4-3-19)6-8-22-11-15-24(18-26)16-12-22/h1-16H


name: N-(4-{4-Cyano-2-[(furan-2-yl)methylidene]-5-oxo-2,5-dihydrofuran-3-yl}phenyl)butane-1-sulfonamide
cas: 130016-98-7
chemspiderid: 26531976
dtxsid: DTXSID80700470
formula: C20H18N2O5S1
inchikey: DESLCFKWTJEBGT-UHFFFAOYSA-N
norman_susdat_id: NS00009365
pubchem_cid: 53432102
smiles: CCCCS(=O)(=O)Nc1ccc(cc1)C1=C(C#N)C(=O)OC1=Cc1ccco1
inchi:
InChI=1S/C20H18N2O5S/c1-2-3-11-28(24,25)22-15-8-6-14(7-9-15)19-17(13-21)20(23)27-18(19)12-16-5-4-10-26-16/h4-10,12,22H,2-3,11H2,1H3


name: Cetirizin | Cetirizine
cas: 130018-77-8
chebiid: CHEBI:94559
dtxsid: DTXSID60156294
formula: C21H25ClN2O3
inchikey: ZKLPARSLTMPFCP-OAQYLSRUSA-N
norman_susdat_id: NS00071601
pubchem_cid: 1549000
smiles: O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1
inchi:
InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m1/s1


name: Butylidenebis[2-tert-butyl-5-methyl-p-phenylene]-P,P,P',P'-tetratridecylbis(phosphine)
cas: 13003-12-8
dtxsid: DTXSID60893197
formula: C78H144O6P2
inchikey: XVIOUABUVFGWBZ-UHFFFAOYSA-N
norman_susdat_id: NS00051336
pubchem_cid: NA
inchi:
InChI=1/C78H144O6P2/c1-13-18-22-26-30-34-38-42-46-50-54-59-79-85(80-60-55-51-47-43-39-35-31-27-23-19-14-2)83-76-63-69(8)72(66-73(76)68(6)7)65-71(58-17-5)74-67-75(78(10,11)12)77(64-70(74)9)84-86(81-61-56-52-48-44-40-36-32-28-24-20-15-3)82-62-57-53-49-45-41-37-33-29-25-21-16-4/h63-64,66-68,71H,13-62,65H2,1-12H3

smiles:
O(C=1C=C(C(=CC1C(C)C)CC(C2=CC(=C(OP(OCCCCCCCCCCCCC)OCCCCCCCCCCCCC)C=C2C)C(C)(C)C)CCC)C)P(OCCCCCCCCCCCCC)OCCCCCCCCCCCCC


cas: 130030-19-2
dtxsid: DTXSID60897675
norman_susdat_id: NS00111192
name:
Poly[oxy(1,1,2,2-tetrafluoro-1,2-ethanediyl)], α-(1,1-difluoro-2-methoxy-2-oxoethyl)-ω-(1,1-difluoro-2-methoxy-2-oxoethoxy)-


cas: 130032-94-9
formula: C24H19N5O7S
inchikey: ABOHIUCAPFUDPP-UHFFFAOYSA-L
norman_susdat_id: NS00066015
pubchem_cid: 57347799
name:
Disodium 5-[[(2-carboxyphenyl)amino]sulfonyl]-2-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoate

inchi:
InChI=1/2C24H19N5O7S.2Na/c2*1-14-21(22(30)29(27-14)15-7-3-2-4-8-15)26-25-19-12-11-16(13-18(19)24(33)34)37(35,36)28-20-10-6-5-9-17(20)23(31)32;;/h2*2-13,21,28H,1H3,(H,31,32)(H,33,34);;/q;;2*+1/p-2

smiles:
[Na+].[Na+].O=C([O-])C1=CC(=CC=C1N=NC2C(=O)N(N=C2C)C=3C=CC=CC3)S(=O)(=O)NC=4C=CC=CC4C(=O)O.O=C([O-])C1=CC(=CC=C1N=NC2C(=O)N(N=C2C)C=3C=CC=CC3)S(=O)(=O)NC=4C=CC=CC4C(=O)O


name: Octadecyl hydrogen sulphate, magnesium salt
cas: 13006-05-8
formula: C18H38O4S.1/2Mg
inchikey: MEAPBDMAMNGERY-UHFFFAOYSA-N
norman_susdat_id: NS00084737
smiles: [Mg+2].CCCCCCCCCCCCCCCCCCOS(=O)(=O)O
inchi:
InChI=1/C18H38O4S.Mg/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;+2


name: 1,3-Benzenedicarboxylic acid, bis[4-(ethenyloxy)butyl] ester
cas: 130066-57-8
chemspiderid: 77908
dtxsid: DTXSID1073103
formula: C20H26O6
inchikey: KZYBDOUJLUPBEH-UHFFFAOYSA-N
norman_susdat_id: NS00005948
pubchem_cid: 86390
smiles: C=COCCCCOC(=O)c1cccc(c1)C(=O)OCCCCOC=C
inchi:
InChI=1S/C20H26O6/c1-3-23-12-5-7-14-25-19(21)17-10-9-11-18(16-17)20(22)26-15-8-6-13-24-4-2/h3-4,9-11,16H,1-2,5-8,12-15H2


name: a-aminotoluene-4-sulphonamide monoacetate
cas: 13009-99-9
chebiid: CHEBI:31792
formula: C7H10N2O2S.C2H4O2
inchikey: UILOTUUZKGTYFQ-UHFFFAOYSA-N
norman_susdat_id: NS00085140
smiles: CC(=O)O.NCc1ccc(cc1)S(=O)(=O)N
inchi:
InChI=1/C7H10N2O2S.C2H4O2/c8-5-6-1-3-7(4-2-6)12(9,10)11;1-2(3)4/h1-4H,5,8H2,(H2,9,10,11);1H3,(H,3,4)


name: 3,3-Bis(p-hydroxyphenyl)isobenzofuran-1(3H)-one, tetrabromo derivative, disodium salt
cas: 1301-21-9
dtxsid: DTXSID50897386
formula: C20H8Br4Na2O4
inchikey: PXXMXZXLVKTPPA-UHFFFAOYSA-L
norman_susdat_id: NS00093654
smiles: [Na+].[Na+].[O-]C1=CC=C(C=C1)C1(OC(=O)C2=C1C(Br)=C(Br)C(Br)=C2Br)C1=CC=C([O-])C=C1
inchi:
InChI=1S/C20H10Br4O4.2Na/c21-15-13-14(16(22)18(24)17(15)23)20(28-19(13)27,9-1-5-11(25)6-2-9)10-3-7-12(26)8-4-10;;/h1-8,25-26H;;/q;2*+1/p-2


name: Calcium bis(dibromodocosanoate)
cas: 1301-35-5
formula: C22H42Br2O2
inchikey: OHOHMMWDYIDPKB-UHFFFAOYSA-L
norman_susdat_id: NS00044278
pubchem_cid: 21155846
smiles: [Ca+2].O=C([O-])C(Br)(Br)CCCCCCCCCCCCCCCCCCCC.O=C([O-])C(Br)(Br)CCCCCCCCCCCCCCCCCCCC
inchi:
InChI=1/2C22H42Br2O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23,24)21(25)26;/h2*2-20H2,1H3,(H,25,26);/q;;+2/p-2


name: Thymidine
cas: 13010-45-2
chebiid: CHEBI:17748
dtxsid: DTXSID5023661
formula: C10H14N2O5
inchikey: IQFYYKKMVGJFEH-XLPZGREQSA-N
norman_susdat_id: NS00068173
pubchem_cid: 5789
smiles: Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
inchi:
InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1


name: Perfluoroheptane amide betaine
cas: 130114-31-7
dtxsid: DTXSID60892948
formula: C14H15F13N2O3
inchikey: ZLXHLIZSFKQSIT-UHFFFAOYSA-N
norman_susdat_id: NS00111007
smiles: C[N+](C)(CCCNC(=O)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/C14H15F13N2O3/c1-29(2,6-7(30)31)5-3-4-28-8(32)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h3-6H2,1-2H3,(H-,28,30,31,32)


cas: 1301214-47-0
formula: C23H27N5O2
inchikey: BDXXSFOJPYSYOC-UHFFFAOYSA-N
norman_susdat_id: NS00073388
pubchem_cid: 52934180
smiles: Cc1nc2ccc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2[nH]1
name:
1'-(2-methyl-1h-1,3-benzodiazole-6-carbonyl)-1-(propan-2-yl)-1,4,6,7-tetrahydrospiro[indazole-5,4'-piperidine]-7-one

inchi:
InChI=1S/C23H27N5O2/c1-14(2)28-21-17(13-24-28)11-23(12-20(21)29)6-8-27(9-7-23)22(30)16-4-5-18-19(10-16)26-15(3)25-18/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,25,26)


name: Zinc dilinoleate
cas: 13014-44-3
formula: C18H32O2.1/2Zn
inchikey: ODNJVAVDJKOYFK-GRVYQHKQSA-L
norman_susdat_id: NS00084738
smiles: [Zn+2].CCCCC\C=C/C\C=C/CCCCCCCC(=O)[O-].CCCCC\C=C/C\C=C/CCCCCCCC(=O)[O-]
inchi:
InChI=1/2C18H32O2.Zn/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: 7-Ethyl-10-hydroxycamptothecin
cas: 130144-34-2
chebiid: CHEBI:8988
dtxsid: DTXSID4040399
formula: C22H20N2O5
inchikey: FJHBVJOVLFPMQE-QFIPXVFZSA-N
norman_susdat_id: NS00069821
pubchem_cid: 104842
smiles: CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
inchi:
InChI=1S/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3/t22-/m0/s1


name: tert-Butyl (4,4,5,5,6,6,7,7,7-nonafluoro-2-iodoheptyl)carbamate
cas: 1301739-79-6
dtxsid: DTXSID20896088
formula: C12H15F9INO2
inchikey: FAXXTHFQCHDQLQ-UHFFFAOYSA-N
norman_susdat_id: NS00109731
smiles: CC(C)(C)OC(=O)NCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi:
InChI=1/C12H15F9INO2/c1-8(2,3)25-7(24)23-5-6(22)4-9(13,14)10(15,16)11(17,18)12(19,20)21/h6H,4-5H2,1-3H3,(H,23,24)


name: 3,7-bis(dimethylamino)phenothiazin-5-ium perchlorate
cas: 13018-79-6
formula: C16H18N3S.ClO4
inchikey: SCRKMJIWOKYIGJ-UHFFFAOYSA-M
norman_susdat_id: NS00084747
smiles: CN(C)c1ccc2nc3ccc(cc3[s+]c2c1)N(C)C.[O-]Cl(=O)(=O)=O
inchi:
InChI=1/C16H18N3S.ClHO4/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;2-1(3,4)5/h5-10H,1-4H3;(H,2,3,4,5)/q+1;/p-1


name: (2-hydroxyethyl)dimethyloctadecylammonium chloride
cas: 13018-95-6
dtxsid: DTXSID00884564
formula: C22H48NO
inchikey: QOLLYDAQOZBRAL-UHFFFAOYSA-M
norman_susdat_id: NS00052590
pubchem_cid: 14625557
smiles: [Cl-].OCC[N+](C)(C)CCCCCCCCCCCCCCCCCC
inchi:
InChI=1/C22H48NO.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(2,3)21-22-24;/h24H,4-22H2,1-3H3;1H/q+1;/p-1


name: Methyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
cas: 130194-96-6
chemspiderid: 332305
formula: C16H19N1O2
inchikey: PWUWUKQPSOGOPL-UHFFFAOYSA-N
norman_susdat_id: NS00003588
pubchem_cid: 374576
smiles: COC(=O)C1C2CC(C=C2)N1C(C)c1ccccc1
inchi:
InChI=1S/C16H19NO2/c1-11(12-6-4-3-5-7-12)17-14-9-8-13(10-14)15(17)16(18)19-2/h3-9,11,13-15H,10H2,1-2H3


name: Latanoprost
cas: 130209-82-4
chemspiderid: 4445540
dtxsid: DTXSID1041057
formula: C26H40O5
inchikey: GGXICVAJURFBLW-RDSJPUOVSA-N
norman_susdat_id: NS00003981
pubchem_cid: 5282380
smiles: CC(C)OC(=O)CCCC=CC[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCc1ccccc1
inchi:
InChI=1S/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3/b8-3+/t21-,22+,23+,24-,25+/m0/s1


name: 5-Hydroxymethyl meloxicam
cas: 130262-92-9
dtxsid: DTXSID60156431
formula: C14H13N3O5S2
inchikey: LOOSAJMIEADILV-UHFFFAOYSA-N
norman_susdat_id: NS00096944
smiles: CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=NC=C(S3)CO
inchi:
InChI=1S/C14H13N3O5S2/c1-17-11(13(20)16-14-15-6-8(7-18)23-14)12(19)9-4-2-3-5-10(9)24(17,21)22/h2-6,18-19H,7H2,1H3,(H,15,16,20)


name: 5-Carboxy meloxicam
cas: 130262-93-0
chebiid: CHEBI:169676
dtxsid: DTXSID20156432
formula: C14H11N3O6S2
inchikey: MTQQFYLGAZXHTB-UHFFFAOYSA-N
norman_susdat_id: NS00096948
smiles: CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=NC=C(S3)C(=O)O
inchi:
InChI=1S/C14H11N3O6S2/c1-17-10(12(19)16-14-15-6-8(24-14)13(20)21)11(18)7-4-2-3-5-9(7)25(17,22)23/h2-6,18H,1H3,(H,20,21)(H,15,16,19)


name: 1(3H)-Isobenzofuranone, 4,5,6,7-tetrabromo-3,3-bis(4-hydroxyphenyl)-
cas: 13027-28-6
chemspiderid: 74930
dtxsid: DTXSID3065326
formula: C20H10Br4O4
inchikey: GNJLVMKERYSIAI-UHFFFAOYSA-N
norman_susdat_id: NS00024093
pubchem_cid: 83058
smiles: Oc1ccc(cc1)C1(OC(=O)c2c1c(Br)c(Br)c(Br)c2Br)c1ccc(O)cc1
inchi:
InChI=1S/C20H10Br4O4/c21-15-13-14(16(22)18(24)17(15)23)20(28-19(13)27,9-1-5-11(25)6-2-9)10-3-7-12(26)8-4-10/h1-8,25-26H


name: (E,E)-Dienestrol
cas: 13029-44-2
chemspiderid: 580857
dtxsid: DTXSID20873495
formula: C18H18O2
inchikey: NFDFQCUYFHCNBW-SCGPFSFSSA-N
norman_susdat_id: NS00009951
pubchem_cid: 667476
smiles: CC=C(C(=CC)c1ccc(O)cc1)/c1ccc(O)cc1
inchi:
InChI=1S/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3/b17-3+,18-4+


name: Tezacitabine
cas: 130306-02-4
dtxsid: DTXSID10156446
formula: C10H12FN3O4
inchikey: GFFXZLZWLOBBLO-ASKVSEFXSA-N
norman_susdat_id: NS00069175
pubchem_cid: 6435808
smiles: Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)/C2=CF)c(=O)n1
inchi:
InChI=1S/C10H12FN3O4/c11-3-5-8(16)6(4-15)18-9(5)14-2-1-7(12)13-10(14)17/h1-3,6,8-9,15-16H,4H2,(H2,12,13,17)/b5-3+/t6-,8+,9-/m1/s1


name: 4-Imidazolidinone, 3-ethyl-5-[(3-ethyl-2(3H)-benzoxazolylidene)ethylidene]-1-phenyl-2-thioxo-
cas: 13033-91-5
chemspiderid: 4942330
dtxsid: DTXSID3065328
formula: C22H21N3O2S1
inchikey: JAFSZVFUWRLSPS-UHFFFAOYSA-N
norman_susdat_id: NS00024097
pubchem_cid: 114607
smiles: CCN1C(=S)N(/C(=CC=c2/oc3ccccc3n2CC)/C1=O)c1ccccc1
inchi:
InChI=1S/C22H21N3O2S/c1-3-23-17-12-8-9-13-19(17)27-20(23)15-14-18-21(26)24(4-2)22(28)25(18)16-10-6-5-7-11-16/h5-15H,3-4H2,1-2H3/b18-14-,20-15-


name: AC1MBPK9
cas: 13034-70-3
chemspiderid: 2011247
dtxsid: DTXSID60369589
formula: C19H17Br1N2O3
inchikey: ICAMZMGPBZILLD-UHFFFAOYSA-N
norman_susdat_id: NS00017080
pubchem_cid: 2729290
smiles: Brc1cc2C=CC3(Oc2c(c1)N(=O)=O)N(C)c1c(C3(C)C)cccc1
inchi:
InChI=1S/C19H17BrN2O3/c1-18(2)14-6-4-5-7-15(14)21(3)19(18)9-8-12-10-13(20)11-16(22(23)24)17(12)25-19/h4-11H,1-3H3


name: 1,2,3,5-Tetraacetyl-.-d-ribofuranose
cas: 13035-61-5
chemspiderid: 793856
dtxsid: DTXSID9057632
formula: C13H18O9
inchikey: IHNHAHWGVLXCCI-FDYHWXHSSA-N
norman_susdat_id: NS00024099
pubchem_cid: 83064
smiles: CC(=O)OCC1OC(OC(=O)C)C(OC(=O)C)C1OC(=O)C
inchi:
InChI=1S/C13H18O9/c1-6(14)18-5-10-11(19-7(2)15)12(20-8(3)16)13(22-10)21-9(4)17/h10-13H,5H2,1-4H3/t10-,11-,12+,13+/m0/s1


name: Esculentoside L
cas: 130364-33-9
chemspiderid: 131198
formula: C48H76O20
inchikey: UVWCAIWHFSJANE-HKNRWETISA-N
norman_susdat_id: NS00093716
pubchem_cid: 115986
smiles:
C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)C)C)[C@H]2C1)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C(=O)OC


name: Batimastat
cas: 130370-60-4
dtxsid: DTXSID20156497
formula: C23H31N3O4S2
inchikey: XFILPEOLDIKJHX-QYZOEREBSA-N
norman_susdat_id: NS00069199
pubchem_cid: 5362422
smiles: CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1cccs1)C(=O)NO
inchi:
InChI=1S/C23H31N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,30H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)/t17-,18+,19+/m1/s1


name: Sodium 1-(carboxymethyl)-2-heptadecyl-4,5-dihydro-1-(2-hydroxyethyl)-1H-imidazolium hydroxide
cas: 13039-27-5
formula: C24H47N2O3.HO.Na
inchikey: DEPFQLUZPKASPT-UHFFFAOYSA-N
norman_susdat_id: NS00085533
smiles: [OH-].[Na+].CCCCCCCCCCCCCCCCCC1=NCC[N+]1(CCO)CC(=O)O
inchi:
InChI=1/C24H46N2O3.Na.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-25-18-19-26(23,20-21-27)22-24(28)29;;/h27H,2-22H2,1H3;;1H2/q;+1;


name: SODIUM CAPRYLOAM- PHOACETATE
cas: 13039-35-5
chemspiderid: 74947
formula: C14H27N2O3
inchikey: IGYYYMBAPCNKSD-UHFFFAOYSA-O
norman_susdat_id: NS00014047
pubchem_cid: 83075
smiles: [OH-].[Na+].CCCCCCCC1=NCC[N+]1(CCO)CC([O-])=O
inchi:
InChI=1S/C14H26N2O3.Na.H2O/c1-2-3-4-5-6-7-13-15-8-9-16(13,10-11-17)12-14(18)19;;/h17H,2-12H2,1H3;;1H2/q;+1;/p-1


name: Bismuth hydroxide nitrate oxide (Bi5(OH)​9(NO3)​4O)
cas: 1304-85-4
dtxsid: DTXSID40893872
formula: Bi5H9N4O22
inchi: InChI=1S/5Bi.4NO3.9H2O.O/c;;;;;4*2-1(3)4;;;;;;;;;;/h;;;;;;;;;9*1H2;/q5*+3;4*-1;;;;;;;;;;-2/p-9
inchikey: QGWDKKHSDXWPET-UHFFFAOYSA-E
norman_susdat_id: NS00076315
smiles:
[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[O--].[Bi+3].[Bi+3].[Bi+3].[Bi+3].[Bi+3].[O-]N(=O)=O.[O-]N(=O)=O.[O-]N(=O)=O.[O-]N(=O)=O


name: diricinoleate
cas: 13040-19-2
chebiid: CHEBI:28592
chemspiderid: 558800
formula: C18H34O3
inchikey: WBHHMMIMDMUBKC-QJWNTBNXSA-N
norman_susdat_id: NS00009663
pubchem_cid: 643684
smiles: CCCCCC[C@@H](O)CC=C/CCCCCCCC(O)=O
inchi:
InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-/t17-/m1/s1


cas: 13040-98-7
formula: C29H38N8O8.2ClH
inchikey: DIRJDIBCAHCCFL-UHFFFAOYSA-N
norman_susdat_id: NS00084858
smiles: CN(C)C1C2CC3C(=C(O)C2(O)C(=O)C(=C1O)C(=O)NCN4CCN(CC4)C(=N)NC(=N)N)C(=O)c5c(O)cccc5C3(C)O
name:
2-Naphthacenecarboxamide, N-[[4-[[(aminoiminomethyl)amino]iminomethyl]-1-piperazinyl]methyl]-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, dihydrochloride, [4S-(4a,4aa,5aa,6ß,12aa)]-

inchi:
InChI=1/C29H38N8O8/c1-28(44)13-5-4-6-16(38)17(13)21(39)18-14(28)11-15-20(35(2)3)22(40)19(24(42)29(15,45)23(18)41)25(43)33-12-36-7-9-37(10-8-36)27(32)34-26(30)31/h4-6,14-15,20,38,40-41,44-45H,7-12H2,1-3H3,(H,33,43)(H5,30,31,32,34)


name: (-)-Catechin gallate
cas: 130405-40-2
chemspiderid: 325907
dtxsid: DTXSID70156528
formula: C22H18O10
inchikey: LSHVYAFMTMFKBA-UHFFFAOYSA-N
norman_susdat_id: NS00014640
pubchem_cid: 367141
smiles: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
inchi:
InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2


name: Fendiline
cas: 13042-18-7
chebiid: CHEBI:94434
chemspiderid: 3219
dtxsid: DTXSID5048473
formula: C23H25N1
inchikey: NMKSAYKQLCHXDK-UHFFFAOYSA-N
norman_susdat_id: NS00005501
pubchem_cid: 3336
smiles: CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1
inchi:
InChI=1S/C23H25N/c1-19(20-11-5-2-6-12-20)24-18-17-23(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,19,23-24H,17-18H2,1H3


name: L 669262
cas: 130468-11-0
dtxsid: DTXSID90156565
formula: C25H36O6
inchikey: NPDFVGFXQSJBAA-CKLJVHAJSA-N
norman_susdat_id: NS00075359
smiles: CCC(C)(C)C(=O)O[C@H]1CC(C)=CC2=CC(=O)[C@@H](C)[C@@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]12
inchi:
InChI=1S/C25H36O6/c1-6-25(4,5)24(29)31-21-10-14(2)9-16-11-20(27)15(3)19(23(16)21)8-7-18-12-17(26)13-22(28)30-18/h9,11,15,17-19,21,23,26H,6-8,10,12-13H2,1-5H3/t15-,17+,18+,19+,21-,23+/m0/s1


name: 4-(Hydroxymethyl)-4-methyl-1-phenylpyrazolidin-3-one
cas: 13047-13-7
chemspiderid: 83275
dtxsid: DTXSID9044794
formula: C11H14N2O2
inchikey: DSVIHYOAKPVFEH-UHFFFAOYNA-N
norman_susdat_id: NS00019773
pubchem_cid: NA
smiles: CC1(CO)CN(NC1=O)c1ccccc1
inchi:
InChI=1S/C11H14N2O2/c1-11(8-14)7-13(12-10(11)15)9-5-3-2-4-6-9/h2-6,14H,7-8H2,1H3,(H,12,15)/t11-/m0/s1


name: Clomol | Bimoclomol
cas: 130493-03-7
formula: C14H20ClN3O2
inchikey: NMOVJBAGBXIKCG-FSLWVPIDSA-N
norman_susdat_id: NS00068119
smiles: O[C@H](CO/N=C(Cl)c1cccnc1)CN1CCCCC1
inchi:
InChI=1S/C14H20ClN3O2/c15-14(12-5-4-6-16-9-12)17-20-11-13(19)10-18-7-2-1-3-8-18/h4-6,9,13,19H,1-3,7-8,10-11H2/b17-14-/t13-/m0/s1


name: Carbazochrome salicylate
cas: 13051-01-9
formula: C10H12N4O3.C7H6O3.Na
inchikey: CELKBRMLNUNCIP-UHFFFAOYSA-M
norman_susdat_id: NS00085553
smiles: [Na+].[O-]C(=O)c1ccccc1O.NC(=O)NN=C1\C=C2/C(=C\C1=O)N(C)CC2O
inchi:
InChI=1/C10H12N4O3.C7H6O3.Na/c1-14-4-9(16)5-2-6(12-13-10(11)17)8(15)3-7(5)14;8-6-4-2-1-3-5(6)7(9)10;/h2-3,9,16H,4H2,1H3,(H3,11,13,17);1-4,8H,(H,9,10);/q;;+1/p-1


name: 1,4:3,6-dianhydro-2,5-bis-O-(diphenoxyphosphoryl)-D-glucitol
cas: 1305113-15-8
chemspiderid: NA
formula: C30H28O10P2
inchikey: KZGIAKZTZNBGFA-GOGZTAQTSA-N
norman_susdat_id: NS00002785
pubchem_cid: 87397973
smiles: O=P(O[C@@H]1CO[C@@H]2[C@H](CO[C@H]12)OP(=O)(Oc1ccccc1)Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1
inchi:
InChI=1S/C30H28O10P2/c31-41(35-23-13-5-1-6-14-23,36-24-15-7-2-8-16-24)39-27-21-33-30-28(22-34-29(27)30)40-42(32,37-25-17-9-3-10-18-25)38-26-19-11-4-12-20-26/h1-20,27-30H,21-22H2/t27-,28+,29-,30-/m1/s1


name: 1,1,4,4-tetramethyltetramethylene peroxynonanoate
cas: 13052-07-8
dtxsid: DTXSID60926777
formula: C26H50O6
inchikey: QJRGOYGWWVYKGX-UHFFFAOYSA-N
norman_susdat_id: NS00051535
pubchem_cid: 83085
smiles: O=C(OOC(C)(C)CCC(OOC(=O)CCCCCCCC)(C)C)CCCCCCCC
inchi:
InChI=1/C26H50O6/c1-7-9-11-13-15-17-19-23(27)29-31-25(3,4)21-22-26(5,6)32-30-24(28)20-18-16-14-12-10-8-2/h7-22H2,1-6H3


