 | | T03 | | Name: | 3-[(4-fluorobenzyl)sulfanyl]-4H-1,2,4-triazole | | Formula: | C9 H8 F N3 S | | SMILES: | Fc1ccc(CSc2[nH]cnn2)cc1 | | InChi: | InChI=1S/C9H8FN3S/c10-8-3-1-7(2-4-8)5-14-9-11-6-12-13-9/h1-4,6H,5H2,(H,11,12,13) | | Definition date: | 2009-09-01 | | Last modified: | 2011-06-04 | | Identifier: | 3-[(4-fluorophenyl)methylsulfanyl]-4H-1,2,4-triazole |
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 | | T04 | | Name: | 2-[[2-fluoro-5-[[[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]amino]methyl]phenyl]carbonylamino]pentanedioic acid | | Formula: | C23 H20 F N3 O6 S2 | | SMILES: | OC(=O)CC[CH](NC(=O)c1cc(CNc2ccc(cc2)C=C3SC(=S)NC3=O)ccc1F)C(O)=O | | InChi: | InChI=1S/C23H20FN3O6S2/c24-16-6-3-13(9-15(16)20(30)26-17(22(32)33)7-8-19(28)29)11-25-14-4-1-12(2-5-14)10-18-21(31)27-23(34)35-18/h1-6,9-10,17,25H,7-8,11H2,(H,26,30)(H,28,29)(H,32,33)(H,27,31,34)/b18-10-/t17-/m1/s1 | | Definition date: | 2011-01-20 | | Last modified: | 2011-06-04 | | Identifier: | 2-[[2-fluoro-5-[[[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]amino]methyl]phenyl]carbonylamino]pentanedioic acid |
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 | | T07 | | Name: | 5-[(2,4-dichlorobenzyl)sulfanyl]-4H-1,2,4-triazol-3-amine | | Formula: | C9 H8 Cl2 N4 S | | SMILES: | Clc1ccc(c(Cl)c1)CSc2nnc(N)n2 | | InChi: | InChI=1S/C9H8Cl2N4S/c10-6-2-1-5(7(11)3-6)4-16-9-13-8(12)14-15-9/h1-3H,4H2,(H3,12,13,14,15) | | Definition date: | 2009-09-01 | | Last modified: | 2011-06-04 | | Identifier: | 5-[(2,4-dichlorobenzyl)sulfanyl]-4H-1,2,4-triazol-3-amine |
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 | | 922 | | Name: | (5R,6S,8S)-8-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-6-HYDROXY-5-ISOPROPYL-3-OXO-1-PHENYL-2,7-DIOXA-4-AZA-6-PHOSPHANONAN-9-OIC ACID 6-OXIDE | | Formula: | C21 H27 N4 O7 P | | SMILES: | O=C(OCc1ccccc1)NC(C(C)C)P(=O)(O)OC(c2cc(NC(=[N@H])N)ccc2)C(=O)O | | InChi: | InChI=1S/C21H27N4O7P/c1-13(2)18(25-21(28)31-12-14-7-4-3-5-8-14)33(29,30)32-17(19(26)27)15-9-6-10-16(11-15)24-20(22)23/h3-11,13,17-18H,12H2,1-2H3,(H,25,28)(H,26,27)(H,29,30)(H4,22,23,24)/t17-,18+/m0/s1 | | Definition date: | 2007-04-20 | | Last modified: | 2011-06-04 | | Identifier: | (5R,6S,8S)-8-(3-carbamimidamidophenyl)-6-hydroxy-5-(1-methylethyl)-3-oxo-1-phenyl-2,7-dioxa-4-aza-6-phosphanonan-9-oic acid 6-oxide |
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 | | 928 | | Name: | 5-amino-1-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile | | Formula: | C10 H7 Cl N4 | | SMILES: | Clc2ccc(n1ncc(C#N)c1N)cc2 | | InChi: | InChI=1S/C10H7ClN4/c11-8-1-3-9(4-2-8)15-10(13)7(5-12)6-14-15/h1-4,6H,13H2 | | Definition date: | 2008-09-18 | | Last modified: | 2011-06-04 | | Identifier: | 5-amino-1-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile |
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 | | 92G | | Name: | 4-(2-amino-1,3-thiazol-4-yl)phenol | | Formula: | C9 H8 N2 O S | | SMILES: | n2c(c1ccc(O)cc1)csc2N | | InChi: | InChI=1S/C9H8N2OS/c10-9-11-8(5-13-9)6-1-3-7(12)4-2-6/h1-5,12H,(H2,10,11) | | Definition date: | 2009-01-20 | | Last modified: | 2011-06-04 | | Identifier: | 4-(2-amino-1,3-thiazol-4-yl)phenol |
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 | | T10 | | Name: | [1-(1-BENZYL-3-HYDROXY-2-OXO-PROPYLCARBAMOYL)-2-PHENYL-ETHYL]-CARBAMIC ACID BENZYL ESTER | | Formula: | C27 H28 N2 O5 | | SMILES: | O=C(CO)C(NC(=O)C(NC(=O)OCc1ccccc1)Cc2ccccc2)Cc3ccccc3 | | InChi: | InChI=1S/C27H28N2O5/c30-18-25(31)23(16-20-10-4-1-5-11-20)28-26(32)24(17-21-12-6-2-7-13-21)29-27(33)34-19-22-14-8-3-9-15-22/h1-15,23-24,30H,16-19H2,(H,28,32)(H,29,33)/t23-,24-/m0/s1 | | Definition date: | 2002-08-14 | | Last modified: | 2011-06-04 | | Identifier: | N-[(1S)-1-benzyl-3-hydroxy-2-oxopropyl]-Nalpha-[(benzyloxy)carbonyl]-L-phenylalaninamide |
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 | | T11 | | Name: | 4-[3-(TRIFLUOROMETHYL)DIAZIRIDIN-3-YL]-L-PHENYLALANINE | | Formula: | C11 H12 F3 N3 O2 | | SMILES: | O=C(O)C(N)Cc1ccc(cc1)C2(NN2)C(F)(F)F | | InChi: | InChI=1S/C11H12F3N3O2/c12-11(13,14)10(16-17-10)7-3-1-6(2-4-7)5-8(15)9(18)19/h1-4,8,16-17H,5,15H2,(H,18,19)/t8-/m0/s1 | | Definition date: | 2007-06-05 | | Last modified: | 2011-06-04 | | Identifier: | 4-[3-(trifluoromethyl)diaziridin-3-yl]-L-phenylalanine |
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 | | T12 | | Name: | 1-(3-HYDROXYPROPYL)-2-[(3-NITROBENZOYL)AMINO]-1H-BENZIMIDAZOL-5-YL PIVALATE | | Formula: | C22 H24 N4 O6 | | SMILES: | [O-][N+](=O)c1cccc(c1)C(=O)Nc3nc2cc(OC(=O)C(C)(C)C)ccc2n3CCCO | | InChi: | InChI=1S/C22H24N4O6/c1-22(2,3)20(29)32-16-8-9-18-17(13-16)23-21(25(18)10-5-11-27)24-19(28)14-6-4-7-15(12-14)26(30)31/h4,6-9,12-13,27H,5,10-11H2,1-3H3,(H,23,24,28) | | Definition date: | 2006-11-07 | | Last modified: | 2011-06-04 | | Identifier: | 1-(3-hydroxypropyl)-2-{[(3-nitrophenyl)carbonyl]amino}-1H-benzimidazol-5-yl 2,2-dimethylpropanoate |
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 | | T15 | | Name: | 2-{3-[(benzylsulfonyl)amino]-6-methyl-2-oxopyridin-1(2H)-yl}-N-({1-[2-(tert-butylamino)-2-oxoethyl]-4-methyl-1H-imidazol-5-yl}methyl)acetamide | | Formula: | C26 H34 N6 O5 S | | SMILES: | O=C(NC(C)(C)C)Cn1c(c(nc1)C)CNC(=O)CN3C(=CC=C(NS(=O)(=O)Cc2ccccc2)C3=O)C | | InChi: | InChI=1S/C26H34N6O5S/c1-18-11-12-21(30-38(36,37)16-20-9-7-6-8-10-20)25(35)32(18)15-23(33)27-13-22-19(2)28-17-31(22)14-24(34)29-26(3,4)5/h6-12,17,30H,13-16H2,1-5H3,(H,27,33)(H,29,34) | | Definition date: | 2008-01-31 | | Last modified: | 2011-06-04 | | Identifier: | 2-{3-[(benzylsulfonyl)amino]-6-methyl-2-oxopyridin-1(2H)-yl}-N-({1-[2-(tert-butylamino)-2-oxoethyl]-4-methyl-1H-imidazol-5-yl}methyl)acetamide |
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 | | T16 | | Name: | BOROLOG2 | | Formula: | C23 H32 B Br2 N3 O6 | | SMILES: | O=C(NC(B(O)O)CCC(Br)Br)C2N(C(=O)C(NC(=O)CCCC=O)Cc1ccccc1)CCC2 | | InChi: | InChI=1S/C23H32BBr2N3O6/c25-20(26)12-11-19(24(34)35)28-22(32)18-9-6-13-29(18)23(33)17(15-16-7-2-1-3-8-16)27-21(31)10-4-5-14-30/h1-3,7-8,14,17-20,34-35H,4-6,9-13,15H2,(H,27,31)(H,28,32)/t17-,18-,19-/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | N-(5-oxopentanoyl)-L-phenylalanyl-N-[(1R)-4,4-dibromo-1-(dihydroxyboranyl)butyl]-L-prolinamide |
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 | | T18 | | Name: | N-{3-[6-fluoro-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl]-1,1-dioxido-4H-1,4-benzothiazin-7-yl}methanesulfonamide | | Formula: | C25 H19 F2 N3 O6 S2 | | SMILES: | Fc1ccc(cc1)CN4c5ccc(F)cc5C(O)=C(C=3Nc2c(cc(cc2)NS(=O)(=O)C)S(=O)(=O)C=3)C4=O | | InChi: | InChI=1S/C25H19F2N3O6S2/c1-37(33,34)29-17-7-8-19-22(11-17)38(35,36)13-20(28-19)23-24(31)18-10-16(27)6-9-21(18)30(25(23)32)12-14-2-4-15(26)5-3-14/h2-11,13,28-29,31H,12H2,1H3 | | Definition date: | 2009-02-26 | | Last modified: | 2011-06-04 | | Identifier: | N-{3-[6-fluoro-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl]-1,1-dioxido-4H-1,4-benzothiazin-7-yl}methanesulfonamide |
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 | | AAH | | Name: | 1-[N-4'-NITROBENZYL-N-4'-CARBOXYBUTYLAMINO]METHYLPHOSPHONIC ACID | | Formula: | C13 H19 N2 O7 P | | SMILES: | [O-][N+](=O)c1ccc(cc1)CN(CP(=O)(O)O)CCCCC(=O)O | | InChi: | InChI=1S/C13H19N2O7P/c16-13(17)3-1-2-8-14(10-23(20,21)22)9-11-4-6-12(7-5-11)15(18)19/h4-7H,1-3,8-10H2,(H,16,17)(H2,20,21,22) | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 5-[(4-nitrobenzyl)(phosphonomethyl)amino]pentanoic acid |
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 | | T1D | | Name: | 5-(4-METHOXYBIPHENYL-3-YL)-1,2,5-THIADIAZOLIDIN-3-ONE 1,1-DIOXIDE | | Formula: | C15 H14 N2 O4 S | | SMILES: | O=S3(=O)NC(=O)CN3c2c(OC)ccc(c1ccccc1)c2 | | InChi: | InChI=1S/C15H14N2O4S/c1-21-14-8-7-12(11-5-3-2-4-6-11)9-13(14)17-10-15(18)16-22(17,19)20/h2-9H,10H2,1H3,(H,16,18) | | Definition date: | 2004-12-21 | | Last modified: | 2011-06-04 | | Identifier: | 5-(4-methoxybiphenyl-3-yl)-1,2,5-thiadiazolidin-3-one 1,1-dioxide |
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 | | AAM | | Name: | ALPHA-ADENOSINE MONOPHOSPHATE | | Formula: | C10 H14 N5 O7 P | | SMILES: | O=P(O)(O)OCC3OC(n2cnc1ncnc(N)c12)C(O)C3O | | InChi: | InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)14-3-15(5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10+/m1/s1 | | Definition date: | 2001-07-03 | | Last modified: | 2011-06-04 | | Identifier: | 7-(5-O-phosphono-alpha-D-ribofuranosyl)-7H-purin-6-amine |
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 | | AAN | | Name: | 2-(4-NITROPHENYL)ACETIC ACID | | Formula: | C8 H7 N O4 | | SMILES: | O=C(O)Cc1ccc(cc1)[N+]([O-])=O | | InChi: | InChI=1S/C8H7NO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11) | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | (4-nitrophenyl)acetic acid |
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 | | AAQ | | Name: | 6-amino-4-[2-(benzylamino)ethyl]-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | | Formula: | C19 H21 N7 O | | SMILES: | O=C1c3c(N=C(N1)N)c(c2nc(NC)nc2c3)CCNCc4ccccc4 | | InChi: | InChI=1S/C19H21N7O/c1-21-19-23-14-9-13-15(24-18(20)26-17(13)27)12(16(14)25-19)7-8-22-10-11-5-3-2-4-6-11/h2-6,9,22H,7-8,10H2,1H3,(H2,21,23,25)(H3,20,24,26,27) | | Definition date: | 2009-02-27 | | Last modified: | 2011-06-04 | | Identifier: | 6-amino-4-[2-(benzylamino)ethyl]-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one |
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 | | AAS | | Name: | 3-ACTOXYMERCURI-4-AMINOBENZENESULFONAMIDE | | Formula: | C8 H10 Hg N2 O4 S | | SMILES: | O=S(=O)(c1cc([Hg]OC(=O)C)c(N)cc1)N | | InChi: | InChI=1S/C6H7N2O2S.C2H4O2.Hg/c7-5-1-3-6(4-2-5)11(8,9)10 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | (acetato-kappaO)(2-amino-5-sulfamoylphenyl)mercury |
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 | | T1P | | Name: | 3-{2,6,8-TRIOXO-9-[(2R,3S,4R)-2,3,4,5-TETRAHYDROXYPENTYL]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}PROPYL DIHYDROGEN PHOSPHATE | | Formula: | C13 H21 N4 O11 P | | SMILES: | O=C1C2=C(NC(=O)N1)N(C(=O)N2CCCOP(=O)(O)O)CC(O)C(O)C(O)CO | | InChi: | InChI=1S/C13H21N4O11P/c18-5-7(20)9(21)6(19)4-17-10-8(11(22)15-12(23)14-10)16(13(17)24)2-1-3-28-29(25,26)27/h6-7,9,18-21H,1-5H2,(H2,25,26,27)(H2,14,15,22,23)/t6-,7-,9+/m1/s1 | | Definition date: | 2004-06-18 | | Last modified: | 2011-06-04 | | Identifier: | 1-deoxy-1-{2,6,8-trioxo-7-[3-(phosphonooxy)propyl]-1,2,3,6,7,8-hexahydro-9H-purin-9-yl}-D-arabinitol |
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 | | AB4 | | Name: | 2,5-DICHLORO-N-[4-HYDROXY-3-(2-HYDROXY-1-NAPHTHYL)PHENYL]BENZENESULFONAMIDE | | Formula: | C22 H15 Cl2 N O4 S | | SMILES: | O=S(=O)(c1cc(Cl)ccc1Cl)Nc4cc(c3c2ccccc2ccc3O)c(O)cc4 | | InChi: | InChI=1S/C22H15Cl2NO4S/c23-14-6-8-18(24)21(11-14)30(28,29)25-15-7-10-19(26)17(12-15)22-16-4-2-1-3-13(16)5-9-20(22)27/h1-12,25-27H | | Definition date: | 2005-08-11 | | Last modified: | 2011-06-04 | | Identifier: | 2,5-dichloro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide |
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 | | AB6 | | Name: | (2R)-4-AMINO-N-((1R,2S,3R,4R,5S)-5-AMINO-4-[(2-AMINO-2-DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-2-{2-[(3-AMINOPROPYL)AMINO]ETHOXY}-3-HYDROXYCYCLOHEXYL)-2-HYDROXYBUTANAMIDE | | Formula: | C21 H44 N6 O9 | | SMILES: | O=C(NC2CC(N)C(OC1OC(C(O)C(O)C1N)CO)C(O)C2OCCNCCCN)C(O)CCN | | InChi: | InChI=1S/C21H44N6O9/c22-3-1-5-26-6-7-34-19-11(27-20(33)12(29)2-4-23)8-10(24)18(17(19)32)36-21-14(25)16(31)15(30)13(9-28)35-21/h10-19,21,26,28-32H,1-9,22-25H2,(H,27,33)/t10-,11+,12+,13+,14+,15+,16+,17-,18+,19-,21+/m0/s1 | | Definition date: | 2006-01-05 | | Last modified: | 2011-06-04 | | Identifier: | (2R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2-amino-2-deoxy-alpha-D-glucopyranosyl)oxy]-2-{2-[(3-aminopropyl)amino]ethoxy}-3-hydroxycyclohexyl]-2-hydroxybutanamide |
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 | | AB9 | | Name: | (2R)-4-AMINO-N-{(1R,2S,3R,4R,5S)-5-AMINO-2-{2-[(2-AMINOETHYL)AMINO]ETHOXY}-4-[(2,6-DIAMINO-2,6-DIDEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-3-HYDROXYCYCLOHEXYL}-2-HYDROXYBUTANAMIDE | | Formula: | C20 H43 N7 O8 | | SMILES: | O=C(NC2CC(N)C(OC1OC(C(O)C(O)C1N)CN)C(O)C2OCCNCCN)C(O)CCN | | InChi: | InChI=1S/C20H43N7O8/c21-2-1-11(28)19(32)27-10-7-9(24)17(16(31)18(10)33-6-5-26-4-3-22)35-20-13(25)15(30)14(29)12(8-23)34-20/h9-18,20,26,28-31H,1-8,21-25H2,(H,27,32)/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18-,20+/m0/s1 | | Definition date: | 2006-01-05 | | Last modified: | 2011-06-04 | | Identifier: | (2R)-4-amino-N-{(1R,2S,3R,4R,5S)-5-amino-2-{2-[(2-aminoethyl)amino]ethoxy}-4-[(2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl)oxy]-3-hydroxycyclohexyl}-2-hydroxybutanamide |
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 | | ABI | | Name: | 5-AMIDINO-BENZIMIDAZOLE | | Formula: | C8 H9 N4 | | SMILES: | n2c1ccc(cc1nc2)C(=[NH2+])N | | InChi: | InChI=1S/C8H8N4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-4H,(H3,9,10)(H,11,12)/p+1 | | Definition date: | 1999-07-29 | | Last modified: | 2011-06-04 | | Identifier: | amino(1H-benzimidazol-6-yl)methaniminium |
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 | | T2D | | Name: | 1,2,5-THIADIAZOLIDIN-3-ONE-1,1-DIOXIDE | | Formula: | C8 H8 N2 O3 S | | SMILES: | O=S2(=O)NC(=O)CN2c1ccccc1 | | InChi: | InChI=1S/C8H8N2O3S/c11-8-6-10(14(12,13)9-8)7-4-2-1-3-5-7/h1-5H,6H2,(H,9,11) | | Definition date: | 2006-10-19 | | Last modified: | 2011-06-04 | | Identifier: | 5-phenyl-1,2,5-thiadiazolidin-3-one 1,1-dioxide |
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 | | ABP | | Name: | 8-BROMOADENOSINE-5'-DIPHOSPHATE | | Formula: | C10 H14 Br N5 O10 P2 | | SMILES: | O=P(O)(O)OP(=O)(O)OCC3OC(n2c(Br)nc1c(ncnc12)N)C(O)C3O | | InChi: | InChI=1S/C10H14BrN5O10P2/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(18)5(17)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,17-18H,1H2,(H,22,23)(H2,12,13,14)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 8-bromoadenosine 5'-(trihydrogen diphosphate) |
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