 | | 946 | | Name: | 4-[(1~{R})-2-(naphthalen-2-ylmethylamino)-1-oxidanyl-ethyl]benzene-1,2-diol | | Formula: | C19 H19 N O3 | | SMILES: | O[CH](CNCc1ccc2ccccc2c1)c3ccc(O)c(O)c3 | | InChi: | InChI=1S/C19H19NO3/c21-17-8-7-16(10-18(17)22)19(23)12-20-11-13-5-6-14-3-1-2-4-15(14)9-13/h1-10,19-23H,11-12H2/t19-/m0/s1 | | Synonyms: | (1-(3,4-dihydroxyphenyl)-2-((naphthalen-1-ylmethyl)amino)ethan-1-one | | Definition date: | 2017-12-13 | | Last modified: | 2020-06-17 | | Release date: | 2018-11-21 | | Identifier: | 4-[(1~{R})-2-(naphthalen-2-ylmethylamino)-1-oxidanyl-ethyl]benzene-1,2-diol |
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 | | CR3 | | Name: | 2-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-6-(CYCLOPENTYLOXY)BENZENOLATE | | Formula: | C20 H21 N3 O2 | | SMILES: | [O-]c4c(OC1CCCC1)cccc4c3cc2cc(ccc2n3)C(=[NH2+])N | | InChi: | InChI=1S/C20H21N3O2/c21-20(22)12-8-9-16-13(10-12)11-17(23-16)15-6-3-7-18(19(15)24)25-14-4-1-2-5-14/h3,6-11,14,23-24H,1-2,4-5H2,(H3,21,22) | | Synonyms: | CRA_10433 | | Definition date: | 2003-03-14 | | Last modified: | 2020-06-17 | | Identifier: | 2-{5-[amino(iminio)methyl]-1H-indol-2-yl}-6-(cyclopentyloxy)phenolate |
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 | | CR4 | | Name: | 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}BENZENOLATE | | Formula: | C14 H12 N4 O | | SMILES: | [O-]c3ccccc3c2nc1cc(ccc1n2)C(=[NH2+])N | | InChi: | InChI=1S/C14H12N4O/c15-13(16)8-5-6-10-11(7-8)18-14(17-10)9-3-1-2-4-12(9)19/h1-7,19H,(H3,15,16)(H,17,18) | | Synonyms: | CRA_1144 | | Definition date: | 2003-03-14 | | Last modified: | 2020-06-17 | | Identifier: | 2-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}phenolate |
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 | | CR9 | | Name: | 2-{5-[AMINO(IMINIO)METHYL]-6-FLUORO-1H-BENZIMIDAZOL-2-YL}-6-[(2-METHYLCYCLOHEXYL)OXY]BENZENOLATE | | Formula: | C21 H23 F N4 O2 | | SMILES: | [O-]c4c(OC1CCCCC1C)cccc4c3nc2cc(c(F)cc2n3)C(=[NH2+])N | | InChi: | InChI=1S/C21H23FN4O2/c1-11-5-2-3-7-17(11)28-18-8-4-6-12(19(18)27)21-25-15-9-13(20(23)24)14(22)10-16(15)26-21/h4,6,8-11,17,27H,2-3,5,7H2,1H3,(H3,23,24)(H,25,26)/t11-,17-/m0/s1 | | Synonyms: | CRA_11092 | | Definition date: | 2003-03-14 | | Last modified: | 2020-06-17 | | Identifier: | 2-{5-[amino(iminio)methyl]-6-fluoro-1H-benzimidazol-2-yl}-6-{[(1S,2S)-2-methylcyclohexyl]oxy}phenolate |
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 | | D18 | | Name: | 2,5-BIS{[4-(N-ISOPROPYL)DIAMINOMETHYL]PHENYL}FURAN | | Formula: | C24 H32 N4 O | | SMILES: | o1c(ccc1c2ccc(cc2)C(N)NC(C)C)c3ccc(cc3)C(N)NC(C)C | | InChi: | InChI=1S/C24H32N4O/c1-15(2)27-23(25)19-9-5-17(6-10-19)21-13-14-22(29-21)18-7-11-20(12-8-18)24(26)28-16(3)4/h5-16,23-24,27-28H,25-26H2,1-4H3/t23-,24+ | | Synonyms: | FURAMIDINE DERIVATIVE | | Definition date: | 1999-07-08 | | Last modified: | 2020-06-17 | | Identifier: | (S,R)-(furan-2,5-diyldibenzene-4,1-diyl)bis[N-(1-methylethyl)methanediamine] |
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 | | D2S | | Name: | 4,4'-disulfanediyldibenzene-1,3-diol | | Formula: | C12 H10 O4 S2 | | SMILES: | S(Sc1ccc(O)cc1O)c2ccc(O)cc2O | | InChi: | InChI=1S/C12H10O4S2/c13-7-1-3-11(9(15)5-7)17-18-12-4-2-8(14)6-10(12)16/h1-6,13-16H | | Synonyms: | 4-(2,4-dihydroxyphenyl)disulfanylbenzene-1,3-diol | | Definition date: | 2009-08-24 | | Last modified: | 2020-06-17 | | Identifier: | 4,4'-disulfanediyldibenzene-1,3-diol |
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 | | DON | | Name: | 6-DIAZENYL-5-OXO-L-NORLEUCINE | | Formula: | C6 H11 N3 O3 | | SMILES: | O=C(O)C(N)CCC(=O)CN=[N@H] | | InChi: | InChI=1S/C6H11N3O3/c7-5(6(11)12)2-1-4(10)3-9-8/h5,8H,1-3,7H2,(H,11,12)/t5-/m0/s1 | | Synonyms: | (S)-2-AMINO-6-DIAZENYL-5-OXOHEXANOIC ACID | | Definition date: | 2007-02-08 | | Last modified: | 2020-06-17 | | Identifier: | 6-diazenyl-5-oxo-L-norleucine |
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 | | DTS | | Name: | 2-{[(S)-phenylsulfinyl]methyl}benzoic acid | | Formula: | C14 H12 O3 S | | SMILES: | c1cc(ccc1)S(Cc2ccccc2C(=O)O)=O | | InChi: | InChI=1S/C14H12O3S/c15-14(16)13-9-5-4-6-11(13)10-18(17)12-7-2-1-3-8-12/h1-9H,10H2,(H,15,16)/t18-/m0/s1 | | Synonyms: | 2-{[(S)-benzenesulfinyl]methyl}benzoic acid | | Definition date: | 2017-11-06 | | Last modified: | 2020-06-17 | | Release date: | 2018-11-07 | | Identifier: | 2-{[(S)-phenylsulfinyl]methyl}benzoic acid |
|
 | | 8O7 | | Name: | N-(2-aminoethyl)-4'-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio)methyl)-[1,1'-biphenyl]-4-sulfonami
de | | Formula: | C22 H24 N4 O3 S2 | | SMILES: | C(N)CNS(=O)(c1ccc(cc1)c2ccc(cc2)CSC4=NC=3CCCC=3C(N4)=O)=O | | InChi: | InChI=1S/C22H24N4O3S2/c23-12-13-24-31(28,29)18-10-8-17(9-11-18)16-6-4-15(5-7-16)14-30-22-25-20-3-1-2-19(20)21(27)26-22/h4-11,24H,1-3,12-14,23H2,(H,25,26,27) | | Synonyms: | N-(2-aminoethyl)-4'-{[(4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)sulfanyl]methyl}[1,1'-biphenyl]-4-sulfon
amide | | Definition date: | 2017-02-22 | | Last modified: | 2020-06-17 | | Release date: | 2017-07-12 | | Identifier: | N-(2-aminoethyl)-4'-{[(4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)sulfanyl]methyl}[1,1'-biphenyl]-4-sulfonamide |
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 | | 2R5 | | Name: | N-tert-butyl-3-{[5-methyl-2-({4-[2-(1H-pyrrol-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]amino}benzenesulfonamide | | Formula: | C27 H32 N6 O3 S | | SMILES: | O=S(=O)(NC(C)(C)C)c1cccc(c1)Nc2nc(ncc2C)Nc4ccc(OCCn3cccc3)cc4 | | InChi: | InChI=1S/C27H32N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h5-15,18-19,32H,16-17H2,1-4H3,(H2,28,29,30,31) | | Synonyms: | TG101348 | | Definition date: | 2014-01-10 | | Last modified: | 2020-06-17 | | Release date: | 2014-03-05 | | Identifier: | N-tert-butyl-3-{[5-methyl-2-({4-[2-(1H-pyrrol-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]amino}benzenesulfonamide |
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 | | HS6 | | Name: | 2-[(4-fluorophenyl)sulfonylamino]-N-oxo-ethanamide | | Formula: | C8 H7 F N2 O4 S | | SMILES: | O=S(=O)(c1ccc(F)cc1)NCC(=O)N=O | | InChi: | InChI=1S/C8H7FN2O4S/c9-6-1-3-7(4-2-6)16(14,15)10-5-8(12)11-13/h1-4,10H,5H2 | | Synonyms: | 4-fluoro-N-(2-nitroso-2-oxoethyl)benzenesulfonamide | | Definition date: | 2008-11-04 | | Last modified: | 2020-06-17 | | Identifier: | N~2~-[(4-fluorophenyl)sulfonyl]-N-oxoglycinamide |
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 | | HS7 | | Name: | N-oxo-2-(phenylsulfonylamino)ethanamide | | Formula: | C8 H8 N2 O4 S | | SMILES: | O=S(=O)(NCC(=O)N=O)c1ccccc1 | | InChi: | InChI=1S/C8H8N2O4S/c11-8(10-12)6-9-15(13,14)7-4-2-1-3-5-7/h1-5,9H,6H2 | | Synonyms: | N-(2-nitroso-2-oxoethyl)benzenesulfonamide | | Definition date: | 2008-11-04 | | Last modified: | 2020-06-17 | | Identifier: | N-oxo-N~2~-(phenylsulfonyl)glycinamide |
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 | | HVG | | Name: | 4-[(S)-amino(carboxy)methyl]benzene-1,2-dicarboxylic acid | | Formula: | C10 H9 N O6 | | SMILES: | C(=O)(O)c1ccc(cc1C(O)=O)C(C(O)=O)N | | InChi: | InChI=1S/C10H9NO6/c11-7(10(16)17)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3,7H,11H2,(H,12,13)(H,14,15)(H,16,17)/t7-/m0/s1 | | Synonyms: | (S)-3,4-Dicarboxyphenylglycine (DCPG) | | Definition date: | 2018-07-24 | | Last modified: | 2020-06-17 | | Release date: | 2018-11-07 | | Identifier: | 4-[(S)-amino(carboxy)methyl]benzene-1,2-dicarboxylic acid |
|
 | | FSV | | Name: | 5-[(E)-2-(3-fluoro-4-hydroxyphenyl)ethenyl]benzene-1,3-diol | | Formula: | C14 H11 F O3 | | SMILES: | Fc2cc(C=Cc1cc(O)cc(O)c1)ccc2O | | InChi: | InChI=1S/C14H11FO3/c15-13-7-9(3-4-14(13)18)1-2-10-5-11(16)8-12(17)6-10/h1-8,16-18H/b2-1+ | | Synonyms: | fluoro-resveratrol | | Definition date: | 2014-02-28 | | Last modified: | 2020-06-17 | | Release date: | 2014-05-07 | | Identifier: | 5-[(E)-2-(3-fluoro-4-hydroxyphenyl)ethenyl]benzene-1,3-diol |
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 | | I1P | | Name: | 2-[4-(N-(3-DIMETHYLAMINOPROPYL)SULPHAMOYL)ANILINO]- | | Formula: | C21 H24 N8 O2 S | | SMILES: | O=S(=O)(NCCCN(C)C)c1ccc(cc1)Nc2nccc(n2)c3cnc4cccnn34 | | InChi: | InChI=1S/C21H24N8O2S/c1-28(2)14-4-12-25-32(30,31)17-8-6-16(7-9-17)26-21-22-13-10-18(27-21)19-15-23-20-5-3-11-24-29(19)20/h3,5-11,13,15,25H,4,12,14H2,1-2H3,(H,22,26,27) | | Synonyms: | N-[3-(DIMETHYLAMINO)PROPYL]-4-[(4-IMIDAZO[1,2-B]PYRIDAZIN-3-YL-2-PYRIMIDINYL)AMINO]BENZENESULFONAMIDE | | Definition date: | 2003-11-11 | | Last modified: | 2020-06-17 | | Identifier: | N-[3-(dimethylamino)propyl]-4-[(4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide |
|
 | | 4MC | | Name: | (Z)-N-(5-GUANIDINO-1-OXO-1-(5-PHENYL-1-(PHENYLSULFONYL)PENT-1-EN-3-YLAMINO)PENTAN-2-YL)-4-METHYLPIPERAZINE-1-CARBOXAMID
E | | Formula: | C29 H41 N7 O4 S | | SMILES: | O=C(N1CCN(C)CC1)NC(C(=O)NC(/C=C/S(=O)(=O)c2ccccc2)CCc3ccccc3)CCCNC(=[N@H])N | | InChi: | InChI=1S/C29H41N7O4S/c1-35-18-20-36(21-19-35)29(38)34-26(13-8-17-32-28(30)31)27(37)33-24(15-14-23-9-4-2-5-10-23)16-22-41(39,40)25-11-6-3-7-12-25/h2-7,9-12,16,22,24,26H,8,13-15,17-21H2,1H3,(H,33,37)(H,34,38)(H4,30,31,32)/b22-16+/t24-,26-/m0/s1 | | Synonyms: | 4-METHYL-PIPERAZINE-1-CARBOXYLIC ACID [1-(3-BENZENESULFONYL-1-PHENETHYLALLYLCARBAMOYL)-4-GUANIDINO-BUTYL]-AMIDE | | Definition date: | 2007-03-21 | | Last modified: | 2020-06-17 | | Identifier: | N~2~-[(4-methylpiperazin-1-yl)carbonyl]-N-[(1S,2E)-1-(2-phenylethyl)-3-(phenylsulfonyl)prop-2-en-1-yl]-L-argininamide |
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 | | ISZ | | Name: | 4-(DIAZENYLCARBONYL)PYRIDINE | | Formula: | C6 H5 N3 O | | SMILES: | O=C(N=[N@H])c1ccncc1 | | InChi: | InChI=1S/C6H5N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4,7H/b9-7+ | | Synonyms: | ISONIAZID | | Definition date: | 2004-08-17 | | Last modified: | 2020-06-17 | | Identifier: | 4-[(E)-diazenylcarbonyl]pyridine |
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 | | DAI | | Name: | (3AS,9AS)-2-PENTYL-4-HYDROXYMETHYL-3A,4,9,9A-TETRAHYDRO-4,9[1',2']-BENZENO-1H-BENZ[F]ISOINDOLE-1,3(2H)-DIONE | | Formula: | C24 H25 N O3 | | SMILES: | O=C1N(C(=O)C5C1C4c2c(cccc2)C5(c3ccccc34)CO)CCCCC | | InChi: | InChI=1S/C24H25NO3/c1-2-3-8-13-25-22(27)20-19-15-9-4-6-11-17(15)24(14-26,21(20)23(25)28)18-12-7-5-10-16(18)19/h4-7,9-12,19-21,26H,2-3,8,13-14H2,1H3/t19-,20-,21+,24+/m0/s1 | | Synonyms: | (11S,12S)-9-HYDROXYMETHYL-11,12-(2-PENTYL-1,3-DIOXO-2-AZAPROPANO)-9,10-DIHYDRO-9,10-ETHANOANTHRACENE | | Definition date: | 2005-02-11 | | Last modified: | 2020-06-17 | | Identifier: | (15S,19S)-1-(hydroxymethyl)-17-pentyl-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (non-preferred name) |
|
 | | DIF | | Name: | 2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID | | Formula: | C14 H11 Cl2 N O2 | | SMILES: | Clc2cccc(Cl)c2Nc1ccccc1CC(=O)O | | InChi: | InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) | | Synonyms: | DICLOFENAC | | Definition date: | 2000-01-28 | | Last modified: | 2020-06-17 | | Identifier: | {2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid |
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 | | AV6 | | Name: | 4-(2,3-dihydro-1H-perimidin-2-yl)benzene-1,2-diol | | Formula: | C17 H14 N2 O2 | | SMILES: | N=3c2cccc1cccc(c12)NC=3c4ccc(O)c(O)c4 | | InChi: | InChI=1S/C17H14N2O2/c20-14-8-7-11(9-15(14)21)17-18-12-5-1-3-10-4-2-6-13(19-17)16(10)12/h1-9,17-21H | | Synonyms: | 4-{2,4-DIAZATRICYCLO[7.3.1.0]TRIDECA- 1(12),5,7,9(13),10-PENTAEN-3-YL}BENZENE-1,2-DIOL | | Definition date: | 2011-05-03 | | Last modified: | 2020-06-17 | | Identifier: | 4-(2,3-dihydro-1H-perimidin-2-yl)benzene-1,2-diol |
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 | | AXO | | Name: | (1E)-N-hydroxyethanimine | | Formula: | C2 H5 N O | | SMILES: | N(/O)=CC | | InChi: | InChI=1S/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2+ | | Synonyms: | Acetaldoxime | | Definition date: | 2013-08-07 | | Last modified: | 2020-06-17 | | Release date: | 2014-05-28 | | Identifier: | (1E)-N-hydroxyethanimine |
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 | | J71 | | Name: | 4-{[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}benzenesulfonamide | | Formula: | C12 H13 N5 O5 S | | SMILES: | O=S(=O)(N)c1ccc(cc1)CNc2ncnc(OC)c2[N+]([O-])=O | | InChi: | InChI=1S/C12H13N5O5S/c1-22-12-10(17(18)19)11(15-7-16-12)14-6-8-2-4-9(5-3-8)23(13,20)21/h2-5,7H,6H2,1H3,(H2,13,20,21)(H,14,15,16) | | Synonyms: | 4-{[N-(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}benzenesulfonamide | | Definition date: | 2010-04-22 | | Last modified: | 2020-06-17 | | Identifier: | 4-{[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}benzenesulfonamide |
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 | | JD7 | | Name: | 4-[(5S)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]benzonitrile | | Formula: | C14 H13 N3 | | SMILES: | C1Cc3n(C(C1)c2ccc(cc2)C#N)cnc3 | | InChi: | InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2/t14-/m0/s1 | | Synonyms: | fadrozole | | Definition date: | 2018-08-30 | | Last modified: | 2020-06-17 | | Release date: | 2018-11-21 | | Identifier: | 4-[(5S)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]benzonitrile |
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 | | JDR | | Name: | 4-({[6-chloro-5-formyl-2-(methylsulfanyl)pyrimidin-4-yl]amino}methyl)benzenesulfonamide | | Formula: | C13 H13 Cl N4 O3 S2 | | SMILES: | O=S(=O)(N)c1ccc(cc1)CNc2nc(SC)nc(Cl)c2C=O | | InChi: | InChI=1S/C13H13ClN4O3S2/c1-22-13-17-11(14)10(7-19)12(18-13)16-6-8-2-4-9(5-3-8)23(15,20)21/h2-5,7H,6H2,1H3,(H2,15,20,21)(H,16,17,18) | | Synonyms: | 4-{[N-(6-chloro-5-formyl-2-methylthiopyrimidin-4-yl)amino]methyl}benzenesulfonamide | | Definition date: | 2010-03-29 | | Last modified: | 2020-06-17 | | Identifier: | 4-({[6-chloro-5-formyl-2-(methylsulfanyl)pyrimidin-4-yl]amino}methyl)benzenesulfonamide |
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 | | O7S | | Name: | (3R,4R,5E,10E,12E,14S,16R,26aR)-16-fluoro-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-en-1-yl)-3,4,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,7H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,22-trione | | Formula: | C30 H40 F N3 O6 | | SMILES: | C2(CC(Cc1nc(co1)C(N3C(C(OC(C(C)C)C(C=CC(=O)NCC=CC(=C2)C)C/C=C)=O)CCC3)=O)F)O | | InChi: | InChI=1S/C30H40FN3O6/c1-5-8-21-11-12-26(36)32-13-6-9-20(4)15-23(35)16-22(31)17-27-33-24(18-39-27)29(37)34-14-7-10-25(34)30(38)40-28(21)19(2)3/h5-6,9,11-12,15,18-19,21-23,25,28,35H,1,7-8,10,13-14,16-17H2,2-4H3,(H,32,36)/b9-6+,12-11+,20-15+/t21-,22-,23-,25-,28-/m1/s1 | | Definition date: | 2019-06-17 | | Last modified: | 2020-06-12 | | Release date: | 2020-06-17 | | Identifier: | (3R,4R,5E,10E,12E,14S,16R,26aR)-16-fluoro-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-en-1-yl)-3,4,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,7H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,22-trione |
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