 | | 5YB | | Name: | N-(4-carbamimidoylbenzoyl)-beta-alanyl-L-alpha-aspartyl-L-phenylalanine | | Formula: | C24 H27 N5 O7 | | SMILES: | C(c1ccc(C(=N)N)cc1)(=O)NCCC(=O)NC(CC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)O | | InChi: | InChI=1S/C24H27N5O7/c25-21(26)15-6-8-16(9-7-15)22(33)27-11-10-19(30)28-17(13-20(31)32)23(34)29-18(24(35)36)12-14-4-2-1-3-5-14/h1-9,17-18H,10-13H2,(H3,25,26)(H,27,33)(H,28,30)(H,29,34)(H,31,32)(H,35,36)/t17-,18-/m0/s1 | | Synonyms: | Ro-435054 | | Definition date: | 2016-01-05 | | Last modified: | 2021-03-01 | | Release date: | 2016-02-03 | | Identifier: | N-(4-carbamimidoylbenzoyl)-beta-alanyl-L-alpha-aspartyl-L-phenylalanine |
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 | | 607 | | Name: | 2-(2'-AMINO-5-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-OXIDO-1,1'-BIPHENYL-3-YL)SUCCINATE | | Formula: | C24 H19 N5 O5 | | SMILES: | [O-]C(=O)CC(C([O-])=O)c4cc(c2nc1cc(ccc1n2)C(=[NH2+])N)c([O-])c(c3ccccc3N)c4 | | InChi: | InChI=1S/C24H21N5O5/c25-17-4-2-1-3-13(17)15-7-12(14(24(33)34)10-20(30)31)8-16(21(15)32)23-28-18-6-5-11(22(26)27)9-19(18)29-23/h1-9,14,32H,10,25H2,(H3,26,27)(H,28,29)(H,30,31)(H,33,34)/p-2/t14-/m1/s1 | | Synonyms: | CRA_18607 | | Definition date: | 2003-03-14 | | Last modified: | 2021-03-01 | | Identifier: | (2R)-2-(2'-amino-5-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}-6-oxidobiphenyl-3-yl)butanedioate |
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 | | 60G | | Name: | methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoate | | Formula: | C16 H18 N4 O7 S | | SMILES: | COC(=O)c1ccccc1C[S](=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2 | | InChi: | InChI=1S/C16H18N4O7S/c1-25-12-8-13(26-2)18-15(17-12)19-16(22)20-28(23,24)9-10-6-4-5-7-11(10)14(21)27-3/h4-8H,9H2,1-3H3,(H2,17,18,19,20,22) | | Synonyms: | Bensulfuron methyl | | Definition date: | 2016-01-07 | | Last modified: | 2021-03-01 | | Release date: | 2016-03-16 | | Identifier: | methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoate |
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 | | 617 | | Name: | 2-{[(4-CHLOROPHENOXY)ACETYL]AMINO}BENZOIC ACID | | Formula: | C15 H12 Cl N O4 | | SMILES: | Clc2ccc(OCC(=O)Nc1ccccc1C(=O)O)cc2 | | InChi: | InChI=1S/C15H12ClNO4/c16-10-5-7-11(8-6-10)21-9-14(18)17-13-4-2-1-3-12(13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20) | | Synonyms: | 2-(2-(4-CHLOROPHENOXY)ACETAMIDO)BENZOIC ACID | | Definition date: | 2007-06-26 | | Last modified: | 2021-03-01 | | Identifier: | 2-{[(4-chlorophenoxy)acetyl]amino}benzoic acid |
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 | | 629 | | Name: | [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]-(1,3,4,5-TETRAHYDROXY-4-HYDROXYMETHYL-PIPERIDIN-2-YL)- ACETIC ACID | | Formula: | C17 H25 N3 O9 | | SMILES: | O=C(O)C(NC(=O)C(N)Cc1ccc(O)cc1)C2N(O)CC(O)C(O)(C2O)CO | | InChi: | InChI=1S/C17H25N3O9/c18-10(5-8-1-3-9(22)4-2-8)15(25)19-12(16(26)27)13-14(24)17(28,7-21)11(23)6-20(13)29/h1-4,10-14,21-24,28-29H,5-7,18H2,(H,19,25)(H,26,27)/t10-,11-,12-,13-,14-,17-/m0/s1 | | Synonyms: | SB-239629 | | Definition date: | 2001-07-05 | | Last modified: | 2021-03-01 | | Identifier: | (2S)-[(2S,3S,4S,5S)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)piperidin-2-yl](L-tyrosylamino)ethanoic acid |
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 | | 64U | | Name: | 3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide | | Formula: | C21 H30 Cl N3 O2 | | SMILES: | O=C(NCc1cccc(Cl)c1)C3N(C(=O)C(N)CC2CCCCC2)CCC3 | | InChi: | InChI=1S/C21H30ClN3O2/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15/h4,8-9,12,15,18-19H,1-3,5-7,10-11,13-14,23H2,(H,24,26)/t18-,19+/m1/s1 | | Synonyms: | (2S)-1-((2R)-2-amino-3-cyclohexyl-propanoyl)-N-((3-chlorophenyl)methyl)pyrrolidine-2-carboxamide | | Definition date: | 2008-07-23 | | Last modified: | 2021-03-01 | | Identifier: | 3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide |
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 | | 655 | | Name: | 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-(CYCLOPENTYLOXY)BENZENOLATE | | Formula: | C19 H20 N4 O2 | | SMILES: | [O-]c4c(OC1CCCC1)cccc4c3nc2cc(ccc2n3)C(=[NH2+])N | | InChi: | InChI=1S/C19H20N4O2/c20-18(21)11-8-9-14-15(10-11)23-19(22-14)13-6-3-7-16(17(13)24)25-12-4-1-2-5-12/h3,6-10,12,24H,1-2,4-5H2,(H3,20,21)(H,22,23) | | Synonyms: | CRA_10655 | | Definition date: | 2003-03-14 | | Last modified: | 2021-03-01 | | Identifier: | 2-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}-6-(cyclopentyloxy)phenolate |
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 | | 656 | | Name: | 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-ISOBUTOXYBENZENOLATE | | Formula: | C18 H20 N4 O2 | | SMILES: | [O-]c3c(OCC(C)C)cccc3c2nc1cc(ccc1n2)C(=[NH2+])N | | InChi: | InChI=1S/C18H20N4O2/c1-10(2)9-24-15-5-3-4-12(16(15)23)18-21-13-7-6-11(17(19)20)8-14(13)22-18/h3-8,10,23H,9H2,1-2H3,(H3,19,20)(H,21,22) | | Synonyms: | CRA_10656 | | Definition date: | 2003-03-14 | | Last modified: | 2021-03-01 | | Identifier: | 2-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}-6-(2-methylpropoxy)phenolate |
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 | | 660 | | Name: | [[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-[[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]methyl]phosphinic acid | | Formula: | C16 H26 N2 O16 P2 | | SMILES: | OC[CH]1O[CH](C[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH](O)[CH](O)[CH]1O | | InChi: | InChI=1S/C16H26N2O16P2/c19-3-6-10(21)13(24)12(23)8(32-6)5-35(27,28)34-36(29,30)31-4-7-11(22)14(25)15(33-7)18-2-1-9(20)17-16(18)26/h1-2,6-8,10-15,19,21-25H,3-5H2,(H,27,28)(H,29,30)(H,17,20,26)/t6-,7-,8-,10-,11-,12+,13+,14-,15-/m1/s1 | | Synonyms: | UDP-glucose phosphonate | | Definition date: | 2016-02-02 | | Last modified: | 2021-03-01 | | Release date: | 2016-03-09 | | Identifier: | [[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-[[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]methyl]phosphinic acid |
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 | | 66P | | Name: | 4-[(4-aminocyclohexyl)amino]-3-(1H-benzimidazol-2-yl)-1H-pyridin-2-one | | Formula: | C18 H21 N5 O | | SMILES: | C=1(C=CNC(=O)C=1c2nc3c(n2)cccc3)NC4CCC(CC4)N | | InChi: | InChI=1S/C18H21N5O/c19-11-5-7-12(8-6-11)21-15-9-10-20-18(24)16(15)17-22-13-3-1-2-4-14(13)23-17/h1-4,9-12H,5-8,19H2,(H,22,23)(H2,20,21,24)/t11-,12+ | | Synonyms: | 4-[(cis-4-aminocyclohexyl)amino]-3-(1H-benzimidazol-2-yl)pyridin-2(1H)-one | | Definition date: | 2016-02-04 | | Last modified: | 2021-03-01 | | Release date: | 2016-03-16 | | Identifier: | 4-[(cis-4-aminocyclohexyl)amino]-3-(1H-benzimidazol-2-yl)pyridin-2(1H)-one |
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 | | 675 | | Name: | 6-[(Z)-AMINO(IMINO)METHYL]-N-PHENYL-2-NAPHTHAMIDE | | Formula: | C18 H15 N3 O | | SMILES: | O=C(Nc1ccccc1)c3cc2ccc(C(=[N@H])N)cc2cc3 | | InChi: | InChI=1S/C18H15N3O/c19-17(20)14-8-6-13-11-15(9-7-12(13)10-14)18(22)21-16-4-2-1-3-5-16/h1-11H,(H3,19,20)(H,21,22) | | Synonyms: | 6-(N-PHENYLCARBAMYL)-2-NAPHTHALENECARBOXAMIDINE | | Definition date: | 2003-04-09 | | Last modified: | 2021-03-01 | | Identifier: | 6-carbamimidoyl-N-phenylnaphthalene-2-carboxamide |
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 | | 679 | | Name: | 2-CHLORO-5-[4-(3-CHLORO-PHENYL)-2,5-DIOXO-2,5-DIHYDRO-1H-PYRROL-3-YLAMINO]-BENZOIC ACID | | Formula: | C17 H10 Cl2 N2 O4 | | SMILES: | O=C2C(Nc1ccc(Cl)c(C(=O)O)c1)=C(C(=O)N2)c3cccc(Cl)c3 | | InChi: | InChI=1S/C17H10Cl2N2O4/c18-9-3-1-2-8(6-9)13-14(16(23)21-15(13)22)20-10-4-5-12(19)11(7-10)17(24)25/h1-7H,(H,24,25)(H2,20,21,22,23) | | Synonyms: | I-5 | | Definition date: | 2003-08-06 | | Last modified: | 2021-03-01 | | Identifier: | 2-chloro-5-{[4-(3-chlorophenyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]amino}benzoic acid |
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 | | 688 | | Name: | 2-[AMINO(IMINO)METHYL]-2-HYDROXYPHENOXY]-6-[3-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)PHENOXY]PYRIDINE-4-CARBOXYLIC ACID | | Formula: | C22 H17 N5 O5 | | SMILES: | O=C(O)c2cc(nc(Oc1cc(C(=[N@H])N)ccc1O)c2)Oc3cccc(c3)c4nccn4 | | InChi: | InChI=1S/C22H17N5O5/c23-20(24)12-4-5-16(28)17(9-12)32-19-11-14(22(29)30)10-18(27-19)31-15-3-1-2-13(8-15)21-25-6-7-26-21/h1-11,28H,(H3,23,24)(H,25,26)(H,29,30) | | Synonyms: | ZK-806688 | | Definition date: | 1999-07-08 | | Last modified: | 2021-03-01 | | Identifier: | 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(1H-imidazol-2-yl)phenoxy]pyridine-4-carboxylic acid |
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 | | 696 | | Name: | 3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-1,1'-BIPHENYL-2-OLATE | | Formula: | C21 H17 N3 O | | SMILES: | [O-]c4c(c1ccccc1)cccc4c3cc2cc(ccc2n3)C(=[NH2+])N | | InChi: | InChI=1S/C21H17N3O/c22-21(23)14-9-10-18-15(11-14)12-19(24-18)17-8-4-7-16(20(17)25)13-5-2-1-3-6-13/h1-12,24-25H,(H3,22,23) | | Synonyms: | CRA_8696 | | Definition date: | 2003-03-14 | | Last modified: | 2021-03-01 | | Identifier: | 3-{5-[amino(iminio)methyl]-1H-indol-2-yl}biphenyl-2-olate |
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 | | 6AC | | Name: | prop-2-enenitrile | | Formula: | C3 H3 N | | SMILES: | N#CC=C | | InChi: | InChI=1S/C3H3N/c1-2-3-4/h2H,1H2 | | Synonyms: | Acrylonitrile | | Definition date: | 2013-07-16 | | Last modified: | 2021-03-01 | | Release date: | 2013-07-24 | | Identifier: | prop-2-enenitrile |
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 | | 6AD | | Name: | 2-(methylsulfanyl)adenosine 5'-(trihydrogen diphosphate) | | Formula: | C11 H17 N5 O10 P2 S | | SMILES: | O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(nc(SC)nc12)N)C(O)C3O | | InChi: | InChI=1S/C11H17N5O10P2S/c1-29-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(25-10)2-24-28(22,23)26-27(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1 | | Synonyms: | 2-methylthio-adenosine-5'-diphosphate | | Definition date: | 2014-03-31 | | Last modified: | 2021-03-01 | | Release date: | 2014-04-30 | | Identifier: | 2-(methylsulfanyl)adenosine 5'-(trihydrogen diphosphate) |
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 | | 6AM | | Name: | 4,6-diamino-1,3,5-triazin-2-ol | | Formula: | C3 H5 N5 O | | SMILES: | Oc1nc(nc(n1)N)N | | InChi: | InChI=1S/C3H5N5O/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9) | | Synonyms: | Ammeline | | Definition date: | 2013-07-22 | | Last modified: | 2021-03-01 | | Release date: | 2014-01-22 | | Identifier: | 4,6-diamino-1,3,5-triazin-2-ol |
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 | | 6AT | | Name: | 2-(methylsulfanyl)adenosine 5'-(tetrahydrogen triphosphate) | | Formula: | C11 H18 N5 O13 P3 S | | SMILES: | O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(nc(SC)nc12)N)C(O)C3O | | InChi: | InChI=1S/C11H18N5O13P3S/c1-33-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(27-10)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1 | | Synonyms: | 2-methylthio-adenosine-5'-triphosphate | | Definition date: | 2014-04-01 | | Last modified: | 2021-03-01 | | Release date: | 2014-04-30 | | Identifier: | 2-(methylsulfanyl)adenosine 5'-(tetrahydrogen triphosphate) |
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 | | 6EU | | Name: | resiniferatoxin | | Formula: | C37 H40 O9 | | SMILES: | COc1cc(ccc1O)CC(=O)OCC=3CC2(C(C=C(C2=O)C)C54C(C=3)C6C(CC4C)(OC(O5)(O6)Cc7ccccc7)C(=C)C)O | | InChi: | InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35-,36-,37-/m1/s1 | | Synonyms: | RTX | | Definition date: | 2016-03-23 | | Last modified: | 2021-03-01 | | Release date: | 2016-05-25 | | Identifier: | [(2S,3aR,3bS,6aR,9aR,9bR,10R,11aR)-2-benzyl-6a-hydroxy-8,10-dimethyl-7-oxo-11a-(prop-1-en-2-yl)-3a,6,6a,7,9a,10,11,11a-octahydro-2H,3bH-2,9b-epoxyazuleno[4',5':5,6]benzo[1,2-d][1,3]dioxol-5-yl]methyl (4-hydroxy-3-methoxyphenyl)acetate |
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 | | 6F0 | | Name: | 2-azanyl-6-fluoranyl-benzoic acid | | Formula: | C7 H6 F N O2 | | SMILES: | O=C(O)c1c(F)cccc1N | | InChi: | InChI=1S/C7H6FNO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,9H2,(H,10,11) | | Synonyms: | 6-fluoroanthranilate | | Definition date: | 2014-02-06 | | Last modified: | 2021-03-01 | | Release date: | 2014-04-23 | | Identifier: | 2-amino-6-fluorobenzoic acid |
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 | | 6FE | | Name: | 4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]-(4-methoxyphenyl)methyl]-N,N-dimethyl-aniline | | Formula: | C24 H28 N2 O | | SMILES: | COc1ccc(cc1)[C](=[C]2C=C[CH](C=C2)N(C)C)c3ccc(cc3)N(C)C | | InChi: | InChI=1S/C24H28N2O/c1-25(2)21-12-6-18(7-13-21)24(20-10-16-23(27-5)17-11-20)19-8-14-22(15-9-19)26(3)4/h6-17,21H,1-5H3/b24-18-/t21-/m0/s1 | | Synonyms: | MALACHITE GREEN DERIVATIVE MG-2P | | Definition date: | 2015-07-27 | | Last modified: | 2021-03-01 | | Release date: | 2016-02-03 | | Identifier: | 4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]-(4-methoxyphenyl)methyl]-N,N-dimethyl-aniline |
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 | | 6GO | | Name: | 6-O-methylguanine | | Formula: | C6 H7 N5 O | | SMILES: | n1c(OC)c2c(nc1N)ncn2 | | InChi: | InChI=1S/C6H7N5O/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11) | | Synonyms: | 6-methoxy-7H-purin-2-amine | | Definition date: | 2008-12-30 | | Last modified: | 2021-03-01 | | Identifier: | 6-methoxy-7H-purin-2-amine |
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 | | 6GU | | Name: | 6-chloroguanine | | Formula: | C5 H4 Cl N5 | | SMILES: | Clc2nc(nc1c2ncn1)N | | InChi: | InChI=1S/C5H4ClN5/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H3,7,8,9,10,11) | | Synonyms: | 6-chloro-9H-purin-2-amine | | Definition date: | 2008-08-26 | | Last modified: | 2021-03-01 | | Identifier: | 6-chloro-9H-purin-2-amine |
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 | | 6GY | | Name: | 5-chloro-N~4~-[2-(dimethylphosphoryl)phenyl]-N~2~-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}pyrimidine-2,4-diamine | | Formula: | C29 H39 Cl N7 O2 P | | SMILES: | c1(cnc(nc1Nc2c(P(C)(=O)C)cccc2)Nc3ccc(cc3OC)N4CCC(CC4)N5CCN(CC5)C)Cl | | InChi: | InChI=1S/C29H39ClN7O2P/c1-35-15-17-37(18-16-35)21-11-13-36(14-12-21)22-9-10-24(26(19-22)39-2)33-29-31-20-23(30)28(34-29)32-25-7-5-6-8-27(25)40(3,4)38/h5-10,19-21H,11-18H2,1-4H3,(H2,31,32,33,34) | | Synonyms: | Brigatinib | | Definition date: | 2016-04-07 | | Last modified: | 2021-03-01 | | Release date: | 2016-05-25 | | Identifier: | 5-chloro-N~4~-[2-(dimethylphosphoryl)phenyl]-N~2~-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}pyrimidine-2,4-diamine |
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 | | 6HS | | Name: | (1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside | | Formula: | C19 H36 N4 O8 | | SMILES: | O(C2C(O)C(OC1OC(=CCC1N)CO)C(N)CC2N)C3OCC(O)(C(NC)C3O)C | | InChi: | InChI=1S/C19H36N4O8/c1-19(27)7-28-18(13(26)16(19)23-2)31-15-11(22)5-10(21)14(12(15)25)30-17-9(20)4-3-8(6-24)29-17/h3,9-18,23-27H,4-7,20-22H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1 | | Synonyms: | 6'-hydroxysisomicin | | Definition date: | 2012-09-03 | | Last modified: | 2021-03-01 | | Release date: | 2013-04-03 | | Identifier: | (1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside |
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