 | | SOJ | | Name: | ~{N}4-phenylbenzene-1,4-diamine | | Formula: | C12 H12 N2 | | SMILES: | Nc1ccc(Nc2ccccc2)cc1 | | InChi: | InChI=1S/C12H12N2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,14H,13H2 | | Definition date: | 2020-03-11 | | Last modified: | 2020-07-17 | | Release date: | 2020-07-22 | | Identifier: | ~{N}4-phenylbenzene-1,4-diamine |
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 | | SOV | | Name: | 5-[2,5-bis(oxidanylidene)pyrrol-1-yl]-2-methyl-benzenecarbonitrile | | Formula: | C12 H8 N2 O2 | | SMILES: | Cc1ccc(cc1C#N)N2C(=O)C=CC2=O | | InChi: | InChI=1S/C12H8N2O2/c1-8-2-3-10(6-9(8)7-13)14-11(15)4-5-12(14)16/h2-6H,1H3 | | Definition date: | 2020-03-11 | | Last modified: | 2020-07-17 | | Release date: | 2020-07-22 | | Identifier: | 5-[2,5-bis(oxidanylidene)pyrrol-1-yl]-2-methyl-benzenecarbonitrile |
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 | | 8GP | | Name: | N-[(cyclopropylamino)(oxo)acetyl]-beta-D-glucopyranosylamine | | Formula: | C11 H18 N2 O7 | | SMILES: | O=C(NC1OC(C(O)C(O)C1O)CO)C(=O)NC2CC2 | | InChi: | InChI=1S/C11H18N2O7/c14-3-5-6(15)7(16)8(17)11(20-5)13-10(19)9(18)12-4-1-2-4/h4-8,11,14-17H,1-3H2,(H,12,18)(H,13,19)/t5-,6-,7+,8-,11-/m1/s1 | | Synonyms: | N-(BETA-D-GLUCOPYRANOSYL)-N'-CYCLOPROPYL OXALAMIDE | | Definition date: | 2006-01-25 | | Last modified: | 2020-07-17 | | Identifier: | N-[(cyclopropylamino)(oxo)acetyl]-beta-D-glucopyranosylamine |
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 | | U2J | | Name: | (4S)-1-methyl-N-{(3S,5S)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]pyrrolidin-3-yl}-2,6-dioxohexahydropyrimidine-4-carboxamide | | Formula: | C23 H24 N10 O5 S | | SMILES: | c1cc(ccc1c2nnnn2)C(=O)N4CC(CC4c3nc(cs3)C(NC)=O)NC(C5CC(=O)N(C(N5)=O)C)=O | | InChi: | InChI=1S/C23H24N10O5S/c1-24-19(35)15-10-39-21(26-15)16-7-13(25-20(36)14-8-17(34)32(2)23(38)27-14)9-33(16)22(37)12-5-3-11(4-6-12)18-28-30-31-29-18/h3-6,10,13-14,16H,7-9H2,1-2H3,(H,24,35)(H,25,36)(H,27,38)(H,28,29,30,31)/t13-,14-,16-/m0/s1 | | Definition date: | 2020-04-09 | | Last modified: | 2020-06-26 | | Release date: | 2020-07-01 | | Identifier: | (4S)-1-methyl-N-{(3S,5S)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]pyrrolidin-3-yl}-2,6-dioxohexahydropyrimidine-4-carboxamide |
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 | | U3Y | | Name: | (4S)-1-methyl-N-{(3S,5R)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]pyrrolidin-3-yl}-2,6-dioxohexahydropyrimidine-4-carboxamide | | Formula: | C23 H24 N10 O5 S | | SMILES: | c1cc(ccc1c2nnnn2)C(=O)N4CC(CC4c3nc(cs3)C(NC)=O)NC(C5CC(=O)N(C(N5)=O)C)=O | | InChi: | InChI=1S/C23H24N10O5S/c1-24-19(35)15-10-39-21(26-15)16-7-13(25-20(36)14-8-17(34)32(2)23(38)27-14)9-33(16)22(37)12-5-3-11(4-6-12)18-28-30-31-29-18/h3-6,10,13-14,16H,7-9H2,1-2H3,(H,24,35)(H,25,36)(H,27,38)(H,28,29,30,31)/t13-,14-,16+/m0/s1 | | Definition date: | 2020-04-15 | | Last modified: | 2020-06-26 | | Release date: | 2020-07-01 | | Identifier: | (4S)-1-methyl-N-{(3S,5R)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]pyrrolidin-3-yl}-2,6-dioxohexahydropyrimidine-4-carboxamide |
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 | | RYM | | Name: | 4-(benzimidazol-1-ylmethyl)benzenecarbonitrile | | Formula: | C15 H11 N3 | | SMILES: | N#Cc1ccc(Cn2cnc3ccccc23)cc1 | | InChi: | InChI=1S/C15H11N3/c16-9-12-5-7-13(8-6-12)10-18-11-17-14-3-1-2-4-15(14)18/h1-8,11H,10H2 | | Definition date: | 2020-03-02 | | Last modified: | 2020-06-26 | | Release date: | 2020-07-01 | | Identifier: | 4-(benzimidazol-1-ylmethyl)benzenecarbonitrile |
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 | | D6F | | Name: | 4,4',4''-(nitrilotris(benzene-4,1-diyl))tris(1-ethylpyridin-1-ium) iodide | | Formula: | C39 H39 N4 | | SMILES: | CC[n+]1ccc(cc1)c2ccc(cc2)N(c3ccc(cc3)c4cc[n+](CC)cc4)c5ccc(cc5)c6cc[n+](CC)cc6 | | InChi: | InChI=1S/C39H39N4/c1-4-40-25-19-34(20-26-40)31-7-13-37(14-8-31)43(38-15-9-32(10-16-38)35-21-27-41(5-2)28-22-35)39-17-11-33(12-18-39)36-23-29-42(6-3)30-24-36/h7-30H,4-6H2,1-3H3/q+3 | | Synonyms: | 4-(1-ethylpyridin-1-ium-4-yl)-N,N-bis[4-(1-ethylpyridin-1-ium-4-yl)phenyl]aniline | | Definition date: | 2019-07-11 | | Last modified: | 2020-06-26 | | Release date: | 2020-07-01 | | Identifier: | 4-(1-ethylpyridin-1-ium-4-yl)-~{N},~{N}-bis[4-(1-ethylpyridin-1-ium-4-yl)phenyl]aniline |
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 | | UQD | | Name: | 3-chloro-4-{[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino}benzene-1-carboximidamide | | Formula: | C18 H16 Cl N5 O | | SMILES: | n2cnc(c1ccc(C)cc1)c(O)c2Nc3ccc(/C(N)=N)cc3Cl | | InChi: | InChI=1S/C18H16ClN5O/c1-10-2-4-11(5-3-10)15-16(25)18(23-9-22-15)24-14-7-6-12(17(20)21)8-13(14)19/h2-9,25H,1H3,(H3,20,21)(H,22,23,24) | | Definition date: | 2020-05-27 | | Last modified: | 2020-06-19 | | Release date: | 2020-06-24 | | Identifier: | 3-chloro-4-{[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino}benzene-1-carboximidamide |
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 | | UQG | | Name: | 4-{[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino}benzene-1-carboximidamide | | Formula: | C18 H17 N5 O | | SMILES: | n2cnc(c1ccc(C)cc1)c(O)c2Nc3ccc(cc3)/C(N)=N | | InChi: | InChI=1S/C18H17N5O/c1-11-2-4-12(5-3-11)15-16(24)18(22-10-21-15)23-14-8-6-13(7-9-14)17(19)20/h2-10,24H,1H3,(H3,19,20)(H,21,22,23) | | Definition date: | 2020-05-27 | | Last modified: | 2020-06-19 | | Release date: | 2020-06-24 | | Identifier: | 4-{[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino}benzene-1-carboximidamide |
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 | | QXG | | Name: | 5'-{[(2-amino-3-hydroxybenzene-1-carbonyl)sulfamoyl]amino}-5'-deoxyadenosine | | Formula: | C17 H20 N8 O7 S | | SMILES: | n3(C1OC(C(O)C1O)CNS(NC(c2cccc(c2N)O)=O)(=O)=O)cnc4c(N)ncnc34 | | InChi: | InChI=1S/C17H20N8O7S/c18-10-7(2-1-3-8(10)26)16(29)24-33(30,31)23-4-9-12(27)13(28)17(32-9)25-6-22-11-14(19)20-5-21-15(11)25/h1-3,5-6,9,12-13,17,23,26-28H,4,18H2,(H,24,29)(H2,19,20,21)/t9-,12-,13-,17-/m1/s1 | | Definition date: | 2020-01-13 | | Last modified: | 2020-06-19 | | Release date: | 2020-06-24 | | Identifier: | 5'-{[(2-amino-3-hydroxybenzene-1-carbonyl)sulfamoyl]amino}-5'-deoxyadenosine |
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 | | QXP | | Name: | 5'-{[(benzenecarbonyl)sulfamoyl]amino}-5'-deoxyadenosine | | Formula: | C17 H20 N8 O6 S | | SMILES: | C4(C(CNS(NC(c1c(cccc1)N)=O)(=O)=O)OC(n3cnc2c(ncnc23)N)C4O)O | | InChi: | InChI=1S/C17H20N8O6S/c18-9-4-2-1-3-8(9)16(28)24-32(29,30)23-5-10-12(26)13(27)17(31-10)25-7-22-11-14(19)20-6-21-15(11)25/h1-4,6-7,10,12-13,17,23,26-27H,5,18H2,(H,24,28)(H2,19,20,21)/t10-,12-,13-,17-/m1/s1 | | Definition date: | 2020-01-13 | | Last modified: | 2020-06-19 | | Release date: | 2020-06-24 | | Identifier: | 5'-{[(2-aminobenzene-1-carbonyl)sulfamoyl]amino}-5'-deoxyadenosine |
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 | | R2V | | Name: | 5'-deoxy-5'-{[(3-hydroxybenzene-1-carbonyl)sulfamoyl]amino}adenosine | | Formula: | C17 H19 N7 O7 S | | SMILES: | n1(cnc2c(N)ncnc12)C3OC(C(O)C3O)CNS(NC(c4cccc(c4)O)=O)(=O)=O | | InChi: | InChI=1S/C17H19N7O7S/c18-14-11-15(20-6-19-14)24(7-21-11)17-13(27)12(26)10(31-17)5-22-32(29,30)23-16(28)8-2-1-3-9(25)4-8/h1-4,6-7,10,12-13,17,22,25-27H,5H2,(H,23,28)(H2,18,19,20)/t10-,12-,13-,17-/m1/s1 | | Definition date: | 2020-01-28 | | Last modified: | 2020-06-19 | | Release date: | 2020-06-24 | | Identifier: | 5'-deoxy-5'-{[(3-hydroxybenzene-1-carbonyl)sulfamoyl]amino}adenosine |
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 | | TRT | | Name: | FRAGMENT OF TRITON X-100 | | Formula: | C21 H36 O4 | | SMILES: | O(c1ccc(cc1)C(C)(C)CC(C)(C)C)CCOCCOCCOC | | InChi: | InChI=1S/C21H36O4/c1-20(2,3)17-21(4,5)18-7-9-19(10-8-18)25-16-15-24-14-13-23-12-11-22-6/h7-10H,11-17H2,1-6H3 | | Synonyms: | 1-{2-[2-(2-METHOXYETHOXY)ETHOXY]ETHOXY}-4-(1,1,3,3-TETRAMETHYLBUTYL)BENZENE | | Definition date: | 2003-06-27 | | Last modified: | 2020-06-17 | | Identifier: | 1-{2-[2-(2-methoxyethoxy)ethoxy]ethoxy}-4-(1,1,3,3-tetramethylbutyl)benzene |
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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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 | | 0IW | | Name: | Nalpha-[(4-methylpiperazin-1-yl)carbonyl]-N-[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-L-phenylalaninamide | | Formula: | C32 H40 N4 O4 S | | SMILES: | O=C(N1CCN(C)CC1)NC(C(=O)NC(CCc2ccccc2)CCS(=O)(=O)c3ccccc3)Cc4ccccc4 | | InChi: | InChI=1S/C32H40N4O4S/c1-35-20-22-36(23-21-35)32(38)34-30(25-27-13-7-3-8-14-27)31(37)33-28(18-17-26-11-5-2-6-12-26)19-24-41(39,40)29-15-9-4-10-16-29/h2-16,28,30H,17-25H2,1H3,(H,33,37)(H,34,38)/t28-,30-/m0/s1 | | Synonyms: | APC-3316, bound form | | Definition date: | 2008-09-14 | | Last modified: | 2020-06-17 | | Identifier: | Nalpha-[(4-methylpiperazin-1-yl)carbonyl]-N-[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-L-phenylalaninamide |
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 | | XT0 | | Name: | 2-[4-[(4-cyclopentyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]benzenecarbonitrile | | Formula: | C21 H20 N4 O2 | | SMILES: | Oc1cc(Cn2cc(nn2)C3CCCC3)ccc1Oc4ccccc4C#N | | InChi: | InChI=1S/C21H20N4O2/c22-12-17-7-3-4-8-20(17)27-21-10-9-15(11-19(21)26)13-25-14-18(23-24-25)16-5-1-2-6-16/h3-4,7-11,14,16,26H,1-2,5-6,13H2 | | Synonyms: | PT512 | | Definition date: | 2017-01-10 | | Last modified: | 2020-06-17 | | Release date: | 2017-02-15 | | Identifier: | 2-[4-[(4-cyclopentyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]benzenecarbonitrile |
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 | | YTZ | | Name: | 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide | | Formula: | C9 H9 N3 O2 S2 | | SMILES: | O=S(=O)(Nc1nccs1)c2ccc(N)cc2 | | InChi: | InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) | | Synonyms: | Sulfathiazole | | Definition date: | 2011-10-14 | | Last modified: | 2020-06-17 | | Identifier: | 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide |
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 | | UDR | | Name: | (E)-S-Methyl
5-(1-(3,7-Dimethyl-2-oxo-2,3-dihydrobenzo[d]oxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl)-2-methoxy-3-methy
lbenzothioate | | Formula: | C27 H29 N3 O5 S | | SMILES: | O=C(SC)c1c(OC)c(cc(c1)C(c3cc2c(OC(=O)N2C)c(c3)C)=C/CCCc4nnc(o4)C)C | | InChi: | InChI=1S/C27H29N3O5S/c1-15-11-18(13-21(24(15)33-5)26(31)36-6)20(9-7-8-10-23-29-28-17(3)34-23)19-12-16(2)25-22(14-19)30(4)27(32)35-25/h9,11-14H,7-8,10H2,1-6H3/b20-9+ | | Synonyms: | S-methyl
5-[(1E)-1-(3,7-dimethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-en-1-yl]-2-methox
y-3-methylbenzenecarbothioate | | Definition date: | 2009-08-25 | | Last modified: | 2020-06-17 | | Identifier: | S-methyl 5-[(1E)-1-(3,7-dimethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-en-1-yl]-2-methoxy-3-methylbenzenecarbothioate |
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 | | KLT | | Name: | 2-chloro-5-[(1S)-1-hydroxy-3-oxo-2H-isoindol-1-yl]benzenesulfonamide | | Formula: | C14 H11 Cl N2 O4 S | | SMILES: | O=S(=O)(N)c1c(Cl)ccc(c1)C2(O)c3ccccc3C(=O)N2 | | InChi: | InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)/t14-/m0/s1 | | Synonyms: | chlorthalidone | | Definition date: | 2008-11-11 | | Last modified: | 2020-06-17 | | Identifier: | 2-chloro-5-[(1S)-1-hydroxy-3-oxo-2,3-dihydro-1H-isoindol-1-yl]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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 | | 0R0 | | Name: | 2-hydroxybenzonitrile | | Formula: | C7 H5 N O | | SMILES: | N#Cc1ccccc1O | | InChi: | InChI=1S/C7H5NO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H | | Synonyms: | 2-Cyanophenol | | Definition date: | 2012-04-21 | | Last modified: | 2020-06-17 | | Release date: | 2012-08-31 | | Identifier: | 2-hydroxybenzonitrile |
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 | | U32 | | Name: | 4-[(5-ISOPROPYL-1,3-THIAZOL-2-YL)AMINO]BENZENESULFONAMIDE | | Formula: | C12 H15 N3 O2 S2 | | SMILES: | O=S(=O)(N)c2ccc(Nc1ncc(s1)C(C)C)cc2 | | InChi: | InChI=1S/C12H15N3O2S2/c1-8(2)11-7-14-12(18-11)15-9-3-5-10(6-4-9)19(13,16)17/h3-8H,1-2H3,(H,14,15)(H2,13,16,17) | | Synonyms: | PNU-230032 | | Definition date: | 2005-06-06 | | Last modified: | 2020-06-17 | | Identifier: | 4-{[5-(1-methylethyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide |
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 | | 75D | | Name: | 2,4,6-tri(propan-2-yl)benzenesulfonic acid | | Formula: | C15 H24 O3 S | | SMILES: | O=S(=O)(O)c1c(cc(cc1C(C)C)C(C)C)C(C)C | | InChi: | InChI=1S/C15H24O3S/c1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6/h7-11H,1-6H3,(H,16,17,18) | | Synonyms: | 2,4,6-triisopropylbenzenesulfonic acid | | Definition date: | 2013-12-13 | | Last modified: | 2020-06-17 | | Release date: | 2014-11-19 | | Identifier: | 2,4,6-tri(propan-2-yl)benzenesulfonic acid |
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 | | L01 | | Name: | 3-[({(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}AMINO)(HYDROXY)METHYL]-N,N-DIPROPYLBENZAMIDE | | Formula: | C32 H41 N3 O4 | | SMILES: | O=C(N(CCC)CCC)c1cccc(c1)C(=O)NC(Cc2ccccc2)C(O)CNCc3cc(OC)ccc3 | | InChi: | InChI=1S/C32H41N3O4/c1-4-17-35(18-5-2)32(38)27-15-10-14-26(21-27)31(37)34-29(20-24-11-7-6-8-12-24)30(36)23-33-22-25-13-9-16-28(19-25)39-3/h6-16,19,21,29-30,33,36H,4-5,17-18,20,22-23H2,1-3H3,(H,34,37)/t29-,30+/m0/s1 | | Synonyms: | HYDROXYETHYLAMINE BACE INHIBITOR | | Definition date: | 2006-10-19 | | Last modified: | 2020-06-17 | | Identifier: | N'-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-N,N-dipropylbenzene-1,3-dicarboxamide |
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