| AY3 | Name: | 4-[(~{E})-(2-oxidanylidene-1~{H}-indol-3-ylidene)methyl]benzoic acid | Formula: | C16 H11 N O3 | SMILES: | OC(=O)c1ccc(cc1)C=C2C(=O)Nc3ccccc23 | InChi: | InChI=1S/C16H11NO3/c18-15-13(12-3-1-2-4-14(12)17-15)9-10-5-7-11(8-6-10)16(19)20/h1-9H,(H,17,18)(H,19,20)/b13-9+ | Definition date: | 2021-12-06 | Last modified: | 2022-12-16 | Release date: | 2022-12-21 | Identifier: | 4-[(~{E})-(2-oxidanylidene-1~{H}-indol-3-ylidene)methyl]benzoic acid |
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| T6U | Name: | (2P)-6-bromo-3-hydroxy-2-(5-methyl-1,2,4-oxadiazol-3-yl)pyridin-4(1H)-one | Formula: | C8 H6 Br N3 O3 | SMILES: | OC1=C(NC(Br)=CC1=O)c1nc(C)on1 | InChi: | InChI=1S/C8H6BrN3O3/c1-3-10-8(12-15-3)6-7(14)4(13)2-5(9)11-6/h2,14H,1H3,(H,11,13) | Definition date: | 2022-07-19 | Last modified: | 2022-12-16 | Release date: | 2022-12-21 | Identifier: | (2P)-6-bromo-3-hydroxy-2-(5-methyl-1,2,4-oxadiazol-3-yl)pyridin-4(1H)-one |
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| R6O | Name: | 6-bromo-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carbonitrile | Formula: | C6 H3 Br N2 O2 | SMILES: | OC1=C(C#N)NC(Br)=CC1=O | InChi: | InChI=1S/C6H3BrN2O2/c7-5-1-4(10)6(11)3(2-8)9-5/h1,11H,(H,9,10) | Definition date: | 2022-06-21 | Last modified: | 2022-12-16 | Release date: | 2022-12-21 | Identifier: | 6-bromo-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carbonitrile |
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| QEO | Name: | 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-7-beta-D-ribofuranosyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one | Formula: | C17 H23 N5 O7 | SMILES: | OC1C=CC(NCc2cn(c3N=C(N)NC(=O)c32)C2OC(CO)C(O)C2O)C1O | InChi: | InChI=1S/C17H23N5O7/c18-17-20-14-10(15(28)21-17)6(3-19-7-1-2-8(24)11(7)25)4-22(14)16-13(27)12(26)9(5-23)29-16/h1-2,4,7-9,11-13,16,19,23-27H,3,5H2,(H3,18,20,21,28)/t7-,8-,9+,11+,12+,13+,16+/m0/s1 | Definition date: | 2022-02-22 | Last modified: | 2022-12-16 | Release date: | 2022-12-21 | Identifier: | 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-7-beta-D-ribofuranosyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one |
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| R6X | Name: | 6-bromo-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid | Formula: | C6 H4 Br N O4 | SMILES: | OC1=C(NC(Br)=CC1=O)C(=O)O | InChi: | InChI=1S/C6H4BrNO4/c7-3-1-2(9)5(10)4(8-3)6(11)12/h1,10H,(H,8,9)(H,11,12) | Definition date: | 2022-06-21 | Last modified: | 2022-12-16 | Release date: | 2022-12-21 | Identifier: | 6-bromo-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid |
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| R7C | Name: | (2M)-6-bromo-3-hydroxy-2-(1H-tetrazol-5-yl)pyridin-4(1H)-one | Formula: | C6 H4 Br N5 O2 | SMILES: | OC1=C(NC(Br)=CC1=O)c1nnn[NH]1 | InChi: | InChI=1S/C6H4BrN5O2/c7-3-1-2(13)5(14)4(8-3)6-9-11-12-10-6/h1,14H,(H,8,13)(H,9,10,11,12) | Definition date: | 2022-06-21 | Last modified: | 2022-12-16 | Release date: | 2022-12-21 | Identifier: | (2M)-6-bromo-3-hydroxy-2-(1H-tetrazol-5-yl)pyridin-4(1H)-one |
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| Q3O | Name: | 3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid | Formula: | C6 H5 N O4 | SMILES: | OC1=C(NC=CC1=O)C(=O)O | InChi: | InChI=1S/C6H5NO4/c8-3-1-2-7-4(5(3)9)6(10)11/h1-2,9H,(H,7,8)(H,10,11) | Definition date: | 2022-06-01 | Last modified: | 2022-12-16 | Release date: | 2022-12-21 | Identifier: | 3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid |
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| JYR | Name: | methyl 3-oxidanyl-5-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]-1-benzothiophene-2-carboxylate | Formula: | C10 H7 N O5 S | SMILES: | COC(=O)c1sc2ccc(cc2c1O)[N+]([O-])=O | InChi: | InChI=1S/C10H7NO5S/c1-16-10(13)9-8(12)6-4-5(11(14)15)2-3-7(6)17-9/h2-4,12H,1H3 | Definition date: | 2022-09-02 | Last modified: | 2022-12-16 | Release date: | 2022-12-21 | Identifier: | methyl 5-nitro-3-oxidanyl-1-benzothiophene-2-carboxylate |
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| O2U | Name: | [(3S)-1-hydroxy-2,5-dioxopyrrolidin-3-yl]acetic acid | Formula: | C6 H7 N O5 | SMILES: | O=C1C(CC(=O)O)CC(=O)N1O | InChi: | InChI=1S/C6H7NO5/c8-4-1-3(2-5(9)10)6(11)7(4)12/h3,12H,1-2H2,(H,9,10)/t3-/m0/s1 | Definition date: | 2022-04-19 | Last modified: | 2022-12-16 | Release date: | 2022-12-21 | Identifier: | [(3S)-1-hydroxy-2,5-dioxopyrrolidin-3-yl]acetic acid |
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| PJN | Name: | (2~{R})-1-(2-hydroxyphenyl)-2-(4-nitrophenyl)-4-oxidanyl-3-(phenylcarbonyl)-2~{H}-pyrrol-5-one | Formula: | C23 H16 N2 O6 | SMILES: | Oc1ccccc1N2[CH](c3ccc(cc3)[N](=O)=O)C(=C(O)C2=O)C(=O)c4ccccc4 | InChi: | InChI=1S/C23H16N2O6/c26-18-9-5-4-8-17(18)24-20(14-10-12-16(13-11-14)25(30)31)19(22(28)23(24)29)21(27)15-6-2-1-3-7-15/h1-13,20,26,28H/t20-/m1/s1 | Definition date: | 2020-04-22 | Last modified: | 2022-12-16 | Release date: | 2022-12-21 | Identifier: | (2~{R})-1-(2-hydroxyphenyl)-2-(4-nitrophenyl)-4-oxidanyl-3-(phenylcarbonyl)-2~{H}-pyrrol-5-one |
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| CI8 | Name: | 2-[2-[[5-[3-[bis(2-hydroxyethyl)-methyl-$l^{4}-azanyl]propoxy]-6-methoxy-1,3-benzothiazol-2-yl]methylcarbamoyl]-5,6-bis(fluoranyl)-1,3-dihydroinden-2-yl]ethanoic acid | Formula: | C29 H36 F2 N3 O7 S | SMILES: | COc1cc2sc(CNC(=O)C3(CC(O)=O)Cc4cc(F)c(F)cc4C3)nc2cc1OCCC[N+](C)(CCO)CCO | InChi: | InChI=1S/C29H35F2N3O7S/c1-34(5-7-35,6-8-36)4-3-9-41-24-12-22-25(13-23(24)40-2)42-26(33-22)17-32-28(39)29(16-27(37)38)14-18-10-20(30)21(31)11-19(18)15-29/h10-13,35-36H,3-9,14-17H2,1-2H3,(H-,32,37,38,39)/p+1 | Definition date: | 2021-12-14 | Last modified: | 2022-12-16 | Release date: | 2022-12-21 | Identifier: | 3-[[2-[[[5,6-bis(fluoranyl)-2-(2-hydroxy-2-oxoethyl)-1,3-dihydroinden-2-yl]carbonylamino]methyl]-6-methoxy-1,3-benzothiazol-5-yl]oxy]propyl-bis(2-hydroxyethyl)-methyl-azanium |
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| GC0 | Name: | (3S,4S)-4-(3-{5-carbamoyl-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-methoxy-1H-benzimidazol-1-yl}propyl)-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-4,5-dihydroimidazo[1,5,4-de][1,4]benzoxazine-8-carboxamide | Formula: | C36 H40 N12 O6 | SMILES: | Cc1cc(n(CC)n1)C(=O)Nc1nc2cc(cc(OC)c2n1CCCC1COc2cc(cc3nc(NC(=O)c4cc(C)nn4CC)n1c23)C(N)=O)C(N)=O | InChi: | InChI=1S/C36H40N12O6/c1-6-46-25(11-18(3)43-46)33(51)41-35-39-23-13-20(31(37)49)15-27(53-5)29(23)45(35)10-8-9-22-17-54-28-16-21(32(38)50)14-24-30(28)48(22)36(40-24)42-34(52)26-12-19(4)44-47(26)7-2/h11-16,22H,6-10,17H2,1-5H3,(H2,37,49)(H2,38,50)(H,39,41,51)(H,40,42,52)/t22-/m0/s1 | Definition date: | 2021-12-20 | Last modified: | 2022-12-16 | Release date: | 2022-12-21 | Identifier: | (3S,4S)-4-(3-{5-carbamoyl-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-methoxy-1H-benzimidazol-1-yl}propyl)-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-4,5-dihydroimidazo[1,5,4-de][1,4]benzoxazine-8-carboxamide |
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| GD2 | Name: | (3S,4S)-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-4-(prop-2-en-1-yl)-4,5-dihydroimidazo[1,5,4-de][1,4]benzoxazine-8-carboxamide | Formula: | C20 H22 N6 O3 | SMILES: | Cc1cc(n(CC)n1)C(=O)Nc1nc2cc(cc3OCC(CC=C)n1c32)C(N)=O | InChi: | InChI=1S/C20H22N6O3/c1-4-6-13-10-29-16-9-12(18(21)27)8-14-17(16)26(13)20(22-14)23-19(28)15-7-11(3)24-25(15)5-2/h4,7-9,13H,1,5-6,10H2,2-3H3,(H2,21,27)(H,22,23,28)/t13-/m0/s1 | Definition date: | 2021-12-20 | Last modified: | 2022-12-16 | Release date: | 2022-12-21 | Identifier: | (3S,4S)-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-4-(prop-2-en-1-yl)-4,5-dihydroimidazo[1,5,4-de][1,4]benzoxazine-8-carboxamide |
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| GID | Name: | 5-nitro-1H-indole-2-carboxylic acid | Formula: | C9 H6 N2 O4 | SMILES: | O=N(=O)c1cc2cc([NH]c2cc1)C(=O)O | InChi: | InChI=1S/C9H6N2O4/c12-9(13)8-4-5-3-6(11(14)15)1-2-7(5)10-8/h1-4,10H,(H,12,13) | Definition date: | 2022-01-14 | Last modified: | 2022-12-16 | Release date: | 2022-12-21 | Identifier: | 5-nitro-1H-indole-2-carboxylic acid |
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| HZO | Name: | 2,2-dimethyl-1,3-dihydrobenzo[a]phenanthridin-4-one | Formula: | C19 H17 N O | SMILES: | CC1(C)CC(=O)c2cnc3ccc4ccccc4c3c2C1 | InChi: | InChI=1S/C19H17NO/c1-19(2)9-14-15(17(21)10-19)11-20-16-8-7-12-5-3-4-6-13(12)18(14)16/h3-8,11H,9-10H2,1-2H3 | Definition date: | 2021-03-05 | Last modified: | 2022-12-16 | Release date: | 2022-12-21 | Identifier: | 2,2-dimethyl-1,3-dihydrobenzo[a]phenanthridin-4-one |
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| I8T | Name: | (2S)-2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]-3-(4-hydroxyphenyl)propanoic acid | Formula: | C16 H14 N6 O5 | SMILES: | NC1=Nc2nc(cnc2C(=O)N1)C(=O)N[CH](Cc3ccc(O)cc3)C(O)=O | InChi: | InChI=1S/C16H14N6O5/c17-16-21-12-11(14(25)22-16)18-6-10(19-12)13(24)20-9(15(26)27)5-7-1-3-8(23)4-2-7/h1-4,6,9,23H,5H2,(H,20,24)(H,26,27)(H3,17,19,21,22,25)/t9-/m0/s1 | Synonyms: | (2-amino-4-oxo-3,4-dihydropteridine-7-carbonyl)-L-tyrosine | Definition date: | 2022-06-16 | Last modified: | 2022-12-16 | Release date: | 2022-12-21 | Identifier: | (2~{S})-2-[(2-azanyl-4-oxidanylidene-3~{H}-pteridin-7-yl)carbonylamino]-3-(4-hydroxyphenyl)propanoic acid |
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| I9P | Name: | (2R)-2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]-3-(4-hydroxyphenyl)propanoic acid | Formula: | C16 H14 N6 O5 | SMILES: | NC1=Nc2nc(cnc2C(=O)N1)C(=O)N[CH](Cc3ccc(O)cc3)C(O)=O | InChi: | InChI=1S/C16H14N6O5/c17-16-21-12-11(14(25)22-16)18-6-10(19-12)13(24)20-9(15(26)27)5-7-1-3-8(23)4-2-7/h1-4,6,9,23H,5H2,(H,20,24)(H,26,27)(H3,17,19,21,22,25)/t9-/m1/s1 | Synonyms: | (2-amino-4-oxo-3,4-dihydropteridine-7-carbonyl)-D-tyrosine | Definition date: | 2022-06-17 | Last modified: | 2022-12-16 | Release date: | 2022-12-21 | Identifier: | (2~{R})-2-[(2-azanyl-4-oxidanylidene-3~{H}-pteridin-7-yl)carbonylamino]-3-(4-hydroxyphenyl)propanoic acid |
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| IEK | Name: | (2S)-2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]-3-phenyl-propanoic acid | Formula: | C16 H14 N6 O4 | SMILES: | NC1=Nc2nc(cnc2C(=O)N1)C(=O)N[CH](Cc3ccccc3)C(O)=O | InChi: | InChI=1S/C16H14N6O4/c17-16-21-12-11(14(24)22-16)18-7-10(19-12)13(23)20-9(15(25)26)6-8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,20,23)(H,25,26)(H3,17,19,21,22,24)/t9-/m0/s1 | Synonyms: | (2-amino-4-oxo-3,4-dihydropteridine-7-carbonyl)-D-tyrosine | Definition date: | 2022-06-28 | Last modified: | 2022-12-16 | Release date: | 2022-12-21 | Identifier: | (2~{S})-2-[(2-azanyl-4-oxidanylidene-3~{H}-pteridin-7-yl)carbonylamino]-3-phenyl-propanoic acid |
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| IEW | Name: | (2R)-2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]-3-phenyl-propanoic acid | Formula: | C16 H14 N6 O4 | SMILES: | NC1=Nc2nc(cnc2C(=O)N1)C(=O)NC(Cc3ccccc3)C(O)=O | InChi: | InChI=1S/C16H14N6O4/c17-16-21-12-11(14(24)22-16)18-7-10(19-12)13(23)20-9(15(25)26)6-8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,20,23)(H,25,26)(H3,17,19,21,22,24) | Synonyms: | (2-amino-4-oxo-3,4-dihydropteridine-7-carbonyl)-D-phenylalanine | Definition date: | 2022-06-28 | Last modified: | 2022-12-16 | Release date: | 2022-12-21 | Identifier: | (2~{R})-2-[(2-azanyl-4-oxidanylidene-3~{H}-pteridin-7-yl)carbonylamino]-3-phenyl-propanoic acid |
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| IEZ | Name: | (2S)-2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]-3-(4-fluorophenyl)propanoic acid | Formula: | C16 H13 F N6 O4 | SMILES: | NC1=Nc2nc(cnc2C(=O)N1)C(=O)N[CH](Cc3ccc(F)cc3)C(O)=O | InChi: | InChI=1S/C16H13FN6O4/c17-8-3-1-7(2-4-8)5-9(15(26)27)21-13(24)10-6-19-11-12(20-10)22-16(18)23-14(11)25/h1-4,6,9H,5H2,(H,21,24)(H,26,27)(H3,18,20,22,23,25)/t9-/m0/s1 | Synonyms: | (S)-2-(2-amino-4-oxo-3,4-dihydropteridine-7-carboxamido)-3-(4-fluorophenyl)propanoic acid | Definition date: | 2022-06-28 | Last modified: | 2022-12-16 | Release date: | 2022-12-21 | Identifier: | (2~{S})-2-[(2-azanyl-4-oxidanylidene-3~{H}-pteridin-7-yl)carbonylamino]-3-(4-fluorophenyl)propanoic acid |
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| IF4 | Name: | (2S)-2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]-2-phenyl-ethanoic acid | Formula: | C15 H12 N6 O4 | SMILES: | NC1=Nc2nc(cnc2C(=O)N1)C(=O)N[CH](C(O)=O)c3ccccc3 | InChi: | InChI=1S/C15H12N6O4/c16-15-20-11-10(13(23)21-15)17-6-8(18-11)12(22)19-9(14(24)25)7-4-2-1-3-5-7/h1-6,9H,(H,19,22)(H,24,25)(H3,16,18,20,21,23)/t9-/m0/s1 | Synonyms: | (S)-2-(2-amino-4-oxo-3,4-dihydropteridine-7-carboxamido)-2-phenylacetic acid | Definition date: | 2022-06-28 | Last modified: | 2022-12-16 | Release date: | 2022-12-21 | Identifier: | (2~{S})-2-[(2-azanyl-4-oxidanylidene-3~{H}-pteridin-7-yl)carbonylamino]-2-phenyl-ethanoic acid |
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| IFH | Name: | (2R)-2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]-2-phenyl-ethanoic acid | Formula: | C15 H12 N6 O4 | SMILES: | NC1=Nc2nc(cnc2C(=O)N1)C(=O)NC(C(O)=O)c3ccccc3 | InChi: | InChI=1S/C15H12N6O4/c16-15-20-11-10(13(23)21-15)17-6-8(18-11)12(22)19-9(14(24)25)7-4-2-1-3-5-7/h1-6,9H,(H,19,22)(H,24,25)(H3,16,18,20,21,23) | Synonyms: | (R)-2-(2-amino-4-oxo-3,4-dihydropteridine-7-carboxamido)-2-phenylacetic acid | Definition date: | 2022-06-28 | Last modified: | 2022-12-16 | Release date: | 2022-12-21 | Identifier: | (2~{R})-2-[(2-azanyl-4-oxidanylidene-3~{H}-pteridin-7-yl)carbonylamino]-2-phenyl-ethanoic acid |
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| IFQ | Name: | (2S)-2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]-4-phenyl-butanoic acid | Formula: | C17 H16 N6 O4 | SMILES: | NC1=Nc2nc(cnc2C(=O)N1)C(=O)N[CH](CCc3ccccc3)C(O)=O | InChi: | InChI=1S/C17H16N6O4/c18-17-22-13-12(15(25)23-17)19-8-11(20-13)14(24)21-10(16(26)27)7-6-9-4-2-1-3-5-9/h1-5,8,10H,6-7H2,(H,21,24)(H,26,27)(H3,18,20,22,23,25)/t10-/m0/s1 | Synonyms: | (S)-2-(2-amino-4-oxo-3,4-dihydropteridine-7-carboxamido)-4-phenylbutanoic acid | Definition date: | 2022-06-28 | Last modified: | 2022-12-16 | Release date: | 2022-12-21 | Identifier: | (2~{S})-2-[(2-azanyl-4-oxidanylidene-3~{H}-pteridin-7-yl)carbonylamino]-4-phenyl-butanoic acid |
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| IFX | Name: | 2-azanyl-4-oxidanylidene-N-[(2S)-1-oxidanyl-3-phenyl-propan-2-yl]-3H-pteridine-7-carboxamide | Formula: | C16 H16 N6 O3 | SMILES: | NC1=Nc2nc(cnc2C(=O)N1)C(=O)N[CH](CO)Cc3ccccc3 | InChi: | InChI=1S/C16H16N6O3/c17-16-21-13-12(15(25)22-16)18-7-11(20-13)14(24)19-10(8-23)6-9-4-2-1-3-5-9/h1-5,7,10,23H,6,8H2,(H,19,24)(H3,17,20,21,22,25)/t10-/m0/s1 | Synonyms: | (S)-2-amino-N-(1-hydroxy-3-phenylpropan-2-yl)-4-oxo-3,4-dihydropteridine-7-carboxamide | Definition date: | 2022-06-28 | Last modified: | 2022-12-16 | Release date: | 2022-12-21 | Identifier: | 2-azanyl-4-oxidanylidene-~{N}-[(2~{S})-1-oxidanyl-3-phenyl-propan-2-yl]-3~{H}-pteridine-7-carboxamide |
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| 7VK | Name: | 2-[[4-[4-[(2-carboxyphenyl)carbamoyl]phenoxy]phenyl]carbonylamino]benzoic acid | Formula: | C28 H20 N2 O7 | SMILES: | OC(=O)c1ccccc1NC(=O)c2ccc(Oc3ccc(cc3)C(=O)Nc4ccccc4C(O)=O)cc2 | InChi: | InChI=1S/C28H20N2O7/c31-25(29-23-7-3-1-5-21(23)27(33)34)17-9-13-19(14-10-17)37-20-15-11-18(12-16-20)26(32)30-24-8-4-2-6-22(24)28(35)36/h1-16H,(H,29,31)(H,30,32)(H,33,34)(H,35,36) | Definition date: | 2021-09-09 | Last modified: | 2022-12-16 | Release date: | 2022-12-21 | Identifier: | 2-[[4-[4-[(2-carboxyphenyl)carbamoyl]phenoxy]phenyl]carbonylamino]benzoic acid |
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