| NEF | Name: | Nitrocefin - open form | Formula: | C21 H18 N4 O9 S2 | SMILES: | OC(=O)[CH](NC(=O)Cc1sccc1)[CH]2NC(=C(CS2)C=Cc3ccc(cc3[N+]([O-])=O)[N+]([O-])=O)C(O)=O | InChi: | InChI=1S/C21H18N4O9S2/c26-16(9-14-2-1-7-35-14)22-18(21(29)30)19-23-17(20(27)28)12(10-36-19)4-3-11-5-6-13(24(31)32)8-15(11)25(33)34/h1-8,18-19,23H,9-10H2,(H,22,26)(H,27,28)(H,29,30)/b4-3+/t18-,19+/m0/s1 | Synonyms: | (2R)-5-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-[(1R)-2-oxidanyl-2-oxidanylidene-1-(2-thiophen-2-ylethanoylamino)ethyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid | Definition date: | 2018-09-26 | Last modified: | 2024-09-27 | Release date: | 2019-10-23 | Identifier: | (2~{R})-5-[(~{E})-2-(2,4-dinitrophenyl)ethenyl]-2-[(1~{R})-2-oxidanyl-2-oxidanylidene-1-(2-thiophen-2-ylethanoylamino)ethyl]-3,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid |
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| 7GB | Name: | 6-azanyl-9-[(3~{R})-1-[(~{E})-but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one | Formula: | C25 H24 N6 O3 | SMILES: | CC=CC(=O)N1CC[CH](C1)N2C(=O)N(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25 | InChi: | InChI=1S/C25H24N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h2-12,16,18H,13-15H2,1H3,(H2,26,27,28)/b6-2+/t18-/m1/s1 | Definition date: | 2016-10-19 | Last modified: | 2024-09-27 | Release date: | 2017-05-24 | Identifier: | 6-azanyl-9-[(3~{R})-1-[(~{E})-but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one |
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| 7K8 | Name: | [(2~{R},3~{S},5~{R})-5-[(4~{E})-4-hydroxyimino-2-oxidanylidene-1,3-diazinan-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate | Formula: | C9 H16 N3 O8 P | SMILES: | ON=C1CCN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N1 | InChi: | InChI=1S/C9H16N3O8P/c13-5-3-8(20-6(5)4-19-21(16,17)18)12-2-1-7(11-15)10-9(12)14/h5-6,8,13,15H,1-4H2,(H,10,11,14)(H2,16,17,18)/t5-,6+,8+/m0/s1 | Definition date: | 2016-11-03 | Last modified: | 2024-09-27 | Release date: | 2017-12-20 | Identifier: | [(2~{R},3~{S},5~{R})-5-[(4~{E})-4-hydroxyimino-2-oxidanylidene-1,3-diazinan-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
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| 7R0 | Name: | 2-[(4E)-2-[(1S)-1-azanyl-2-(1H-imidazol-4-yl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid | Formula: | C17 H17 N5 O4 | SMILES: | N[CH](Cc1c[nH]cn1)C2=NC(=Cc3ccc(O)cc3)C(=O)N2CC(O)=O | InChi: | InChI=1S/C17H17N5O4/c18-13(6-11-7-19-9-20-11)16-21-14(17(26)22(16)8-15(24)25)5-10-1-3-12(23)4-2-10/h1-5,7,9,13,23H,6,8,18H2,(H,19,20)(H,24,25)/b14-5+/t13-/m0/s1 | Synonyms: | CHROMOPHORE (HIS-TYR-GLY) | Definition date: | 2021-08-21 | Last modified: | 2024-09-27 | Release date: | 2021-09-01 | Identifier: | 2-[(4~{E})-2-[(1~{S})-1-azanyl-2-(1~{H}-imidazol-4-yl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid |
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| 7R6 | Name: | 2-[(4E)-4-[(4-hydroxyphenyl)methylidene]-2-[(E)-2-(1H-imidazol-4-yl)ethenyl]-5-oxidanylidene-imidazol-1-yl]ethanoic acid | Formula: | C17 H14 N4 O4 | SMILES: | OC(=O)CN1C(=O)C(=Cc2ccc(O)cc2)N=C1C=Cc3c[nH]cn3 | InChi: | InChI=1S/C17H14N4O4/c22-13-4-1-11(2-5-13)7-14-17(25)21(9-16(23)24)15(20-14)6-3-12-8-18-10-19-12/h1-8,10,22H,9H2,(H,18,19)(H,23,24)/b6-3+,14-7+ | Synonyms: | RED CHROMOPHORE (HIS, TYR, GLY) | Definition date: | 2021-08-21 | Last modified: | 2024-09-27 | Release date: | 2021-09-01 | Identifier: | 2-[(4~{E})-4-[(4-hydroxyphenyl)methylidene]-2-[(~{E})-2-(1~{H}-imidazol-4-yl)ethenyl]-5-oxidanylidene-imidazol-1-yl]ethanoic acid |
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| 89N | Name: | (2E)-but-2-ene-1,4-diol | Formula: | C4 H8 O2 | SMILES: | OCC=CCO | InChi: | InChI=1S/C4H8O2/c5-3-1-2-4-6/h1-2,5-6H,3-4H2/b2-1+ | Definition date: | 2021-09-14 | Last modified: | 2024-09-27 | Release date: | 2021-11-03 | Identifier: | (2E)-but-2-ene-1,4-diol |
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| 8BB | Name: | trans-4-{[(E)-1-amino-2-sulfanylethenyl]carbamoyl}cyclohexanecarboxylic acid | Formula: | C10 H16 N2 O3 S | SMILES: | O=C(O)C1CCC(C(=O)NC(=CS)N)CC1 | InChi: | InChI=1S/C10H16N2O3S/c11-8(5-16)12-9(13)6-1-3-7(4-2-6)10(14)15/h5-7,16H,1-4,11H2,(H,12,13)(H,14,15)/b8-5+/t6-,7- | Definition date: | 2012-01-04 | Last modified: | 2024-09-27 | Identifier: | trans-4-{[(E)-1-amino-2-sulfanylethenyl]carbamoyl}cyclohexanecarboxylic acid |
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| 8I4 | Name: | (2R,3S,5R,6R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexane-1-carboxylic acid | Formula: | C7 H12 O7 | SMILES: | O[CH]1[CH](O)[CH](O)[CH]([CH](O)[CH]1O)C(O)=O | InChi: | InChI=1S/C7H12O7/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h1-6,8-12H,(H,13,14)/t1-,2-,3?,4+,5+,6-/m1/s1 | Synonyms: | (2R)-5-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-[(1R)-2-oxidanyl-2-oxidanylidene-1-(2-thiophen-2-ylethanoylamino)ethyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid | Definition date: | 2021-09-16 | Last modified: | 2024-09-27 | Release date: | 2022-08-03 | Identifier: | (2~{R},3~{S},5~{S},6~{S})-2,3,4,5,6-pentakis(oxidanyl)cyclohexane-1-carboxylic acid |
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| O4Q | Name: | (~{E})-4-chloranyl-3-methyl-but-3-enal | Formula: | C5 H7 Cl O2 | SMILES: | CC(CC(O)=O)=CCl | InChi: | InChI=1S/C5H7ClO2/c1-4(3-6)2-5(7)8/h3H,2H2,1H3,(H,7,8)/b4-3+ | Definition date: | 2020-01-31 | Last modified: | 2024-09-27 | Release date: | 2020-03-04 | Identifier: | (~{E})-4-chloranyl-3-methyl-but-3-enoic acid |
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| A93 | Name: | 4-fluorophenyl 3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoate | Formula: | C23 H19 F O3 | SMILES: | Fc3ccc(OC(=O)c1cccc(c1)C=Cc2cc(c(O)c(c2)C)C)cc3 | InChi: | InChI=1S/C23H19FO3/c1-15-12-18(13-16(2)22(15)25)7-6-17-4-3-5-19(14-17)23(26)27-21-10-8-20(24)9-11-21/h3-14,25H,1-2H3/b7-6+ | Synonyms: | (E)-4-fluorophenyl 3-(4-hydroxy-3,5-dimethylstyryl)benzoate | Definition date: | 2009-06-26 | Last modified: | 2024-09-27 | Identifier: | 4-fluorophenyl 3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoate |
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| A9C | Name: | N-{[3-({[(1S,2R)-2-{[(2E)-2-cyano-4,4-dimethylpent-2-enoyl]amino}cyclopentyl]oxy}methyl)phenyl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]benzamide | Formula: | C34 H45 N5 O3 | SMILES: | C1CN(C)CCN1Cc2ccc(cc2)C(=O)NCc3cc(ccc3)COC4CCCC4NC(=O)C(=CC(C)(C)C)C#N | InChi: | InChI=1S/C34H45N5O3/c1-34(2,3)20-29(21-35)33(41)37-30-9-6-10-31(30)42-24-27-8-5-7-26(19-27)22-36-32(40)28-13-11-25(12-14-28)23-39-17-15-38(4)16-18-39/h5,7-8,11-14,19-20,30-31H,6,9-10,15-18,22-24H2,1-4H3,(H,36,40)(H,37,41)/t30-,31+/m1/s1 | Definition date: | 2018-10-24 | Last modified: | 2024-09-27 | Release date: | 2019-10-16 | Identifier: | N-{[3-({[(1S,2R)-2-{[(2E)-2-cyano-4,4-dimethylpent-2-enoyl]amino}cyclopentyl]oxy}methyl)phenyl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]benzamide |
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| A9F | Name: | N-{[3-({[(1R,2S)-2-{[(2E)-2-cyano-4,4-dimethylpent-2-enoyl]amino}cyclopentyl]oxy}methyl)phenyl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]benzamide | Formula: | C34 H45 N5 O3 | SMILES: | C1CN(C)CCN1Cc2ccc(cc2)C(=O)NCc3cc(ccc3)COC4C(CCC4)NC(=O)C(=CC(C)(C)C)C#N | InChi: | InChI=1S/C34H45N5O3/c1-34(2,3)20-29(21-35)33(41)37-30-9-6-10-31(30)42-24-27-8-5-7-26(19-27)22-36-32(40)28-13-11-25(12-14-28)23-39-17-15-38(4)16-18-39/h5,7-8,11-14,19-20,30-31H,6,9-10,15-18,22-24H2,1-4H3,(H,36,40)(H,37,41)/t30-,31+/m0/s1 | Definition date: | 2018-10-24 | Last modified: | 2024-09-27 | Release date: | 2019-10-16 | Identifier: | N-{[3-({[(1R,2S)-2-{[(2E)-2-cyano-4,4-dimethylpent-2-enoyl]amino}cyclopentyl]oxy}methyl)phenyl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]benzamide |
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| OBS | Name: | (Z)-N^6-[(4S,5R)-5-(2-CARBOXYETHYL)-4-(CARBOXYMETHYL)-1-HYDROXYDIHYDRO-2H-THIOPYRANIUM-3(4H)-YLIDENE]-L-LYSINE | Formula: | C16 H26 N2 O7 S | SMILES: | O=S1C/C(=N/CCCCC(C(=O)O)N)C(C(CCC(=O)O)C1)CC(=O)O | InChi: | InChI=1S/C16H26N2O7S/c17-12(16(23)24)3-1-2-6-18-13-9-26(25)8-10(4-5-14(19)20)11(13)7-15(21)22/h10-12H,1-9,17H2,(H,19,20)(H,21,22)(H,23,24)/b18-13-/t10-,11-,12+,26+/m1/s1 | Synonyms: | 2-AMINO-6-[5-(2-CARBOXY-ETHYL)-4-CARBOXYMETHYL-1-OXO-TETRAHYDRO-1LAMBDA4-THIOPYRAN-3-YLIDENEAMINO]-HEXANOIC ACID | Definition date: | 2005-09-11 | Last modified: | 2024-09-27 | Identifier: | (E)-N~6~-[(1S,4R,5S)-5-(2-carboxyethyl)-4-(carboxymethyl)-1-oxidodihydro-2H-thiopyran-3(4H)-ylidene]-L-lysine |
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| OFH | Name: | (4R)-4-[(2-chloro-4-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}phenyl)sulfonyl]-N-{1-[(E)-iminomethyl]cyclopropyl}-1-{[1-(trifluoromethyl)cyclopropyl]carbonyl}-L-prolinamide | Formula: | C23 H24 Cl F6 N3 O5 S | SMILES: | O=S(=O)(c1ccc(OC(C)C(F)(F)F)cc1Cl)C4CC(C(=O)NC2(C=[N@H])CC2)N(C(=O)C3(C(F)(F)F)CC3)C4 | InChi: | InChI=1S/C23H24ClF6N3O5S/c1-12(22(25,26)27)38-13-2-3-17(15(24)8-13)39(36,37)14-9-16(18(34)32-20(11-31)4-5-20)33(10-14)19(35)21(6-7-21)23(28,29)30/h2-3,8,11-12,14,16,31H,4-7,9-10H2,1H3,(H,32,34)/b31-11+/t12-,14+,16-/m0/s1 | Definition date: | 2013-05-28 | Last modified: | 2024-09-27 | Release date: | 2014-06-11 | Identifier: | (4R)-4-[(2-chloro-4-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}phenyl)sulfonyl]-N-{1-[(E)-iminomethyl]cyclopropyl}-1-{[1-(trifluoromethyl)cyclopropyl]carbonyl}-L-prolinamide |
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| AJ3 | Name: | 3-(PROP-2-ENE-1-SULFINYL)-PROPENE-1-THIOL | Formula: | C6 H10 O S2 | SMILES: | O=S(CC=C)CC=CS | InChi: | InChI=1S/C6H10OS2/c1-2-5-9(7)6-3-4-8/h2-4,8H,1,5-6H2/b4-3+/t9-/m1/s1 | Definition date: | 1999-07-08 | Last modified: | 2024-09-27 | Identifier: | (1E)-3-[(R)-prop-2-en-1-ylsulfinyl]prop-1-ene-1-thiol |
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| 2LJ | Name: | 1-deoxy-1-({2,6-dioxo-5-[(E)-propylideneamino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol | Formula: | C12 H20 N4 O6 | SMILES: | C1(=O)NC(NC(=C1N=CCC)NCC(O)C(O)C(O)CO)=O | InChi: | InChI=1S/C12H20N4O6/c1-2-3-13-8-10(15-12(22)16-11(8)21)14-4-6(18)9(20)7(19)5-17/h3,6-7,9,17-20H,2,4-5H2,1H3,(H3,14,15,16,21,22)/b13-3+/t6-,7+,9-/m0/s1 | Synonyms: | 5-(2-oxopropylideneamino)-6-D-ribitylaminouracil | Definition date: | 2013-11-27 | Last modified: | 2024-09-27 | Release date: | 2014-04-16 | Identifier: | 1-deoxy-1-({2,6-dioxo-5-[(E)-propylideneamino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol |
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| 2R1 | Name: | (2E)-2-amino-4-hydroxy-3-[(2R)-oxiran-2-yl]but-2-enoic acid | Formula: | C6 H9 N O4 | SMILES: | O=C(O)/C(N)=C(/CO)C1OC1 | InChi: | InChI=1S/C6H9NO4/c7-5(6(9)10)3(1-8)4-2-11-4/h4,8H,1-2,7H2,(H,9,10)/b5-3+/t4-/m0/s1 | Definition date: | 2014-01-10 | Last modified: | 2024-09-27 | Release date: | 2014-04-02 | Identifier: | (2E)-2-amino-4-hydroxy-3-[(2R)-oxiran-2-yl]but-2-enoic acid |
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| OOL | Name: | (E)-1-(4,6-dimethoxypyrimidin-2-yl)methanimine | Formula: | C7 H9 N3 O2 | SMILES: | N=Cc1nc(OC)cc(OC)n1 | InChi: | InChI=1S/C7H9N3O2/c1-11-6-3-7(12-2)10-5(4-8)9-6/h3-4,8H,1-2H3/b8-4+ | Definition date: | 2023-08-17 | Last modified: | 2024-09-27 | Release date: | 2023-11-08 | Identifier: | (E)-1-(4,6-dimethoxypyrimidin-2-yl)methanimine |
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| 2UQ | Name: | N-benzyl-2-[(Z)-iminomethyl]pyrimidine-5-carboxamide | Formula: | C13 H12 N4 O | SMILES: | O=C(c1cnc(nc1)C=[N@H])NCc2ccccc2 | InChi: | InChI=1S/C13H12N4O/c14-6-12-15-8-11(9-16-12)13(18)17-7-10-4-2-1-3-5-10/h1-6,8-9,14H,7H2,(H,17,18)/b14-6+ | Definition date: | 2014-05-08 | Last modified: | 2024-09-27 | Release date: | 2014-09-10 | Identifier: | N-benzyl-2-[(E)-iminomethyl]pyrimidine-5-carboxamide |
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| OYD | Name: | 6-[(5-hydroxypentyl)amino]-5-[(E)-propylideneamino]pyrimidine-2,4(1H,3H)-dione | Formula: | C12 H20 N4 O3 | SMILES: | C=1(NCCCCCO)NC(NC(C=1N=[C@H]CC)=O)=O | InChi: | InChI=1S/C12H20N4O3/c1-2-6-13-9-10(14-7-4-3-5-8-17)15-12(19)16-11(9)18/h6,17H,2-5,7-8H2,1H3,(H3,14,15,16,18,19)/b13-6+ | Definition date: | 2019-07-18 | Last modified: | 2024-09-27 | Release date: | 2020-02-19 | Identifier: | 6-[(5-hydroxypentyl)amino]-5-[(E)-propylideneamino]pyrimidine-2,4(1H,3H)-dione |
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| OYG | Name: | 6-methyl-5-[(1E)-3-oxobut-1-en-1-yl]pyrimidine-2,4(1H,3H)-dione | Formula: | C9 H10 N2 O3 | SMILES: | N1C(NC(C([C@H]=[C@H]C(C)=O)=C1C)=O)=O | InChi: | InChI=1S/C9H10N2O3/c1-5(12)3-4-7-6(2)10-9(14)11-8(7)13/h3-4H,1-2H3,(H2,10,11,13,14)/b4-3+ | Definition date: | 2019-07-18 | Last modified: | 2024-09-27 | Release date: | 2020-02-19 | Identifier: | 6-methyl-5-[(1E)-3-oxobut-1-en-1-yl]pyrimidine-2,4(1H,3H)-dione |
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| 9TS | Name: | (2E)-pent-2-enoic acid | Formula: | C5 H8 O2 | SMILES: | C(C=CCC)(O)=O | InChi: | InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/b4-3+ | Definition date: | 2017-06-07 | Last modified: | 2024-09-27 | Release date: | 2017-06-21 | Identifier: | (2E)-pent-2-enoic acid |
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| OYV | Name: | 1,2-dideoxy-1-{2,6-dioxo-5-[(1E)-3-oxobut-1-en-1-yl]-1,2,3,6-tetrahydropyrimidin-4-yl}-D-ribo-hexitol | Formula: | C14 H20 N2 O7 | SMILES: | C(=O)([C@H]=[C@H]C=1C(=O)NC(NC=1CCC(C(C(O)CO)O)O)=O)C | InChi: | InChI=1S/C14H20N2O7/c1-7(18)2-3-8-9(15-14(23)16-13(8)22)4-5-10(19)12(21)11(20)6-17/h2-3,10-12,17,19-21H,4-6H2,1H3,(H2,15,16,22,23)/b3-2+/t10-,11+,12-/m0/s1 | Definition date: | 2019-07-19 | Last modified: | 2024-09-27 | Release date: | 2020-02-19 | Identifier: | 1,2-dideoxy-1-{2,6-dioxo-5-[(1E)-3-oxobut-1-en-1-yl]-1,2,3,6-tetrahydropyrimidin-4-yl}-D-ribo-hexitol |
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| OZD | Name: | 6-[(2-hydroxyethyl)amino]-5-[(E)-(2-oxopropylidene)amino]pyrimidine-2,4(1H,3H)-dione | Formula: | C9 H12 N4 O4 | SMILES: | C(CO)NC=1NC(=O)NC(C=1N=CC(C)=O)=O | InChi: | InChI=1S/C9H12N4O4/c1-5(15)4-11-6-7(10-2-3-14)12-9(17)13-8(6)16/h4,14H,2-3H2,1H3,(H3,10,12,13,16,17)/b11-4+ | Definition date: | 2019-07-22 | Last modified: | 2024-09-27 | Release date: | 2020-02-19 | Identifier: | 6-[(2-hydroxyethyl)amino]-5-[(E)-(2-oxopropylidene)amino]pyrimidine-2,4(1H,3H)-dione |
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| P2Q | Name: | 2-hydroxy-5-{[(1S,2E)-1-formyl-4-phenoxybut-2-en-1yl]amino}-L-tyrosine | Formula: | C20 H22 N2 O6 | SMILES: | N[CH](Cc1cc(N[CH](C=O)C=CCOc2ccccc2)c(O)cc1O)C(O)=O | InChi: | InChI=1S/C20H22N2O6/c21-16(20(26)27)9-13-10-17(19(25)11-18(13)24)22-14(12-23)5-4-8-28-15-6-2-1-3-7-15/h1-7,10-12,14,16,22,24-25H,8-9,21H2,(H,26,27)/b5-4+/t14-,16-/m0/s1 | Synonyms: | 3-{[(1S,2E)-1-formyl-4-phenoxybut-2-en-1-yl]amino}-6-hydroxy-L-tyrosine | Definition date: | 2009-11-10 | Last modified: | 2024-09-27 | Identifier: | (2S)-2-azanyl-3-[2,4-dihydroxy-5-[[(E,2S)-1-oxo-5-phenoxy-pent-3-en-2-yl]amino]phenyl]propanoic acid |
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