| V5R | Name: | 5-acetamido-2-chloranyl-benzoic acid | Formula: | C9 H8 Cl N O3 | SMILES: | CC(=O)Nc1ccc(Cl)c(c1)C(O)=O | InChi: | InChI=1S/C9H8ClNO3/c1-5(12)11-6-2-3-8(10)7(4-6)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14) | Definition date: | 2023-02-22 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | 5-acetamido-2-chloranyl-benzoic acid |
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| V60 | Name: | ~{N}-(2-methylpropyl)-1~{H}-pyrazole-3-carboxamide | Formula: | C8 H13 N3 O | SMILES: | CC(C)CNC(=O)c1cc[nH]n1 | InChi: | InChI=1S/C8H13N3O/c1-6(2)5-9-8(12)7-3-4-10-11-7/h3-4,6H,5H2,1-2H3,(H,9,12)(H,10,11) | Definition date: | 2023-02-22 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | ~{N}-(2-methylpropyl)-1~{H}-pyrazole-3-carboxamide |
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| V6L | Name: | ~{N}-cyclopentyl-3-methyl-1~{H}-pyrazole-5-carboxamide | Formula: | C10 H15 N3 O | SMILES: | Cc1cc([nH]n1)C(=O)NC2CCCC2 | InChi: | InChI=1S/C10H15N3O/c1-7-6-9(13-12-7)10(14)11-8-4-2-3-5-8/h6,8H,2-5H2,1H3,(H,11,14)(H,12,13) | Definition date: | 2023-02-23 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | ~{N}-cyclopentyl-3-methyl-1~{H}-pyrazole-5-carboxamide |
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| YHU | Name: | ~{N}-propan-2-yl-1~{H}-imidazole-4-carboxamide | Formula: | C7 H11 N3 O | SMILES: | CC(C)NC(=O)c1c[nH]cn1 | InChi: | InChI=1S/C7H11N3O/c1-5(2)10-7(11)6-3-8-4-9-6/h3-5H,1-2H3,(H,8,9)(H,10,11) | Definition date: | 2023-06-19 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | ~{N}-propan-2-yl-1~{H}-imidazole-4-carboxamide |
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| VON | Name: | (3~{S},4~{S},5~{S},6~{R})-4,5,6-tris(oxidanyl)piperidine-3-carboxylic acid | Formula: | C6 H11 N O5 | SMILES: | O[CH]1NC[CH]([CH](O)[CH]1O)C(O)=O | InChi: | InChI=1S/C6H11NO5/c8-3-2(6(11)12)1-7-5(10)4(3)9/h2-5,7-10H,1H2,(H,11,12)/t2-,3-,4-,5+/m0/s1 | Definition date: | 2023-03-21 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | (3~{S},4~{S},5~{S},6~{R})-4,5,6-tris(oxidanyl)piperidine-3-carboxylic acid |
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| UGL | Name: | (4~{R})-4-(1~{H}-pyrazol-3-ylcarbonylamino)pentanoic acid | Formula: | C9 H13 N3 O3 | SMILES: | C[CH](CCC(O)=O)NC(=O)c1cc[nH]n1 | InChi: | InChI=1S/C9H13N3O3/c1-6(2-3-8(13)14)11-9(15)7-4-5-10-12-7/h4-6H,2-3H2,1H3,(H,10,12)(H,11,15)(H,13,14)/t6-/m1/s1 | Definition date: | 2023-09-05 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | (4~{R})-4-(1~{H}-pyrazol-3-ylcarbonylamino)pentanoic acid |
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| YIF | Name: | 4-[(1R,2S)-1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl]phenol | Formula: | C17 H21 N O3 | SMILES: | OC(c1ccc(O)cc1)C(C)NCCc1ccc(O)cc1 | InChi: | InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3/t12-,17-/m0/s1 | Definition date: | 2023-06-19 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | 4-[(1R,2S)-1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl]phenol |
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| VP5 | Name: | (3~{S},4~{R})-4,5,5-tris(oxidanyl)piperidine-3-carboxylic acid | Formula: | C6 H11 N O5 | SMILES: | O[CH]1[CH](CNCC1(O)O)C(O)=O | InChi: | InChI=1S/C6H11NO5/c8-4-3(5(9)10)1-7-2-6(4,11)12/h3-4,7-8,11-12H,1-2H2,(H,9,10)/t3-,4+/m0/s1 | Definition date: | 2023-03-23 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | (3~{S},4~{R})-4,5,5-tris(oxidanyl)piperidine-3-carboxylic acid |
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| W4T | Name: | 3-bromo-S-beta-phenylalanine | Formula: | C9 H10 Br N O2 | SMILES: | N[CH](CC(O)=O)c1cccc(Br)c1 | InChi: | InChI=1S/C9H10BrNO2/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1 | Synonyms: | (3S)-3-azanyl-3-(3-bromophenyl)propanoic acid | Definition date: | 2023-04-28 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | (3~{S})-3-azanyl-3-(3-bromophenyl)propanoic acid |
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| YZV | Name: | (2S,5R)-5-[(1E,3S)-4,4-difluoro-3-hydroxy-4-phenylbut-1-en-1-yl]-1-[6-(1H-tetrazol-5-yl)hexyl]pyrrolidin-2-ol | Formula: | C21 H29 F2 N5 O2 | SMILES: | FC(F)(c1ccccc1)C(O)/C=C/C1CCC(O)N1CCCCCCc1nnn[NH]1 | InChi: | InChI=1S/C21H29F2N5O2/c22-21(23,16-8-4-3-5-9-16)18(29)13-11-17-12-14-20(30)28(17)15-7-2-1-6-10-19-24-26-27-25-19/h3-5,8-9,11,13,17-18,20,29-30H,1-2,6-7,10,12,14-15H2,(H,24,25,26,27)/b13-11+/t17-,18-,20-/m0/s1 | Definition date: | 2023-03-06 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | (2S,5R)-5-[(1E,3S)-4,4-difluoro-3-hydroxy-4-phenylbut-1-en-1-yl]-1-[6-(1H-tetrazol-5-yl)hexyl]pyrrolidin-2-ol |
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| UVF | Name: | 3-ethyl-7-(phenylmethyl)-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione | Formula: | C22 H24 N6 O2 | SMILES: | CCN1C(=O)NC(=O)c2n(Cc3ccccc3)c(Cc4cn5CCCCc5n4)nc12 | InChi: | InChI=1S/C22H24N6O2/c1-2-27-20-19(21(29)25-22(27)30)28(13-15-8-4-3-5-9-15)18(24-20)12-16-14-26-11-7-6-10-17(26)23-16/h3-5,8-9,14H,2,6-7,10-13H2,1H3,(H,25,29,30) | Definition date: | 2023-02-14 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | 3-ethyl-7-(phenylmethyl)-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione |
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| UVU | Name: | 3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione | Formula: | C25 H24 N8 O2 S | SMILES: | CCN1C(=O)NC(=O)c2n(Cc3ccc(cc3)c4ccn(C)n4)c(Cc5cn6cc(C)sc6n5)nc12 | InChi: | InChI=1S/C25H24N8O2S/c1-4-32-22-21(23(34)28-24(32)35)33(13-16-5-7-17(8-6-16)19-9-10-30(3)29-19)20(27-22)11-18-14-31-12-15(2)36-25(31)26-18/h5-10,12,14H,4,11,13H2,1-3H3,(H,28,34,35) | Definition date: | 2023-02-14 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | 3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione |
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| UWC | Name: | methyl (2~{S})-2-azanyl-3-[[3-[[3-ethyl-2,6-bis(oxidanylidene)-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purin-7-yl]methyl]phenyl]carbonylamino]propanoate | Formula: | C27 H32 N8 O5 | SMILES: | CCN1C(=O)NC(=O)c2n(Cc3cccc(c3)C(=O)NC[CH](N)C(=O)OC)c(Cc4cn5CCCCc5n4)nc12 | InChi: | InChI=1S/C27H32N8O5/c1-3-34-23-22(25(37)32-27(34)39)35(21(31-23)12-18-15-33-10-5-4-9-20(33)30-18)14-16-7-6-8-17(11-16)24(36)29-13-19(28)26(38)40-2/h6-8,11,15,19H,3-5,9-10,12-14,28H2,1-2H3,(H,29,36)(H,32,37,39)/t19-/m0/s1 | Definition date: | 2023-02-14 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | methyl (2~{S})-2-azanyl-3-[[3-[[3-ethyl-2,6-bis(oxidanylidene)-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purin-7-yl]methyl]phenyl]carbonylamino]propanoate |
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| W62 | Name: | benzo[a]pyrene | Formula: | C20 H12 | SMILES: | c1ccc2c(c1)cc3ccc4cccc5ccc2c3c45 | InChi: | InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H | Definition date: | 2023-09-26 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | benzo[a]pyrene |
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| UWL | Name: | 1-[(3~{S})-3-(4-chloranyl-2-fluoranyl-phenyl)-1,4,8-triazatricyclo[7.4.0.0^{2,7}]trideca-2(7),8-dien-4-yl]-2-(2-ethyl-6-methyl-pyridin-3-yl)oxy-ethanone | Formula: | C26 H28 Cl F N4 O2 | SMILES: | CCc1nc(C)ccc1OCC(=O)N2CCc3nc4CCCCn4c3[CH]2c5ccc(Cl)cc5F | InChi: | InChI=1S/C26H28ClFN4O2/c1-3-20-22(10-7-16(2)29-20)34-15-24(33)32-13-11-21-26(31-12-5-4-6-23(31)30-21)25(32)18-9-8-17(27)14-19(18)28/h7-10,14,25H,3-6,11-13,15H2,1-2H3/t25-/m0/s1 | Definition date: | 2023-02-14 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | 1-[(3~{S})-3-(4-chloranyl-2-fluoranyl-phenyl)-1,4,8-triazatricyclo[7.4.0.0^{2,7}]trideca-2(7),8-dien-4-yl]-2-(2-ethyl-6-methyl-pyridin-3-yl)oxy-ethanone |
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| VBR | Name: | 6-chloranyl-2-methyl-1~{H}-indole-5-carboxylic acid | Formula: | C10 H8 Cl N O2 | SMILES: | Cc1[nH]c2cc(Cl)c(cc2c1)C(O)=O | InChi: | InChI=1S/C10H8ClNO2/c1-5-2-6-3-7(10(13)14)8(11)4-9(6)12-5/h2-4,12H,1H3,(H,13,14) | Definition date: | 2023-03-01 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | 6-chloranyl-2-methyl-1~{H}-indole-5-carboxylic acid |
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| UX3 | Name: | 3-ethyl-7-[(4-phenylphenyl)methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione | Formula: | C28 H28 N6 O2 | SMILES: | CCN1C(=O)NC(=O)c2n(Cc3ccc(cc3)c4ccccc4)c(Cc5cn6CCCCc6n5)nc12 | InChi: | InChI=1S/C28H28N6O2/c1-2-33-26-25(27(35)31-28(33)36)34(17-19-11-13-21(14-12-19)20-8-4-3-5-9-20)24(30-26)16-22-18-32-15-7-6-10-23(32)29-22/h3-5,8-9,11-14,18H,2,6-7,10,15-17H2,1H3,(H,31,35,36) | Definition date: | 2023-02-14 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | 3-ethyl-7-[(4-phenylphenyl)methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione |
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| UXC | Name: | 3-ethyl-8-[(2-methyl-5~{H}-imidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-(oxetan-3-ylmethyl)purine-2,6-dione | Formula: | C18 H20 N6 O3 S | SMILES: | CCN1C(=O)NC(=O)c2n(CC3COC3)c(Cc4cn5cc(C)sc5n4)nc12 | InChi: | InChI=1S/C18H20N6O3S/c1-3-23-15-14(16(25)21-17(23)26)24(6-11-8-27-9-11)13(20-15)4-12-7-22-5-10(2)28-18(22)19-12/h5,7,11H,3-4,6,8-9H2,1-2H3,(H,21,25,26) | Definition date: | 2023-02-14 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | 3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-(oxetan-3-ylmethyl)purine-2,6-dione |
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| VRU | Name: | ~{N}-ethyl-4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxy-benzamide | Formula: | C23 H25 N5 O4 | SMILES: | CCNC(=O)c1c(OC)cc(cc1OC)n2cnc3cc(ccc23)c4cnn(CCO)c4 | InChi: | InChI=1S/C23H25N5O4/c1-4-24-23(30)22-20(31-2)10-17(11-21(22)32-3)28-14-25-18-9-15(5-6-19(18)28)16-12-26-27(13-16)7-8-29/h5-6,9-14,29H,4,7-8H2,1-3H3,(H,24,30) | Definition date: | 2023-03-29 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | ~{N}-ethyl-4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxy-benzamide |
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| UXL | Name: | 7-(cyclobutylmethyl)-3-ethyl-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione | Formula: | C20 H26 N6 O2 | SMILES: | CCN1C(=O)NC(=O)c2n(CC3CCC3)c(Cc4cn5CCCCc5n4)nc12 | InChi: | InChI=1S/C20H26N6O2/c1-2-25-18-17(19(27)23-20(25)28)26(11-13-6-5-7-13)16(22-18)10-14-12-24-9-4-3-8-15(24)21-14/h12-13H,2-11H2,1H3,(H,23,27,28) | Definition date: | 2023-02-14 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | 7-(cyclobutylmethyl)-3-ethyl-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione |
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| VCZ | Name: | 3-acetamido-4-methoxy-benzoic acid | Formula: | C10 H11 N O4 | SMILES: | COc1ccc(cc1NC(C)=O)C(O)=O | InChi: | InChI=1S/C10H11NO4/c1-6(12)11-8-5-7(10(13)14)3-4-9(8)15-2/h3-5H,1-2H3,(H,11,12)(H,13,14) | Definition date: | 2023-03-01 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | 3-acetamido-4-methoxy-benzoic acid |
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| JQJ | Name: | Polyoxidovanadate complex | Formula: | O54 V20 | SMILES: | O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[V]O[V]1O[V](O[V]2O[V]O2)O[V]3O[V]4O[V]5O[V]6O[V](O[V])O[V]7(O[V]8O[V]O[V](O6)O[V]9O[V](O9)O[V](O8)O[V](O1)(O3)O[V](O4)O7)O5 | InChi: | InChI=1S/26H2O.28O.20V/h26*1H2 | Definition date: | 2023-08-08 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 |
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| LYY | Name: | 1,5-anhydro-D-arabinitol | Formula: | C5 H10 O4 | SMILES: | OC1COCC(O)C1O | InChi: | InChI=1S/C5H10O4/c6-3-1-9-2-4(7)5(3)8/h3-8H,1-2H2/t3-,4-/m1/s1 | Definition date: | 2007-10-18 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | 1,5-anhydro-D-arabinitol |
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| 7Q6 | Name: | [[(2R,3S,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-selanyl-phosphoryl] phosphono hydrogen phosphate | Formula: | C10 H16 N5 O12 P3 Se | SMILES: | NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P]([SeH])(=O)O[P](O)(=O)O[P](O)(O)=O)O3 | InChi: | InChI=1S/C10H16N5O12P3Se/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(25-6)2-24-30(23,31)27-29(21,22)26-28(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,31)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+,30+/m0/s1 | Definition date: | 2023-03-08 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | [[(2~{R},3~{S},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-selanyl-phosphoryl] phosphono hydrogen phosphate |
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| OR6 | Name: | (2~{S})-2-butyl-3-methylidene-butanedioic acid | Formula: | C9 H14 O4 | SMILES: | CCCC[CH](C(O)=O)C(=C)C(O)=O | InChi: | InChI=1S/C9H14O4/c1-3-4-5-7(9(12)13)6(2)8(10)11/h7H,2-5H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 | Definition date: | 2023-02-09 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | (2~{S})-2-butyl-3-methylidene-butanedioic acid |
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