| U5N | Name: | (2~{R})-2-methyl-2~{H}-furan-5-one | Formula: | C5 H6 O2 | SMILES: | C[CH]1OC(=O)C=C1 | InChi: | InChI=1S/C5H6O2/c1-4-2-3-5(6)7-4/h2-4H,1H3/t4-/m1/s1 | Definition date: | 2021-01-22 | Last modified: | 2022-07-08 | Release date: | 2022-07-13 | Identifier: | (2~{R})-2-methyl-2~{H}-furan-5-one |
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| S3R | Name: | 5-chloro-N~3~-[(4-cyclopropyl-5-methyl-4H-1,2,4-triazol-3-yl)methyl]pyrazine-2,3-diamine | Formula: | C11 H14 Cl N7 | SMILES: | Nc1ncc(Cl)nc1NCc1nnc(C)n1C1CC1 | InChi: | InChI=1S/C11H14ClN7/c1-6-17-18-9(19(6)7-2-3-7)5-15-11-10(13)14-4-8(12)16-11/h4,7H,2-3,5H2,1H3,(H2,13,14)(H,15,16) | Definition date: | 2022-06-23 | Last modified: | 2022-07-08 | Release date: | 2022-07-13 | Identifier: | 5-chloro-N~3~-[(4-cyclopropyl-5-methyl-4H-1,2,4-triazol-3-yl)methyl]pyrazine-2,3-diamine |
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| S4F | Name: | 3-[(3R)-1-(6-amino-5-chloropyrimidin-4-yl)piperidin-3-yl]propanoic acid | Formula: | C12 H17 Cl N4 O2 | SMILES: | O=C(O)CCC1CCCN(C1)c1ncnc(N)c1Cl | InChi: | InChI=1S/C12H17ClN4O2/c13-10-11(14)15-7-16-12(10)17-5-1-2-8(6-17)3-4-9(18)19/h7-8H,1-6H2,(H,18,19)(H2,14,15,16)/t8-/m1/s1 | Definition date: | 2022-06-23 | Last modified: | 2022-07-08 | Release date: | 2022-07-13 | Identifier: | 3-[(3R)-1-(6-amino-5-chloropyrimidin-4-yl)piperidin-3-yl]propanoic acid |
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| S4O | Name: | 4-hydroxy-6-(3-hydroxy-1-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridine-6-carbonyl)-2H-pyran-2-one | Formula: | C13 H13 N3 O5 | SMILES: | OC=1C=C(OC(=O)C=1)C(=O)N1Cc2n(C)nc(O)c2CC1 | InChi: | InChI=1S/C13H13N3O5/c1-15-9-6-16(3-2-8(9)12(19)14-15)13(20)10-4-7(17)5-11(18)21-10/h4-5,17H,2-3,6H2,1H3,(H,14,19) | Definition date: | 2022-06-23 | Last modified: | 2022-07-08 | Release date: | 2022-07-13 | Identifier: | 4-hydroxy-6-(3-hydroxy-1-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridine-6-carbonyl)-2H-pyran-2-one |
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| S50 | Name: | 1-cyclopentyl-3-methyl-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazole-5-sulfonamide | Formula: | C16 H19 N5 O2 S | SMILES: | O=S(=O)(Nc1cc2cc[NH]c2nc1)c1cc(C)nn1C1CCCC1 | InChi: | InChI=1S/C16H19N5O2S/c1-11-8-15(21(19-11)14-4-2-3-5-14)24(22,23)20-13-9-12-6-7-17-16(12)18-10-13/h6-10,14,20H,2-5H2,1H3,(H,17,18) | Definition date: | 2022-06-23 | Last modified: | 2022-07-08 | Release date: | 2022-07-13 | Identifier: | 1-cyclopentyl-3-methyl-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazole-5-sulfonamide |
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| S5F | Name: | 6-chloro-4-{(8S)-8-[(4H-1,2,4-triazol-4-yl)methyl]-6-azaspiro[3.4]octan-6-yl}pyrimidin-2(1H)-one | Formula: | C14 H17 Cl N6 O | SMILES: | ClC1=CC(=NC(=O)N1)N1CC(Cn2cnnc2)C2(CCC2)C1 | InChi: | InChI=1S/C14H17ClN6O/c15-11-4-12(19-13(22)18-11)21-6-10(5-20-8-16-17-9-20)14(7-21)2-1-3-14/h4,8-10H,1-3,5-7H2,(H,18,19,22)/t10-/m0/s1 | Definition date: | 2022-06-23 | Last modified: | 2022-07-08 | Release date: | 2022-07-13 | Identifier: | 6-chloro-4-{(8S)-8-[(4H-1,2,4-triazol-4-yl)methyl]-6-azaspiro[3.4]octan-6-yl}pyrimidin-2(1H)-one |
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| S5O | Name: | (1R,5S,6R)-3-(7H-purin-6-yl)-3-azabicyclo[3.2.2]nonane-6-carboxylic acid | Formula: | C14 H17 N5 O2 | SMILES: | O=C(O)C1CC2CCC1CN(C2)c1ncnc2nc[NH]c21 | InChi: | InChI=1S/C14H17N5O2/c20-14(21)10-3-8-1-2-9(10)5-19(4-8)13-11-12(16-6-15-11)17-7-18-13/h6-10H,1-5H2,(H,20,21)(H,15,16,17,18)/t8-,9-,10-/m1/s1 | Definition date: | 2022-06-23 | Last modified: | 2022-07-08 | Release date: | 2022-07-13 | Identifier: | (1R,5S,6R)-3-(7H-purin-6-yl)-3-azabicyclo[3.2.2]nonane-6-carboxylic acid |
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| S5U | Name: | 4-[methyl(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]butanoic acid | Formula: | C12 H14 N4 O3 | SMILES: | O=C(O)CCCN(C)C(=O)c1ncnc2[NH]ccc12 | InChi: | InChI=1S/C12H14N4O3/c1-16(6-2-3-9(17)18)12(19)10-8-4-5-13-11(8)15-7-14-10/h4-5,7H,2-3,6H2,1H3,(H,17,18)(H,13,14,15) | Definition date: | 2022-06-23 | Last modified: | 2022-07-08 | Release date: | 2022-07-13 | Identifier: | 4-[methyl(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]butanoic acid |
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| S63 | Name: | (3R)-1-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid | Formula: | C15 H16 Cl N3 O3 | SMILES: | CC1(CCN(C1)C(=O)Cc1c[NH]c2nccc(Cl)c21)C(=O)O | InChi: | InChI=1S/C15H16ClN3O3/c1-15(14(21)22)3-5-19(8-15)11(20)6-9-7-18-13-12(9)10(16)2-4-17-13/h2,4,7H,3,5-6,8H2,1H3,(H,17,18)(H,21,22)/t15-/m1/s1 | Definition date: | 2022-06-23 | Last modified: | 2022-07-08 | Release date: | 2022-07-13 | Identifier: | (3R)-1-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid |
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| S6C | Name: | [(3S)-1-(7H-purin-6-yl)piperidin-3-yl]acetic acid | Formula: | C12 H15 N5 O2 | SMILES: | O=C(O)CC1CCCN(C1)c1ncnc2nc[NH]c12 | InChi: | InChI=1S/C12H15N5O2/c18-9(19)4-8-2-1-3-17(5-8)12-10-11(14-6-13-10)15-7-16-12/h6-8H,1-5H2,(H,18,19)(H,13,14,15,16)/t8-/m0/s1 | Definition date: | 2022-06-23 | Last modified: | 2022-07-08 | Release date: | 2022-07-13 | Identifier: | [(3S)-1-(7H-purin-6-yl)piperidin-3-yl]acetic acid |
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| S6N | Name: | (3S)-6,6-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)piperidine-3-carboxylic acid | Formula: | C15 H18 N4 O3 | SMILES: | O=C(c1ncnc2[NH]ccc21)N1CC(CCC1(C)C)C(=O)O | InChi: | InChI=1S/C15H18N4O3/c1-15(2)5-3-9(14(21)22)7-19(15)13(20)11-10-4-6-16-12(10)18-8-17-11/h4,6,8-9H,3,5,7H2,1-2H3,(H,21,22)(H,16,17,18)/t9-/m0/s1 | Definition date: | 2022-06-23 | Last modified: | 2022-07-08 | Release date: | 2022-07-13 | Identifier: | (3S)-6,6-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)piperidine-3-carboxylic acid |
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| WVG | Name: | 3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propanoic acid | Formula: | C14 H18 N4 O2 | SMILES: | c21c(ncc1)ncnc2N3CCCC(CCC(O)=O)C3 | InChi: | InChI=1S/C14H18N4O2/c19-12(20)4-3-10-2-1-7-18(8-10)14-11-5-6-15-13(11)16-9-17-14/h5-6,9-10H,1-4,7-8H2,(H,19,20)(H,15,16,17)/t10-/m1/s1 | Definition date: | 2020-11-17 | Last modified: | 2022-07-08 | Release date: | 2022-07-13 | Identifier: | 3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propanoic acid |
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| S6U | Name: | 2-(2-oxo-1,3-oxazolidin-3-yl)ethyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate | Formula: | C12 H12 N4 O4 | SMILES: | O=C1OCCN1CCOC(=O)c1ncnc2[NH]ccc21 | InChi: | InChI=1S/C12H12N4O4/c17-11(19-5-3-16-4-6-20-12(16)18)9-8-1-2-13-10(8)15-7-14-9/h1-2,7H,3-6H2,(H,13,14,15) | Definition date: | 2022-06-23 | Last modified: | 2022-07-08 | Release date: | 2022-07-13 | Identifier: | 2-(2-oxo-1,3-oxazolidin-3-yl)ethyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate |
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| WVM | Name: | (8S)-8-fluoro-6-(6-{[(2R)-2-hydroxypropyl]amino}pyrimidin-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid | Formula: | C15 H21 F N4 O3 | SMILES: | c3nc(NCC(C)O)cc(N2CC1(CCC1)C(C2)(C(O)=O)F)n3 | InChi: | InChI=1S/C15H21FN4O3/c1-10(21)6-17-11-5-12(19-9-18-11)20-7-14(3-2-4-14)15(16,8-20)13(22)23/h5,9-10,21H,2-4,6-8H2,1H3,(H,22,23)(H,17,18,19)/t10-,15+/m1/s1 | Definition date: | 2020-11-17 | Last modified: | 2022-07-08 | Release date: | 2022-07-13 | Identifier: | (8S)-8-fluoro-6-(6-{[(2R)-2-hydroxypropyl]amino}pyrimidin-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid |
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| WVY | Name: | [(3S)-2-oxopiperidin-3-yl]methyl [4-(1H-pyrazol-1-yl)phenyl]acetate | Formula: | C17 H19 N3 O3 | SMILES: | c3nn(c2ccc(CC(OCC1C(NCCC1)=O)=O)cc2)cc3 | InChi: | InChI=1S/C17H19N3O3/c21-16(23-12-14-3-1-8-18-17(14)22)11-13-4-6-15(7-5-13)20-10-2-9-19-20/h2,4-7,9-10,14H,1,3,8,11-12H2,(H,18,22)/t14-/m0/s1 | Definition date: | 2020-11-17 | Last modified: | 2022-07-08 | Release date: | 2022-07-13 | Identifier: | [(3S)-2-oxopiperidin-3-yl]methyl [4-(1H-pyrazol-1-yl)phenyl]acetate |
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| WW1 | Name: | 3-{[(2R)-2-phenylpropyl]sulfanyl}-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazole | Formula: | C12 H13 N5 S | SMILES: | c3nc1n(c(nn1)SCC(c2ccccc2)C)n3 | InChi: | InChI=1S/C12H13N5S/c1-9(10-5-3-2-4-6-10)7-18-12-16-15-11-13-8-14-17(11)12/h2-6,8-9H,7H2,1H3,(H,13,14,15)/t9-/m0/s1 | Definition date: | 2020-11-17 | Last modified: | 2022-07-08 | Release date: | 2022-07-13 | Identifier: | 3-{[(2R)-2-phenylpropyl]sulfanyl}-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazole |
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| WW4 | Name: | 4-{(3R)-3-[(1,3-thiazol-2-yl)methyl]pyrrolidin-1-yl}-7H-pyrrolo[2,3-d]pyrimidine | Formula: | C14 H15 N5 S | SMILES: | n1ccc2c1ncnc2N4CCC(Cc3nccs3)C4 | InChi: | InChI=1S/C14H15N5S/c1-3-16-13-11(1)14(18-9-17-13)19-5-2-10(8-19)7-12-15-4-6-20-12/h1,3-4,6,9-10H,2,5,7-8H2,(H,16,17,18)/t10-/m1/s1 | Definition date: | 2020-11-17 | Last modified: | 2022-07-08 | Release date: | 2022-07-13 | Identifier: | 4-{(3R)-3-[(1,3-thiazol-2-yl)methyl]pyrrolidin-1-yl}-7H-pyrrolo[2,3-d]pyrimidine |
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| S7F | Name: | (3S)-1-(6-amino-5-methylpyridine-3-sulfonyl)piperidine-3-carboxamide | Formula: | C12 H18 N4 O3 S | SMILES: | O=S(=O)(c1cc(C)c(N)nc1)N1CCCC(C1)C(N)=O | InChi: | InChI=1S/C12H18N4O3S/c1-8-5-10(6-15-11(8)13)20(18,19)16-4-2-3-9(7-16)12(14)17/h5-6,9H,2-4,7H2,1H3,(H2,13,15)(H2,14,17)/t9-/m0/s1 | Definition date: | 2022-06-23 | Last modified: | 2022-07-08 | Release date: | 2022-07-13 | Identifier: | (3S)-1-(6-amino-5-methylpyridine-3-sulfonyl)piperidine-3-carboxamide |
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| S7O | Name: | 2-[methyl-[(9-oxidanylidene-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-3-yl)carbonyl]amino]ethanoic acid | Formula: | C10 H11 N4 O4 | SMILES: | O=C(O)CN(C)C(=O)c1c[n+]2C(=O)NNc2cc1 | InChi: | InChI=1S/C10H10N4O4/c1-13(5-8(15)16)9(17)6-2-3-7-11-12-10(18)14(7)4-6/h2-4H,5H2,1H3,(H2,12,15,16,18)/p+1 | Definition date: | 2022-06-23 | Last modified: | 2022-07-08 | Release date: | 2022-07-13 | Identifier: | N-methyl-N-(3-oxo-2,3-dihydro-1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-carbonyl)glycine |
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| O5X | Name: | 6-[4-(dimethylamino)but-1-yn-1-yl]-4-methylpyridin-2-amine | Formula: | C12 H17 N3 | SMILES: | Cc1cc(C#CCCN(C)C)nc(N)c1 | InChi: | InChI=1S/C12H17N3/c1-10-8-11(14-12(13)9-10)6-4-5-7-15(2)3/h8-9H,5,7H2,1-3H3,(H2,13,14) | Definition date: | 2022-04-25 | Last modified: | 2022-07-08 | Release date: | 2022-07-13 | Identifier: | 6-[4-(dimethylamino)but-1-yn-1-yl]-4-methylpyridin-2-amine |
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| O6I | Name: | 6-[4-(dimethylamino)butyl]-4-methylpyridin-2-amine | Formula: | C12 H21 N3 | SMILES: | Cc1cc(CCCCN(C)C)nc(N)c1 | InChi: | InChI=1S/C12H21N3/c1-10-8-11(14-12(13)9-10)6-4-5-7-15(2)3/h8-9H,4-7H2,1-3H3,(H2,13,14) | Definition date: | 2022-04-25 | Last modified: | 2022-07-08 | Release date: | 2022-07-13 | Identifier: | 6-[4-(dimethylamino)butyl]-4-methylpyridin-2-amine |
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| 868 | Name: | S-[2-[3-[[(2S)-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (2R)-2-azanylpropanethioate | Formula: | C14 H28 N3 O8 P S | SMILES: | C[CH](N)C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O | InChi: | InChI=1S/C14H28N3O8PS/c1-9(15)13(21)27-7-6-16-10(18)4-5-17-12(20)11(19)14(2,3)8-25-26(22,23)24/h9,11,19H,4-8,15H2,1-3H3,(H,16,18)(H,17,20)(H2,22,23,24)/t9-,11-/m1/s1 | Definition date: | 2022-03-02 | Last modified: | 2022-07-08 | Release date: | 2022-07-13 | Identifier: | ~{S}-[2-[3-[[(2~{S})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (2~{R})-2-azanylpropanethioate |
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| 7I7 | Name: | N-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethyl]-3-sulfanyl-propanamide | Formula: | C12 H24 N2 O5 S | SMILES: | SCCC(=O)NCCOCCOCCOCCNC=O | InChi: | InChI=1S/C12H24N2O5S/c15-11-13-2-4-17-6-8-19-9-7-18-5-3-14-12(16)1-10-20/h11,20H,1-10H2,(H,13,15)(H,14,16) | Definition date: | 2021-08-05 | Last modified: | 2022-07-08 | Release date: | 2022-07-13 | Identifier: | ~{N}-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethyl]-3-sulfanyl-propanamide |
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| 7IB | Name: | 8-azanyl-5-(4-oxidanyl-4-oxidanylidene-butyl)quinoline-2-carboxylic acid | Formula: | C14 H14 N2 O4 | SMILES: | Nc1ccc(CCCC(O)=O)c2ccc(nc12)C(O)=O | InChi: | InChI=1S/C14H14N2O4/c15-10-6-4-8(2-1-3-12(17)18)9-5-7-11(14(19)20)16-13(9)10/h4-7H,1-3,15H2,(H,17,18)(H,19,20) | Definition date: | 2021-08-05 | Last modified: | 2022-07-08 | Release date: | 2022-07-13 | Identifier: | 8-azanyl-5-(4-oxidanyl-4-oxidanylidene-butyl)quinoline-2-carboxylic acid |
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| BGI | Name: | (2S)-{[(2S,3S,4S)-2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanoyl]amino}[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid (non-preferred name) | Formula: | C20 H25 N5 O10 | SMILES: | Oc1ccc(nc1)C(O)C(C)C(N)C(=O)NC(C1OC(N2C=CC(=O)NC2=O)C(O)C1O)C(=O)O | InChi: | InChI=1S/C20H25N5O10/c1-7(13(28)9-3-2-8(26)6-22-9)11(21)17(31)24-12(19(32)33)16-14(29)15(30)18(35-16)25-5-4-10(27)23-20(25)34/h2-7,11-16,18,26,28-30H,21H2,1H3,(H,24,31)(H,32,33)(H,23,27,34)/t7-,11-,12-,13-,14-,15+,16+,18+/m0/s1 | Synonyms: | Nikkomycin Z | Definition date: | 2021-11-15 | Last modified: | 2022-07-08 | Release date: | 2022-07-13 | Identifier: | (2S)-{[(2S,3S,4S)-2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanoyl]amino}[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid (non-preferred name) |
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