| QTB | Name: | (3~{E},5~{E},7~{E})-6-methyl-8-[(6~{R})-2,2,6-trimethylcyclohexyl]octa-3,5,7-trien-2-one | Formula: | C18 H28 O | SMILES: | C[CH]1CCCC(C)(C)[CH]1C=CC(C)=CC=CC(C)=O | InChi: | InChI=1S/C18H28O/c1-14(8-6-10-16(3)19)11-12-17-15(2)9-7-13-18(17,4)5/h6,8,10-12,15,17H,7,9,13H2,1-5H3/b10-6+,12-11+,14-8+/t15-,17+/m1/s1 | Definition date: | 2020-08-06 | Last modified: | 2021-07-23 | Release date: | 2021-07-28 | Identifier: | (3~{E},5~{E},7~{E})-6-methyl-8-[(6~{R})-2,2,6-trimethylcyclohexyl]octa-3,5,7-trien-2-one |
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| VCD | Name: | 4-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(methylsulfonyl)cyclopropyl]pyrimidin-2-yl}-1H-indole | Formula: | C21 H24 N4 O3 S | SMILES: | C5OCC(C)N(c4cc(C1(S(C)(=O)=O)CC1)nc(c2cccc3c2ccn3)n4)C5 | InChi: | InChI=1S/C21H24N4O3S/c1-14-13-28-11-10-25(14)19-12-18(21(7-8-21)29(2,26)27)23-20(24-19)16-4-3-5-17-15(16)6-9-22-17/h3-6,9,12,14,22H,7-8,10-11,13H2,1-2H3/t14-/m1/s1 | Definition date: | 2020-07-27 | Last modified: | 2021-07-23 | Release date: | 2021-07-28 | Identifier: | 4-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(methylsulfonyl)cyclopropyl]pyrimidin-2-yl}-1H-indole |
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| XNG | Name: | 4-(decanoylamino)butanoic acid | Formula: | C14 H27 N O3 | SMILES: | C(CCC(=O)O)NC(CCCCCCCCC)=O | InChi: | InChI=1S/C14H27NO3/c1-2-3-4-5-6-7-8-10-13(16)15-12-9-11-14(17)18/h2-12H2,1H3,(H,15,16)(H,17,18) | Definition date: | 2020-12-22 | Last modified: | 2021-07-23 | Release date: | 2021-07-28 | Identifier: | 4-(decanoylamino)butanoic acid |
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| VE5 | Name: | N5-cyclopropyl-N3-methyl-1-(phenylmethyl)pyrazole-3,5-dicarboxamide | Formula: | C16 H18 N4 O2 | SMILES: | CNC(=O)c1cc(n(Cc2ccccc2)n1)C(=O)NC3CC3 | InChi: | InChI=1S/C16H18N4O2/c1-17-15(21)13-9-14(16(22)18-12-7-8-12)20(19-13)10-11-5-3-2-4-6-11/h2-6,9,12H,7-8,10H2,1H3,(H,17,21)(H,18,22) | Synonyms: | 1-benzyl-N5-cyclopropyl-N3-methyl-1H-pyrazole-3,5-dicarboxamide | Definition date: | 2021-05-07 | Last modified: | 2021-07-23 | Release date: | 2021-07-28 | Identifier: | ~{N}5-cyclopropyl-~{N}3-methyl-1-(phenylmethyl)pyrazole-3,5-dicarboxamide |
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| Z7S | Name: | N-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide | Formula: | C9 H18 N2 O5 | SMILES: | OC1C(O)C(NC(C)=O)C(CO)NC1CO | InChi: | InChI=1S/C9H18N2O5/c1-4(14)10-7-5(2-12)11-6(3-13)8(15)9(7)16/h5-9,11-13,15-16H,2-3H2,1H3,(H,10,14)/t5-,6-,7+,8-,9-/m1/s1 | Definition date: | 2021-04-12 | Last modified: | 2021-07-23 | Release date: | 2021-07-28 | Identifier: | N-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide |
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| Y6P | Name: | 7-methyl-3-(1~{H}-pyrazol-4-yl)-1~{H}-indole-2-carboxylic acid | Formula: | C13 H11 N3 O2 | SMILES: | Cc1cccc2c1[nH]c(C(O)=O)c2c3c[nH]nc3 | InChi: | InChI=1S/C13H11N3O2/c1-7-3-2-4-9-10(8-5-14-15-6-8)12(13(17)18)16-11(7)9/h2-6,16H,1H3,(H,14,15)(H,17,18) | Definition date: | 2021-02-08 | Last modified: | 2021-07-23 | Release date: | 2021-07-28 | Identifier: | 7-methyl-3-(1~{H}-pyrazol-4-yl)-1~{H}-indole-2-carboxylic acid |
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| Z8V | Name: | N-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide | Formula: | C9 H18 N2 O5 | SMILES: | OC1C(O)C(NC(C)=O)C(CO)NC1CO | InChi: | InChI=1S/C9H18N2O5/c1-4(14)10-7-5(2-12)11-6(3-13)8(15)9(7)16/h5-9,11-13,15-16H,2-3H2,1H3,(H,10,14)/t5-,6+,7-,8+,9+/m0/s1 | Definition date: | 2021-04-12 | Last modified: | 2021-07-23 | Release date: | 2021-07-28 | Identifier: | N-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide |
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| TEQ | Name: | 5-[(5S,7R)-3-fluoranyl-7-(2-methylpyridin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]quinolin-2-amine | Formula: | C21 H19 F N6 | SMILES: | Cc1ncccc1[CH]2C[CH](Nc3n2ncc3F)c4cccc5nc(N)ccc45 | InChi: | InChI=1S/C21H19FN6/c1-12-13(5-3-9-24-12)19-10-18(27-21-16(22)11-25-28(19)21)14-4-2-6-17-15(14)7-8-20(23)26-17/h2-9,11,18-19,27H,10H2,1H3,(H2,23,26)/t18-,19+/m0/s1 | Synonyms: | 5-[(5~{S},7~{R})-3-fluoranyl-7-(2-methylpyridin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]quinolin-2-amine | Definition date: | 2020-12-21 | Last modified: | 2021-07-23 | Release date: | 2021-07-28 | Identifier: | 5-[(5~{S},7~{R})-3-fluoranyl-7-(2-methylpyridin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]quinolin-2-amine |
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| S7N | Name: | (phenylmethyl) ~{N}-[(2~{R})-3-methyl-1-[[(2~{S})-1-[[(3~{S})-1-methylsulfanyl-4-oxidanylidene-pentan-3-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-butan-2-yl]carbamate | Formula: | C22 H33 N3 O5 S | SMILES: | CSCC[CH](NC(=O)[CH](C)NC(=O)[CH](NC(=O)OCc1ccccc1)C(C)C)C(C)=O | InChi: | InChI=1S/C22H33N3O5S/c1-14(2)19(25-22(29)30-13-17-9-7-6-8-10-17)21(28)23-15(3)20(27)24-18(16(4)26)11-12-31-5/h6-10,14-15,18-19H,11-13H2,1-5H3,(H,23,28)(H,24,27)(H,25,29)/t15-,18-,19+/m0/s1 | Synonyms: | Z-VAM-FMK | Definition date: | 2020-11-10 | Last modified: | 2021-07-23 | Release date: | 2021-07-28 | Identifier: | (phenylmethyl) ~{N}-[(2~{R})-3-methyl-1-[[(2~{S})-1-[[(3~{S})-1-methylsulfanyl-4-oxidanylidene-pentan-3-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-butan-2-yl]carbamate |
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| S7Q | Name: | (phenylmethyl) ~{N}-[(2~{S})-3-methyl-1-[[(2~{R})-1-[[(3~{R})-1-methylsulfanyl-4-oxidanylidene-pentan-3-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-butan-2-yl]carbamate | Formula: | C22 H33 N3 O5 S | SMILES: | CSCC[CH](NC(=O)[CH](C)NC(=O)[CH](NC(=O)OCc1ccccc1)C(C)C)C(C)=O | InChi: | InChI=1S/C22H33N3O5S/c1-14(2)19(25-22(29)30-13-17-9-7-6-8-10-17)21(28)23-15(3)20(27)24-18(16(4)26)11-12-31-5/h6-10,14-15,18-19H,11-13H2,1-5H3,(H,23,28)(H,24,27)(H,25,29)/t15-,18-,19+/m1/s1 | Synonyms: | zVAM.fmk | Definition date: | 2020-11-10 | Last modified: | 2021-07-23 | Release date: | 2021-07-28 | Identifier: | (phenylmethyl) ~{N}-[(2~{S})-3-methyl-1-[[(2~{R})-1-[[(3~{R})-1-methylsulfanyl-4-oxidanylidene-pentan-3-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-butan-2-yl]carbamate |
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| OM8 | Name: | 3-[(3-chlorophenyl)methoxy]-2,6-bis(fluoranyl)benzamide | Formula: | C14 H10 Cl F2 N O2 | SMILES: | NC(=O)c1c(F)ccc(OCc2cccc(Cl)c2)c1F | InChi: | InChI=1S/C14H10ClF2NO2/c15-9-3-1-2-8(6-9)7-20-11-5-4-10(16)12(13(11)17)14(18)19/h1-6H,7H2,(H2,18,19) | Definition date: | 2020-03-20 | Last modified: | 2021-07-23 | Release date: | 2021-07-28 | Identifier: | 3-[(3-chlorophenyl)methoxy]-2,6-bis(fluoranyl)benzamide |
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| OMW | Name: | 2,6-bis(fluoranyl)-3-[[3-(trifluoromethyl)phenyl]methoxy]benzamide | Formula: | C15 H10 F5 N O2 | SMILES: | NC(=O)c1c(F)ccc(OCc2cccc(c2)C(F)(F)F)c1F | InChi: | InChI=1S/C15H10F5NO2/c16-10-4-5-11(13(17)12(10)14(21)22)23-7-8-2-1-3-9(6-8)15(18,19)20/h1-6H,7H2,(H2,21,22) | Definition date: | 2020-03-20 | Last modified: | 2021-07-23 | Release date: | 2021-07-28 | Identifier: | 2,6-bis(fluoranyl)-3-[[3-(trifluoromethyl)phenyl]methoxy]benzamide |
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| G5X | Name: | 1-(2-azanylpyrimidin-4-yl)-6-[2-(1-oxidanylcyclohexyl)ethynyl]indole-3-carboxamide | Formula: | C21 H21 N5 O2 | SMILES: | NC(=O)c1cn(c2ccnc(N)n2)c3cc(ccc13)C#CC4(O)CCCCC4 | InChi: | InChI=1S/C21H21N5O2/c22-19(27)16-13-26(18-7-11-24-20(23)25-18)17-12-14(4-5-15(16)17)6-10-21(28)8-2-1-3-9-21/h4-5,7,11-13,28H,1-3,8-9H2,(H2,22,27)(H2,23,24,25) | Definition date: | 2020-07-30 | Last modified: | 2021-07-23 | Release date: | 2021-07-28 | Identifier: | 1-(2-azanylpyrimidin-4-yl)-6-[2-(1-oxidanylcyclohexyl)ethynyl]indole-3-carboxamide |
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| GOU | Name: | 6-chloranyl-9-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]purin-2-amine | Formula: | C12 H13 Cl N6 O | SMILES: | CC(C)c1cc(Cn2cnc3c(Cl)nc(N)nc23)on1 | InChi: | InChI=1S/C12H13ClN6O/c1-6(2)8-3-7(20-18-8)4-19-5-15-9-10(13)16-12(14)17-11(9)19/h3,5-6H,4H2,1-2H3,(H2,14,16,17) | Definition date: | 2020-09-16 | Last modified: | 2021-07-23 | Release date: | 2021-07-28 | Identifier: | 6-chloranyl-9-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]purin-2-amine |
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| GQ0 | Name: | 9-[(3-tert-butyl-1,2-oxazol-5-yl)methyl]-6-chloranyl-purin-2-amine | Formula: | C13 H15 Cl N6 O | SMILES: | CC(C)(C)c1cc(Cn2cnc3c(Cl)nc(N)nc23)on1 | InChi: | InChI=1S/C13H15ClN6O/c1-13(2,3)8-4-7(21-19-8)5-20-6-16-9-10(14)17-12(15)18-11(9)20/h4,6H,5H2,1-3H3,(H2,15,17,18) | Definition date: | 2020-09-16 | Last modified: | 2021-07-23 | Release date: | 2021-07-28 | Identifier: | 9-[(3-~{tert}-butyl-1,2-oxazol-5-yl)methyl]-6-chloranyl-purin-2-amine |
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| GQ3 | Name: | 9-[(3-tert-butyl-1,2-oxazol-5-yl)methyl]-6-chloranyl-purin-2-amine | Formula: | C13 H17 Cl N6 O | SMILES: | CC(C)(C)C1=NO[CH](Cn2cnc3c(Cl)nc(N)nc23)C1 | InChi: | InChI=1S/C13H17ClN6O/c1-13(2,3)8-4-7(21-19-8)5-20-6-16-9-10(14)17-12(15)18-11(9)20/h6-7H,4-5H2,1-3H3,(H2,15,17,18)/t7-/m1/s1 | Definition date: | 2020-09-16 | Last modified: | 2021-07-23 | Release date: | 2021-07-28 | Identifier: | 9-[(3-~{tert}-butyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-6-chloranyl-purin-2-amine |
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| GQ6 | Name: | 6-chloranyl-9-[(4-methylphenyl)methyl]purin-2-amine | Formula: | C13 H12 Cl N5 | SMILES: | Cc1ccc(Cn2cnc3c(Cl)nc(N)nc23)cc1 | InChi: | InChI=1S/C13H12ClN5/c1-8-2-4-9(5-3-8)6-19-7-16-10-11(14)17-13(15)18-12(10)19/h2-5,7H,6H2,1H3,(H2,15,17,18) | Definition date: | 2020-09-16 | Last modified: | 2021-07-23 | Release date: | 2021-07-28 | Identifier: | 6-chloranyl-9-[(4-methylphenyl)methyl]purin-2-amine |
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| GQ9 | Name: | 6-chloranyl-9-[(2-phenyl-1,3-oxazol-5-yl)methyl]purin-2-amine | Formula: | C15 H11 Cl N6 O | SMILES: | Nc1nc(Cl)c2ncn(Cc3oc(nc3)c4ccccc4)c2n1 | InChi: | InChI=1S/C15H11ClN6O/c16-12-11-13(21-15(17)20-12)22(8-19-11)7-10-6-18-14(23-10)9-4-2-1-3-5-9/h1-6,8H,7H2,(H2,17,20,21) | Definition date: | 2020-09-16 | Last modified: | 2021-07-23 | Release date: | 2021-07-28 | Identifier: | 6-chloranyl-9-[(2-phenyl-1,3-oxazol-5-yl)methyl]purin-2-amine |
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| 1AI | Name: | ~{N}-[(2-methylphenyl)methyl]-3-[(2-methylphenyl)methylamino]pyrazine-2-carboxamide | Formula: | C21 H22 N4 O | SMILES: | Cc1ccccc1CNC(=O)c2nccnc2NCc3ccccc3C | InChi: | InChI=1S/C21H22N4O/c1-15-7-3-5-9-17(15)13-24-20-19(22-11-12-23-20)21(26)25-14-18-10-6-4-8-16(18)2/h3-12H,13-14H2,1-2H3,(H,23,24)(H,25,26) | Definition date: | 2021-06-09 | Last modified: | 2021-07-23 | Release date: | 2021-07-28 | Identifier: | ~{N}-[(2-methylphenyl)methyl]-3-[(2-methylphenyl)methylamino]pyrazine-2-carboxamide |
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| GUC | Name: | N-[3-[(3S)-1-azanyl-5-fluoranyl-3-methyl-4H-2,6-naphthyridin-3-yl]-4-fluoranyl-phenyl]-5-cyano-3-methyl-pyridine-2-carboxamide | Formula: | C23 H18 F2 N6 O | SMILES: | Cc1cc(cnc1C(=O)Nc2ccc(F)c(c2)[C]3(C)Cc4c(F)nccc4C(=N3)N)C#N | InChi: | InChI=1S/C23H18F2N6O/c1-12-7-13(10-26)11-29-19(12)22(32)30-14-3-4-18(24)17(8-14)23(2)9-16-15(21(27)31-23)5-6-28-20(16)25/h3-8,11H,9H2,1-2H3,(H2,27,31)(H,30,32)/t23-/m0/s1 | Definition date: | 2020-09-24 | Last modified: | 2021-07-23 | Release date: | 2021-07-28 | Identifier: | ~{N}-[3-[(3~{S})-1-azanyl-5-fluoranyl-3-methyl-4~{H}-2,6-naphthyridin-3-yl]-4-fluoranyl-phenyl]-5-cyano-3-methyl-pyridine-2-carboxamide |
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| 0W4 | Name: | ~{N}-[(2-chlorophenyl)methyl]-3-[(2-chlorophenyl)methylamino]pyrazine-2-carboxamide | Formula: | C19 H16 Cl2 N4 O | SMILES: | Clc1ccccc1CNC(=O)c2nccnc2NCc3ccccc3Cl | InChi: | InChI=1S/C19H16Cl2N4O/c20-15-7-3-1-5-13(15)11-24-18-17(22-9-10-23-18)19(26)25-12-14-6-2-4-8-16(14)21/h1-10H,11-12H2,(H,23,24)(H,25,26) | Definition date: | 2021-06-09 | Last modified: | 2021-07-23 | Release date: | 2021-07-28 | Identifier: | ~{N}-[(2-chlorophenyl)methyl]-3-[(2-chlorophenyl)methylamino]pyrazine-2-carboxamide |
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| 0X7 | Name: | 3-[(2-methylphenyl)methylamino]pyrazine-2-carboxamide | Formula: | C13 H14 N4 O | SMILES: | Cc1ccccc1CNc2nccnc2C(N)=O | InChi: | InChI=1S/C13H14N4O/c1-9-4-2-3-5-10(9)8-17-13-11(12(14)18)15-6-7-16-13/h2-7H,8H2,1H3,(H2,14,18)(H,16,17) | Definition date: | 2021-06-09 | Last modified: | 2021-07-23 | Release date: | 2021-07-28 | Identifier: | 3-[(2-methylphenyl)methylamino]pyrazine-2-carboxamide |
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| 0YI | Name: | 3-[(2-chlorophenyl)methylamino]pyrazine-2-carboxamide | Formula: | C12 H11 Cl N4 O | SMILES: | NC(=O)c1nccnc1NCc2ccccc2Cl | InChi: | InChI=1S/C12H11ClN4O/c13-9-4-2-1-3-8(9)7-17-12-10(11(14)18)15-5-6-16-12/h1-6H,7H2,(H2,14,18)(H,16,17) | Definition date: | 2021-06-09 | Last modified: | 2021-07-23 | Release date: | 2021-07-28 | Identifier: | 3-[(2-chlorophenyl)methylamino]pyrazine-2-carboxamide |
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| 0YK | Name: | 7-(4-cyclohexyloxyphenyl)-9-methyl-4$l^{6}-thia-1$l^{4},5,8-triazabicyclo[4.4.0]deca-1(10),6,8-triene 4,4-dioxide | Formula: | C19 H23 N3 O3 S | SMILES: | CC1=CN2CC[S](=O)(=O)N=C2C(=N1)c3ccc(OC4CCCCC4)cc3 | InChi: | InChI=1S/C19H23N3O3S/c1-14-13-22-11-12-26(23,24)21-19(22)18(20-14)15-7-9-17(10-8-15)25-16-5-3-2-4-6-16/h7-10,13,16H,2-6,11-12H2,1H3 | Definition date: | 2021-06-17 | Last modified: | 2021-07-23 | Release date: | 2021-07-28 | Identifier: | 9-(4-cyclohexyloxyphenyl)-7-methyl-3,4-dihydropyrazino[2,1-c][1,2,4]thiadiazine 2,2-dioxide |
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| PDU | Name: | 5(1-PROPYNYL)-2'-DEOXYURIDINE-5-MONOPHOSPHATE | Formula: | C12 H15 N2 O8 P | SMILES: | CC#CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O | InChi: | InChI=1S/C12H15N2O8P/c1-2-3-7-5-14(12(17)13-11(7)16)10-4-8(15)9(22-10)6-21-23(18,19)20/h5,8-10,15H,4,6H2,1H3,(H,13,16,17)(H2,18,19,20)/t8-,9+,10+/m0/s1 | Definition date: | 1999-07-08 | Last modified: | 2021-07-21 | Identifier: | [(2~{R},3~{S},5~{R})-5-[2,4-bis(oxidanylidene)-5-prop-1-ynyl-pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
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