 | | V7Y | | Name: | 2-amino-N-[(1S)-1-{8-[(1-methyl-1H-pyrazol-4-yl)ethynyl]-1-oxo-2-phenyl-1,2-dihydroisoquinolin-3-yl}ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide | | Formula: | C30 H24 N8 O2 | | SMILES: | Cn1cc(cn1)C#Cc6cccc2c6C(=O)N(C(=C2)C(C)NC(=O)c4c3ncccn3nc4N)c5ccccc5 | | InChi: | InChI=1S/C30H24N8O2/c1-19(34-29(39)26-27(31)35-37-15-7-14-32-28(26)37)24-16-22-9-6-8-21(13-12-20-17-33-36(2)18-20)25(22)30(40)38(24)23-10-4-3-5-11-23/h3-11,14-19H,1-2H3,(H2,31,35)(H,34,39)/t19-/m0/s1 | | Definition date: | 2020-07-13 | | Last modified: | 2020-09-11 | | Release date: | 2020-09-16 | | Identifier: | 2-amino-N-[(1S)-1-{8-[(1-methyl-1H-pyrazol-4-yl)ethynyl]-1-oxo-2-phenyl-1,2-dihydroisoquinolin-3-yl}ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide |
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 | | V81 | | Name: | 5-[2-amino-3-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-2,3-dihydro-1H-isoindol-1-one | | Formula: | C24 H22 F3 N7 O | | SMILES: | C(F)(F)(c1cc(cc3c1C(=O)N(C(C2CC2)C)C3)c4nc6n(cc4)nc(c6c5cn(C)nc5)N)F | | InChi: | InChI=1S/C24H22F3N7O/c1-12(13-3-4-13)33-11-15-7-14(8-17(24(25,26)27)19(15)23(33)35)18-5-6-34-22(30-18)20(21(28)31-34)16-9-29-32(2)10-16/h5-10,12-13H,3-4,11H2,1-2H3,(H2,28,31)/t12-/m0/s1 | | Definition date: | 2020-07-13 | | Last modified: | 2020-09-11 | | Release date: | 2020-09-16 | | Identifier: | 5-[2-amino-3-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-2,3-dihydro-1H-isoindol-1-one |
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 | | V87 | | Name: | N-(4-phenylbutyl)formamide | | Formula: | C11 H15 N O | | SMILES: | C(NCCCCc1ccccc1)=O | | InChi: | InChI=1S/C11H15NO/c13-10-12-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H,12,13) | | Definition date: | 2020-07-14 | | Last modified: | 2020-09-11 | | Release date: | 2020-09-16 | | Identifier: | N-(4-phenylbutyl)formamide |
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 | | QGE | | Name: | [3-(4-methyl-1,3-thiazol-2-yl)-4-oxidanylidene-6-propyl-chromen-7-yl] ethanoate | | Formula: | C18 H17 N O4 S | | SMILES: | CCCc1cc2C(=O)C(=COc2cc1OC(C)=O)c3scc(C)n3 | | InChi: | InChI=1S/C18H17NO4S/c1-4-5-12-6-13-16(7-15(12)23-11(3)20)22-8-14(17(13)21)18-19-10(2)9-24-18/h6-9H,4-5H2,1-3H3 | | Definition date: | 2020-06-16 | | Last modified: | 2020-09-11 | | Release date: | 2020-09-16 | | Identifier: | [3-(4-methyl-1,3-thiazol-2-yl)-4-oxidanylidene-6-propyl-chromen-7-yl] ethanoate |
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 | | QGW | | Name: | [2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxidanylidene-6-propyl-chromen-7-yl] ethanoate | | Formula: | C19 H19 N O4 S | | SMILES: | CCCc1cc2C(=O)C(=C(C)Oc2cc1OC(C)=O)c3scc(C)n3 | | InChi: | InChI=1S/C19H19NO4S/c1-5-6-13-7-14-16(8-15(13)24-12(4)21)23-11(3)17(18(14)22)19-20-10(2)9-25-19/h7-9H,5-6H2,1-4H3 | | Definition date: | 2020-06-16 | | Last modified: | 2020-09-11 | | Release date: | 2020-09-16 | | Identifier: | [2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxidanylidene-6-propyl-chromen-7-yl] ethanoate |
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 | | Q25 | | Name: | 6-chloranyl-3-[(2-hexyl-2,3-dihydro-1,3-thiazol-4-yl)methyl]quinazolin-4-one | | Formula: | C18 H20 Cl N3 O S | | SMILES: | CCCCCCc1scc(CN2C=Nc3ccc(Cl)cc3C2=O)n1 | | InChi: | InChI=1S/C18H20ClN3OS/c1-2-3-4-5-6-17-21-14(11-24-17)10-22-12-20-16-8-7-13(19)9-15(16)18(22)23/h7-9,11-12H,2-6,10H2,1H3 | | Definition date: | 2020-05-06 | | Last modified: | 2020-09-11 | | Release date: | 2020-09-16 | | Identifier: | 6-chloranyl-3-[(2-hexyl-1,3-thiazol-4-yl)methyl]quinazolin-4-one |
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 | | Q3J | | Name: | 12-(diethylamino)-2,2-bis(fluoranyl)-4,5-dimethyl-5-aza-3-azonia-2-boranuidatricyclo[7.4.0.0^{3,7}]trideca-1(13),3,7,9,11-pentaen-6-one | | Formula: | C16 H20 B F2 N3 O | | SMILES: | CCN(CC)c1ccc2C=C3C(=O)N(C)C(=[N+]3[B-](F)(F)c2c1)C | | InChi: | InChI=1S/C16H20BF2N3O/c1-5-21(6-2)13-8-7-12-9-15-16(23)20(4)11(3)22(15)17(18,19)14(12)10-13/h7-10H,5-6H2,1-4H3 | | Definition date: | 2019-09-13 | | Last modified: | 2020-09-11 | | Release date: | 2020-09-16 | | Identifier: | 12-(diethylamino)-2,2-bis(fluoranyl)-4,5-dimethyl-5-aza-3-azonia-2-boranuidatricyclo[7.4.0.0^{3,7}]trideca-1(13),3,7,9,11-pentaen-6-one |
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 | | DY9 | | Name: | Fluostatin C | | Formula: | C18 H12 O6 | | SMILES: | C[C]12O[CH]1[CH](O)c3c(cc(O)c4c5c(O)cccc5C(=O)c34)C2=O | | InChi: | InChI=1S/C18H12O6/c1-18-16(23)7-5-9(20)12-10-6(3-2-4-8(10)19)14(21)13(12)11(7)15(22)17(18)24-18/h2-5,15,17,19-20,22H,1H3/t15-,17+,18-/m1/s1 | | Definition date: | 2019-09-18 | | Last modified: | 2020-09-11 | | Release date: | 2020-09-16 |
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 | | FJO | | Name: | propane-1,1,1,3-tetrol | | Formula: | C3 H8 O4 | | SMILES: | OCCC(O)(O)O | | InChi: | InChI=1S/C3H8O4/c4-2-1-3(5,6)7/h4-7H,1-2H2 | | Definition date: | 2020-05-22 | | Last modified: | 2020-09-11 | | Release date: | 2020-09-16 | | Identifier: | propane-1,1,1,3-tetrol |
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 | | N1Q | | Name: | 5-[2,3-bis(fluoranyl)phenyl]-~{N}-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1~{H}-indazole-3-carboxamide | | Formula: | C23 H26 F2 N4 O2 | | SMILES: | COCCN1CCC(CC1)CNC(=O)c2n[nH]c3ccc(cc23)c4cccc(F)c4F | | InChi: | InChI=1S/C23H26F2N4O2/c1-31-12-11-29-9-7-15(8-10-29)14-26-23(30)22-18-13-16(5-6-20(18)27-28-22)17-3-2-4-19(24)21(17)25/h2-6,13,15H,7-12,14H2,1H3,(H,26,30)(H,27,28) | | Definition date: | 2019-11-06 | | Last modified: | 2020-09-11 | | Release date: | 2020-09-16 | | Identifier: | 5-[2,3-bis(fluoranyl)phenyl]-~{N}-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1~{H}-indazole-3-carboxamide |
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 | | LN4 | | Name: | 1-[2-fluoranyl-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[(3-sulfamoylphenyl)amino]pyrimidin-4-yl]amino]phenyl]urea | | Formula: | C25 H21 F4 N7 O3 S | | SMILES: | CN(c1ccc(NC(=O)Nc2cc(ccc2F)C(F)(F)F)cc1)c3ccnc(Nc4cccc(c4)[S](N)(=O)=O)n3 | | InChi: | InChI=1S/C25H21F4N7O3S/c1-36(22-11-12-31-23(35-22)32-17-3-2-4-19(14-17)40(30,38)39)18-8-6-16(7-9-18)33-24(37)34-21-13-15(25(27,28)29)5-10-20(21)26/h2-14H,1H3,(H2,30,38,39)(H,31,32,35)(H2,33,34,37) | | Definition date: | 2019-03-05 | | Last modified: | 2020-09-11 | | Release date: | 2020-09-16 | | Identifier: | 1-[2-fluoranyl-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[(3-sulfamoylphenyl)amino]pyrimidin-4-yl]amino]phenyl]urea |
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 | | OQE | | Name: | [2-[2-oxidanylidene-2-(2-phenylethylamino)ethoxy]phenyl]phosphonic acid | | Formula: | C16 H18 N O5 P | | SMILES: | O[P](O)(=O)c1ccccc1OCC(=O)NCCc2ccccc2 | | InChi: | InChI=1S/C16H18NO5P/c18-16(17-11-10-13-6-2-1-3-7-13)12-22-14-8-4-5-9-15(14)23(19,20)21/h1-9H,10-12H2,(H,17,18)(H2,19,20,21) | | Definition date: | 2020-03-27 | | Last modified: | 2020-09-11 | | Release date: | 2020-09-16 | | Identifier: | [2-[2-oxidanylidene-2-(2-phenylethylamino)ethoxy]phenyl]phosphonic acid |
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 | | P7K | | Name: | (3~{R})-8-methoxy-3-methyl-3-oxidanyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione | | Formula: | C20 H16 O5 | | SMILES: | COc1cccc2C(=O)c3c(ccc4C[C](C)(O)CC(=O)c34)C(=O)c12 | | InChi: | InChI=1S/C20H16O5/c1-20(24)8-10-6-7-12-17(15(10)13(21)9-20)19(23)11-4-3-5-14(25-2)16(11)18(12)22/h3-7,24H,8-9H2,1-2H3/t20-/m1/s1 | | Definition date: | 2020-04-16 | | Last modified: | 2020-09-11 | | Release date: | 2020-09-16 | | Identifier: | (3~{R})-8-methoxy-3-methyl-3-oxidanyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione |
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 | | P7Q | | Name: | (3~{R})-8-methoxy-3-methyl-3,6-bis(oxidanyl)-2,4-dihydrobenzo[a]anthracene-1,7,12-trione | | Formula: | C20 H16 O6 | | SMILES: | COc1cccc2C(=O)c3c4C(=O)C[C](C)(O)Cc4cc(O)c3C(=O)c12 | | InChi: | InChI=1S/C20H16O6/c1-20(25)7-9-6-11(21)16-17(14(9)12(22)8-20)18(23)10-4-3-5-13(26-2)15(10)19(16)24/h3-6,21,25H,7-8H2,1-2H3/t20-/m1/s1 | | Definition date: | 2020-04-16 | | Last modified: | 2020-09-11 | | Release date: | 2020-09-16 | | Identifier: | (3~{R})-8-methoxy-3-methyl-3,6-bis(oxidanyl)-2,4-dihydrobenzo[a]anthracene-1,7,12-trione |
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 | | PJK | | Name: | (3~{S})-1-[4-chloranyl-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid | | Formula: | C12 H11 Cl F3 N O2 | | SMILES: | OC(=O)[CH]1CCN(C1)c2ccc(Cl)c(c2)C(F)(F)F | | InChi: | InChI=1S/C12H11ClF3NO2/c13-10-2-1-8(5-9(10)12(14,15)16)17-4-3-7(6-17)11(18)19/h1-2,5,7H,3-4,6H2,(H,18,19)/t7-/m0/s1 | | Definition date: | 2020-04-22 | | Last modified: | 2020-09-11 | | Release date: | 2020-09-16 | | Identifier: | (3~{S})-1-[4-chloranyl-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid |
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 | | 106 | | Name: | 4-[(2Z)-2-(5-bromo-2-oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazinyl]benzene-1-sulfonamide | | Formula: | C14 H11 Br N4 O3 S | | SMILES: | N1C(/C(c2cc(ccc12)Br)=NNc3ccc(cc3)S(=O)(=O)N)=O | | InChi: | InChI=1S/C14H11BrN4O3S/c15-8-1-6-12-11(7-8)13(14(20)17-12)19-18-9-2-4-10(5-3-9)23(16,21)22/h1-7,18H,(H2,16,21,22)(H,17,19,20) | | Definition date: | 2000-10-03 | | Last modified: | 2020-09-09 | | Identifier: | 4-[(2Z)-2-(5-bromo-2-oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazinyl]benzene-1-sulfonamide |
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 | | UK1 | | Name: | 3-{(1S)-1-[5-(2,2-dimethylmorpholin-4-yl)-2-{(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methyl-1H-indazol-5-yl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]-4-methyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-indol-1-yl]butyl}-1,2,4-oxadiazol-5(4H)-one | | Formula: | C47 H49 F2 N11 O5 | | SMILES: | c1(cc(cc(c1F)C)n7c(c2c(CCN(C2C)C(c5cc3c(ccc(c3)N4CCOC(C4)(C)C)n5C(CCC)C6=NOC(N6)=O)=O)n7)N8C=CN(C8=O)c9c(c%10c(cc9)n(C)nc%10)F)C | | InChi: | InChI=1S/C47H49F2N11O5/c1-8-9-37(42-51-45(62)65-53-42)59-34-11-10-30(55-18-19-64-47(5,6)25-55)22-29(34)23-38(59)44(61)56-15-14-33-39(28(56)4)43(60(52-33)31-20-26(2)40(48)27(3)21-31)58-17-16-57(46(58)63)36-13-12-35-32(41(36)49)24-50-54(35)7/h10-13,16-17,20-24,28,37H,8-9,14-15,18-19,25H2,1-7H3,(H,51,53,62)/t28-,37-/m0/s1 | | Definition date: | 2020-05-19 | | Last modified: | 2020-09-04 | | Release date: | 2020-09-09 | | Identifier: | 3-{(1S)-1-[5-(2,2-dimethylmorpholin-4-yl)-2-{(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methyl-1H-indazol-5-yl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]-4-methyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-indol-1-yl]butyl}-1,2,4-oxadiazol-5(4H)-one |
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 | | UK4 | | Name: | 2-[(4-{6-[(4-cyano-2-fluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-{[(2S)-oxetan-2-yl]methyl}-1H-benzimidazole-6-carboxylic acid | | Formula: | C31 H30 F N5 O4 | | SMILES: | C1OC(C1)Cn6c(CN4CCC(c3cccc(OCc2c(cc(cc2)C#N)F)n3)CC4)nc5c6cc(C(O)=O)cc5 | | InChi: | InChI=1S/C31H30FN5O4/c32-25-14-20(16-33)4-5-23(25)19-41-30-3-1-2-26(35-30)21-8-11-36(12-9-21)18-29-34-27-7-6-22(31(38)39)15-28(27)37(29)17-24-10-13-40-24/h1-7,14-15,21,24H,8-13,17-19H2,(H,38,39)/t24-/m0/s1 | | Definition date: | 2020-05-19 | | Last modified: | 2020-09-04 | | Release date: | 2020-09-09 | | Identifier: | 2-[(4-{6-[(4-cyano-2-fluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-{[(2S)-oxetan-2-yl]methyl}-1H-benzimidazole-6-carboxylic acid |
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 | | TZS | | Name: | N-{[1-(6,7-dimethoxy-5,8-dihydroquinazolin-4-yl)piperidin-4-yl]methyl}sulfuric diamide | | Formula: | C16 H25 N5 O4 S | | SMILES: | c21c(ncnc1CC(OC)=C(C2)OC)N3CCC(CC3)CNS(=O)(N)=O | | InChi: | InChI=1S/C16H25N5O4S/c1-24-14-7-12-13(8-15(14)25-2)18-10-19-16(12)21-5-3-11(4-6-21)9-20-26(17,22)23/h10-11,20H,3-9H2,1-2H3,(H2,17,22,23) | | Definition date: | 2020-04-03 | | Last modified: | 2020-09-04 | | Release date: | 2020-09-09 | | Identifier: | N-{[1-(6,7-dimethoxy-5,8-dihydroquinazolin-4-yl)piperidin-4-yl]methyl}sulfuric diamide |
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 | | QTH | | Name: | 1-[(4-phenylphenyl)methyl]-4-pyrrolidin-1-yl-pyridine | | Formula: | C22 H23 N2 | | SMILES: | C1CCN(C1)c2cc[n+](Cc3ccc(cc3)c4ccccc4)cc2 | | InChi: | InChI=1S/C22H23N2/c1-2-6-20(7-3-1)21-10-8-19(9-11-21)18-23-16-12-22(13-17-23)24-14-4-5-15-24/h1-3,6-13,16-17H,4-5,14-15,18H2/q+1 | | Definition date: | 2020-08-06 | | Last modified: | 2020-09-04 | | Release date: | 2020-09-09 | | Identifier: | 1-[(4-phenylphenyl)methyl]-4-pyrrolidin-1-yl-pyridin-1-ium |
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 | | QTK | | Name: | 1-(phenylmethyl)-4-pyrrolidin-1-yl-pyridin-1-ium | | Formula: | C16 H19 N2 | | SMILES: | C1CCN(C1)c2cc[n+](Cc3ccccc3)cc2 | | InChi: | InChI=1S/C16H19N2/c1-2-6-15(7-3-1)14-17-12-8-16(9-13-17)18-10-4-5-11-18/h1-3,6-9,12-13H,4-5,10-11,14H2/q+1 | | Definition date: | 2020-08-07 | | Last modified: | 2020-09-04 | | Release date: | 2020-09-09 | | Identifier: | 1-(phenylmethyl)-4-pyrrolidin-1-yl-pyridin-1-ium |
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 | | U23 | | Name: | URIDINE-5'-MONOPHOSPHATE-2',3'-CYCLIC PHOSPHATE | | Formula: | C9 H12 N2 O11 P2 | | SMILES: | N1(C(=O)NC(=O)C=C1)C3C2C(OP(O2)(=O)O)C(O3)COP(=O)(O)O | | InChi: | InChI=1S/C9H12N2O11P2/c12-5-1-2-11(9(13)10-5)8-7-6(21-24(17,18)22-7)4(20-8)3-19-23(14,15)16/h1-2,4,6-8H,3H2,(H,17,18)(H,10,12,13)(H2,14,15,16)/t4-,6-,7-,8-/m1/s1 | | Definition date: | 2020-07-31 | | Last modified: | 2020-09-04 | | Release date: | 2020-09-09 | | Identifier: | [(2S,3aR,4R,6R,6aR)-6-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-hydroxy-2-oxotetrahydro-2H-2lambda~5~-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]methyl dihydrogen phosphate |
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 | | FWX | | Name: | 2-(ethylamino)-6-[3-(4-propan-2-ylphenyl)propanoyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-4-carboxamide | | Formula: | C22 H29 N5 O2 | | SMILES: | CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc3ccc(cc3)C(C)C | | InChi: | InChI=1S/C22H29N5O2/c1-4-24-22-25-18-11-12-27(13-17(18)20(26-22)21(23)29)19(28)10-7-15-5-8-16(9-6-15)14(2)3/h5-6,8-9,14H,4,7,10-13H2,1-3H3,(H2,23,29)(H,24,25,26) | | Definition date: | 2020-06-29 | | Last modified: | 2020-09-04 | | Release date: | 2020-09-09 | | Identifier: | 2-(ethylamino)-6-[3-(4-propan-2-ylphenyl)propanoyl]-7,8-dihydro-5~{H}-pyrido[4,3-d]pyrimidine-4-carboxamide |
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 | | 9RX | | Name: | 2-[3-[2-(1H-benzimidazol-2-ylamino)-2-oxidanylidene-ethyl]sulfanyl-1H-1,2,4-triazol-5-yl]benzoic acid | | Formula: | C18 H14 N6 O3 S | | SMILES: | OC(=O)c1ccccc1c2[nH]nc(SCC(=O)Nc3[nH]c4ccccc4n3)n2 | | InChi: | InChI=1S/C18H14N6O3S/c25-14(21-17-19-12-7-3-4-8-13(12)20-17)9-28-18-22-15(23-24-18)10-5-1-2-6-11(10)16(26)27/h1-8H,9H2,(H,26,27)(H,22,23,24)(H2,19,20,21,25) | | Definition date: | 2018-07-05 | | Last modified: | 2020-09-04 | | Release date: | 2020-09-09 | | Identifier: | 2-[3-[2-(1~{H}-benzimidazol-2-ylamino)-2-oxidanylidene-ethyl]sulfanyl-1~{H}-1,2,4-triazol-5-yl]benzoic acid |
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 | | GZ6 | | Name: | Guanidinium | | Formula: | C H6 N3 | | SMILES: | C(N)(N)=[NH2+] | | InChi: | InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)/p+1 | | Definition date: | 2020-07-29 | | Last modified: | 2020-09-04 | | Release date: | 2020-09-09 | | Identifier: | diaminomethaniminium |
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