| GZH | Name: | 1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-[2-(4-sulfamoylphenyl)ethyl]urea | Formula: | C16 H15 Cl F3 N3 O3 S | SMILES: | N[S](=O)(=O)c1ccc(CCNC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)cc1 | InChi: | InChI=1S/C16H15ClF3N3O3S/c17-14-6-3-11(9-13(14)16(18,19)20)23-15(24)22-8-7-10-1-4-12(5-2-10)27(21,25)26/h1-6,9H,7-8H2,(H2,21,25,26)(H2,22,23,24) | Definition date: | 2018-10-26 | Last modified: | 2019-11-15 | Release date: | 2019-11-20 | Identifier: | 1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-[2-(4-sulfamoylphenyl)ethyl]urea |
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| H0W | Name: | 6-chloranyl-3-[3-[(1~{S})-1-(4-chlorophenyl)ethyl]-5-phenyl-imidazol-4-yl]-~{N}-[2-[4-(2-oxidanylidene-1,3-oxazinan-3-yl)piperidin-1-yl]pyridin-3-yl]-1~{H}-indole-2-carboxamide | Formula: | C40 H37 Cl2 N7 O3 | SMILES: | C[CH](n1cnc(c2ccccc2)c1c3c([nH]c4cc(Cl)ccc34)C(=O)Nc5cccnc5N6CCC(CC6)N7CCCOC7=O)c8ccc(Cl)cc8 | InChi: | InChI=1S/C40H37Cl2N7O3/c1-25(26-10-12-28(41)13-11-26)49-24-44-35(27-7-3-2-4-8-27)37(49)34-31-15-14-29(42)23-33(31)45-36(34)39(50)46-32-9-5-18-43-38(32)47-20-16-30(17-21-47)48-19-6-22-52-40(48)51/h2-5,7-15,18,23-25,30,45H,6,16-17,19-22H2,1H3,(H,46,50)/t25-/m0/s1 | Definition date: | 2018-11-01 | Last modified: | 2019-11-15 | Release date: | 2019-11-20 | Identifier: | 6-chloranyl-3-[3-[(1~{S})-1-(4-chlorophenyl)ethyl]-5-phenyl-imidazol-4-yl]-~{N}-[2-[4-(2-oxidanylidene-1,3-oxazinan-3-yl)piperidin-1-yl]pyridin-3-yl]-1~{H}-indole-2-carboxamide |
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| H1Z | Name: | 4-butoxybenzenesulfonamide | Formula: | C10 H15 N O3 S | SMILES: | CCCCOc1ccc(cc1)[S](N)(=O)=O | InChi: | InChI=1S/C10H15NO3S/c1-2-3-8-14-9-4-6-10(7-5-9)15(11,12)13/h4-7H,2-3,8H2,1H3,(H2,11,12,13) | Definition date: | 2018-11-05 | Last modified: | 2019-11-15 | Release date: | 2019-11-20 | Identifier: | 4-butoxybenzenesulfonamide |
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| H3B | Name: | 3-trimethylsilylpropane-1-sulfonic acid | Formula: | C6 H16 O3 S Si | SMILES: | C[Si](C)(C)CCC[S](O)(=O)=O | InChi: | InChI=1S/C6H16O3SSi/c1-11(2,3)6-4-5-10(7,8)9/h4-6H2,1-3H3,(H,7,8,9) | Definition date: | 2018-11-12 | Last modified: | 2019-11-15 | Release date: | 2019-11-20 | Identifier: | 3-trimethylsilylpropane-1-sulfonic acid |
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| H4N | Name: | 5-bromanyl-1~{H}-indole | Formula: | C8 H6 Br N | SMILES: | Brc1ccc2[nH]ccc2c1 | InChi: | InChI=1S/C8H6BrN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H | Definition date: | 2018-11-15 | Last modified: | 2019-11-15 | Release date: | 2019-11-20 | Identifier: | 5-bromanyl-1~{H}-indole |
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| HJB | Name: | 3-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-5-yl]propanoic acid | Formula: | C10 H12 B O5 | SMILES: | OC(=O)CCc1cccc2CO[B-](O)(O)c12 | InChi: | InChI=1S/C10H12BO5/c12-9(13)5-4-7-2-1-3-8-6-16-11(14,15)10(7)8/h1-3,14-15H,4-6H2,(H,12,13)/q-1 | Definition date: | 2018-12-07 | Last modified: | 2019-11-15 | Release date: | 2019-11-20 | Identifier: | 3-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-5-yl]propanoic acid |
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| HLH | Name: | 2-heptyl-1~{H}-quinolin-4-one | Formula: | C16 H21 N O | SMILES: | CCCCCCCC1=CC(=O)c2ccccc2N1 | InChi: | InChI=1S/C16H21NO/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17-13/h7-8,10-12H,2-6,9H2,1H3,(H,17,18) | Definition date: | 2018-12-13 | Last modified: | 2019-11-15 | Release date: | 2019-11-20 | Identifier: | 2-heptyl-1~{H}-quinolin-4-one |
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| HLK | Name: | ~{N}4-[(4-fluorophenyl)methyl]-6-(trifluoromethyl)pyridine-2,4-diamine | Formula: | C13 H11 F4 N3 | SMILES: | Nc1cc(NCc2ccc(F)cc2)cc(n1)C(F)(F)F | InChi: | InChI=1S/C13H11F4N3/c14-9-3-1-8(2-4-9)7-19-10-5-11(13(15,16)17)20-12(18)6-10/h1-6H,7H2,(H3,18,19,20) | Definition date: | 2018-12-13 | Last modified: | 2019-11-15 | Release date: | 2019-11-20 | Identifier: | ~{N}4-[(4-fluorophenyl)methyl]-6-(trifluoromethyl)pyridine-2,4-diamine |
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| HLQ | Name: | ~{N}4-[3-(4-fluorophenyl)propyl]-6-(trifluoromethyl)pyridine-2,4-diamine | Formula: | C15 H15 F4 N3 | SMILES: | Nc1cc(NCCCc2ccc(F)cc2)cc(n1)C(F)(F)F | InChi: | InChI=1S/C15H15F4N3/c16-11-5-3-10(4-6-11)2-1-7-21-12-8-13(15(17,18)19)22-14(20)9-12/h3-6,8-9H,1-2,7H2,(H3,20,21,22) | Definition date: | 2018-12-13 | Last modified: | 2019-11-15 | Release date: | 2019-11-20 | Identifier: | ~{N}4-[3-(4-fluorophenyl)propyl]-6-(trifluoromethyl)pyridine-2,4-diamine |
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| FOZ | Name: | N-[4-({[(6S)-2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid | Formula: | C20 H23 N7 O7 | SMILES: | O=C(O)C(NC(=O)c1ccc(cc1)NCC2N(C=O)C=3C(=O)N=C(NC=3NC2)N)CCC(=O)O | InChi: | InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13-/m0/s1 | Definition date: | 2011-09-12 | Last modified: | 2019-11-12 | Identifier: | N-[4-({[(6S)-2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid |
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| GV7 | Name: | 4-[(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenol | Formula: | C12 H11 N5 O | SMILES: | n12c(cc(C)nc1ncn2)Nc3ccc(O)cc3 | InChi: | InChI=1S/C12H11N5O/c1-8-6-11(17-12(15-8)13-7-14-17)16-9-2-4-10(18)5-3-9/h2-7,16,18H,1H3 | Definition date: | 2018-06-01 | Last modified: | 2019-11-12 | Release date: | 2019-04-10 | Identifier: | 4-[(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenol |
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| K8D | Name: | 4-(methylamino)benzene-1,2-dicarboxylic acid | Formula: | C9 H9 N O4 | SMILES: | c1(cc(NC)ccc1C(O)=O)C(O)=O | InChi: | InChI=1S/C9H9NO4/c1-10-5-2-3-6(8(11)12)7(4-5)9(13)14/h2-4,10H,1H3,(H,11,12)(H,13,14) | Definition date: | 2018-11-08 | Last modified: | 2019-11-08 | Release date: | 2019-11-13 | Identifier: | 4-(methylamino)benzene-1,2-dicarboxylic acid |
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| K8G | Name: | 4-nitrobenzene-1,2-dicarboxylic acid | Formula: | C8 H5 N O6 | SMILES: | C(O)(c1c(C(O)=O)ccc([N+](=O)[O-])c1)=O | InChi: | InChI=1S/C8H5NO6/c10-7(11)5-2-1-4(9(14)15)3-6(5)8(12)13/h1-3H,(H,10,11)(H,12,13) | Definition date: | 2018-11-08 | Last modified: | 2019-11-08 | Release date: | 2019-11-13 | Identifier: | 4-nitrobenzene-1,2-dicarboxylic acid |
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| K8J | Name: | 4-fluorobenzene-1,2-dicarboxylic acid | Formula: | C8 H5 F O4 | SMILES: | c1(cc(ccc1C(O)=O)F)C(O)=O | InChi: | InChI=1S/C8H5FO4/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3H,(H,10,11)(H,12,13) | Definition date: | 2018-11-08 | Last modified: | 2019-11-08 | Release date: | 2019-11-13 | Identifier: | 4-fluorobenzene-1,2-dicarboxylic acid |
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| KAY | Name: | 4-methylbenzene-1,2-dicarboxylic acid | Formula: | C9 H8 O4 | SMILES: | C(c1cc(C)ccc1C(O)=O)(O)=O | InChi: | InChI=1S/C9H8O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13) | Definition date: | 2018-11-16 | Last modified: | 2019-11-08 | Release date: | 2019-11-13 | Identifier: | 4-methylbenzene-1,2-dicarboxylic acid |
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| KB4 | Name: | 4-(2-chloropyrido[3,2-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one | Formula: | C16 H12 Cl N5 O2 | SMILES: | n4c1cccnc1c(N2c3c(NC(=O)C2)cc(OC)cc3)nc4Cl | InChi: | InChI=1S/C16H12ClN5O2/c1-24-9-4-5-12-11(7-9)19-13(23)8-22(12)15-14-10(3-2-6-18-14)20-16(17)21-15/h2-7H,8H2,1H3,(H,19,23) | Definition date: | 2018-11-19 | Last modified: | 2019-11-08 | Release date: | 2019-11-13 | Identifier: | 4-(2-chloropyrido[3,2-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one |
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| KHS | Name: | N-{2-[(2-chlorophenyl)sulfanyl]ethyl}-2-methyl-2-{[5-(trifluoromethyl)pyridin-2-yl]sulfonyl}propanamide | Formula: | C18 H18 Cl F3 N2 O3 S2 | SMILES: | Clc1ccccc1SCCNC(=O)C(C)(C)S(=O)(=O)c2ccc(cn2)C(F)(F)F | InChi: | InChI=1S/C18H18ClF3N2O3S2/c1-17(2,16(25)23-9-10-28-14-6-4-3-5-13(14)19)29(26,27)15-8-7-12(11-24-15)18(20,21)22/h3-8,11H,9-10H2,1-2H3,(H,23,25) | Definition date: | 2018-12-07 | Last modified: | 2019-11-08 | Release date: | 2019-11-13 | Identifier: | N-{2-[(2-chlorophenyl)sulfanyl]ethyl}-2-methyl-2-{[5-(trifluoromethyl)pyridin-2-yl]sulfonyl}propanamide |
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| KS8 | Name: | fosinoprilat | Formula: | C23 H34 N O5 P | SMILES: | OC(=O)[CH]1C[CH](CN1C(=O)C[P](O)(=O)CCCCc2ccccc2)C3CCCCC3 | InChi: | InChI=1S/C23H34NO5P/c25-22(17-30(28,29)14-8-7-11-18-9-3-1-4-10-18)24-16-20(15-21(24)23(26)27)19-12-5-2-6-13-19/h1,3-4,9-10,19-21H,2,5-8,11-17H2,(H,26,27)(H,28,29)/t20-,21+/m1/s1 | Definition date: | 2019-06-19 | Last modified: | 2019-11-08 | Release date: | 2019-11-13 | Identifier: | (2~{S},4~{S})-4-cyclohexyl-1-[2-[oxidanyl(4-phenylbutyl)phosphoryl]ethanoyl]pyrrolidine-2-carboxylic acid |
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| KSN | Name: | (2~{S})-2-[[(4~{S})-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]pentanedioic acid | Formula: | C10 H16 N2 O7 | SMILES: | N[CH](CCC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O | InChi: | InChI=1S/C10H16N2O7/c11-5(9(16)17)1-3-7(13)12-6(10(18)19)2-4-8(14)15/h5-6H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/t5-,6-/m0/s1 | Definition date: | 2019-06-20 | Last modified: | 2019-11-08 | Release date: | 2019-11-13 | Identifier: | (2~{S})-2-[[(4~{S})-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]pentanedioic acid |
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| M4J | Name: | N-{4-[5-(phenanthren-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}glycinamide | Formula: | C26 H19 F3 N4 O | SMILES: | c5cc4c3c(cc(c2n(c1ccc(NC(=O)CN)cc1)nc(C(F)(F)F)c2)cc3)ccc4cc5 | InChi: | InChI=1S/C26H19F3N4O/c27-26(28,29)24-14-23(33(32-24)20-10-8-19(9-11-20)31-25(34)15-30)18-7-12-22-17(13-18)6-5-16-3-1-2-4-21(16)22/h1-14H,15,30H2,(H,31,34) | Definition date: | 2019-03-22 | Last modified: | 2019-11-08 | Release date: | 2019-11-13 | Identifier: | N-{4-[5-(phenanthren-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}glycinamide |
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| M8Z | Name: | 2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[3,5-bis(2-cyanopropan-2-yl)phenyl]amino]pyrimidine-5-carboxamide | Formula: | C24 H30 N8 O | SMILES: | CC(C)(C#N)c1cc(Nc2nc(ncc2C(N)=O)N3CCC[CH](N)C3)cc(c1)C(C)(C)C#N | InChi: | InChI=1S/C24H30N8O/c1-23(2,13-25)15-8-16(24(3,4)14-26)10-18(9-15)30-21-19(20(28)33)11-29-22(31-21)32-7-5-6-17(27)12-32/h8-11,17H,5-7,12,27H2,1-4H3,(H2,28,33)(H,29,30,31)/t17-/m0/s1 | Definition date: | 2019-10-08 | Last modified: | 2019-11-08 | Release date: | 2019-11-13 | Identifier: | 2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[3,5-bis(2-cyanopropan-2-yl)phenyl]amino]pyrimidine-5-carboxamide |
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| M92 | Name: | 2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[2,6-di(propan-2-yl)pyridin-4-yl]amino]pyrimidine-5-carboxamide | Formula: | C21 H31 N7 O | SMILES: | CC(C)c1cc(Nc2nc(ncc2C(N)=O)N3CCC[CH](N)C3)cc(n1)C(C)C | InChi: | InChI=1S/C21H31N7O/c1-12(2)17-8-15(9-18(26-17)13(3)4)25-20-16(19(23)29)10-24-21(27-20)28-7-5-6-14(22)11-28/h8-10,12-14H,5-7,11,22H2,1-4H3,(H2,23,29)(H,24,25,26,27)/t14-/m0/s1 | Definition date: | 2019-10-08 | Last modified: | 2019-11-08 | Release date: | 2019-11-13 | Identifier: | 2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[2,6-di(propan-2-yl)pyridin-4-yl]amino]pyrimidine-5-carboxamide |
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| NJS | Name: | Itaconyl coenzyme A | Formula: | C26 H42 N7 O19 P3 S | SMILES: | C/C(C(=O)O)=C/C(=O)SCCNC(O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O | InChi: | InChI=1S/C26H42N7O19P3S/c1-13(25(39)40)8-16(35)56-7-6-28-15(34)4-5-29-23(38)20(37)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h8,11-12,14-15,18-20,24,28,34,36-37H,4-7,9-10H2,1-3H3,(H,29,38)(H,39,40)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b13-8-/t14-,15+,18-,19-,20+,24-/m1/s1 | Definition date: | 2019-05-14 | Last modified: | 2019-11-08 | Release date: | 2019-11-13 | Identifier: | 5'-O-[(S)-{[(S)-[(3R)-4-({(3S)-3-[(2-{[(2Z)-3-carboxybut-2-enoyl]sulfanyl}ethyl)amino]-3-hydroxypropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine 3'-(dihydrogen phosphate) |
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| OKM | Name: | 4-(ethylamino)-6-[(propan-2-yl)amino]-1,3,5-triazin-2-ol | Formula: | C8 H15 N5 O | SMILES: | CC(Nc1nc(nc(NCC)n1)O)C | InChi: | InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) | Definition date: | 2019-06-26 | Last modified: | 2019-11-08 | Release date: | 2019-11-13 | Identifier: | 4-(ethylamino)-6-[(propan-2-yl)amino]-1,3,5-triazin-2-ol |
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| PJM | Name: | N-[(1R)-1-(3-chloro-4'-fluoro[1,1'-biphenyl]-4-yl)-2-(1H-imidazol-1-yl)ethyl]-4-{5-[3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl}benzamide | Formula: | C36 H23 Cl F3 N7 O2 | SMILES: | c1(ncncc1F)c2cc(F)cc(c2)c3oc(nn3)c4ccc(cc4)C(=O)NC(Cn5ccnc5)c6c(Cl)cc(cc6)c7ccc(F)cc7 | InChi: | InChI=1S/C36H23ClF3N7O2/c37-30-16-24(21-5-8-27(38)9-6-21)7-10-29(30)32(18-47-12-11-41-20-47)44-34(48)22-1-3-23(4-2-22)35-45-46-36(49-35)26-13-25(14-28(39)15-26)33-31(40)17-42-19-43-33/h1-17,19-20,32H,18H2,(H,44,48)/t32-/m0/s1 | Definition date: | 2019-08-09 | Last modified: | 2019-11-08 | Release date: | 2019-11-13 | Identifier: | N-[(1R)-1-(3-chloro-4'-fluoro[1,1'-biphenyl]-4-yl)-2-(1H-imidazol-1-yl)ethyl]-4-{5-[3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl}benzamide |
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