| 5W5 | Name: | methyl 2-[[[(2~{S})-2-[[3-(trifluoromethyloxy)phenyl]carbamoyl]pyrrolidin-1-yl]carbonylamino]methyl]benzoate | Formula: | C22 H22 F3 N3 O5 | SMILES: | COC(=O)c1ccccc1CNC(=O)N2CCC[CH]2C(=O)Nc3cccc(OC(F)(F)F)c3 | InChi: | InChI=1S/C22H22F3N3O5/c1-32-20(30)17-9-3-2-6-14(17)13-26-21(31)28-11-5-10-18(28)19(29)27-15-7-4-8-16(12-15)33-22(23,24)25/h2-4,6-9,12,18H,5,10-11,13H2,1H3,(H,26,31)(H,27,29)/t18-/m0/s1 | Definition date: | 2015-12-15 | Last modified: | 2016-10-21 | Release date: | 2016-10-26 | Identifier: | methyl 2-[[[(2~{S})-2-[[3-(trifluoromethyloxy)phenyl]carbamoyl]pyrrolidin-1-yl]carbonylamino]methyl]benzoate |
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| 5WC | Name: | 1-[2-[(1~{R},3~{S},5~{R})-3-[[(1~{R})-1-(3-chloranyl-2-fluoranyl-phenyl)ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxidanylidene-ethyl]pyrazolo[3,4-c]pyridine-3-carboxamide | Formula: | C23 H22 Cl F N6 O3 | SMILES: | C[CH](NC(=O)[CH]1C[CH]2C[CH]2N1C(=O)Cn3nc(C(N)=O)c4ccncc34)c5cccc(Cl)c5F | InChi: | InChI=1S/C23H22ClFN6O3/c1-11(13-3-2-4-15(24)20(13)25)28-23(34)17-8-12-7-16(12)31(17)19(32)10-30-18-9-27-6-5-14(18)21(29-30)22(26)33/h2-6,9,11-12,16-17H,7-8,10H2,1H3,(H2,26,33)(H,28,34)/t11-,12-,16-,17+/m1/s1 | Definition date: | 2015-12-15 | Last modified: | 2016-10-21 | Release date: | 2016-10-26 | Identifier: | 1-[2-[(1~{R},3~{S},5~{R})-3-[[(1~{R})-1-(3-chloranyl-2-fluoranyl-phenyl)ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxidanylidene-ethyl]pyrazolo[3,4-c]pyridine-3-carboxamide |
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| 5WD | Name: | 3-[(2-aminocarbonyl-1~{H}-indol-5-yl)oxymethyl]benzoic acid | Formula: | C17 H14 N2 O4 | SMILES: | NC(=O)c1[nH]c2ccc(OCc3cccc(c3)C(O)=O)cc2c1 | InChi: | InChI=1S/C17H14N2O4/c18-16(20)15-8-12-7-13(4-5-14(12)19-15)23-9-10-2-1-3-11(6-10)17(21)22/h1-8,19H,9H2,(H2,18,20)(H,21,22) | Definition date: | 2015-12-15 | Last modified: | 2016-10-21 | Release date: | 2016-10-26 | Identifier: | 3-[(2-aminocarbonyl-1~{H}-indol-5-yl)oxymethyl]benzoic acid |
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| 5X1 | Name: | 3-[(4-methylpiperazin-1-yl)methyl]-~{N}-[(4~{R})-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1~{H}-isoquinolin-7-yl]-5-(trifluoromethyl)benzamide | Formula: | C28 H31 F3 N6 O | SMILES: | C[CH]1CN(Cc2cc(NC(=O)c3cc(CN4CCN(C)CC4)cc(c3)C(F)(F)F)ccc12)c5cncnc5 | InChi: | InChI=1S/C28H31F3N6O/c1-19-15-37(25-13-32-18-33-14-25)17-22-12-24(3-4-26(19)22)34-27(38)21-9-20(10-23(11-21)28(29,30)31)16-36-7-5-35(2)6-8-36/h3-4,9-14,18-19H,5-8,15-17H2,1-2H3,(H,34,38)/t19-/m0/s1 | Definition date: | 2015-12-17 | Last modified: | 2016-10-21 | Release date: | 2016-10-26 | Identifier: | 3-[(4-methylpiperazin-1-yl)methyl]-~{N}-[(4~{R})-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1~{H}-isoquinolin-7-yl]-5-(trifluoromethyl)benzamide |
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| 5YA | Name: | 4-naphthalen-1-yl-~{N}-oxidanyl-benzamide | Formula: | C17 H13 N O2 | SMILES: | ONC(=O)c1ccc(cc1)c2cccc3ccccc23 | InChi: | InChI=1S/C17H13NO2/c19-17(18-20)14-10-8-13(9-11-14)16-7-3-5-12-4-1-2-6-15(12)16/h1-11,20H,(H,18,19) | Definition date: | 2016-01-05 | Last modified: | 2016-10-21 | Release date: | 2016-10-26 | Identifier: | 4-naphthalen-1-yl-~{N}-oxidanyl-benzamide |
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| 5LA | Name: | 2-chloranyl-6~{H}-thieno[2,3-b]pyrrole-5-carboxylic acid | Formula: | C7 H4 Cl N O2 S | SMILES: | OC(=O)c1[nH]c2sc(Cl)cc2c1 | InChi: | InChI=1S/C7H4ClNO2S/c8-5-2-3-1-4(7(10)11)9-6(3)12-5/h1-2,9H,(H,10,11) | Definition date: | 2015-10-19 | Last modified: | 2016-10-21 | Release date: | 2016-10-26 | Identifier: | 2-chloranyl-6~{H}-thieno[2,3-b]pyrrole-5-carboxylic acid |
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| 5LP | Name: | 2-[(2-azanyl-4-chloranyl-phenyl)carbamoylamino]-4-methyl-benzoic acid | Formula: | C15 H14 Cl N3 O3 | SMILES: | Cc1ccc(C(O)=O)c(NC(=O)Nc2ccc(Cl)cc2N)c1 | InChi: | InChI=1S/C15H14ClN3O3/c1-8-2-4-10(14(20)21)13(6-8)19-15(22)18-12-5-3-9(16)7-11(12)17/h2-7H,17H2,1H3,(H,20,21)(H2,18,19,22) | Definition date: | 2015-10-20 | Last modified: | 2016-10-21 | Release date: | 2016-10-26 | Identifier: | 2-[(2-azanyl-4-chloranyl-phenyl)carbamoylamino]-4-methyl-benzoic acid |
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| 5M2 | Name: | (~{Z})-4-(4-methyl-1~{H}-indol-5-yl)-2-oxidanyl-4-oxidanylidene-but-2-enoic acid | Formula: | C13 H11 N O4 | SMILES: | Cc1c(ccc2[nH]ccc12)C(=O)C=C(O)C(O)=O | InChi: | InChI=1S/C13H11NO4/c1-7-8-4-5-14-10(8)3-2-9(7)11(15)6-12(16)13(17)18/h2-6,14,16H,1H3,(H,17,18)/b12-6- | Definition date: | 2015-10-21 | Last modified: | 2016-10-21 | Release date: | 2016-10-26 | Identifier: | (~{Z})-4-(4-methyl-1~{H}-indol-5-yl)-2-oxidanyl-4-oxidanylidene-but-2-enoic acid |
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| 5O0 | Name: | 4-[3-[(2-azanyl-4-chloranyl-phenyl)carbamoylamino]phenyl]sulfonyloxybenzoic acid | Formula: | C20 H16 Cl N3 O6 S | SMILES: | Nc1cc(Cl)ccc1NC(=O)Nc2cccc(c2)[S](=O)(=O)Oc3ccc(cc3)C(O)=O | InChi: | InChI=1S/C20H16ClN3O6S/c21-13-6-9-18(17(22)10-13)24-20(27)23-14-2-1-3-16(11-14)31(28,29)30-15-7-4-12(5-8-15)19(25)26/h1-11H,22H2,(H,25,26)(H2,23,24,27) | Definition date: | 2015-10-29 | Last modified: | 2016-10-21 | Release date: | 2016-10-26 | Identifier: | 4-[3-[(2-azanyl-4-chloranyl-phenyl)carbamoylamino]phenyl]sulfonyloxybenzoic acid |
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| 5O3 | Name: | 4-[[3-[(2-azanyl-4-chloranyl-phenyl)carbamoylamino]phenyl]sulfonylamino]benzoic acid | Formula: | C20 H17 Cl N4 O5 S | SMILES: | Nc1cc(Cl)ccc1NC(=O)Nc2cccc(c2)[S](=O)(=O)Nc3ccc(cc3)C(O)=O | InChi: | InChI=1S/C20H17ClN4O5S/c21-13-6-9-18(17(22)10-13)24-20(28)23-15-2-1-3-16(11-15)31(29,30)25-14-7-4-12(5-8-14)19(26)27/h1-11,25H,22H2,(H,26,27)(H2,23,24,28) | Definition date: | 2015-10-29 | Last modified: | 2016-10-21 | Release date: | 2016-10-26 | Identifier: | 4-[[3-[(2-azanyl-4-chloranyl-phenyl)carbamoylamino]phenyl]sulfonylamino]benzoic acid |
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| 3KV | Name: | retinoic acid | Formula: | C20 H28 O2 | SMILES: | C1C(=C(C(C)(CC1)C)[C@H]=[C@H]C(=[C@H]C=CC(=CC(O)=O)C)C)C | InChi: | InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+ | Synonyms: | trans Retinoic acid | Definition date: | 2014-09-08 | Last modified: | 2016-10-18 | Release date: | 2015-04-08 | Identifier: | retinoic acid |
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| J55 | Name: | 1-(2-{(2S)-2-[(6-bromopyridin-2-yl)carbamoyl]-1,3-thiazolidin-3-yl}-2-oxoethyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxamide | Formula: | C18 H16 Br N7 O3 S | SMILES: | O=C(C1SCCN1C(Cn3c2ncccc2c(n3)C(N)=O)=O)Nc4nc(ccc4)Br | InChi: | InChI=1S/C18H16BrN7O3S/c19-11-4-1-5-12(22-11)23-17(29)18-25(7-8-30-18)13(27)9-26-16-10(3-2-6-21-16)14(24-26)15(20)28/h1-6,18H,7-9H2,(H2,20,28)(H,22,23,29)/t18-/m0/s1 | Definition date: | 2016-09-15 | Last modified: | 2016-10-14 | Release date: | 2016-10-19 | Identifier: | 1-(2-{(2S)-2-[(6-bromopyridin-2-yl)carbamoyl]-1,3-thiazolidin-3-yl}-2-oxoethyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxamide |
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| J56 | Name: | (2S)-N-(6-bromopyridin-2-yl)-3-[(1H-indazol-1-yl)acetyl]-1,3-thiazolidine-2-carboxamide | Formula: | C18 H16 Br N5 O2 S | SMILES: | O=C(C1SCCN1C(=O)Cn3c2ccccc2cn3)Nc4nc(ccc4)Br | InChi: | InChI=1S/C18H16BrN5O2S/c19-14-6-3-7-15(21-14)22-17(26)18-23(8-9-27-18)16(25)11-24-13-5-2-1-4-12(13)10-20-24/h1-7,10,18H,8-9,11H2,(H,21,22,26)/t18-/m0/s1 | Definition date: | 2016-09-15 | Last modified: | 2016-10-14 | Release date: | 2016-10-19 | Identifier: | (2S)-N-(6-bromopyridin-2-yl)-3-[(1H-indazol-1-yl)acetyl]-1,3-thiazolidine-2-carboxamide |
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| 78W | Name: | 2-oxidanylidenepropyl ~{N}-(2-chloranyl-6-fluoranyl-phenyl)carbonyl-~{N}'-(4-chlorophenyl)carbamimidothioate | Formula: | C17 H13 Cl2 F N2 O2 S | SMILES: | CC(=O)CSC(NC(=O)c1c(F)cccc1Cl)=Nc2ccc(Cl)cc2 | InChi: | InChI=1S/C17H13Cl2FN2O2S/c1-10(23)9-25-17(21-12-7-5-11(18)6-8-12)22-16(24)15-13(19)3-2-4-14(15)20/h2-8H,9H2,1H3,(H,21,22,24) | Definition date: | 2016-09-14 | Last modified: | 2016-10-14 | Release date: | 2016-10-19 | Identifier: | 2-oxidanylidenepropyl ~{N}-(2-chloranyl-6-fluoranyl-phenyl)carbonyl-~{N}'-(4-chlorophenyl)carbamimidothioate |
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| 7AV | Name: | {2-[(4-chlorophenyl)methoxy]phenyl}{5-[2-(methylamino)-1,3-thiazol-4-yl]-2,3-dihydro-1H-indol-1-yl}methanone | Formula: | C26 H22 Cl N3 O2 S | SMILES: | c1c5c(ccc1c2csc(n2)NC)N(C(c3ccccc3OCc4ccc(cc4)Cl)=O)CC5 | InChi: | InChI=1S/C26H22ClN3O2S/c1-28-26-29-22(16-33-26)18-8-11-23-19(14-18)12-13-30(23)25(31)21-4-2-3-5-24(21)32-15-17-6-9-20(27)10-7-17/h2-11,14,16H,12-13,15H2,1H3,(H,28,29) | Definition date: | 2016-09-26 | Last modified: | 2016-10-14 | Release date: | 2016-10-19 | Identifier: | {2-[(4-chlorophenyl)methoxy]phenyl}{5-[2-(methylamino)-1,3-thiazol-4-yl]-2,3-dihydro-1H-indol-1-yl}methanone |
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| 6G1 | Name: | cyclohexyl{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}methanone | Formula: | C20 H25 N3 O3 S | SMILES: | C1CN(CCN1C(=O)C2CCCCC2)S(=O)(=O)c4c3ccncc3ccc4 | InChi: | InChI=1S/C20H25N3O3S/c24-20(16-5-2-1-3-6-16)22-11-13-23(14-12-22)27(25,26)19-8-4-7-17-15-21-10-9-18(17)19/h4,7-10,15-16H,1-3,5-6,11-14H2 | Definition date: | 2016-04-04 | Last modified: | 2016-10-14 | Release date: | 2016-10-19 | Identifier: | cyclohexyl{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}methanone |
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| RC4 | Name: | 1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-4-yl]-3-(2-methoxy-5-methyl-phenyl)urea | Formula: | C16 H18 B N2 O5 | SMILES: | COc1ccc(C)cc1NC(=O)Nc2ccc3CO[B-](O)(O)c3c2 | InChi: | InChI=1S/C16H18BN2O5/c1-10-3-6-15(23-2)14(7-10)19-16(20)18-12-5-4-11-9-24-17(21,22)13(11)8-12/h3-8,21-22H,9H2,1-2H3,(H2,18,19,20)/q-1 | Definition date: | 2016-08-01 | Last modified: | 2016-10-14 | Release date: | 2016-10-19 | Identifier: | 1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-4-yl]-3-(2-methoxy-5-methyl-phenyl)urea |
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| 6Q8 | Name: | ~{N}-(4-fluorophenyl)-4-(2~{H}-indazol-6-ylsulfamoyl)-3,5-dimethyl-1~{H}-pyrrole-2-carboxamide | Formula: | C20 H18 F N5 O3 S | SMILES: | Cc1[nH]c(c(C)c1[S](=O)(=O)Nc2ccc3c[nH]nc3c2)C(=O)Nc4ccc(F)cc4 | InChi: | InChI=1S/C20H18FN5O3S/c1-11-18(20(27)24-15-7-4-14(21)5-8-15)23-12(2)19(11)30(28,29)26-16-6-3-13-10-22-25-17(13)9-16/h3-10,23,26H,1-2H3,(H,22,25)(H,24,27) | Definition date: | 2016-05-23 | Last modified: | 2016-10-14 | Release date: | 2016-10-19 | Identifier: | ~{N}-(4-fluorophenyl)-4-(2~{H}-indazol-6-ylsulfamoyl)-3,5-dimethyl-1~{H}-pyrrole-2-carboxamide |
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| 6Q9 | Name: | ~{N}-(2~{H}-indazol-6-yl)-3,5-dimethyl-1~{H}-pyrazole-4-sulfonamide | Formula: | C12 H13 N5 O2 S | SMILES: | Cc1[nH]nc(C)c1[S](=O)(=O)Nc2ccc3c[nH]nc3c2 | InChi: | InChI=1S/C12H13N5O2S/c1-7-12(8(2)15-14-7)20(18,19)17-10-4-3-9-6-13-16-11(9)5-10/h3-6,17H,1-2H3,(H,13,16)(H,14,15) | Definition date: | 2016-05-23 | Last modified: | 2016-10-14 | Release date: | 2016-10-19 | Identifier: | ~{N}-(2~{H}-indazol-6-yl)-3,5-dimethyl-1~{H}-pyrazole-4-sulfonamide |
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| 6VH | Name: | (1~{R},3~{S},5~{Z})-5-[2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(6~{R})-1,1,1-tris(fluoranyl)-10-methyl-2,10-bis(oxidanyl)-2-(trifluoromethyl)undeca-3,8-diyn-6-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol | Formula: | C32 H40 F6 O4 | SMILES: | CC(C)(O)C#CC[CH](CC#CC(O)(C(F)(F)F)C(F)(F)F)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C | InChi: | InChI=1S/C32H40F6O4/c1-20-23(18-24(39)19-27(20)40)12-11-22-9-6-16-29(4)25(13-14-26(22)29)21(8-5-15-28(2,3)41)10-7-17-30(42,31(33,34)35)32(36,37)38/h11-12,21,24-27,39-42H,1,6,8-10,13-14,16,18-19H2,2-4H3/b22-11+,23-12-/t21-,24-,25-,26+,27+,29-/m1/s1 | Definition date: | 2016-07-06 | Last modified: | 2016-10-14 | Release date: | 2016-10-19 | Identifier: | (1~{R},3~{S},5~{Z})-5-[2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(6~{R})-1,1,1-tris(fluoranyl)-10-methyl-2,10-bis(oxidanyl)-2-(trifluoromethyl)undeca-3,8-diyn-6-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol |
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| 6ZP | Name: | 2-(6'-oxo-1'-phenyl[1',6'-dihydro[2,3'-bipyridine]]-5'-yl)benzonitrile | Formula: | C23 H15 N3 O | SMILES: | N#Cc1ccccc1C3=CC(c2ncccc2)=CN(C3=O)c4ccccc4 | InChi: | InChI=1S/C23H15N3O/c24-15-17-8-4-5-11-20(17)21-14-18(22-12-6-7-13-25-22)16-26(23(21)27)19-9-2-1-3-10-19/h1-14,16H | Definition date: | 2016-08-01 | Last modified: | 2016-10-14 | Release date: | 2016-10-19 | Identifier: | 2-(6'-oxo-1'-phenyl[1',6'-dihydro[2,3'-bipyridine]]-5'-yl)benzonitrile |
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| 6ZQ | Name: | 3-(2-chlorophenyl)-2-(2-{6-[(diethylamino)methyl]pyridin-2-yl}ethyl)-6-fluoroquinazolin-4(3H)-one | Formula: | C26 H26 Cl F N4 O | SMILES: | Clc1ccccc1N3C(=O)c2cc(F)ccc2N=C3CCc4nc(ccc4)CN(CC)CC | InChi: | InChI=1S/C26H26ClFN4O/c1-3-31(4-2)17-20-9-7-8-19(29-20)13-15-25-30-23-14-12-18(28)16-21(23)26(33)32(25)24-11-6-5-10-22(24)27/h5-12,14,16H,3-4,13,15,17H2,1-2H3 | Definition date: | 2016-08-01 | Last modified: | 2016-10-14 | Release date: | 2016-10-19 | Identifier: | 3-(2-chlorophenyl)-2-(2-{6-[(diethylamino)methyl]pyridin-2-yl}ethyl)-6-fluoroquinazolin-4(3H)-one |
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| 4NJ | Name: | (5S)-3,5-bis(4-chlorobenzyl)-4-(6-chloro-1H-indol-3-yl)-5-hydroxy-1-methyl-1,5-dihydro-2H-pyrrol-2-one | Formula: | C27 H21 Cl3 N2 O2 | SMILES: | C(c1ccc(cc1)Cl)C2(N(C(C(=C2c3cnc4c3ccc(c4)Cl)Cc5ccc(cc5)Cl)=O)C)O | InChi: | InChI=1S/C27H21Cl3N2O2/c1-32-26(33)22(12-16-2-6-18(28)7-3-16)25(23-15-31-24-13-20(30)10-11-21(23)24)27(32,34)14-17-4-8-19(29)9-5-17/h2-11,13,15,31,34H,12,14H2,1H3/t27-/m0/s1 | Definition date: | 2015-04-21 | Last modified: | 2016-10-14 | Release date: | 2016-10-19 | Identifier: | (5S)-3,5-bis(4-chlorobenzyl)-4-(6-chloro-1H-indol-3-yl)-5-hydroxy-1-methyl-1,5-dihydro-2H-pyrrol-2-one |
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| 4NX | Name: | (5R)-3,5-bis(4-chlorobenzyl)-4-(6-chloro-1H-indol-3-yl)-5-hydroxyfuran-2(5H)-one | Formula: | C26 H18 Cl3 N O3 | SMILES: | Clc1ccc(cc1)CC2=C(C(OC2=O)(O)Cc3ccc(cc3)Cl)c4cnc5cc(Cl)ccc45 | InChi: | InChI=1S/C26H18Cl3NO3/c27-17-5-1-15(2-6-17)11-21-24(22-14-30-23-12-19(29)9-10-20(22)23)26(32,33-25(21)31)13-16-3-7-18(28)8-4-16/h1-10,12,14,30,32H,11,13H2/t26-/m1/s1 | Definition date: | 2015-04-23 | Last modified: | 2016-10-14 | Release date: | 2016-10-19 | Identifier: | (5R)-3,5-bis(4-chlorobenzyl)-4-(6-chloro-1H-indol-3-yl)-5-hydroxyfuran-2(5H)-one |
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| 5JV | Name: | 4-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]pent-4-enoic acid | Formula: | C13 H17 N2 O7 P | SMILES: | O=C(O)CC/C(N=Cc1c(cnc(c1O)C)COP(O)(O)=O)=C | InChi: | InChI=1S/C13H17N2O7P/c1-8(3-4-12(16)17)14-6-11-10(7-22-23(19,20)21)5-15-9(2)13(11)18/h5-6,18H,1,3-4,7H2,2H3,(H,16,17)(H2,19,20,21)/b14-6+ | Definition date: | 2015-10-05 | Last modified: | 2016-10-14 | Release date: | 2016-10-19 | Identifier: | 4-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]pent-4-enoic acid |
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