 | | 8EW | | Name: | 3-methylpent-2-enedioic acid | | Formula: | C6 H8 O4 | | SMILES: | CC(CC(O)=O)=CC(O)=O | | InChi: | InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10) | | Definition date: | 2017-02-02 | | Last modified: | 2017-05-26 | | Release date: | 2017-05-31 | | Identifier: | 3-methylpent-2-enedioic acid |
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 | | 8EZ | | Name: | (1~{R},2~{S})-2-methylcyclohexane-1-carboxylic acid | | Formula: | C8 H14 O2 | | SMILES: | C[CH]1CCCC[CH]1C(O)=O | | InChi: | InChI=1S/C8H14O2/c1-6-4-2-3-5-7(6)8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/t6-,7+/m0/s1 | | Definition date: | 2017-02-02 | | Last modified: | 2017-05-26 | | Release date: | 2017-05-31 | | Identifier: | (1~{R},2~{S})-2-methylcyclohexane-1-carboxylic acid |
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 | | 8FK | | Name: | (2~{S})-~{N}-(5-methyl-6-oxidanylidene-benzo[b][1,4]benzothiazepin-2-yl)oxolane-2-carboxamide | | Formula: | C19 H18 N2 O3 S | | SMILES: | CN1C(=O)c2ccccc2Sc3cc(NC(=O)[CH]4CCCO4)ccc13 | | InChi: | InChI=1S/C19H18N2O3S/c1-21-14-9-8-12(20-18(22)15-6-4-10-24-15)11-17(14)25-16-7-3-2-5-13(16)19(21)23/h2-3,5,7-9,11,15H,4,6,10H2,1H3,(H,20,22)/t15-/m0/s1 | | Definition date: | 2017-02-06 | | Last modified: | 2017-05-26 | | Release date: | 2017-05-31 | | Identifier: | (2~{S})-~{N}-(5-methyl-6-oxidanylidene-benzo[b][1,4]benzothiazepin-2-yl)oxolane-2-carboxamide |
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 | | 8FN | | Name: | 5-cyclopropyl-2-(5-pyrazin-2-yl-1,2,4-oxadiazol-3-yl)benzo[b][1,4]benzothiazepin-6-one | | Formula: | C22 H15 N5 O2 S | | SMILES: | O=C1N(C2CC2)c3ccc(cc3Sc4ccccc14)c5noc(n5)c6cnccn6 | | InChi: | InChI=1S/C22H15N5O2S/c28-22-15-3-1-2-4-18(15)30-19-11-13(5-8-17(19)27(22)14-6-7-14)20-25-21(29-26-20)16-12-23-9-10-24-16/h1-5,8-12,14H,6-7H2 | | Definition date: | 2017-02-06 | | Last modified: | 2017-05-26 | | Release date: | 2017-05-31 | | Identifier: | 5-cyclopropyl-2-(5-pyrazin-2-yl-1,2,4-oxadiazol-3-yl)benzo[b][1,4]benzothiazepin-6-one |
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 | | 8HZ | | Name: | 4-[8-methyl-3-[(4-methylphenyl)amino]imidazo[1,2-a]pyridin-2-yl]phenol | | Formula: | C21 H19 N3 O | | SMILES: | Cc1ccc(Nc2n3cccc(C)c3nc2c4ccc(O)cc4)cc1 | | InChi: | InChI=1S/C21H19N3O/c1-14-5-9-17(10-6-14)22-21-19(16-7-11-18(25)12-8-16)23-20-15(2)4-3-13-24(20)21/h3-13,22,25H,1-2H3 | | Definition date: | 2017-02-08 | | Last modified: | 2017-05-26 | | Release date: | 2017-05-31 | | Identifier: | 4-[8-methyl-3-[(4-methylphenyl)amino]imidazo[1,2-a]pyridin-2-yl]phenol |
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 | | 8LD | | Name: | 2,2'-oxydi(ethyn-1-ol) | | Formula: | C4 H2 O3 | | SMILES: | OC#COC#CO | | InChi: | InChI=1S/C4H2O3/c5-1-3-7-4-2-6/h5-6H | | Definition date: | 2017-02-13 | | Last modified: | 2017-05-26 | | Release date: | 2017-05-31 | | Identifier: | 2,2'-oxydi(ethyn-1-ol) |
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 | | 9H8 | | Name: | 1,1,1-tris(fluoranyl)-~{N}-[[(2~{S})-pyrrolidin-2-yl]methyl]methanesulfonamide | | Formula: | C6 H11 F3 N2 O2 S | | SMILES: | FC(F)(F)[S](=O)(=O)NC[CH]1CCCN1 | | InChi: | InChI=1S/C6H11F3N2O2S/c7-6(8,9)14(12,13)11-4-5-2-1-3-10-5/h5,10-11H,1-4H2/t5-/m0/s1 | | Definition date: | 2017-05-18 | | Last modified: | 2017-05-26 | | Release date: | 2017-05-31 | | Identifier: | 1,1,1-tris(fluoranyl)-~{N}-[[(2~{S})-pyrrolidin-2-yl]methyl]methanesulfonamide |
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 | | 6Q6 | | Name: | (3S)-3-(2H-1,3-benzodioxol-5-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one | | Formula: | C25 H31 N O6 | | SMILES: | N1(CC(CC(C1)C)C)C(=O)CC(c2cc3c(cc2)OCO3)c4c(OC)cc(cc4O)OC | | InChi: | InChI=1S/C25H31NO6/c1-15-7-16(2)13-26(12-15)24(28)11-19(17-5-6-21-22(8-17)32-14-31-21)25-20(27)9-18(29-3)10-23(25)30-4/h5-6,8-10,15-16,19,27H,7,11-14H2,1-4H3/t15-,16+,19-/m0/s1 | | Definition date: | 2016-05-20 | | Last modified: | 2017-05-26 | | Release date: | 2017-05-31 | | Identifier: | (3S)-3-(2H-1,3-benzodioxol-5-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one |
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 | | 6QP | | Name: | 2-chloranyl-6-fluoranyl-~{N}-[(2~{R})-4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide | | Formula: | C22 H17 Cl F2 N2 O5 S | | SMILES: | OC[CH]1CN(c2cc(NC(=O)c3c(F)cccc3Cl)ccc2O1)[S](=O)(=O)c4ccc(F)cc4 | | InChi: | InChI=1S/C22H17ClF2N2O5S/c23-17-2-1-3-18(25)21(17)22(29)26-14-6-9-20-19(10-14)27(11-15(12-28)32-20)33(30,31)16-7-4-13(24)5-8-16/h1-10,15,28H,11-12H2,(H,26,29)/t15-/m1/s1 | | Definition date: | 2016-05-25 | | Last modified: | 2017-05-26 | | Release date: | 2017-05-31 | | Identifier: | 2-chloranyl-6-fluoranyl-~{N}-[(2~{R})-4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide |
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 | | 6QW | | Name: | ~{N}-[[3-methyl-4-(4-methylsulfonylphenyl)phenyl]methyl]-~{N}-(2-methylpropyl)-1-phenyl-methanesulfonamide | | Formula: | C26 H31 N O4 S2 | | SMILES: | CC(C)CN(Cc1ccc(c(C)c1)c2ccc(cc2)[S](C)(=O)=O)[S](=O)(=O)Cc3ccccc3 | | InChi: | InChI=1S/C26H31NO4S2/c1-20(2)17-27(33(30,31)19-22-8-6-5-7-9-22)18-23-10-15-26(21(3)16-23)24-11-13-25(14-12-24)32(4,28)29/h5-16,20H,17-19H2,1-4H3 | | Definition date: | 2016-05-26 | | Last modified: | 2017-05-26 | | Release date: | 2017-05-31 | | Identifier: | ~{N}-[[3-methyl-4-(4-methylsulfonylphenyl)phenyl]methyl]-~{N}-(2-methylpropyl)-1-phenyl-methanesulfonamide |
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 | | 6S6 | | Name: | (1~{S},2~{R},3~{S},4~{S},5~{S},6~{R})-2-(8-azidooctylamino)-3,4,5,6-tetrakis(oxidanyl)cyclohexane-1-carboxylic acid | | Formula: | C15 H28 N4 O6 | | SMILES: | O[CH]1[CH](O)[CH](O)[CH]([CH](NCCCCCCCCN=[N+]=[N-])[CH]1O)C(O)=O | | InChi: | InChI=1S/C15H28N4O6/c16-19-18-8-6-4-2-1-3-5-7-17-10-9(15(24)25)11(20)13(22)14(23)12(10)21/h9-14,17,20-23H,1-8H2,(H,24,25)/t9-,10+,11+,12-,13-,14-/m0/s1 | | Definition date: | 2016-06-13 | | Last modified: | 2017-05-26 | | Release date: | 2017-05-31 | | Identifier: | (1~{S},2~{R},3~{S},4~{S},5~{S},6~{R})-2-(8-azidooctylamino)-3,4,5,6-tetrakis(oxidanyl)cyclohexane-1-carboxylic acid |
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 | | 6UO | | Name: | 2-[(2~{S})-1-(phenylmethyl)sulfonylpiperidin-2-yl]carbonyloxyethyl pyridine-3-carboxylate | | Formula: | C21 H24 N2 O6 S | | SMILES: | O=C(OCCOC(=O)c1cccnc1)[CH]2CCCCN2[S](=O)(=O)Cc3ccccc3 | | InChi: | InChI=1S/C21H24N2O6S/c24-20(18-9-6-11-22-15-18)28-13-14-29-21(25)19-10-4-5-12-23(19)30(26,27)16-17-7-2-1-3-8-17/h1-3,6-9,11,15,19H,4-5,10,12-14,16H2/t19-/m0/s1 | | Definition date: | 2016-06-28 | | Last modified: | 2017-05-26 | | Release date: | 2017-05-31 | | Identifier: | 2-[(2~{S})-1-(phenylmethyl)sulfonylpiperidin-2-yl]carbonyloxyethyl pyridine-3-carboxylate |
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 | | 6Z2 | | Name: | 7-[(1~{S})-1-(4-fluorophenyl)ethyl]-5,5-dimethyl-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one | | Formula: | C21 H20 F N5 O | | SMILES: | C[CH](N1C(=O)C(C)(C)c2cnc(Nc3cccnc3)nc12)c4ccc(F)cc4 | | InChi: | InChI=1S/C21H20FN5O/c1-13(14-6-8-15(22)9-7-14)27-18-17(21(2,3)19(27)28)12-24-20(26-18)25-16-5-4-10-23-11-16/h4-13H,1-3H3,(H,24,25,26)/t13-/m0/s1 | | Definition date: | 2016-07-27 | | Last modified: | 2017-05-26 | | Release date: | 2017-05-31 | | Identifier: | 7-[(1~{S})-1-(4-fluorophenyl)ethyl]-5,5-dimethyl-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one |
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 | | 6Z5 | | Name: | 5,5-dimethyl-7-[(1~{S})-4-oxidanyl-1~{H}-inden-1-yl]-2-phenylazanyl-pyrrolo[2,3-d]pyrimidin-6-one | | Formula: | C23 H20 N4 O2 | | SMILES: | CC1(C)C(=O)N([CH]2C=Cc3c(O)cccc23)c4nc(Nc5ccccc5)ncc14 | | InChi: | InChI=1S/C23H20N4O2/c1-23(2)17-13-24-22(25-14-7-4-3-5-8-14)26-20(17)27(21(23)29)18-12-11-16-15(18)9-6-10-19(16)28/h3-13,18,28H,1-2H3,(H,24,25,26)/t18-/m0/s1 | | Definition date: | 2016-07-27 | | Last modified: | 2017-05-26 | | Release date: | 2017-05-31 | | Identifier: | 5,5-dimethyl-7-[(1~{S})-4-oxidanyl-1~{H}-inden-1-yl]-2-phenylazanyl-pyrrolo[2,3-d]pyrimidin-6-one |
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 | | YRA | | Name: | 3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propanamide | | Formula: | C16 H17 Cl N2 O | | SMILES: | NC(=O)CCNCc1ccc(c(Cl)c1)c2ccccc2 | | InChi: | InChI=1S/C16H17ClN2O/c17-15-10-12(11-19-9-8-16(18)20)6-7-14(15)13-4-2-1-3-5-13/h1-7,10,19H,8-9,11H2,(H2,18,20) | | Definition date: | 2016-12-14 | | Last modified: | 2017-05-19 | | Release date: | 2017-05-24 | | Identifier: | 3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propanamide |
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 | | YTX | | Name: | 2-(3-methoxy-4-oxidanyl-phenyl)ethanoic acid | | Formula: | C9 H10 O4 | | SMILES: | COc1cc(CC(O)=O)ccc1O | | InChi: | InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) | | Definition date: | 2016-12-14 | | Last modified: | 2017-05-19 | | Release date: | 2017-05-24 | | Identifier: | 2-(3-methoxy-4-oxidanyl-phenyl)ethanoic acid |
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 | | WOT | | Name: | phenylazanium | | Formula: | C6 H8 N | | SMILES: | [NH3+]c1ccccc1 | | InChi: | InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2/p+1 | | Definition date: | 2016-12-22 | | Last modified: | 2017-05-19 | | Release date: | 2017-05-24 | | Identifier: | phenylazanium |
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 | | 74G | | Name: | 4-{[(2S)-3-{2,16-dioxo-20-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-2,3-dihydro-1,3-benzothiazol-2-yl]methyl}-1-methylquinolin-1-ium | | Formula: | C38 H51 N6 O6 S2 | | SMILES: | C12NC(NC1C(SC2)CCCCC(NCCOCCOCCOCCNC(=O)CN3C(Sc4c3cccc4)Cc5cc[n+](C)c6c5cccc6)=O)=O | | InChi: | InChI=1S/C38H50N6O6S2/c1-43-17-14-27(28-8-2-3-9-30(28)43)24-36-44(31-10-4-5-11-32(31)52-36)25-35(46)40-16-19-49-21-23-50-22-20-48-18-15-39-34(45)13-7-6-12-33-37-29(26-51-33)41-38(47)42-37/h2-5,8-11,14,17,29,33,36-37H,6-7,12-13,15-16,18-26H2,1H3,(H3-,39,40,41,42,45,46,47)/p+1/t29-,33-,36-,37-/m0/s1 | | Definition date: | 2016-08-23 | | Last modified: | 2017-05-19 | | Release date: | 2017-05-24 | | Identifier: | 4-{[(2S)-3-{2,16-dioxo-20-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-2,3-dihydro-1,3-benzothiazol-2-yl]methyl}-1-methylquinolin-1-ium |
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 | | JMB | | Name: | (3-chloranyl-4-phenyl-phenyl)methyl-propyl-azanium | | Formula: | C16 H19 Cl N | | SMILES: | CCC[NH2+]Cc1ccc(c(Cl)c1)c2ccccc2 | | InChi: | InChI=1S/C16H18ClN/c1-2-10-18-12-13-8-9-15(16(17)11-13)14-6-4-3-5-7-14/h3-9,11,18H,2,10,12H2,1H3/p+1 | | Definition date: | 2016-12-08 | | Last modified: | 2017-05-19 | | Release date: | 2017-05-24 | | Identifier: | (3-chloranyl-4-phenyl-phenyl)methyl-propyl-azanium |
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 | | KXZ | | Name: | 3-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propylamino]-3-oxidanylidene-propanoic acid | | Formula: | C19 H21 Cl N2 O3 | | SMILES: | OC(=O)CC(=O)NCCCNCc1ccc(c(Cl)c1)c2ccccc2 | | InChi: | InChI=1S/C19H21ClN2O3/c20-17-11-14(7-8-16(17)15-5-2-1-3-6-15)13-21-9-4-10-22-18(23)12-19(24)25/h1-3,5-8,11,21H,4,9-10,12-13H2,(H,22,23)(H,24,25) | | Definition date: | 2016-12-14 | | Last modified: | 2017-05-19 | | Release date: | 2017-05-24 | | Identifier: | 3-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propylamino]-3-oxidanylidene-propanoic acid |
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 | | 7G6 | | Name: | 6-cyclopropyl-8-fluoranyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino]-6-oxidanylidene-pyridin-3-yl]phenyl]isoquinolin-1-one | | Formula: | C35 H35 F N6 O3 | | SMILES: | CN1CCN(CC1)c2ccc(NC3=CC(=CN(C)C3=O)c4cccc(N5C=Cc6cc(cc(F)c6C5=O)C7CC7)c4CO)nc2 | | InChi: | InChI=1S/C35H35FN6O3/c1-39-12-14-41(15-13-39)26-8-9-32(37-19-26)38-30-18-25(20-40(2)34(30)44)27-4-3-5-31(28(27)21-43)42-11-10-23-16-24(22-6-7-22)17-29(36)33(23)35(42)45/h3-5,8-11,16-20,22,43H,6-7,12-15,21H2,1-2H3,(H,37,38) | | Definition date: | 2016-10-19 | | Last modified: | 2017-05-19 | | Release date: | 2017-05-24 | | Identifier: | 6-cyclopropyl-8-fluoranyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino]-6-oxidanylidene-pyridin-3-yl]phenyl]isoquinolin-1-one |
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 | | 7G7 | | Name: | 6-~{tert}-butyl-8-fluoranyl-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)pyridin-2-yl]amino]-6-oxidanylidene-pyridazin-3-yl]pyridin-2-yl]phthalazin-1-one | | Formula: | C34 H37 F N8 O3 | | SMILES: | CN1CCC(CC1)c2ccc(NC3=CC(=NN(C)C3=O)c4ccnc(N5N=Cc6cc(cc(F)c6C5=O)C(C)(C)C)c4CO)nc2 | | InChi: | InChI=1S/C34H37FN8O3/c1-34(2,3)23-14-22-18-38-43(33(46)30(22)26(35)15-23)31-25(19-44)24(8-11-36-31)27-16-28(32(45)42(5)40-27)39-29-7-6-21(17-37-29)20-9-12-41(4)13-10-20/h6-8,11,14-18,20,44H,9-10,12-13,19H2,1-5H3,(H,37,39) | | Definition date: | 2016-10-19 | | Last modified: | 2017-05-19 | | Release date: | 2017-05-24 | | Identifier: | 6-~{tert}-butyl-8-fluoranyl-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)pyridin-2-yl]amino]-6-oxidanylidene-pyridazin-3-yl]pyridin-2-yl]phthalazin-1-one |
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 | | 7G8 | | Name: | 4-[4-[[5-fluoranyl-4-[[3-(propanoylamino)phenyl]amino]pyrimidin-2-yl]amino]phenoxy]-~{N}-methyl-pyridine-2-carboxamide | | Formula: | C26 H24 F N7 O3 | | SMILES: | CCC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(c4)C(=O)NC)cc3)ncc2F)c1 | | InChi: | InChI=1S/C26H24FN7O3/c1-3-23(35)31-17-5-4-6-18(13-17)32-24-21(27)15-30-26(34-24)33-16-7-9-19(10-8-16)37-20-11-12-29-22(14-20)25(36)28-2/h4-15H,3H2,1-2H3,(H,28,36)(H,31,35)(H2,30,32,33,34) | | Definition date: | 2016-10-19 | | Last modified: | 2017-05-19 | | Release date: | 2017-05-24 | | Identifier: | 4-[4-[[5-fluoranyl-4-[[3-(propanoylamino)phenyl]amino]pyrimidin-2-yl]amino]phenoxy]-~{N}-methyl-pyridine-2-carboxamide |
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 | | 7G9 | | Name: | ~{N}-[3-[[5-fluoranyl-2-[[4-(2-methoxyethoxy)phenyl]amino]pyrimidin-4-yl]amino]phenyl]propanamide | | Formula: | C22 H24 F N5 O3 | | SMILES: | CCC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1 | | InChi: | InChI=1S/C22H24FN5O3/c1-3-20(29)25-16-5-4-6-17(13-16)26-21-19(23)14-24-22(28-21)27-15-7-9-18(10-8-15)31-12-11-30-2/h4-10,13-14H,3,11-12H2,1-2H3,(H,25,29)(H2,24,26,27,28) | | Definition date: | 2016-10-19 | | Last modified: | 2017-05-19 | | Release date: | 2017-05-24 | | Identifier: | ~{N}-[3-[[5-fluoranyl-2-[[4-(2-methoxyethoxy)phenyl]amino]pyrimidin-4-yl]amino]phenyl]propanamide |
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 | | 7GB | | Name: | 6-azanyl-9-[(3~{R})-1-[(~{E})-but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one | | Formula: | C25 H24 N6 O3 | | SMILES: | CC=CC(=O)N1CC[CH](C1)N2C(=O)N(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25 | | InChi: | InChI=1S/C25H24N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h2-12,16,18H,13-15H2,1H3,(H2,26,27,28)/b6-2+/t18-/m1/s1 | | Definition date: | 2016-10-19 | | Last modified: | 2017-05-19 | | Release date: | 2017-05-24 | | Identifier: | 6-azanyl-9-[(3~{R})-1-[(~{E})-but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one |
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