| 4AS | Name: | N-methyl-1-(1-methyl-1H-imidazol-2-yl)methanamine | Formula: | C6 H11 N3 | SMILES: | n1ccn(c1CNC)C | InChi: | InChI=1S/C6H11N3/c1-7-5-6-8-3-4-9(6)2/h3-4,7H,5H2,1-2H3 | Definition date: | 2015-02-21 | Last modified: | 2016-02-26 | Release date: | 2016-03-02 | Identifier: | N-methyl-1-(1-methyl-1H-imidazol-2-yl)methanamine |
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| 4AV | Name: | 1-(2-chloro-5-nitrophenyl)-N-methylmethanamine | Formula: | C8 H9 Cl N2 O2 | SMILES: | Clc1ccc(cc1CNC)[N+]([O-])=O | InChi: | InChI=1S/C8H9ClN2O2/c1-10-5-6-4-7(11(12)13)2-3-8(6)9/h2-4,10H,5H2,1H3 | Definition date: | 2015-02-21 | Last modified: | 2016-02-26 | Release date: | 2016-03-02 | Identifier: | 1-(2-chloro-5-nitrophenyl)-N-methylmethanamine |
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| 4B7 | Name: | 2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-N-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide | Formula: | C27 H29 N7 O3 S | SMILES: | O=C(c1sc(nc1)Nc3nc(nc(N2CCN(CCO)CC2)c3)C)Nc5ccc(Oc4ccccc4)cc5 | InChi: | InChI=1S/C27H29N7O3S/c1-19-29-24(17-25(30-19)34-13-11-33(12-14-34)15-16-35)32-27-28-18-23(38-27)26(36)31-20-7-9-22(10-8-20)37-21-5-3-2-4-6-21/h2-10,17-18,35H,11-16H2,1H3,(H,31,36)(H,28,29,30,32) | Definition date: | 2015-02-24 | Last modified: | 2016-02-26 | Release date: | 2016-03-02 | Identifier: | 2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-N-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide |
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| SKT | Name: | (3~{R},4~{R},5~{R})-5-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3,4-bis(oxidanyl)cyclohexene-1-carboxylic acid | Formula: | C16 H16 O7 | SMILES: | O[CH]1C=C(C[CH](OC(=O)C=Cc2ccc(O)cc2)[CH]1O)C(O)=O | InChi: | InChI=1S/C16H16O7/c17-11-4-1-9(2-5-11)3-6-14(19)23-13-8-10(16(21)22)7-12(18)15(13)20/h1-7,12-13,15,17-18,20H,8H2,(H,21,22)/b6-3+/t12-,13-,15-/m1/s1 | Definition date: | 2015-12-14 | Last modified: | 2016-02-19 | Release date: | 2016-02-24 | Identifier: | (3~{R},4~{R},5~{R})-5-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3,4-bis(oxidanyl)cyclohexene-1-carboxylic acid |
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| 44V | Name: | (6S)-2-amino-6-methyl-5,6,7,8-tetrahydropteridin-4(3H)-one | Formula: | C7 H11 N5 O | SMILES: | O=C1C2=C(N=C(N)N1)NCC(N2)C | InChi: | InChI=1S/C7H11N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h3,10H,2H2,1H3,(H4,8,9,11,12,13)/t3-/m0/s1 | Definition date: | 2015-02-05 | Last modified: | 2016-02-19 | Release date: | 2016-02-24 | Identifier: | (6S)-2-amino-6-methyl-5,6,7,8-tetrahydropteridin-4(3H)-one |
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| 44W | Name: | 2-amino-6-methyl-7,8-dihydropteridin-4(3H)-one | Formula: | C7 H9 N5 O | SMILES: | O=C1C=2N=C(CNC=2N=C(N)N1)C | InChi: | InChI=1S/C7H9N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h2H2,1H3,(H4,8,9,11,12,13) | Definition date: | 2015-02-05 | Last modified: | 2016-02-19 | Release date: | 2016-02-24 | Identifier: | 2-amino-6-methyl-7,8-dihydropteridin-4(3H)-one |
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| KI3 | Name: | 3-amino-2-benzoyl-4-methylthieno[2,3-b]pyridin-6-ol | Formula: | C15 H12 N2 O2 S | SMILES: | Oc1nc2c(c(c1)C)c(c(s2)C(c3ccccc3)=O)N | InChi: | InChI=1S/C15H12N2O2S/c1-8-7-10(18)17-15-11(8)12(16)14(20-15)13(19)9-5-3-2-4-6-9/h2-7H,16H2,1H3,(H,17,18) | Definition date: | 2016-01-27 | Last modified: | 2016-02-19 | Release date: | 2016-02-24 | Identifier: | (3-amino-6-hydroxy-4-methylthieno[2,3-b]pyridin-2-yl)(phenyl)methanone |
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| M2A | Name: | [(2~{R},3~{R},4~{R},5~{S})-2-(6-aminopurin-9-yl)-4-oxidanyl-5-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate | Formula: | C18 H22 N6 O11 P2 | SMILES: | CNc1ccccc1C(=O)O[CH]2[CH](O)[CH](CO[P](O)(=O)O[P](O)(O)=O)O[CH]2n3cnc4c(N)ncnc34 | InChi: | InChI=1S/C18H22N6O11P2/c1-20-10-5-3-2-4-9(10)18(26)34-14-13(25)11(6-32-37(30,31)35-36(27,28)29)33-17(14)24-8-23-12-15(19)21-7-22-16(12)24/h2-5,7-8,11,13-14,17,20,25H,6H2,1H3,(H,30,31)(H2,19,21,22)(H2,27,28,29)/t11-,13+,14+,17+/m0/s1 | Definition date: | 2015-12-23 | Last modified: | 2016-02-19 | Release date: | 2016-02-24 | Identifier: | [(2~{R},3~{R},4~{R},5~{S})-2-(6-aminopurin-9-yl)-4-oxidanyl-5-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate |
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| 3K3 | Name: | 5-({(1R,1aS,6bR)-1-[5-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl}oxy)-3,4-dihydro-1,8-naphthyridin-2(1H)-one | Formula: | C25 H17 F3 N4 O3 | SMILES: | FC(F)(F)c1cc2nc(nc2cc1)C4C3c7c(OC34)ccc(Oc6ccnc5NC(=O)CCc56)c7 | InChi: | InChI=1S/C25H17F3N4O3/c26-25(27,28)11-1-4-15-16(9-11)31-24(30-15)21-20-14-10-12(2-5-17(14)35-22(20)21)34-18-7-8-29-23-13(18)3-6-19(33)32-23/h1-2,4-5,7-10,20-22H,3,6H2,(H,30,31)(H,29,32,33)/t20-,21-,22-/m0/s1 | Definition date: | 2014-08-28 | Last modified: | 2016-02-19 | Release date: | 2016-02-24 | Identifier: | 5-({(1R,1aS,6bR)-1-[5-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl}oxy)-3,4-dihydro-1,8-naphthyridin-2(1H)-one |
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| CVC | Name: | [(1~{R},5~{R},6~{R},8~{R})-6-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,3-bis(oxidanyl)-2,4,7-trioxa-3$l^{4}-vanadabicyclo[3.3.0]octan-8-yl]methyl dihydrogen phosphate | Formula: | C9 H14 N3 O10 P V | SMILES: | NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH]3O[V](O)(O)O[CH]23 | InChi: | InChI=1S/C9H12N3O8P.2H2O.V/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18 | Definition date: | 2015-10-19 | Last modified: | 2016-02-19 | Release date: | 2016-02-24 | Identifier: | [(1~{R},5~{R},6~{R},8~{R})-6-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,3-bis(oxidanyl)-2,4,7-trioxa-3$l^{4}-vanadabicyclo[3.3.0]octan-8-yl]methyl dihydrogen phosphate |
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| 5T5 | Name: | [(1~{R},2~{R})-2-[(4~{S})-2-azanyl-4-[4-[bis(fluoranyl)methoxy]phenyl]-5~{H}-1,3-oxazol-4-yl]cyclopropyl]-(5-chloranylpyridin-3-yl)methanone | Formula: | C19 H16 Cl F2 N3 O3 | SMILES: | NC1=N[C](CO1)([CH]2C[CH]2C(=O)c3cncc(Cl)c3)c4ccc(OC(F)F)cc4 | InChi: | InChI=1S/C19H16ClF2N3O3/c20-12-5-10(7-24-8-12)16(26)14-6-15(14)19(9-27-18(23)25-19)11-1-3-13(4-2-11)28-17(21)22/h1-5,7-8,14-15,17H,6,9H2,(H2,23,25)/t14-,15-,19-/m1/s1 | Definition date: | 2015-11-27 | Last modified: | 2016-02-19 | Release date: | 2016-02-24 | Identifier: | [(1~{R},2~{R})-2-[(4~{S})-2-azanyl-4-[4-[bis(fluoranyl)methoxy]phenyl]-5~{H}-1,3-oxazol-4-yl]cyclopropyl]-(5-chloranylpyridin-3-yl)methanone |
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| 5T6 | Name: | (4~{S})-4-[4-[bis(fluoranyl)methoxy]-3-methyl-phenyl]-4-[3-(5-chloranylpyridin-3-yl)phenyl]-5~{H}-1,3-oxazol-2-amine | Formula: | C22 H18 Cl F2 N3 O2 | SMILES: | Cc1cc(ccc1OC(F)F)[C]2(COC(=N2)N)c3cccc(c3)c4cncc(Cl)c4 | InChi: | InChI=1S/C22H18ClF2N3O2/c1-13-7-17(5-6-19(13)30-20(24)25)22(12-29-21(26)28-22)16-4-2-3-14(8-16)15-9-18(23)11-27-10-15/h2-11,20H,12H2,1H3,(H2,26,28)/t22-/m0/s1 | Definition date: | 2015-11-27 | Last modified: | 2016-02-19 | Release date: | 2016-02-24 | Identifier: | (4~{S})-4-[4-[bis(fluoranyl)methoxy]-3-methyl-phenyl]-4-[3-(5-chloranylpyridin-3-yl)phenyl]-5~{H}-1,3-oxazol-2-amine |
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| 5T7 | Name: | (1~{R},2~{R})-2-[(4~{R})-2-azanyl-5,5-bis(fluoranyl)-4-methyl-6~{H}-1,3-oxazin-4-yl]-~{N}-(3-chloranylquinolin-8-yl)cyclopropane-1-carboxamide | Formula: | C18 H17 Cl F2 N4 O2 | SMILES: | C[C]1(N=C(N)OCC1(F)F)[CH]2C[CH]2C(=O)Nc3cccc4cc(Cl)cnc34 | InChi: | InChI=1S/C18H17ClF2N4O2/c1-17(18(20,21)8-27-16(22)25-17)12-6-11(12)15(26)24-13-4-2-3-9-5-10(19)7-23-14(9)13/h2-5,7,11-12H,6,8H2,1H3,(H2,22,25)(H,24,26)/t11-,12-,17-/m1/s1 | Definition date: | 2015-11-27 | Last modified: | 2016-02-19 | Release date: | 2016-02-24 | Identifier: | (1~{R},2~{R})-2-[(4~{R})-2-azanyl-5,5-bis(fluoranyl)-4-methyl-6~{H}-1,3-oxazin-4-yl]-~{N}-(3-chloranylquinolin-8-yl)cyclopropane-1-carboxamide |
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| 5T8 | Name: | (5~{R})-5-[3-[(3-chloranylquinolin-8-yl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine | Formula: | C20 H19 Cl N4 O | SMILES: | C[C]1(COCC(=N1)N)c2cccc(Nc3cccc4cc(Cl)cnc34)c2 | InChi: | InChI=1S/C20H19ClN4O/c1-20(12-26-11-18(22)25-20)14-5-3-6-16(9-14)24-17-7-2-4-13-8-15(21)10-23-19(13)17/h2-10,24H,11-12H2,1H3,(H2,22,25)/t20-/m0/s1 | Definition date: | 2015-11-27 | Last modified: | 2016-02-19 | Release date: | 2016-02-24 | Identifier: | (5~{R})-5-[3-[(3-chloranylquinolin-8-yl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine |
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| 5TA | Name: | (5~{S})-5-[[3-(aminomethyl)phenoxy]methyl]-3-[3-[2-(2-chloranylpyridin-3-yl)ethynyl]phenyl]-1,3-oxazolidin-2-one | Formula: | C24 H20 Cl N3 O3 | SMILES: | NCc1cccc(OC[CH]2CN(C(=O)O2)c3cccc(c3)C#Cc4cccnc4Cl)c1 | InChi: | InChI=1S/C24H20ClN3O3/c25-23-19(6-3-11-27-23)10-9-17-4-1-7-20(12-17)28-15-22(31-24(28)29)16-30-21-8-2-5-18(13-21)14-26/h1-8,11-13,22H,14-16,26H2/t22-/m0/s1 | Definition date: | 2015-11-27 | Last modified: | 2016-02-19 | Release date: | 2016-02-24 | Identifier: | (5~{S})-5-[[3-(aminomethyl)phenoxy]methyl]-3-[3-[2-(2-chloranylpyridin-3-yl)ethynyl]phenyl]-1,3-oxazolidin-2-one |
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| 5UH | Name: | 2-(4-methoxy-3-phenyl-phenyl)ethanoic acid | Formula: | C15 H14 O3 | SMILES: | COc1ccc(CC(O)=O)cc1c2ccccc2 | InChi: | InChI=1S/C15H14O3/c1-18-14-8-7-11(10-15(16)17)9-13(14)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,16,17) | Definition date: | 2015-12-03 | Last modified: | 2016-02-19 | Release date: | 2016-02-24 | Identifier: | 2-(4-methoxy-3-phenyl-phenyl)ethanoic acid |
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| 5V5 | Name: | 2-(4-methoxy-3-thiophen-2-yl-phenyl)ethanoic acid | Formula: | C13 H12 O3 S | SMILES: | COc1ccc(CC(O)=O)cc1c2sccc2 | InChi: | InChI=1S/C13H12O3S/c1-16-11-5-4-9(8-13(14)15)7-10(11)12-3-2-6-17-12/h2-7H,8H2,1H3,(H,14,15) | Definition date: | 2015-12-07 | Last modified: | 2016-02-19 | Release date: | 2016-02-24 | Identifier: | 2-(4-methoxy-3-thiophen-2-yl-phenyl)ethanoic acid |
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| 5V6 | Name: | 2-(4-methoxy-3-thiophen-3-yl-phenyl)ethanoic acid | Formula: | C13 H12 O3 S | SMILES: | COc1ccc(CC(O)=O)cc1c2cscc2 | InChi: | InChI=1S/C13H12O3S/c1-16-12-3-2-9(7-13(14)15)6-11(12)10-4-5-17-8-10/h2-6,8H,7H2,1H3,(H,14,15) | Definition date: | 2015-12-07 | Last modified: | 2016-02-19 | Release date: | 2016-02-24 | Identifier: | 2-(4-methoxy-3-thiophen-3-yl-phenyl)ethanoic acid |
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| 5YC | Name: | 7-[[ethyl(phenyl)amino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one | Formula: | C15 H16 N4 O S | SMILES: | CCN(CC1=CC(=O)N2N=C(C)SC2=N1)c3ccccc3 | InChi: | InChI=1S/C15H16N4OS/c1-3-18(13-7-5-4-6-8-13)10-12-9-14(20)19-15(16-12)21-11(2)17-19/h4-9H,3,10H2,1-2H3 | Definition date: | 2016-01-05 | Last modified: | 2016-02-19 | Release date: | 2016-02-24 | Identifier: | 7-[[ethyl(phenyl)amino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one |
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| 5YD | Name: | 4-[[(4-fluorophenyl)sulfonylamino]methyl]-~{N}-(pyridin-3-ylmethyl)benzamide | Formula: | C20 H18 F N3 O3 S | SMILES: | Fc1ccc(cc1)[S](=O)(=O)NCc2ccc(cc2)C(=O)NCc3cccnc3 | InChi: | InChI=1S/C20H18FN3O3S/c21-18-7-9-19(10-8-18)28(26,27)24-14-15-3-5-17(6-4-15)20(25)23-13-16-2-1-11-22-12-16/h1-12,24H,13-14H2,(H,23,25) | Definition date: | 2016-01-05 | Last modified: | 2016-02-19 | Release date: | 2016-02-24 | Identifier: | 4-[[(4-fluorophenyl)sulfonylamino]methyl]-~{N}-(pyridin-3-ylmethyl)benzamide |
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| 5YE | Name: | 6-[[ethyl-(4-fluorophenyl)amino]methyl]-2,3-dihydro-1~{H}-cyclopenta[3,4][1,3]thiazolo[1,4-~{a}]pyrimidin-8-one | Formula: | C18 H18 F N3 O S | SMILES: | CCN(CC1=CC(=O)N2C3=C(CCC3)SC2=N1)c4ccc(F)cc4 | InChi: | InChI=1S/C18H18FN3OS/c1-2-21(14-8-6-12(19)7-9-14)11-13-10-17(23)22-15-4-3-5-16(15)24-18(22)20-13/h6-10H,2-5,11H2,1H3 | Definition date: | 2016-01-05 | Last modified: | 2016-02-19 | Release date: | 2016-02-24 | Identifier: | 6-[[ethyl-(4-fluorophenyl)amino]methyl]-2,3-dihydro-1~{H}-cyclopenta[3,4][1,3]thiazolo[1,4-~{a}]pyrimidin-8-one |
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| 5YF | Name: | 7-[(4-fluoranylphenoxy)methyl]-3-[(1~{S},2~{S})-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one | Formula: | C18 H17 F N2 O3 S | SMILES: | CC1=C([CH]2C[CH]2CO)N3C(=O)C=C(COc4ccc(F)cc4)N=C3S1 | InChi: | InChI=1S/C18H17FN2O3S/c1-10-17(15-6-11(15)8-22)21-16(23)7-13(20-18(21)25-10)9-24-14-4-2-12(19)3-5-14/h2-5,7,11,15,22H,6,8-9H2,1H3/t11-,15+/m1/s1 | Definition date: | 2016-01-05 | Last modified: | 2016-02-19 | Release date: | 2016-02-24 | Identifier: | 7-[(4-fluoranylphenoxy)methyl]-3-[(1~{S},2~{S})-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one |
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| 4W9 | Name: | (4S,4aS,6aS,8R,9R,10aR,13R,14aS,18aR,18bR)-9-ethyl-4,8,19-trihydroxy-10a,12,13,18a-tetramethyl-2,3,4,4a,5,6,6a,7,8,9,10,10a,13,14,18a,18b-hexadecahydro-1H-14a,17-(metheno)benzo[b]naphtho[2,1-h]azacyclododecine-16,18(15H,17H)-dione | Formula: | C30 H45 N O5 | SMILES: | C32(C(C5=C(C1(CC(C(=CC1(CC(CC)C(CC2CCC4C3CCCC4O)O)C)C)C)NC5=O)O)=O)C | InChi: | InChI=1S/C30H45NO5/c1-6-18-15-28(4)13-16(2)17(3)14-30(28)26(35)24(27(36)31-30)25(34)29(5)19(12-23(18)33)10-11-20-21(29)8-7-9-22(20)32/h13,17-23,32-33,35H,6-12,14-15H2,1-5H3,(H,31,36)/t17-,18-,19+,20+,21-,22+,23-,28+,29-,30-/m1/s1 | Definition date: | 2015-06-11 | Last modified: | 2016-02-19 | Release date: | 2016-02-24 | Identifier: | (4S,4aS,6aS,8R,9R,10aR,13R,14aS,18aR,18bR)-9-ethyl-4,8,19-trihydroxy-10a,12,13,18a-tetramethyl-2,3,4,4a,5,6,6a,7,8,9,10,10a,13,14,18a,18b-hexadecahydro-1H-14a,17-(metheno)benzo[b]naphtho[2,1-h]azacyclododecine-16,18(15H,17H)-dione |
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| 5QH | Name: | ~{N}-[(2~{S})-3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-propyl]-3-pyridin-2-yl-benzamide | Formula: | C24 H25 N3 O2 | SMILES: | O[CH](CNC(=O)c1cccc(c1)c2ccccn2)CN3CCc4ccccc4C3 | InChi: | InChI=1S/C24H25N3O2/c28-22(17-27-13-11-18-6-1-2-7-21(18)16-27)15-26-24(29)20-9-5-8-19(14-20)23-10-3-4-12-25-23/h1-10,12,14,22,28H,11,13,15-17H2,(H,26,29)/t22-/m0/s1 | Definition date: | 2015-11-10 | Last modified: | 2016-02-19 | Release date: | 2016-02-24 | Identifier: | ~{N}-[(2~{S})-3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-propyl]-3-pyridin-2-yl-benzamide |
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| 5QJ | Name: | (2~{S})-1-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)pyridin-2-yl]amino]propan-2-ol | Formula: | C25 H27 N5 O | SMILES: | Cn1cnc2ccc(cc12)c3ccnc(NC[CH](O)CN4CCc5ccccc5C4)c3 | InChi: | InChI=1S/C25H27N5O/c1-29-17-28-23-7-6-19(12-24(23)29)20-8-10-26-25(13-20)27-14-22(31)16-30-11-9-18-4-2-3-5-21(18)15-30/h2-8,10,12-13,17,22,31H,9,11,14-16H2,1H3,(H,26,27)/t22-/m0/s1 | Definition date: | 2015-11-10 | Last modified: | 2016-02-19 | Release date: | 2016-02-24 | Identifier: | (2~{S})-1-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)pyridin-2-yl]amino]propan-2-ol |
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