 | | 0VO | | Name: | (4E,6Z)-7-(3-{[3,4-bis(hydroxymethyl)benzyl]oxy}phenyl)-3-ethylnona-4,6-dien-3-ol | | Formula: | C26 H34 O4 | | SMILES: | O(c1cc(ccc1)/C(=CC=CC(O)(CC)CC)CC)Cc2ccc(c(c2)CO)CO | | InChi: | InChI=1S/C26H34O4/c1-4-21(10-8-14-26(29,5-2)6-3)22-9-7-11-25(16-22)30-19-20-12-13-23(17-27)24(15-20)18-28/h7-16,27-29H,4-6,17-19H2,1-3H3/b14-8?,21-10- | | Definition date: | 2012-07-13 | | Last modified: | 2012-09-21 | | Release date: | 2012-09-21 | | Identifier: | (4E,6Z)-7-(3-{[3,4-bis(hydroxymethyl)benzyl]oxy}phenyl)-3-ethylnona-4,6-dien-3-ol |
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 | | 0VP | | Name: | 3-(5'-{[3,4-bis(hydroxymethyl)benzyl]oxy}-2'-ethyl-2-propylbiphenyl-4-yl)pentan-3-ol | | Formula: | C31 H40 O4 | | SMILES: | O(c1cc(c(cc1)CC)c2ccc(cc2CCC)C(O)(CC)CC)Cc3ccc(c(c3)CO)CO | | InChi: | InChI=1S/C31H40O4/c1-5-9-24-17-27(31(34,7-3)8-4)13-15-29(24)30-18-28(14-12-23(30)6-2)35-21-22-10-11-25(19-32)26(16-22)20-33/h10-18,32-34H,5-9,19-21H2,1-4H3 | | Definition date: | 2012-07-13 | | Last modified: | 2012-09-21 | | Release date: | 2012-09-21 | | Identifier: | 3-(5'-{[3,4-bis(hydroxymethyl)benzyl]oxy}-2'-ethyl-2-propylbiphenyl-4-yl)pentan-3-ol |
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 | | 0VQ | | Name: | (3E,5E)-6-(3-{2-[3,4-bis(hydroxymethyl)phenyl]ethyl}phenyl)-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol | | Formula: | C25 H26 F6 O3 | | SMILES: | FC(F)(F)C(O)(/C=C/C=C(/c1cccc(c1)CCc2cc(c(cc2)CO)CO)CC)C(F)(F)F | | InChi: | InChI=1S/C25H26F6O3/c1-2-19(7-4-12-23(34,24(26,27)28)25(29,30)31)20-6-3-5-17(13-20)8-9-18-10-11-21(15-32)22(14-18)16-33/h3-7,10-14,32-34H,2,8-9,15-16H2,1H3/b12-4+,19-7+ | | Definition date: | 2012-07-13 | | Last modified: | 2012-09-21 | | Release date: | 2012-09-21 | | Identifier: | (3E,5E)-6-(3-{2-[3,4-bis(hydroxymethyl)phenyl]ethyl}phenyl)-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol |
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 | | BG2 | | Name: | 8-bromoguanosine | | Formula: | C10 H12 Br N5 O5 | | SMILES: | O=C1c2nc(Br)n(c2N=C(N)N1)C3OC(C(O)C3O)CO | | InChi: | InChI=1S/C10H12BrN5O5/c11-9-13-3-6(14-10(12)15-7(3)20)16(9)8-5(19)4(18)2(1-17)21-8/h2,4-5,8,17-19H,1H2,(H3,12,14,15,20)/t2-,4-,5-,8-/m1/s1 | | Definition date: | 2012-01-20 | | Last modified: | 2012-09-21 | | Release date: | 2012-09-21 | | Identifier: | 8-bromoguanosine |
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 | | 6CR | | Name: | 6-chloro-9-(beta-D-ribofuranosyl)-9H-purin-2-amine | | Formula: | C10 H12 Cl N5 O4 | | SMILES: | Clc3nc(nc1c3ncn1C2OC(C(O)C2O)CO)N | | InChi: | InChI=1S/C10H12ClN5O4/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1 | | Definition date: | 2012-01-20 | | Last modified: | 2012-09-21 | | Release date: | 2012-09-21 | | Identifier: | 6-chloro-9-(beta-D-ribofuranosyl)-9H-purin-2-amine |
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 | | 484 | | Name: | 3-(5'-{2-[3,4-bis(hydroxymethyl)phenyl]ethyl}-2'-methyl-2-propylbiphenyl-4-yl)pentan-3-ol | | Formula: | C31 H40 O3 | | SMILES: | OCc1cc(ccc1CO)CCc3ccc(c(c2ccc(cc2CCC)C(O)(CC)CC)c3)C | | InChi: | InChI=1S/C31H40O3/c1-5-8-25-19-28(31(34,6-2)7-3)15-16-29(25)30-18-24(10-9-22(30)4)12-11-23-13-14-26(20-32)27(17-23)21-33/h9-10,13-19,32-34H,5-8,11-12,20-21H2,1-4H3 | | Definition date: | 2012-07-13 | | Last modified: | 2012-09-21 | | Release date: | 2012-09-21 | | Identifier: | 3-(5'-{2-[3,4-bis(hydroxymethyl)phenyl]ethyl}-2'-methyl-2-propylbiphenyl-4-yl)pentan-3-ol |
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 | | 0YC | | Name: | 1-(pyridin-3-yl)methanamine | | Formula: | C6 H8 N2 | | SMILES: | n1cccc(c1)CN | | InChi: | InChI=1S/C6H8N2/c7-4-6-2-1-3-8-5-6/h1-3,5H,4,7H2 | | Definition date: | 2012-09-12 | | Last modified: | 2012-09-17 | | Identifier: | 1-(pyridin-3-yl)methanamine |
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 | | T77 | | Name: | 6-{4-[2-(dimethylamino)ethoxy]phenyl}-N-(1,3-dithiolan-2-ylmethyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine | | Formula: | C26 H29 N5 O S2 | | SMILES: | n4c(NCC1SCCS1)c5c(c2ccccc2)c(c3ccc(OCCN(C)C)cc3)nc5nc4 | | InChi: | InChI=1S/C26H29N5OS2/c1-31(2)12-13-32-20-10-8-19(9-11-20)24-22(18-6-4-3-5-7-18)23-25(28-17-29-26(23)30-24)27-16-21-33-14-15-34-21/h3-11,17,21H,12-16H2,1-2H3,(H2,27,28,29,30) | | Definition date: | 2012-05-02 | | Last modified: | 2012-09-14 | | Release date: | 2012-09-14 | | Identifier: | 6-{4-[2-(dimethylamino)ethoxy]phenyl}-N-(1,3-dithiolan-2-ylmethyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine |
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 | | YZ6 | | Name: | (E,2R,3R,4S,5R)-N-[(3R)-3-(furan-2-yl)-3-phenyl-propyl]-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide | | Formula: | C25 H35 N O6 | | SMILES: | O=C(NCCC(c1occc1)c2ccccc2)C(OC)C(O)C(O)C(O)/C=C/C(C)(C)C | | InChi: | InChI=1S/C25H35NO6/c1-25(2,3)14-12-19(27)21(28)22(29)23(31-4)24(30)26-15-13-18(20-11-8-16-32-20)17-9-6-5-7-10-17/h5-12,14,16,18-19,21-23,27-29H,13,15H2,1-4H3,(H,26,30)/b14-12+/t18-,19-,21+,22-,23-/m1/s1 | | Definition date: | 2012-06-17 | | Last modified: | 2012-09-14 | | Release date: | 2012-09-14 | | Identifier: | (2R,3R,4S,5R,6E)-N-[(3R)-3-(furan-2-yl)-3-phenylpropyl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide (non-preferred name) |
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 | | 0LO | | Name: | 5-phenylpyridine-3-carboxylic acid | | Formula: | C12 H9 N O2 | | SMILES: | O=C(O)c2cc(c1ccccc1)cnc2 | | InChi: | InChI=1S/C12H9NO2/c14-12(15)11-6-10(7-13-8-11)9-4-2-1-3-5-9/h1-8H,(H,14,15) | | Definition date: | 2012-02-20 | | Last modified: | 2012-09-14 | | Release date: | 2012-09-14 | | Identifier: | 5-phenylpyridine-3-carboxylic acid |
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 | | 0LV | | Name: | (2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methanol | | Formula: | C11 H14 O2 | | SMILES: | OCc2cccc1c2OC(C1)(C)C | | InChi: | InChI=1S/C11H14O2/c1-11(2)6-8-4-3-5-9(7-12)10(8)13-11/h3-5,12H,6-7H2,1-2H3 | | Definition date: | 2012-02-21 | | Last modified: | 2012-09-14 | | Release date: | 2012-09-14 | | Identifier: | (2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methanol |
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 | | 0S4 | | Name: | N-hydroxy-2-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}acetamide | | Formula: | C27 H39 N O5 | | SMILES: | O=C(NO)COc1ccc(cc1C)C(c2ccc(OCC(O)C(C)(C)C)c(c2)C)(CC)CC | | InChi: | InChI=1S/C27H39NO5/c1-8-27(9-2,21-11-13-23(19(4)15-21)33-17-25(30)28-31)20-10-12-22(18(3)14-20)32-16-24(29)26(5,6)7/h10-15,24,29,31H,8-9,16-17H2,1-7H3,(H,28,30)/t24-/m0/s1 | | Definition date: | 2012-08-24 | | Last modified: | 2012-09-14 | | Release date: | 2012-09-14 | | Identifier: | N-hydroxy-2-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}acetamide |
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 | | 0TF | | Name: | N~6~-D-ornithyl-L-lysine | | Formula: | C11 H24 N4 O3 | | SMILES: | O=C(O)C(N)CCCCNC(=O)C(N)CCCN | | InChi: | InChI=1S/C11H24N4O3/c12-6-3-5-8(13)10(16)15-7-2-1-4-9(14)11(17)18/h8-9H,1-7,12-14H2,(H,15,16)(H,17,18)/t8-,9+/m1/s1 | | Definition date: | 2012-06-06 | | Last modified: | 2012-09-14 | | Release date: | 2012-09-14 | | Identifier: | N~6~-D-ornithyl-L-lysine |
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 | | 0U3 | | Name: | N-hydroxy-2-{4-[3-(4-{[(2S)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}acetamide | | Formula: | C27 H39 N O5 | | SMILES: | O=C(NO)COc1ccc(cc1C)C(c2ccc(OCC(O)C(C)(C)C)c(c2)C)(CC)CC | | InChi: | InChI=1S/C27H39NO5/c1-8-27(9-2,21-11-13-23(19(4)15-21)33-17-25(30)28-31)20-10-12-22(18(3)14-20)32-16-24(29)26(5,6)7/h10-15,24,29,31H,8-9,16-17H2,1-7H3,(H,28,30)/t24-/m1/s1 | | Definition date: | 2012-06-13 | | Last modified: | 2012-09-14 | | Release date: | 2012-09-14 | | Identifier: | N-hydroxy-2-{4-[3-(4-{[(2S)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}acetamide |
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 | | 0WD | | Name: | [[(2R,3S,4R,5R)-5-(3-aminocarbonyl-4H-pyridin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate | | Formula: | C21 H30 N7 O17 P3 | | SMILES: | NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O[P](O)(O)=O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O | | InChi: | InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-15(31)16(44-46(33,34)35)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)14(30)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 | | Definition date: | 2012-07-23 | | Last modified: | 2012-09-14 | | Release date: | 2012-09-14 | | Identifier: | [[(2R,3S,4R,5R)-5-(3-aminocarbonyl-4H-pyridin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate |
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 | | 0WE | | Name: | N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)propanamide | | Formula: | C22 H23 N3 O3 | | SMILES: | O=C2Nc1ncc(cc1CC2)CCC(=O)N(C)Cc4oc3ccccc3c4C | | InChi: | InChI=1S/C22H23N3O3/c1-14-17-5-3-4-6-18(17)28-19(14)13-25(2)21(27)10-7-15-11-16-8-9-20(26)24-22(16)23-12-15/h3-6,11-12H,7-10,13H2,1-2H3,(H,23,24,26) | | Definition date: | 2012-07-23 | | Last modified: | 2012-09-14 | | Release date: | 2012-09-14 | | Identifier: | N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)propanamide |
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 | | EK0 | | Name: | 3-(4-chlorophenyl)-4,5,6,7-tetrahydro-1H-indazole | | Formula: | C13 H13 Cl N2 | | SMILES: | Clc3ccc(c1nnc2c1CCCC2)cc3 | | InChi: | InChI=1S/C13H13ClN2/c14-10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)15-16-13/h5-8H,1-4H2,(H,15,16) | | Definition date: | 2012-08-10 | | Last modified: | 2012-09-14 | | Release date: | 2012-09-14 | | Identifier: | 3-(4-chlorophenyl)-4,5,6,7-tetrahydro-1H-indazole |
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 | | E28 | | Name: | 4-{4-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1H-pyrrole-2-carboxamide | | Formula: | C25 H22 F3 N5 O2 | | SMILES: | FC(F)(F)c1c(ccc(c1)c2cnnc2c3cc(nc3)C(=O)NCc5cc4c(OCC4)cc5)CN | | InChi: | InChI=1S/C25H22F3N5O2/c26-25(27,28)20-8-15(2-3-17(20)10-29)19-13-32-33-23(19)18-9-21(30-12-18)24(34)31-11-14-1-4-22-16(7-14)5-6-35-22/h1-4,7-9,12-13,30H,5-6,10-11,29H2,(H,31,34)(H,32,33) | | Definition date: | 2012-08-10 | | Last modified: | 2012-09-14 | | Release date: | 2012-09-14 | | Identifier: | 4-{4-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1H-pyrrole-2-carboxamide |
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 | | 0YD | | Name: | 3-[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]propanoic acid | | Formula: | C18 H14 Cl N O3 | | SMILES: | Clc3cccc(c2ccc(c1noc(c1)CCC(=O)O)cc2)c3 | | InChi: | InChI=1S/C18H14ClNO3/c19-15-3-1-2-14(10-15)12-4-6-13(7-5-12)17-11-16(23-20-17)8-9-18(21)22/h1-7,10-11H,8-9H2,(H,21,22) | | Definition date: | 2012-09-13 | | Last modified: | 2012-09-13 | | Identifier: | 3-[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]propanoic acid |
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 | | 0YE | | Name: | 3-(3-phenyl-1,2-oxazol-5-yl)propanoic acid | | Formula: | C12 H11 N O3 | | SMILES: | O=C(O)CCc2onc(c1ccccc1)c2 | | InChi: | InChI=1S/C12H11NO3/c14-12(15)7-6-10-8-11(13-16-10)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,14,15) | | Definition date: | 2012-09-13 | | Last modified: | 2012-09-13 | | Identifier: | 3-(3-phenyl-1,2-oxazol-5-yl)propanoic acid |
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 | | 0YF | | Name: | 3-(biphenyl-4-yl)propanoic acid | | Formula: | C15 H14 O2 | | SMILES: | O=C(O)CCc1ccc(cc1)c2ccccc2 | | InChi: | InChI=1S/C15H14O2/c16-15(17)11-8-12-6-9-14(10-7-12)13-4-2-1-3-5-13/h1-7,9-10H,8,11H2,(H,16,17) | | Definition date: | 2012-09-13 | | Last modified: | 2012-09-13 | | Identifier: | 3-(biphenyl-4-yl)propanoic acid |
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 | | EEA | | Name: | N-{3-[3-(3'-chlorobiphenyl-4-yl)isoxazol-5-yl]propanoyl}-L-alpha-glutamyl-L-alpha-glutamyl-amide | | Formula: | C28 H29 Cl N4 O8 | | SMILES: | O=C(O)CCC(C(=O)N)NC(=O)C(NC(=O)CCc3onc(c2ccc(c1cccc(Cl)c1)cc2)c3)CCC(=O)O | | InChi: | InChI=1S/C28H29ClN4O8/c29-19-3-1-2-18(14-19)16-4-6-17(7-5-16)23-15-20(41-33-23)8-11-24(34)31-22(10-13-26(37)38)28(40)32-21(27(30)39)9-12-25(35)36/h1-7,14-15,21-22H,8-13H2,(H2,30,39)(H,31,34)(H,32,40)(H,35,36)(H,37,38)/t21-,22-/m0/s1 | | Definition date: | 2010-03-18 | | Last modified: | 2012-09-13 | | Identifier: | N-{3-[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]propanoyl}-L-alpha-glutamyl-L-alpha-glutamine |
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 | | EEC | | Name: | N-[3-(3-phenylisoxazol-5-yl)propanoyl]-L-alpha-glutamyl-L-alpha-glutamyl-amide | | Formula: | C22 H26 N4 O8 | | SMILES: | O=C(O)CCC(C(=O)N)NC(=O)C(NC(=O)CCc2onc(c1ccccc1)c2)CCC(=O)O | | InChi: | InChI=1S/C22H26N4O8/c23-21(32)15(7-10-19(28)29)25-22(33)16(8-11-20(30)31)24-18(27)9-6-14-12-17(26-34-14)13-4-2-1-3-5-13/h1-5,12,15-16H,6-11H2,(H2,23,32)(H,24,27)(H,25,33)(H,28,29)(H,30,31)/t15-,16-/m0/s1 | | Definition date: | 2010-03-18 | | Last modified: | 2012-09-13 | | Identifier: | N-[3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]-L-alpha-glutamyl-L-alpha-glutamine |
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 | | 99P | | Name: | D-phenylalanyl-N-(pyridin-3-ylmethyl)-L-prolinamide | | Formula: | C20 H24 N4 O2 | | SMILES: | O=C(NCc1cccnc1)C3N(C(=O)C(N)Cc2ccccc2)CCC3 | | InChi: | InChI=1S/C20H24N4O2/c21-17(12-15-6-2-1-3-7-15)20(26)24-11-5-9-18(24)19(25)23-14-16-8-4-10-22-13-16/h1-4,6-8,10,13,17-18H,5,9,11-12,14,21H2,(H,23,25)/t17-,18+/m1/s1 | | Definition date: | 2010-10-19 | | Last modified: | 2012-09-12 | | Identifier: | D-phenylalanyl-N-(pyridin-3-ylmethyl)-L-prolinamide |
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 | | 07T | | Name: | 6-(3-aminobenzyl)-4-methyl-2-methylsulfinyl-4,6-dihydro-5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one | | Formula: | C17 H16 N4 O2 S2 | | SMILES: | O=C1N(N=Cc3c1n(c2cc(sc23)S(=O)C)C)Cc4cccc(N)c4 | | InChi: | InChI=1S/C17H16N4O2S2/c1-20-13-7-14(25(2)23)24-16(13)12-8-19-21(17(22)15(12)20)9-10-4-3-5-11(18)6-10/h3-8H,9,18H2,1-2H3/t25-/m1/s1 | | Definition date: | 2011-10-05 | | Last modified: | 2012-09-07 | | Release date: | 2012-09-07 | | Identifier: | 6-(3-aminobenzyl)-4-methyl-2-[(R)-methylsulfinyl]-4,6-dihydro-5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one |
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