 | | 525 | | Name: | (3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4R)-4-tert-butyl-7-fluoro-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate | | Formula: | C28 H37 F N2 O6 S | | SMILES: | O=C(OC1CCOC1)NC(Cc2ccccc2)C(O)CN4CC(Cc3c(ccc(F)c3)S4(=O)=O)C(C)(C)C | | InChi: | InChI=1S/C28H37FN2O6S/c1-28(2,3)21-14-20-15-22(29)9-10-26(20)38(34,35)31(16-21)17-25(32)24(13-19-7-5-4-6-8-19)30-27(33)37-23-11-12-36-18-23/h4-10,15,21,23-25,32H,11-14,16-18H2,1-3H3,(H,30,33)/t21-,23-,24-,25+/m0/s1 | | Definition date: | 2013-08-26 | | Last modified: | 2014-03-28 | | Release date: | 2014-04-02 | | Identifier: | (3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4R)-4-tert-butyl-7-fluoro-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate |
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 | | 526 | | Name: | (3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4S)-4-tert-butyl-7-fluoro-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate | | Formula: | C28 H37 F N2 O6 S | | SMILES: | O=C(OC1CCOC1)NC(Cc2ccccc2)C(O)CN4CC(Cc3c(ccc(F)c3)S4(=O)=O)C(C)(C)C | | InChi: | InChI=1S/C28H37FN2O6S/c1-28(2,3)21-14-20-15-22(29)9-10-26(20)38(34,35)31(16-21)17-25(32)24(13-19-7-5-4-6-8-19)30-27(33)37-23-11-12-36-18-23/h4-10,15,21,23-25,32H,11-14,16-18H2,1-3H3,(H,30,33)/t21-,23+,24+,25-/m1/s1 | | Definition date: | 2013-08-26 | | Last modified: | 2014-03-28 | | Release date: | 2014-04-02 | | Identifier: | (3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4S)-4-tert-butyl-7-fluoro-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate |
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 | | 631 | | Name: | (1R,2S)-2-{3-[(E)-2-{4-[(dimethylamino)methyl]phenyl}ethenyl]-2H-indazol-6-yl}-5'-methoxyspiro[cyclopropane-1,3'-indol]-2'(1'H)-one | | Formula: | C29 H28 N4 O2 | | SMILES: | O=C2Nc1ccc(OC)cc1C26CC6c4ccc5c(C=Cc3ccc(cc3)CN(C)C)nnc5c4 | | InChi: | InChI=1S/C29H28N4O2/c1-33(2)17-19-6-4-18(5-7-19)8-12-25-22-11-9-20(14-27(22)32-31-25)24-16-29(24)23-15-21(35-3)10-13-26(23)30-28(29)34/h4-15,24H,16-17H2,1-3H3,(H,30,34)(H,31,32)/b12-8+/t24-,29-/m0/s1 | | Definition date: | 2013-04-03 | | Last modified: | 2014-03-28 | | Release date: | 2014-04-02 | | Identifier: | (1R,2S)-2-{3-[(E)-2-{4-[(dimethylamino)methyl]phenyl}ethenyl]-2H-indazol-6-yl}-5'-methoxyspiro[cyclopropane-1,3'-indol]-2'(1'H)-one |
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 | | PTJ | | Name: | 5'-O-[(S)-hydroxy{[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]oxy}phosphoryl]adenosine | | Formula: | C16 H25 N5 O13 P2 | | SMILES: | O=P(O)(O)OCC(C)(C)C(O)C(=O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O | | InChi: | InChI=1S/C16H25N5O13P2/c1-16(2,4-32-35(26,27)28)11(24)15(25)34-36(29,30)31-3-7-9(22)10(23)14(33-7)21-6-20-8-12(17)18-5-19-13(8)21/h5-7,9-11,14,22-24H,3-4H2,1-2H3,(H,29,30)(H2,17,18,19)(H2,26,27,28)/t7-,9-,10-,11+,14-/m1/s1 | | Definition date: | 2013-06-26 | | Last modified: | 2014-03-28 | | Release date: | 2014-04-02 | | Identifier: | 5'-O-[(S)-hydroxy{[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]oxy}phosphoryl]adenosine |
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 | | QWS | | Name: | 4-(carbamoylamino)-1-[7-(propan-2-yloxy)naphthalen-1-yl]-1H-pyrazole-3-carboxamide | | Formula: | C18 H19 N5 O3 | | SMILES: | O=C(N)Nc1cn(nc1C(=O)N)c2cccc3c2cc(OC(C)C)cc3 | | InChi: | InChI=1S/C18H19N5O3/c1-10(2)26-12-7-6-11-4-3-5-15(13(11)8-12)23-9-14(21-18(20)25)16(22-23)17(19)24/h3-10H,1-2H3,(H2,19,24)(H3,20,21,25) | | Definition date: | 2013-08-09 | | Last modified: | 2014-03-28 | | Release date: | 2014-04-02 | | Identifier: | 4-(carbamoylamino)-1-[7-(propan-2-yloxy)naphthalen-1-yl]-1H-pyrazole-3-carboxamide |
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 | | SDH | | Name: | (5S)-7-amino-1-[2-deoxy-5-O-(trihydroxy-lambda~5~-phosphanyl)-beta-D-erythro-pentofuranosyl]-1,3,6,8-tetraazaspiro[4.4]non-7-ene-2,4,9-trione | | Formula: | C10 H16 N5 O9 P | | SMILES: | O=C2NC(=O)N(C21NC(=NC1=O)N)C3OC(C(O)C3)COP(O)(O)O | | InChi: | InChI=1S/C10H16N5O9P/c11-8-12-6(17)10(14-8)7(18)13-9(19)15(10)5-1-3(16)4(24-5)2-23-25(20,21)22/h3-5,16,20-22,25H,1-2H2,(H,13,18,19)(H3,11,12,14,17)/t3-,4+,5+,10+/m0/s1 | | Definition date: | 2014-02-28 | | Last modified: | 2014-03-28 | | Release date: | 2014-04-02 | | Identifier: | (5S)-7-amino-1-[2-deoxy-5-O-(trihydroxy-lambda~5~-phosphanyl)-beta-D-erythro-pentofuranosyl]-1,3,6,8-tetraazaspiro[4.4]non-7-ene-2,4,9-trione |
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 | | T01 | | Name: | N-(4-fluorobenzoyl)-L-gamma-glutamyl-O-[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]-L-serine | | Formula: | C20 H25 F N3 O13 P | | SMILES: | O=C(c1ccc(F)cc1)NC(C(=O)O)CCC(=O)NC(C(=O)O)COP(=O)(O)NC(C(=O)O)CCC(=O)O | | InChi: | InChI=1S/C20H25FN3O13P/c21-11-3-1-10(2-4-11)17(28)23-12(18(29)30)5-7-15(25)22-14(20(33)34)9-37-38(35,36)24-13(19(31)32)6-8-16(26)27/h1-4,12-14H,5-9H2,(H,22,25)(H,23,28)(H,26,27)(H,29,30)(H,31,32)(H,33,34)(H2,24,35,36)/t12-,13-,14-/m0/s1 | | Definition date: | 2013-04-17 | | Last modified: | 2014-03-28 | | Release date: | 2014-04-02 | | Identifier: | N-(4-fluorobenzoyl)-L-gamma-glutamyl-O-[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]-L-serine |
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 | | AE6 | | Name: | 6-{(1E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-en-1-yl}-1,8-naphthyridin-2(1H)-one | | Formula: | C23 H19 N3 O3 | | SMILES: | O=C2C=Cc1cc(cnc1N2)C=CC(=O)N5CC(c4oc3ccccc3c4C)C5 | | InChi: | InChI=1S/C23H19N3O3/c1-14-18-4-2-3-5-19(18)29-22(14)17-12-26(13-17)21(28)9-6-15-10-16-7-8-20(27)25-23(16)24-11-15/h2-11,17H,12-13H2,1H3,(H,24,25,27)/b9-6+ | | Definition date: | 2013-04-16 | | Last modified: | 2014-03-28 | | Release date: | 2014-04-02 | | Identifier: | 6-{(1E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-en-1-yl}-1,8-naphthyridin-2(1H)-one |
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 | | T57 | | Name: | N-{6-[(4-fluorobenzoyl)amino]hexanoyl}-L-gamma-glutamyl-5-{[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]oxy}-L-norvaline | | Formula: | C28 H40 F N4 O14 P | | SMILES: | O=C(c1ccc(F)cc1)NCCCCCC(=O)NC(C(=O)O)CCC(=O)NC(C(=O)O)CCCOP(=O)(O)NC(C(=O)O)CCC(=O)O | | InChi: | InChI=1S/C28H40FN4O14P/c29-18-9-7-17(8-10-18)25(38)30-15-3-1-2-6-22(34)32-20(27(41)42)11-13-23(35)31-19(26(39)40)5-4-16-47-48(45,46)33-21(28(43)44)12-14-24(36)37/h7-10,19-21H,1-6,11-16H2,(H,30,38)(H,31,35)(H,32,34)(H,36,37)(H,39,40)(H,41,42)(H,43,44)(H2,33,45,46)/t19-,20-,21-/m0/s1 | | Definition date: | 2013-04-17 | | Last modified: | 2014-03-28 | | Release date: | 2014-04-02 | | Identifier: | N-{6-[(4-fluorobenzoyl)amino]hexanoyl}-L-gamma-glutamyl-5-{[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]oxy}-L-norvaline |
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 | | 2OU | | Name: | (2-{[(1s,2R,3R,4r,5S,6S)-4-(benzyloxy)-2,3,5,6-tetrakis(phosphonooxy)cyclohexyl]oxy}-2-oxoethyl)phosphonic acid | | Formula: | C15 H25 O22 P5 | | SMILES: | O=P(O)(O)CC(=O)OC2C(OP(=O)(O)O)C(OP(=O)(O)O)C(OCc1ccccc1)C(OP(=O)(O)O)C2OP(=O)(O)O | | InChi: | InChI=1S/C15H25O22P5/c16-9(7-38(17,18)19)33-11-14(36-41(26,27)28)12(34-39(20,21)22)10(32-6-8-4-2-1-3-5-8)13(35-40(23,24)25)15(11)37-42(29,30)31/h1-5,10-15H,6-7H2,(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)(H2,26,27,28)(H2,29,30,31)/t10-,11+,12+,13-,14+,15- | | Definition date: | 2013-12-18 | | Last modified: | 2014-03-28 | | Release date: | 2014-04-02 | | Identifier: | (2-{[(1s,2R,3R,4r,5S,6S)-4-(benzyloxy)-2,3,5,6-tetrakis(phosphonooxy)cyclohexyl]oxy}-2-oxoethyl)phosphonic acid |
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 | | 2OV | | Name: | (1R,2R,3r,4S,5S,6s)-3,6-bis(benzyloxy)cyclohexane-1,2,4,5-tetrayl tetrakis[dihydrogen (phosphate)] | | Formula: | C20 H28 O18 P4 | | SMILES: | O=P(O)(O)OC3C(OCc1ccccc1)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OCc2ccccc2)C3OP(=O)(O)O | | InChi: | InChI=1S/C20H28O18P4/c21-39(22,23)35-17-15(33-11-13-7-3-1-4-8-13)18(36-40(24,25)26)20(38-42(30,31)32)16(19(17)37-41(27,28)29)34-12-14-9-5-2-6-10-14/h1-10,15-20H,11-12H2,(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)(H2,30,31,32)/t15-,16+,17-,18+,19-,20+ | | Definition date: | 2013-12-18 | | Last modified: | 2014-03-28 | | Release date: | 2014-04-02 | | Identifier: | (1R,2R,3r,4S,5S,6s)-3,6-bis(benzyloxy)cyclohexane-1,2,4,5-tetrayl tetrakis[dihydrogen (phosphate)] |
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 | | 2P5 | | Name: | 4-tert-butyl-N-[2-methyl-3-(6-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}-7H-purin-2-yl)phenyl]benzamide | | Formula: | C34 H35 N7 O3 | | SMILES: | O=C(c5ccc(Nc2nc(nc1ncnc12)c4cccc(NC(=O)c3ccc(cc3)C(C)(C)C)c4C)cc5)N6CCOCC6 | | InChi: | InChI=1S/C34H35N7O3/c1-21-26(6-5-7-27(21)38-32(42)22-8-12-24(13-9-22)34(2,3)4)29-39-30-28(35-20-36-30)31(40-29)37-25-14-10-23(11-15-25)33(43)41-16-18-44-19-17-41/h5-15,20H,16-19H2,1-4H3,(H,38,42)(H2,35,36,37,39,40) | | Definition date: | 2013-12-23 | | Last modified: | 2014-03-28 | | Release date: | 2014-04-02 | | Identifier: | 4-tert-butyl-N-[2-methyl-3-(6-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}-7H-purin-2-yl)phenyl]benzamide |
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 | | 5K3 | | Name: | 4-[(3S)-3-hydroxy-3-methoxypropyl]phenol | | Formula: | C10 H14 O3 | | SMILES: | Oc1ccc(cc1)CCC(O)OC | | InChi: | InChI=1S/C10H14O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-3,5-6,10-12H,4,7H2,1H3/t10-/m0/s1 | | Definition date: | 2014-03-21 | | Last modified: | 2014-03-28 | | Release date: | 2014-04-02 | | Identifier: | 4-[(3S)-3-hydroxy-3-methoxypropyl]phenol |
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 | | GXT | | Name: | ethanedial | | Formula: | C2 H2 O2 | | SMILES: | O=CC=O | | InChi: | InChI=1S/C2H2O2/c3-1-2-4/h1-2H | | Definition date: | 2014-01-16 | | Last modified: | 2014-03-28 | | Release date: | 2014-04-02 | | Identifier: | ethanedial |
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 | | 1LR | | Name: | 3-(benzoylamino)-2-hydroxybenzoic acid | | Formula: | C14 H11 N O4 | | SMILES: | O=C(O)c2cccc(NC(=O)c1ccccc1)c2O | | InChi: | InChI=1S/C14H11NO4/c16-12-10(14(18)19)7-4-8-11(12)15-13(17)9-5-2-1-3-6-9/h1-8,16H,(H,15,17)(H,18,19) | | Definition date: | 2013-03-21 | | Last modified: | 2014-03-28 | | Release date: | 2014-04-02 | | Identifier: | 3-(benzoylamino)-2-hydroxybenzoic acid |
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 | | 1E0 | | Name: | 4-(carbamoylamino)-1-(7-propoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide | | Formula: | C18 H19 N5 O3 | | SMILES: | O=C(N)Nc1cn(nc1C(=O)N)c2cccc3c2cc(OCCC)cc3 | | InChi: | InChI=1S/C18H19N5O3/c1-2-8-26-12-7-6-11-4-3-5-15(13(11)9-12)23-10-14(21-18(20)25)16(22-23)17(19)24/h3-7,9-10H,2,8H2,1H3,(H2,19,24)(H3,20,21,25) | | Definition date: | 2013-08-09 | | Last modified: | 2014-03-28 | | Release date: | 2014-04-02 | | Identifier: | 4-(carbamoylamino)-1-(7-propoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide |
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 | | 23K | | Name: | 1-tert-butyl-3-{(2S,3R)-4-[(4R)-7-fluoro-1,1-dioxido-4-(propan-2-yl)-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}urea | | Formula: | C27 H38 F N3 O4 S | | SMILES: | O=C(NC(C)(C)C)NC(Cc1ccccc1)C(O)CN3CC(Cc2c(ccc(F)c2)S3(=O)=O)C(C)C | | InChi: | InChI=1S/C27H38FN3O4S/c1-18(2)21-14-20-15-22(28)11-12-25(20)36(34,35)31(16-21)17-24(32)23(13-19-9-7-6-8-10-19)29-26(33)30-27(3,4)5/h6-12,15,18,21,23-24,32H,13-14,16-17H2,1-5H3,(H2,29,30,33)/t21-,23-,24+/m0/s1 | | Definition date: | 2013-08-26 | | Last modified: | 2014-03-28 | | Release date: | 2014-04-02 | | Identifier: | 1-tert-butyl-3-{(2S,3R)-4-[(4R)-7-fluoro-1,1-dioxido-4-(propan-2-yl)-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}urea |
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 | | 23L | | Name: | (3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4R)-7-fluoro-1,1-dioxido-4-(propan-2-yl)-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate | | Formula: | C27 H35 F N2 O6 S | | SMILES: | O=C(OC1CCOC1)NC(Cc2ccccc2)C(O)CN4CC(Cc3c(ccc(F)c3)S4(=O)=O)C(C)C | | InChi: | InChI=1S/C27H35FN2O6S/c1-18(2)21-13-20-14-22(28)8-9-26(20)37(33,34)30(15-21)16-25(31)24(12-19-6-4-3-5-7-19)29-27(32)36-23-10-11-35-17-23/h3-9,14,18,21,23-25,31H,10-13,15-17H2,1-2H3,(H,29,32)/t21-,23-,24-,25+/m0/s1 | | Definition date: | 2013-08-26 | | Last modified: | 2014-03-28 | | Release date: | 2014-04-02 | | Identifier: | (3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4R)-7-fluoro-1,1-dioxido-4-(propan-2-yl)-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate |
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 | | 1AY | | Name: | (1R)-N~2~-[5-chloro-2-(5-chloropyridin-2-yl)-6-methylpyrimidin-4-yl]-1-phenyl-N~1~-(4-phenylbutyl)ethane-1,2-diamine | | Formula: | C28 H29 Cl2 N5 | | SMILES: | Clc4cnc(c1nc(c(Cl)c(n1)NCC(c2ccccc2)NCCCCc3ccccc3)C)cc4 | | InChi: | InChI=1S/C28H29Cl2N5/c1-20-26(30)28(35-27(34-20)24-16-15-23(29)18-32-24)33-19-25(22-13-6-3-7-14-22)31-17-9-8-12-21-10-4-2-5-11-21/h2-7,10-11,13-16,18,25,31H,8-9,12,17,19H2,1H3,(H,33,34,35)/t25-/m0/s1 | | Definition date: | 2012-11-16 | | Last modified: | 2014-03-26 | | Release date: | 2013-04-03 | | Identifier: | (1R)-N~2~-[5-chloro-2-(5-chloropyridin-2-yl)-6-methylpyrimidin-4-yl]-1-phenyl-N~1~-(4-phenylbutyl)ethane-1,2-diamine |
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 | | YLC | | Name: | 5'-O-[({(2R)-2-amino-6-[(2E)-but-2-enoylamino]hexanoyl}oxy)phosphinato]adenosine | | Formula: | C20 H30 N7 O9 P | | SMILES: | O=C(/C=C/C)NCCCCC(N)C(=O)OP([O-])(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O | | InChi: | InChI=1S/C20H30N7O9P/c1-2-5-13(28)23-7-4-3-6-11(21)20(31)36-37(32,33)34-8-12-15(29)16(30)19(35-12)27-10-26-14-17(22)24-9-25-18(14)27/h2,5,9-12,15-16,19,29-30H,3-4,6-8,21H2,1H3,(H,23,28)(H,32,33)(H2,22,24,25)/p-1/b5-2+/t11-,12-,15-,16-,19-/m1/s1 | | Definition date: | 2013-11-28 | | Last modified: | 2014-03-21 | | Release date: | 2014-03-26 | | Identifier: | 5'-O-[({(2R)-2-amino-6-[(2E)-but-2-enoylamino]hexanoyl}oxy)phosphinato]adenosine |
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 | | JS3 | | Name: | 2-chloro-4-methyl-N-(naphthalen-2-yl)-1,3-thiazole-5-carboxamide | | Formula: | C15 H11 Cl N2 O S | | SMILES: | O=C(c1sc(Cl)nc1C)Nc3cc2ccccc2cc3 | | InChi: | InChI=1S/C15H11ClN2OS/c1-9-13(20-15(16)17-9)14(19)18-12-7-6-10-4-2-3-5-11(10)8-12/h2-8H,1H3,(H,18,19) | | Definition date: | 2013-04-08 | | Last modified: | 2014-03-21 | | Release date: | 2014-03-26 | | Identifier: | 2-chloro-4-methyl-N-(naphthalen-2-yl)-1,3-thiazole-5-carboxamide |
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 | | JTS | | Name: | 4-methyl-N-(naphthalen-2-yl)-1,3-thiazole-5-carboxamide | | Formula: | C15 H12 N2 O S | | SMILES: | O=C(Nc2cc1ccccc1cc2)c3scnc3C | | InChi: | InChI=1S/C15H12N2OS/c1-10-14(19-9-16-10)15(18)17-13-7-6-11-4-2-3-5-12(11)8-13/h2-9H,1H3,(H,17,18) | | Definition date: | 2013-04-02 | | Last modified: | 2014-03-21 | | Release date: | 2014-03-26 | | Identifier: | 4-methyl-N-(naphthalen-2-yl)-1,3-thiazole-5-carboxamide |
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 | | JTT | | Name: | 2,4-dimethyl-N-(naphthalen-2-yl)-1,3-thiazole-5-carboxamide | | Formula: | C16 H14 N2 O S | | SMILES: | O=C(c1sc(nc1C)C)Nc3cc2ccccc2cc3 | | InChi: | InChI=1S/C16H14N2OS/c1-10-15(20-11(2)17-10)16(19)18-14-8-7-12-5-3-4-6-13(12)9-14/h3-9H,1-2H3,(H,18,19) | | Definition date: | 2013-04-02 | | Last modified: | 2014-03-21 | | Release date: | 2014-03-26 | | Identifier: | 2,4-dimethyl-N-(naphthalen-2-yl)-1,3-thiazole-5-carboxamide |
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 | | JTU | | Name: | 6-bromo-2-{4-[(2R)-butan-2-yl]phenyl}-3-methylquinoline-4-carboxylic acid | | Formula: | C21 H20 Br N O2 | | SMILES: | O=C(O)c1c3cc(Br)ccc3nc(c1C)c2ccc(cc2)C(C)CC | | InChi: | InChI=1S/C21H20BrNO2/c1-4-12(2)14-5-7-15(8-6-14)20-13(3)19(21(24)25)17-11-16(22)9-10-18(17)23-20/h5-12H,4H2,1-3H3,(H,24,25)/t12-/m1/s1 | | Definition date: | 2013-04-02 | | Last modified: | 2014-03-21 | | Release date: | 2014-03-26 | | Identifier: | 6-bromo-2-{4-[(2R)-butan-2-yl]phenyl}-3-methylquinoline-4-carboxylic acid |
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 | | 2R8 | | Name: | N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-4-[(6-methoxyisoquinolin-1-yl)oxy]-L-prolinamide | | Formula: | C35 H47 N5 O9 S | | SMILES: | O=C(N5C(C(=O)NC2(C(=O)NS(=O)(=O)C1CC1)CC2/C=C)CC(Oc3nccc4c3ccc(OC)c4)C5)C(NC(=O)OC(C)(C)C)C(C)(C)C | | InChi: | InChI=1S/C35H47N5O9S/c1-9-21-18-35(21,31(43)39-50(45,46)24-11-12-24)38-28(41)26-17-23(48-29-25-13-10-22(47-8)16-20(25)14-15-36-29)19-40(26)30(42)27(33(2,3)4)37-32(44)49-34(5,6)7/h9-10,13-16,21,23-24,26-27H,1,11-12,17-19H2,2-8H3,(H,37,44)(H,38,41)(H,39,43)/t21-,23-,26+,27-,35-/m1/s1 | | Definition date: | 2014-01-10 | | Last modified: | 2014-03-21 | | Release date: | 2014-03-26 | | Identifier: | N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-4-[(6-methoxyisoquinolin-1-yl)oxy]-L-prolinamide |
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