 | | XMS | | Name: | (3S)-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid | | Formula: | C16 H14 Cl N3 O2 | | SMILES: | Cn1nnc2cc(ccc12)[CH](CC(O)=O)c3ccc(Cl)cc3 | | InChi: | InChI=1S/C16H14ClN3O2/c1-20-15-7-4-11(8-14(15)18-19-20)13(9-16(21)22)10-2-5-12(17)6-3-10/h2-8,13H,9H2,1H3,(H,21,22)/t13-/m0/s1 | | Definition date: | 2015-11-17 | | Last modified: | 2016-04-08 | | Release date: | 2016-04-13 | | Identifier: | (3S)-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid |
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 | | L6I | | Name: | (3S)-3-(7-methoxy-1-methyl-1H-benzo[d][1,2,3]triazol-5-yl)-3-(4-methyl-3-(((R)-4-methyl-1,1-dioxido-3,4-dihydro-2H-benzo[b][1,4,5]oxathiazepin-2-yl)methyl)phenyl)propanoic acid | | Formula: | C28 H30 N4 O6 S | | SMILES: | COc1cc(cc2nnn(C)c12)[CH](CC(O)=O)c3ccc(C)c(CN4C[CH](C)Oc5ccccc5[S]4(=O)=O)c3 | | InChi: | InChI=1S/C28H30N4O6S/c1-17-9-10-19(22(14-27(33)34)20-12-23-28(25(13-20)37-4)31(3)30-29-23)11-21(17)16-32-15-18(2)38-24-7-5-6-8-26(24)39(32,35)36/h5-13,18,22H,14-16H2,1-4H3,(H,33,34)/t18-,22+/m1/s1 | | Definition date: | 2015-11-17 | | Last modified: | 2016-04-08 | | Release date: | 2016-04-13 | | Identifier: | (3S)-3-(7-methoxy-1-methyl-benzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-bis(oxidanylidene)-3,4-dihydro-5,1$l^{6},2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid |
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 | | 2ZI | | Name: | 8-methyl-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one | | Formula: | C16 H11 F3 N2 O | | SMILES: | Cc1cccc2C(=O)NC(=Nc12)c3ccc(cc3)C(F)(F)F | | InChi: | InChI=1S/C16H11F3N2O/c1-9-3-2-4-12-13(9)20-14(21-15(12)22)10-5-7-11(8-6-10)16(17,18)19/h2-8H,1H3,(H,20,21,22) | | Definition date: | 2015-03-19 | | Last modified: | 2016-04-08 | | Release date: | 2016-04-13 | | Identifier: | 8-methyl-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one |
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 | | NVV | | Name: | 7-[(3S,4R)-4-(3-iodanylphenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one | | Formula: | C19 H16 I N3 O2 | | SMILES: | Ic1cccc(c1)C(=O)[CH]2CNC[CH]2c3ccc4C(=O)NC=Nc4c3 | | InChi: | InChI=1S/C19H16IN3O2/c20-13-3-1-2-12(6-13)18(24)16-9-21-8-15(16)11-4-5-14-17(7-11)22-10-23-19(14)25/h1-7,10,15-16,21H,8-9H2,(H,22,23,25)/t15-,16+/m1/s1 | | Definition date: | 2015-04-08 | | Last modified: | 2016-04-08 | | Release date: | 2016-04-13 | | Identifier: | 7-[(3S,4R)-4-(3-iodanylphenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one |
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 | | 5D5 | | Name: | 2-{[(3alpha,5beta,7alpha,8alpha,14beta,17alpha)-3,7-dihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid | | Formula: | C26 H45 N O6 S | | SMILES: | C1C4(C(CC(C1)O)CC(O)C3C2C(C(C(CCC(=O)NCCS(=O)(O)=O)C)CC2)(C)CCC34)C | | InChi: | InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 | | Definition date: | 2015-09-08 | | Last modified: | 2016-04-08 | | Release date: | 2016-04-13 | | Identifier: | 2-{[(3alpha,5beta,7alpha,8alpha,14beta,17alpha)-3,7-dihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid |
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 | | B6K | | Name: | Biphenyl 3,3',4,4',5,5'-hexakisphosphate | | Formula: | C12 H16 O24 P6 | | SMILES: | O[P](O)(=O)Oc1cc(cc(O[P](O)(O)=O)c1O[P](O)(O)=O)c2cc(O[P](O)(O)=O)c(O[P](O)(O)=O)c(O[P](O)(O)=O)c2 | | InChi: | InChI=1S/C12H16O24P6/c13-37(14,15)31-7-1-5(2-8(32-38(16,17)18)11(7)35-41(25,26)27)6-3-9(33-39(19,20)21)12(36-42(28,29)30)10(4-6)34-40(22,23)24/h1-4H,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30) | | Definition date: | 2015-07-07 | | Last modified: | 2016-04-08 | | Release date: | 2016-04-13 | | Identifier: | [2,3-diphosphonooxy-5-(3,4,5-triphosphonooxyphenyl)phenyl] dihydrogen phosphate |
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 | | 4UJ | | Name: | 2-chloro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide | | Formula: | C16 H11 Cl N2 O S | | SMILES: | c3cc(Cl)c(C(Nc1scc(n1)c2ccccc2)=O)cc3 | | InChi: | InChI=1S/C16H11ClN2OS/c17-13-9-5-4-8-12(13)15(20)19-16-18-14(10-21-16)11-6-2-1-3-7-11/h1-10H,(H,18,19,20) | | Definition date: | 2015-05-29 | | Last modified: | 2016-04-08 | | Release date: | 2016-04-13 | | Identifier: | 2-chloro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide |
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 | | 4UK | | Name: | N-[4-(4-chlorophenyl)-1H-imidazol-2-yl]-2-(difluoromethyl)-5-{[(2-methylpropanoyl)amino]methyl}benzamide | | Formula: | C22 H21 Cl F2 N4 O2 | | SMILES: | O=C(NCc1ccc(C(F)F)c(c1)C(=O)Nc3ncc(c2ccc(cc2)Cl)n3)C(C)C | | InChi: | InChI=1S/C22H21ClF2N4O2/c1-12(2)20(30)26-10-13-3-8-16(19(24)25)17(9-13)21(31)29-22-27-11-18(28-22)14-4-6-15(23)7-5-14/h3-9,11-12,19H,10H2,1-2H3,(H,26,30)(H2,27,28,29,31) | | Definition date: | 2015-05-29 | | Last modified: | 2016-04-08 | | Release date: | 2016-04-13 | | Identifier: | N-[4-(4-chlorophenyl)-1H-imidazol-2-yl]-2-(difluoromethyl)-5-{[(2-methylpropanoyl)amino]methyl}benzamide |
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 | | 4UL | | Name: | 2-(difluoromethyl)-5-{[(2-methylpropanoyl)amino]methyl}-N-{5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl}pyridine-3-carboxamide | | Formula: | C23 H22 F5 N5 O2 | | SMILES: | O=C(NCc1cnc(C(F)F)c(c1)C(=O)Nc3nc(C)c(c2ccc(cc2)C(F)(F)F)n3)C(C)C | | InChi: | InChI=1S/C23H22F5N5O2/c1-11(2)20(34)30-10-13-8-16(18(19(24)25)29-9-13)21(35)33-22-31-12(3)17(32-22)14-4-6-15(7-5-14)23(26,27)28/h4-9,11,19H,10H2,1-3H3,(H,30,34)(H2,31,32,33,35) | | Definition date: | 2015-05-29 | | Last modified: | 2016-04-08 | | Release date: | 2016-04-13 | | Identifier: | 2-(difluoromethyl)-5-{[(2-methylpropanoyl)amino]methyl}-N-{5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl}pyridine-3-carboxamide |
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 | | 60O | | Name: | 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[[(2~{R})-oxan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine | | Formula: | C26 H33 N5 O2 | | SMILES: | Nc1ncnc2n(cc(c3cccc(OC[CH]4CCCCO4)c3)c12)[CH]5C[CH](C5)CN6CCC6 | | InChi: | InChI=1S/C26H33N5O2/c27-25-24-23(19-5-3-7-21(13-19)33-16-22-6-1-2-10-32-22)15-31(26(24)29-17-28-25)20-11-18(12-20)14-30-8-4-9-30/h3,5,7,13,15,17-18,20,22H,1-2,4,6,8-12,14,16H2,(H2,27,28,29)/t18-,20+,22-/m1/s1 | | Definition date: | 2016-01-12 | | Last modified: | 2016-04-08 | | Release date: | 2016-04-13 | | Identifier: | 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[[(2~{R})-oxan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine |
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 | | 68P | | Name: | (1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile | | Formula: | C20 H21 F N2 O | | SMILES: | c1(ccc(cc1)F)C3(OCc2c3ccc(C#N)c2)CCCN(C)C | | InChi: | InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1 | | Definition date: | 2016-02-17 | | Last modified: | 2016-04-08 | | Release date: | 2016-04-13 | | Identifier: | (1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile |
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 | | 68U | | Name: | N-methyl-8-(1-methyl-2,2-dioxo-2,3-dihydro-1H-2lambda~6~,1-benzothiazol-5-yl)-1,6-naphthyridine-2-carboxamide | | Formula: | C18 H16 N4 O3 S | | SMILES: | CNC(=O)c1ccc4c(n1)c(c3cc2CS(=O)(N(c2cc3)C)=O)cnc4 | | InChi: | InChI=1S/C18H16N4O3S/c1-19-18(23)15-5-3-12-8-20-9-14(17(12)21-15)11-4-6-16-13(7-11)10-26(24,25)22(16)2/h3-9H,10H2,1-2H3,(H,19,23) | | Definition date: | 2016-02-18 | | Last modified: | 2016-04-08 | | Release date: | 2016-04-13 | | Identifier: | N-methyl-8-(1-methyl-2,2-dioxo-2,3-dihydro-1H-2lambda~6~,1-benzothiazol-5-yl)-1,6-naphthyridine-2-carboxamide |
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 | | 69D | | Name: | (1S)-1-(4-bromophenyl)-1-[3-(dimethylamino)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile | | Formula: | C20 H21 Br N2 O | | SMILES: | C1(c2c(CO1)cc(cc2)C#N)(c3ccc(cc3)Br)CCCN(C)C | | InChi: | InChI=1S/C20H21BrN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1 | | Definition date: | 2016-02-19 | | Last modified: | 2016-04-08 | | Release date: | 2016-04-13 | | Identifier: | (1S)-1-(4-bromophenyl)-1-[3-(dimethylamino)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile |
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 | | RJI | | Name: | 2,4,6-TRIOXO-1-PHENYL-HEXAHYDROPYRIMIDINE-5-CARBOXAMIDE | | Formula: | C11 H9 N3 O4 | | SMILES: | NC(=O)[CH]1C(=O)NC(=O)N(C1=O)c2ccccc2 | | InChi: | InChI=1S/C11H9N3O4/c12-8(15)7-9(16)13-11(18)14(10(7)17)6-4-2-1-3-5-6/h1-5,7H,(H2,12,15)(H,13,16,18)/t7-/m0/s1 | | Definition date: | 2015-09-07 | | Last modified: | 2016-04-08 | | Release date: | 2016-04-13 | | Identifier: | (5S)-2,4,6-tris(oxidanylidene)-1-phenyl-1,3-diazinane-5-carboxamide |
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 | | RJN | | Name: | BENZYL N-{[4-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)PHENYL]METHYL}CARBAMATE | | Formula: | C23 H19 N3 O3 | | SMILES: | O=C(NCc1ccc(cc1)C2=Nc3ccccc3C(=O)N2)OCc4ccccc4 | | InChi: | InChI=1S/C23H19N3O3/c27-22-19-8-4-5-9-20(19)25-21(26-22)18-12-10-16(11-13-18)14-24-23(28)29-15-17-6-2-1-3-7-17/h1-13H,14-15H2,(H,24,28)(H,25,26,27) | | Definition date: | 2015-03-27 | | Last modified: | 2016-04-08 | | Release date: | 2016-04-13 | | Identifier: | (phenylmethyl) N-[[4-(4-oxidanylidene-3H-quinazolin-2-yl)phenyl]methyl]carbamate |
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 | | S0W | | Name: | 3-(4-CHLOROPHENYL)PROPANOIC ACID | | Formula: | C9 H9 Cl O2 | | SMILES: | OC(=O)CCc1ccc(Cl)cc1 | | InChi: | InChI=1S/C9H9ClO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12) | | Definition date: | 2015-11-16 | | Last modified: | 2016-04-08 | | Release date: | 2016-04-13 | | Identifier: | 3-(4-chlorophenyl)propanoic acid |
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 | | S3N | | Name: | 7-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one | | Formula: | C20 H16 F3 N3 O2 | | SMILES: | FC(F)(F)c1ccc(cc1)C(=O)[CH]2CNC[CH]2c3ccc4C(=O)NC=Nc4c3 | | InChi: | InChI=1S/C20H16F3N3O2/c21-20(22,23)13-4-1-11(2-5-13)18(27)16-9-24-8-15(16)12-3-6-14-17(7-12)25-10-26-19(14)28/h1-7,10,15-16,24H,8-9H2,(H,25,26,28)/t15-,16+/m1/s1 | | Definition date: | 2015-04-09 | | Last modified: | 2016-04-08 | | Release date: | 2016-04-13 | | Identifier: | 7-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one |
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 | | 8AZ | | Name: | 8-aza-nebularine-5'-monophosphate | | Formula: | C9 H14 N5 O8 P | | SMILES: | O[CH]1NC=Nc2n(nnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O | | InChi: | InChI=1S/C9H14N5O8P/c15-5-3(1-21-23(18,19)20)22-9(6(5)16)14-7-4(12-13-14)8(17)11-2-10-7/h2-3,5-6,8-9,15-17H,1H2,(H,10,11)(H2,18,19,20)/t3-,5-,6-,8-,9-/m1/s1 | | Definition date: | 2015-10-27 | | Last modified: | 2016-04-08 | | Release date: | 2016-04-13 | | Identifier: | [(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-[(7~{R})-7-oxidanyl-6,7-dihydro-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methyl dihydrogen phosphate |
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 | | 8BQ | | Name: | 7-[(3S,4R)-4-(3-fluorophenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one | | Formula: | C19 H16 F N3 O2 | | SMILES: | Fc1cccc(c1)C(=O)[CH]2CNC[CH]2c3ccc4C(=O)NC=Nc4c3 | | InChi: | InChI=1S/C19H16FN3O2/c20-13-3-1-2-12(6-13)18(24)16-9-21-8-15(16)11-4-5-14-17(7-11)22-10-23-19(14)25/h1-7,10,15-16,21H,8-9H2,(H,22,23,25)/t15-,16+/m1/s1 | | Definition date: | 2015-04-09 | | Last modified: | 2016-04-08 | | Release date: | 2016-04-13 | | Identifier: | 7-[(3S,4R)-4-(3-fluorophenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one |
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 | | 06R | | Name: | 2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one | | Formula: | C15 H9 F3 N2 O | | SMILES: | FC(F)(F)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2 | | InChi: | InChI=1S/C15H9F3N2O/c16-15(17,18)10-7-5-9(6-8-10)13-19-12-4-2-1-3-11(12)14(21)20-13/h1-8H,(H,19,20,21) | | Definition date: | 2015-03-27 | | Last modified: | 2016-04-08 | | Release date: | 2016-04-13 | | Identifier: | 2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one |
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 | | AUE | | Name: | 6-(3-chlorophenyl)pteridine-2,4,7-triamine | | Formula: | C12 H10 Cl N7 | | SMILES: | n1c(N)nc2c(c1N)nc(c(n2)N)c3cccc(c3)Cl | | InChi: | InChI=1S/C12H10ClN7/c13-6-3-1-2-5(4-6)7-9(14)18-11-8(17-7)10(15)19-12(16)20-11/h1-4H,(H6,14,15,16,18,19,20) | | Definition date: | 2016-02-29 | | Last modified: | 2016-04-08 | | Release date: | 2016-04-13 | | Identifier: | 6-(3-chlorophenyl)pteridine-2,4,7-triamine |
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 | | AUG | | Name: | 6-(3-bromophenyl)pteridine-2,4,7-triamine | | Formula: | C12 H10 Br N7 | | SMILES: | n1c(N)nc2c(c1N)nc(c(n2)N)c3cccc(c3)Br | | InChi: | InChI=1S/C12H10BrN7/c13-6-3-1-2-5(4-6)7-9(14)18-11-8(17-7)10(15)19-12(16)20-11/h1-4H,(H6,14,15,16,18,19,20) | | Definition date: | 2016-02-29 | | Last modified: | 2016-04-08 | | Release date: | 2016-04-13 | | Identifier: | 6-(3-bromophenyl)pteridine-2,4,7-triamine |
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 | | 5JE | | Name: | 2-IMIDAZOL-1-YL-1H-BENZIMIDAZOLE | | Formula: | C10 H8 N4 | | SMILES: | [nH]1c2ccccc2nc1n3ccnc3 | | InChi: | InChI=1S/C10H8N4/c1-2-4-9-8(3-1)12-10(13-9)14-6-5-11-7-14/h1-7H,(H,12,13) | | Definition date: | 2015-09-07 | | Last modified: | 2016-04-08 | | Release date: | 2016-04-13 | | Identifier: | 2-imidazol-1-yl-1H-benzimidazole |
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 | | 5RE | | Name: | (2~{S})-3-(4-fluorophenyl)-2-[2-(3-hydroxyphenyl)ethanoylamino]-~{N}-[(1~{S})-1-phenylethyl]propanamide | | Formula: | C25 H25 F N2 O3 | | SMILES: | C[CH](NC(=O)[CH](Cc1ccc(F)cc1)NC(=O)Cc2cccc(O)c2)c3ccccc3 | | InChi: | InChI=1S/C25H25FN2O3/c1-17(20-7-3-2-4-8-20)27-25(31)23(15-18-10-12-21(26)13-11-18)28-24(30)16-19-6-5-9-22(29)14-19/h2-14,17,23,29H,15-16H2,1H3,(H,27,31)(H,28,30)/t17-,23-/m0/s1 | | Definition date: | 2015-11-17 | | Last modified: | 2016-04-08 | | Release date: | 2016-04-13 | | Identifier: | (2~{S})-3-(4-fluorophenyl)-2-[2-(3-hydroxyphenyl)ethanoylamino]-~{N}-[(1~{S})-1-phenylethyl]propanamide |
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 | | 5RF | | Name: | (2~{S})-3-(2-bromophenyl)-2-[2-(4-methoxyphenyl)ethanoylamino]-~{N}-[(1~{S})-1-phenylethyl]propanamide | | Formula: | C26 H27 Br N2 O3 | | SMILES: | COc1ccc(CC(=O)N[CH](Cc2ccccc2Br)C(=O)N[CH](C)c3ccccc3)cc1 | | InChi: | InChI=1S/C26H27BrN2O3/c1-18(20-8-4-3-5-9-20)28-26(31)24(17-21-10-6-7-11-23(21)27)29-25(30)16-19-12-14-22(32-2)15-13-19/h3-15,18,24H,16-17H2,1-2H3,(H,28,31)(H,29,30)/t18-,24-/m0/s1 | | Definition date: | 2015-11-17 | | Last modified: | 2016-04-08 | | Release date: | 2016-04-13 | | Identifier: | (2~{S})-3-(2-bromophenyl)-2-[2-(4-methoxyphenyl)ethanoylamino]-~{N}-[(1~{S})-1-phenylethyl]propanamide |
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