 | | 64N | | Name: | 5'-[2,6-dichloro-4-(propanoylamino)phenoxy]-2'-hydroxybiphenyl-4-carboxamide | | Formula: | C22 H18 Cl2 N2 O4 | | SMILES: | c3c(ccc(c1cc(ccc1O)Oc2c(cc(NC(=O)CC)cc2Cl)Cl)c3)C(N)=O | | InChi: | InChI=1S/C22H18Cl2N2O4/c1-2-20(28)26-14-9-17(23)21(18(24)10-14)30-15-7-8-19(27)16(11-15)12-3-5-13(6-4-12)22(25)29/h3-11,27H,2H2,1H3,(H2,25,29)(H,26,28) | | Definition date: | 2016-01-25 | | Last modified: | 2016-05-13 | | Release date: | 2016-05-18 | | Identifier: | 5'-[2,6-dichloro-4-(propanoylamino)phenoxy]-2'-hydroxybiphenyl-4-carboxamide |
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 | | 64O | | Name: | N-(4-{[4'-(carbamoylamino)-6-hydroxybiphenyl-3-yl]oxy}-3,5-dichlorophenyl)propanamide | | Formula: | C22 H19 Cl2 N3 O4 | | SMILES: | O=C(N)Nc3ccc(c2cc(Oc1c(cc(NC(=O)CC)cc1Cl)Cl)ccc2O)cc3 | | InChi: | InChI=1S/C22H19Cl2N3O4/c1-2-20(29)26-14-9-17(23)21(18(24)10-14)31-15-7-8-19(28)16(11-15)12-3-5-13(6-4-12)27-22(25)30/h3-11,28H,2H2,1H3,(H,26,29)(H3,25,27,30) | | Definition date: | 2016-01-25 | | Last modified: | 2016-05-13 | | Release date: | 2016-05-18 | | Identifier: | N-(4-{[4'-(carbamoylamino)-6-hydroxybiphenyl-3-yl]oxy}-3,5-dichlorophenyl)propanamide |
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 | | 6EE | | Name: | (betaS)-4-chloro-beta-(3,5-difluorophenyl)-N-(5-fluoro-4-{2-[(2R,5S)-5-({[(2,2,2-trifluoroethyl)carbamoyl]oxy}methyl)morpholin-2-yl]ethyl}pyridin-3-yl)-L-phenylalaninamide | | Formula: | C30 H30 Cl F6 N5 O4 | | SMILES: | C1NC(COC1CCc2c(cncc2NC(=O)C(C(c3ccc(cc3)Cl)c4cc(cc(c4)F)F)N)F)COC(=O)NCC(F)(F)F | | InChi: | InChI=1S/C30H30ClF6N5O4/c31-18-3-1-16(2-4-18)26(17-7-19(32)9-20(33)8-17)27(38)28(43)42-25-12-39-11-24(34)23(25)6-5-22-10-40-21(13-45-22)14-46-29(44)41-15-30(35,36)37/h1-4,7-9,11-12,21-22,26-27,40H,5-6,10,13-15,38H2,(H,41,44)(H,42,43)/t21-,22+,26-,27-/m0/s1 | | Definition date: | 2016-03-22 | | Last modified: | 2016-05-13 | | Release date: | 2016-05-18 | | Identifier: | (betaS)-4-chloro-beta-(3,5-difluorophenyl)-N-(5-fluoro-4-{2-[(2R,5S)-5-({[(2,2,2-trifluoroethyl)carbamoyl]oxy}methyl)morpholin-2-yl]ethyl}pyridin-3-yl)-L-phenylalaninamide |
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 | | 6EF | | Name: | N-(2-{2-[(2R,5S)-5-{[(benzylcarbamoyl)oxy]methyl}morpholin-2-yl]ethyl}phenyl)-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide | | Formula: | C38 H42 N4 O6 | | SMILES: | C(OC)(NC(C(=O)Nc3c(CCC1CNC(CO1)COC(=O)NCc2ccccc2)cccc3)C(c4ccccc4)c5ccccc5)=O | | InChi: | InChI=1S/C38H42N4O6/c1-46-38(45)42-35(34(29-16-7-3-8-17-29)30-18-9-4-10-19-30)36(43)41-33-20-12-11-15-28(33)21-22-32-24-39-31(25-47-32)26-48-37(44)40-23-27-13-5-2-6-14-27/h2-20,31-32,34-35,39H,21-26H2,1H3,(H,40,44)(H,41,43)(H,42,45)/t31-,32+,35-/m0/s1 | | Definition date: | 2016-03-22 | | Last modified: | 2016-05-13 | | Release date: | 2016-05-18 | | Identifier: | N-(2-{2-[(2R,5S)-5-{[(benzylcarbamoyl)oxy]methyl}morpholin-2-yl]ethyl}phenyl)-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide |
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 | | 6EG | | Name: | N-{2-[(3S)-3-{[(4-aminophenyl)methyl]amino}-4-hydroxybutyl]phenyl}-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide | | Formula: | C34 H38 N4 O4 | | SMILES: | C(CC(NCc1ccc(cc1)N)CO)c2ccccc2NC(=O)C(NC(=O)OC)C(c3ccccc3)c4ccccc4 | | InChi: | InChI=1S/C34H38N4O4/c1-42-34(41)38-32(31(26-11-4-2-5-12-26)27-13-6-3-7-14-27)33(40)37-30-15-9-8-10-25(30)18-21-29(23-39)36-22-24-16-19-28(35)20-17-24/h2-17,19-20,29,31-32,36,39H,18,21-23,35H2,1H3,(H,37,40)(H,38,41)/t29-,32-/m0/s1 | | Definition date: | 2016-03-22 | | Last modified: | 2016-05-13 | | Release date: | 2016-05-18 | | Identifier: | N-{2-[(3S)-3-{[(4-aminophenyl)methyl]amino}-4-hydroxybutyl]phenyl}-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide |
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 | | 6EH | | Name: | Nalpha-(methoxycarbonyl)-N-{3-[(2R)-morpholin-2-yl]propyl}-beta-phenyl-L-phenylalaninamide | | Formula: | C24 H31 N3 O4 | | SMILES: | C3NCC(CCCNC(=O)C(C(c1ccccc1)c2ccccc2)NC(OC)=O)OC3 | | InChi: | InChI=1S/C24H31N3O4/c1-30-24(29)27-22(23(28)26-14-8-13-20-17-25-15-16-31-20)21(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-7,9-12,20-22,25H,8,13-17H2,1H3,(H,26,28)(H,27,29)/t20-,22+/m1/s1 | | Definition date: | 2016-03-22 | | Last modified: | 2016-05-13 | | Release date: | 2016-05-18 | | Identifier: | Nalpha-(methoxycarbonyl)-N-{3-[(2R)-morpholin-2-yl]propyl}-beta-phenyl-L-phenylalaninamide |
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 | | 6EM | | Name: | (2S)-1-amino-N,N,N-trimethyl-1-oxobutan-2-aminium | | Formula: | C7 H17 N2 O | | SMILES: | CCC(C(=O)N)[N+](C)(C)C | | InChi: | InChI=1S/C7H16N2O/c1-5-6(7(8)10)9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1/t6-/m0/s1 | | Definition date: | 2016-03-23 | | Last modified: | 2016-05-13 | | Release date: | 2016-05-18 | | Identifier: | (2S)-1-amino-N,N,N-trimethyl-1-oxobutan-2-aminium |
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 | | 6GD | | Name: | 6-(tert-butylsulfonyl)-N-(5-fluoro-2H-indazol-3-yl)quinolin-4-amine | | Formula: | C20 H19 F N4 O2 S | | SMILES: | c3cc(cc4c(Nc1c2c(nn1)ccc(F)c2)ccnc34)S(C(C)(C)C)(=O)=O | | InChi: | InChI=1S/C20H19FN4O2S/c1-20(2,3)28(26,27)13-5-7-16-14(11-13)17(8-9-22-16)23-19-15-10-12(21)4-6-18(15)24-25-19/h4-11H,1-3H3,(H2,22,23,24,25) | | Definition date: | 2016-04-06 | | Last modified: | 2016-05-13 | | Release date: | 2016-05-18 | | Identifier: | 6-(tert-butylsulfonyl)-N-(5-fluoro-2H-indazol-3-yl)quinolin-4-amine |
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 | | 6GE | | Name: | 4-methyl-3-{[6-(methylsulfonyl)quinolin-4-yl]amino}phenol | | Formula: | C17 H16 N2 O3 S | | SMILES: | N(c2c1cc(ccc1ncc2)S(C)(=O)=O)c3cc(ccc3C)O | | InChi: | InChI=1S/C17H16N2O3S/c1-11-3-4-12(20)9-17(11)19-16-7-8-18-15-6-5-13(10-14(15)16)23(2,21)22/h3-10,20H,1-2H3,(H,18,19) | | Definition date: | 2016-04-06 | | Last modified: | 2016-05-13 | | Release date: | 2016-05-18 | | Identifier: | 4-methyl-3-{[6-(methylsulfonyl)quinolin-4-yl]amino}phenol |
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 | | 6LP | | Name: | N~1~-(4-{2-[(3-chlorophenyl)amino]pyrimidin-4-yl}pyridin-2-yl)ethane-1,2-diamine | | Formula: | C17 H17 Cl N6 | | SMILES: | c1(nc(ncc1)Nc2cc(ccc2)Cl)c3cc(ncc3)NCCN | | InChi: | InChI=1S/C17H17ClN6/c18-13-2-1-3-14(11-13)23-17-22-8-5-15(24-17)12-4-7-20-16(10-12)21-9-6-19/h1-5,7-8,10-11H,6,9,19H2,(H,20,21)(H,22,23,24) | | Definition date: | 2016-05-02 | | Last modified: | 2016-05-13 | | Release date: | 2016-05-18 | | Identifier: | N~1~-(4-{2-[(3-chlorophenyl)amino]pyrimidin-4-yl}pyridin-2-yl)ethane-1,2-diamine |
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 | | 34Y | | Name: | 4-[(4-methylpiperazin-1-yl)methyl]-N-{3-[3-methyl-4-({[5-(propan-2-yl)-1,2-oxazol-3-yl]carbamoyl}amino)phenyl]-1H-pyrazol-5-yl}benzamide | | Formula: | C30 H36 N8 O3 | | SMILES: | C(c5onc(NC(Nc1ccc(cc1C)c4cc(NC(=O)c2ccc(cc2)CN3CCN(CC3)C)nn4)=O)c5)(C)C | | InChi: | InChI=1S/C30H36N8O3/c1-19(2)26-17-28(36-41-26)33-30(40)31-24-10-9-23(15-20(24)3)25-16-27(35-34-25)32-29(39)22-7-5-21(6-8-22)18-38-13-11-37(4)12-14-38/h5-10,15-17,19H,11-14,18H2,1-4H3,(H2,31,33,36,40)(H2,32,34,35,39) | | Definition date: | 2016-03-24 | | Last modified: | 2016-05-13 | | Release date: | 2016-05-18 | | Identifier: | 4-[(4-methylpiperazin-1-yl)methyl]-N-{3-[3-methyl-4-({[5-(propan-2-yl)-1,2-oxazol-3-yl]carbamoyl}amino)phenyl]-1H-pyrazol-5-yl}benzamide |
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 | | 729 | | Name: | N-[3-(4-{[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]amino}-3-methylphenyl)-1H-pyrazol-5-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide | | Formula: | C31 H38 N8 O3 | | SMILES: | c4(c(cc(c3nnc(NC(c2ccc(CN1CCN(CC1)C)cc2)=O)c3)cc4)C)NC(Nc5noc(c5)C(C)(C)C)=O | | InChi: | InChI=1S/C31H38N8O3/c1-20-16-23(10-11-24(20)32-30(41)34-28-18-26(42-37-28)31(2,3)4)25-17-27(36-35-25)33-29(40)22-8-6-21(7-9-22)19-39-14-12-38(5)13-15-39/h6-11,16-18H,12-15,19H2,1-5H3,(H2,32,34,37,41)(H2,33,35,36,40) | | Definition date: | 2016-03-24 | | Last modified: | 2016-05-13 | | Release date: | 2016-05-18 | | Identifier: | N-[3-(4-{[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]amino}-3-methylphenyl)-1H-pyrazol-5-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide |
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 | | 5N1 | | Name: | 6-ethyl-5-[(3~{S})-3-(6-pyridin-4-yl-1,3-benzodioxol-4-yl)but-1-ynyl]pyrimidine-2,4-diamine | | Formula: | C22 H21 N5 O2 | | SMILES: | CCc1nc(N)nc(N)c1C#C[CH](C)c2cc(cc3OCOc23)c4ccncc4 | | InChi: | InChI=1S/C22H21N5O2/c1-3-18-16(21(23)27-22(24)26-18)5-4-13(2)17-10-15(14-6-8-25-9-7-14)11-19-20(17)29-12-28-19/h6-11,13H,3,12H2,1-2H3,(H4,23,24,26,27)/t13-/m0/s1 | | Definition date: | 2015-10-26 | | Last modified: | 2016-05-13 | | Release date: | 2016-05-18 | | Identifier: | 6-ethyl-5-[(3~{S})-3-(6-pyridin-4-yl-1,3-benzodioxol-4-yl)but-1-ynyl]pyrimidine-2,4-diamine |
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 | | 1W5 | | Name: | (1R)-1-(6-amino-2-hydroxy-5-nitropyridin-3-yl)-1,4-anhydro-2-deoxy-5-O-phosphono-D-erythro-pentitol | | Formula: | C10 H14 N3 O9 P | | SMILES: | [N+]([O-])(c1c(nc(c(c1)C2OC(C(C2)O)COP(O)(O)=O)O)N)=O | | InChi: | InChI=1S/C10H14N3O9P/c11-9-5(13(16)17)1-4(10(15)12-9)7-2-6(14)8(22-7)3-21-23(18,19)20/h1,6-8,14H,2-3H2,(H3,11,12,15)(H2,18,19,20)/t6-,7+,8+/m0/s1 | | Definition date: | 2013-06-28 | | Last modified: | 2016-05-12 | | Release date: | 2015-05-27 | | Identifier: | (1R)-1-(6-amino-2-hydroxy-5-nitropyridin-3-yl)-1,4-anhydro-2-deoxy-5-O-phosphono-D-erythro-pentitol |
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 | | ZS2 | | Name: | (4~{S})-4-[4-fluoranyl-3-(isoquinolin-1-ylmethylcarbamoyl)phenyl]-~{N}-(1~{H}-indazol-5-yl)-6-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide | | Formula: | C30 H24 F N7 O3 | | SMILES: | CC1=C([CH](NC(=O)N1)c2ccc(F)c(c2)C(=O)NCc3nccc4ccccc34)C(=O)Nc5ccc6[nH]ncc6c5 | | InChi: | InChI=1S/C30H24FN7O3/c1-16-26(29(40)36-20-7-9-24-19(12-20)14-34-38-24)27(37-30(41)35-16)18-6-8-23(31)22(13-18)28(39)33-15-25-21-5-3-2-4-17(21)10-11-32-25/h2-14,27H,15H2,1H3,(H,33,39)(H,34,38)(H,36,40)(H2,35,37,41)/t27-/m0/s1 | | Definition date: | 2016-01-11 | | Last modified: | 2016-05-06 | | Release date: | 2016-05-11 | | Identifier: | (4~{S})-4-[4-fluoranyl-3-(isoquinolin-1-ylmethylcarbamoyl)phenyl]-~{N}-(1~{H}-indazol-5-yl)-6-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide |
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 | | LTD | | Name: | (5~{S},6~{R},7~{E},9~{E},11~{Z},14~{Z})-6-[(2~{R})-2-azanyl-3-(2-hydroxy-2-oxoethylamino)-3-oxidanylidene-propyl]sulfanyl-5-oxidanyl-icosa-7,9,11,14-tetraenoic acid | | Formula: | C25 H40 N2 O6 S | | SMILES: | CCCCCC=CCC=CC=CC=C[CH](SC[CH](N)C(=O)NCC(O)=O)[CH](O)CCCC(O)=O | | InChi: | InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1 | | Definition date: | 2016-01-04 | | Last modified: | 2016-05-06 | | Release date: | 2016-05-11 | | Identifier: | (5~{S},6~{R},7~{E},9~{E},11~{Z},14~{Z})-6-[(2~{R})-2-azanyl-3-(2-hydroxy-2-oxoethylamino)-3-oxidanylidene-propyl]sulfanyl-5-oxidanyl-icosa-7,9,11,14-tetraenoic acid |
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 | | 59L | | Name: | 2-[(2-carboxy-5-nitrophenyl)amino]-3-methylbenzoic acid | | Formula: | C15 H12 N2 O6 | | SMILES: | c1c(c(c(cc1)C)Nc2cc([N+]([O-])=O)ccc2C(O)=O)C(=O)O | | InChi: | InChI=1S/C15H12N2O6/c1-8-3-2-4-11(15(20)21)13(8)16-12-7-9(17(22)23)5-6-10(12)14(18)19/h2-7,16H,1H3,(H,18,19)(H,20,21) | | Definition date: | 2015-05-06 | | Last modified: | 2016-05-06 | | Release date: | 2016-05-11 | | Identifier: | 2-[(2-carboxy-5-nitrophenyl)amino]-3-methylbenzoic acid |
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 | | 4QW | | Name: | 3-{(4E)-4-[(1-methyl-1H-imidazol-5-yl)methylidene]-3,4-dihydro-2H-pyrrol-5-yl}pyridine | | Formula: | C14 H14 N4 | | SMILES: | C3N=C(c1cccnc1)C(=[C@H]c2n(C)cnc2)C3 | | InChi: | InChI=1S/C14H14N4/c1-18-10-16-9-13(18)7-11-4-6-17-14(11)12-3-2-5-15-8-12/h2-3,5,7-10H,4,6H2,1H3/b11-7+ | | Definition date: | 2015-05-13 | | Last modified: | 2016-05-06 | | Release date: | 2016-05-11 | | Identifier: | 3-{(4E)-4-[(1-methyl-1H-imidazol-5-yl)methylidene]-3,4-dihydro-2H-pyrrol-5-yl}pyridine |
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 | | 4UU | | Name: | 5'-O-[(R)-hydroxy{[(2E)-3-(4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoyl]oxy}phosphoryl]adenosine | | Formula: | C19 H20 N5 O9 P | | SMILES: | c4nc3n(C2C(C(C(COP(OC(=O)[C@H]=CC1=CCC(C=C1)=O)(O)=O)O2)O)O)cnc3c(n4)N | | InChi: | InChI=1S/C19H20N5O9P/c20-17-14-18(22-8-21-17)24(9-23-14)19-16(28)15(27)12(32-19)7-31-34(29,30)33-13(26)6-3-10-1-4-11(25)5-2-10/h1-4,6,8-9,12,15-16,19,27-28H,5,7H2,(H,29,30)(H2,20,21,22)/b6-3+/t12-,15-,16-,19-/m1/s1 | | Definition date: | 2015-06-02 | | Last modified: | 2016-05-06 | | Release date: | 2016-05-11 | | Identifier: | 5'-O-[(R)-hydroxy{[(2E)-3-(4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoyl]oxy}phosphoryl]adenosine |
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 | | 4UV | | Name: | 5'-O-[(R)-{[(2E)-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)prop-2-enoyl]oxy}(hydroxy)phosphoryl]adenosine | | Formula: | C19 H18 N5 O10 P | | SMILES: | OP(OC([C@H]=CC=1C=CC(=O)C(C=1)=O)=O)(OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)=O | | InChi: | InChI=1S/C19H18N5O10P/c20-17-14-18(22-7-21-17)24(8-23-14)19-16(29)15(28)12(33-19)6-32-35(30,31)34-13(27)4-2-9-1-3-10(25)11(26)5-9/h1-5,7-8,12,15-16,19,28-29H,6H2,(H,30,31)(H2,20,21,22)/b4-2+/t12-,15-,16-,19-/m1/s1 | | Definition date: | 2015-06-02 | | Last modified: | 2016-05-06 | | Release date: | 2016-05-11 | | Identifier: | 5'-O-[(R)-{[(2E)-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)prop-2-enoyl]oxy}(hydroxy)phosphoryl]adenosine |
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 | | 4UW | | Name: | 5'-O-[(R)-hydroxy{[(2E)-3-(5-methoxy-4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoyl]oxy}phosphoryl]adenosine | | Formula: | C20 H22 N5 O10 P | | SMILES: | n2c(c1ncn(c1nc2)C4OC(COP(=O)(OC([C@H]=CC3=CCC(=O)C(OC)=C3)=O)O)C(C4O)O)N | | InChi: | InChI=1S/C20H22N5O10P/c1-32-12-6-10(2-4-11(12)26)3-5-14(27)35-36(30,31)33-7-13-16(28)17(29)20(34-13)25-9-24-15-18(21)22-8-23-19(15)25/h2-3,5-6,8-9,13,16-17,20,28-29H,4,7H2,1H3,(H,30,31)(H2,21,22,23)/b5-3+/t13-,16-,17-,20-/m1/s1 | | Definition date: | 2015-06-02 | | Last modified: | 2016-05-06 | | Release date: | 2016-05-11 | | Identifier: | 5'-O-[(R)-hydroxy{[(2E)-3-(5-methoxy-4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoyl]oxy}phosphoryl]adenosine |
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 | | 5XX | | Name: | 2-phenyl-~{N}-[5-[[(3~{R})-1-[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide | | Formula: | C24 H24 N8 O2 S2 | | SMILES: | O=C(Cc1ccccc1)Nc2sc(N[CH]3CCN(C3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2 | | InChi: | InChI=1S/C24H24N8O2S2/c33-19(13-16-7-3-1-4-8-16)26-22-29-28-21(35-22)25-18-11-12-32(15-18)24-31-30-23(36-24)27-20(34)14-17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,25,28)(H,26,29,33)(H,27,30,34)/t18-/m1/s1 | | Definition date: | 2015-12-30 | | Last modified: | 2016-05-06 | | Release date: | 2016-05-11 | | Identifier: | 2-phenyl-~{N}-[5-[[(3~{R})-1-[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide |
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 | | 5XY | | Name: | 2-phenyl-~{N}-[5-[[(3~{S})-1-[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide | | Formula: | C24 H24 N8 O2 S2 | | SMILES: | O=C(Cc1ccccc1)Nc2sc(N[CH]3CCN(C3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2 | | InChi: | InChI=1S/C24H24N8O2S2/c33-19(13-16-7-3-1-4-8-16)26-22-29-28-21(35-22)25-18-11-12-32(15-18)24-31-30-23(36-24)27-20(34)14-17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,25,28)(H,26,29,33)(H,27,30,34)/t18-/m0/s1 | | Definition date: | 2015-12-30 | | Last modified: | 2016-05-06 | | Release date: | 2016-05-11 | | Identifier: | 2-phenyl-~{N}-[5-[[(3~{S})-1-[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide |
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 | | 5XZ | | Name: | 2-phenyl-~{N}-[5-[(3~{S})-3-[[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]oxy]pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]ethanamide | | Formula: | C24 H23 N7 O3 S2 | | SMILES: | O=C(Cc1ccccc1)Nc2sc(O[CH]3CCN(C3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2 | | InChi: | InChI=1S/C24H23N7O3S2/c32-19(13-16-7-3-1-4-8-16)25-21-27-29-23(35-21)31-12-11-18(15-31)34-24-30-28-22(36-24)26-20(33)14-17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,25,27,32)(H,26,28,33)/t18-/m0/s1 | | Definition date: | 2015-12-30 | | Last modified: | 2016-05-06 | | Release date: | 2016-05-11 | | Identifier: | 2-phenyl-~{N}-[5-[(3~{S})-3-[[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]oxy]pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]ethanamide |
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 | | 61L | | Name: | 4-methyl-2-{[2-methyl-6-(methylsulfanyl)phenyl]amino}benzoic acid | | Formula: | C16 H17 N O2 S | | SMILES: | c1ccc(C)c(c1SC)Nc2c(C(=O)O)ccc(c2)C | | InChi: | InChI=1S/C16H17NO2S/c1-10-7-8-12(16(18)19)13(9-10)17-15-11(2)5-4-6-14(15)20-3/h4-9,17H,1-3H3,(H,18,19) | | Definition date: | 2015-05-06 | | Last modified: | 2016-05-06 | | Release date: | 2016-05-11 | | Identifier: | 4-methyl-2-{[2-methyl-6-(methylsulfanyl)phenyl]amino}benzoic acid |
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