| E39 | Name: | (2~{S})-4-fluoranyl-2-(1~{H}-imidazol-5-yl)-1-propan-2-yl-2,3-dihydroindole | Formula: | C14 H16 F N3 | SMILES: | CC(C)N1[CH](Cc2c(F)cccc12)c3[nH]cnc3 | InChi: | InChI=1S/C14H16FN3/c1-9(2)18-13-5-3-4-11(15)10(13)6-14(18)12-7-16-8-17-12/h3-5,7-9,14H,6H2,1-2H3,(H,16,17)/t14-/m0/s1 | Definition date: | 2019-10-03 | Last modified: | 2019-11-29 | Release date: | 2019-12-04 | Identifier: | (2~{S})-4-fluoranyl-2-(1~{H}-imidazol-5-yl)-1-propan-2-yl-2,3-dihydroindole |
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| FZK | Name: | 5'-O-(N-(L-seryl)-Sulfamoyl)uridine | Formula: | C12 H18 N4 O10 S | SMILES: | N[CH](CO)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=O)NC2=O | InChi: | InChI=1S/C12H18N4O10S/c13-5(3-17)10(21)15-27(23,24)25-4-6-8(19)9(20)11(26-6)16-2-1-7(18)14-12(16)22/h1-2,5-6,8-9,11,17,19-20H,3-4,13H2,(H,15,21)(H,14,18,22)/t5-,6+,8+,9+,11+/m0/s1 | Definition date: | 2018-08-20 | Last modified: | 2019-11-29 | Release date: | 2019-12-04 | Identifier: | [(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]sulfamate |
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| FZQ | Name: | 5'-O-(N-(L-seryl)-sulfamoyl)cytidine | Formula: | C12 H19 N5 O9 S | SMILES: | N[CH](CO)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=NC2=O)N | InChi: | InChI=1S/C12H19N5O9S/c13-5(3-18)10(21)16-27(23,24)25-4-6-8(19)9(20)11(26-6)17-2-1-7(14)15-12(17)22/h1-2,5-6,8-9,11,18-20H,3-4,13H2,(H,16,21)(H2,14,15,22)/t5-,6+,8+,9+,11+/m0/s1 | Definition date: | 2018-08-20 | Last modified: | 2019-11-29 | Release date: | 2019-12-04 | Identifier: | [(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]sulfamate |
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| FZT | Name: | 5'-O-(N-(L-seryl)-sulfamoyl)N3-methyluridine | Formula: | C13 H20 N4 O10 S | SMILES: | CN1C(=O)C=CN([CH]2O[CH](CO[S](=O)(=O)NC(=O)[CH](N)CO)[CH](O)[CH]2O)C1=O | InChi: | InChI=1S/C13H20N4O10S/c1-16-8(19)2-3-17(13(16)23)12-10(21)9(20)7(27-12)5-26-28(24,25)15-11(22)6(14)4-18/h2-3,6-7,9-10,12,18,20-21H,4-5,14H2,1H3,(H,15,22)/t6-,7+,9+,10+,12+/m0/s1 | Definition date: | 2018-08-20 | Last modified: | 2019-11-29 | Release date: | 2019-12-04 | Identifier: | [(2~{R},3~{S},4~{R},5~{R})-5-[3-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]sulfamate |
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| GRH | Name: | (2~{R})-~{N}-[4-(3-chloranylphenoxy)-3-sulfamoyl-phenyl]-2-phenyl-propanamide | Formula: | C21 H19 Cl N2 O4 S | SMILES: | C[CH](C(=O)Nc1ccc(Oc2cccc(Cl)c2)c(c1)[S](N)(=O)=O)c3ccccc3 | InChi: | InChI=1S/C21H19ClN2O4S/c1-14(15-6-3-2-4-7-15)21(25)24-17-10-11-19(20(13-17)29(23,26)27)28-18-9-5-8-16(22)12-18/h2-14H,1H3,(H,24,25)(H2,23,26,27)/t14-/m1/s1 | Definition date: | 2018-10-05 | Last modified: | 2019-11-29 | Release date: | 2019-12-04 | Identifier: | (2~{R})-~{N}-[4-(3-chloranylphenoxy)-3-sulfamoyl-phenyl]-2-phenyl-propanamide |
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| JBG | Name: | N-{3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzene-1-carbonyl}-L-phenylalanine | Formula: | C23 H27 Cl2 N3 O5 | SMILES: | C1CN(CCN1C)CCOc3c(cc(C(=O)NC(Cc2ccccc2)C(O)=O)c(O)c3Cl)Cl | InChi: | InChI=1S/C23H27Cl2N3O5/c1-27-7-9-28(10-8-27)11-12-33-21-17(24)14-16(20(29)19(21)25)22(30)26-18(23(31)32)13-15-5-3-2-4-6-15/h2-6,14,18,29H,7-13H2,1H3,(H,26,30)(H,31,32)/t18-/m0/s1 | Definition date: | 2018-08-28 | Last modified: | 2019-11-22 | Release date: | 2019-11-27 | Identifier: | N-{3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzene-1-carbonyl}-L-phenylalanine |
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| KUW | Name: | 2-[5-chloranyl-6-[4-[[1,1,3-tris(oxidanylidene)-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl]amino]piperidin-1-yl]pyridin-3-yl]ethanoic acid | Formula: | C24 H27 Cl N4 O5 S | SMILES: | CC(C)N1C(=O)C(=C(c2ccccc2)[S]1(=O)=O)NC3CCN(CC3)c4ncc(CC(O)=O)cc4Cl | InChi: | InChI=1S/C24H27ClN4O5S/c1-15(2)29-24(32)21(22(35(29,33)34)17-6-4-3-5-7-17)27-18-8-10-28(11-9-18)23-19(25)12-16(14-26-23)13-20(30)31/h3-7,12,14-15,18,27H,8-11,13H2,1-2H3,(H,30,31) | Definition date: | 2019-06-28 | Last modified: | 2019-11-22 | Release date: | 2019-11-27 | Identifier: | 2-[5-chloranyl-6-[4-[[1,1,3-tris(oxidanylidene)-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl]amino]piperidin-1-yl]pyridin-3-yl]ethanoic acid |
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| KUY | Name: | 5-amino-N-{5-[(4S)-4-aminoazepan-1-yl]-1-methyl-1H-pyrazol-4-yl}-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide | Formula: | C20 H23 F2 N7 O S | SMILES: | n3(c(c(NC(c2nc(c1c(cccc1F)F)sc2N)=O)cn3)N4CCC(CCC4)N)C | InChi: | InChI=1S/C20H23F2N7OS/c1-28-20(29-8-3-4-11(23)7-9-29)14(10-25-28)26-18(30)16-17(24)31-19(27-16)15-12(21)5-2-6-13(15)22/h2,5-6,10-11H,3-4,7-9,23-24H2,1H3,(H,26,30)/t11-/m0/s1 | Definition date: | 2019-01-17 | Last modified: | 2019-11-22 | Release date: | 2019-11-27 | Identifier: | 5-amino-N-{5-[(4S)-4-aminoazepan-1-yl]-1-methyl-1H-pyrazol-4-yl}-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide |
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| KVK | Name: | 6-[4-[[3-oxidanyl-1,1-bis(oxidanylidene)-5-phenyl-2-propan-2-yl-3~{H}-1,2-thiazol-4-yl]amino]butyl]pyridine-2-sulfonamide | Formula: | C21 H28 N4 O5 S2 | SMILES: | CC(C)N1[CH](O)C(=C(c2ccccc2)[S]1(=O)=O)NCCCCc3cccc(n3)[S](N)(=O)=O | InChi: | InChI=1S/C21H28N4O5S2/c1-15(2)25-21(26)19(20(32(25,29)30)16-9-4-3-5-10-16)23-14-7-6-11-17-12-8-13-18(24-17)31(22,27)28/h3-5,8-10,12-13,15,21,23,26H,6-7,11,14H2,1-2H3,(H2,22,27,28)/t21-/m0/s1 | Definition date: | 2019-06-29 | Last modified: | 2019-11-22 | Release date: | 2019-11-27 | Identifier: | 6-[4-[[3-oxidanyl-1,1-bis(oxidanylidene)-5-phenyl-2-propan-2-yl-3~{H}-1,2-thiazol-4-yl]amino]butyl]pyridine-2-sulfonamide |
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| K6S | Name: | N-[3-(tert-butylamino)propyl]-3-(propan-2-yl)benzamide | Formula: | C17 H28 N2 O | SMILES: | N(CCCNC(C)(C)C)C(c1cc(C(C)C)ccc1)=O | InChi: | InChI=1S/C17H28N2O/c1-13(2)14-8-6-9-15(12-14)16(20)18-10-7-11-19-17(3,4)5/h6,8-9,12-13,19H,7,10-11H2,1-5H3,(H,18,20) | Definition date: | 2018-11-01 | Last modified: | 2019-11-22 | Release date: | 2019-11-27 | Identifier: | N-[3-(tert-butylamino)propyl]-3-(propan-2-yl)benzamide |
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| MVE | Name: | cyclopropyl-[4-[6-[5-(4-ethoxy-1-propan-2-yl-piperidin-4-yl)pyridin-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone | Formula: | C30 H40 N6 O2 | SMILES: | CCOC1(CCN(CC1)C(C)C)c2ccc(nc2)c3cn4nccc(N5CCN(CC5)C(=O)C6CC6)c4c3 | InChi: | InChI=1S/C30H40N6O2/c1-4-38-30(10-13-33(14-11-30)22(2)3)25-7-8-26(31-20-25)24-19-28-27(9-12-32-36(28)21-24)34-15-17-35(18-16-34)29(37)23-5-6-23/h7-9,12,19-23H,4-6,10-11,13-18H2,1-3H3 | Definition date: | 2019-10-24 | Last modified: | 2019-11-22 | Release date: | 2019-11-27 | Identifier: | cyclopropyl-[4-[6-[5-(4-ethoxy-1-propan-2-yl-piperidin-4-yl)pyridin-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone |
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| 4FQ | Name: | 4-amino-5-hydroxy-6-[(E)-(3-{[3-(2-methylpropanoyl)pyrazolo[1,5-a]pyridin-2-yl]methyl}phenyl)diazenyl]naphthalene-1,3-disulfonic acid | Formula: | C28 H25 N5 O8 S2 | SMILES: | CC(C)C(c2c1n(cccc1)nc2Cc3cccc(c3)N=Nc5ccc4c(S(O)(=O)=O)cc(c(c4c5O)N)S(O)(=O)=O)=O | InChi: | InChI=1S/C28H25N5O8S2/c1-15(2)27(34)25-20(32-33-11-4-3-8-21(25)33)13-16-6-5-7-17(12-16)30-31-19-10-9-18-22(42(36,37)38)14-23(43(39,40)41)26(29)24(18)28(19)35/h3-12,14-15,35H,13,29H2,1-2H3,(H,36,37,38)(H,39,40,41)/b31-30+ | Definition date: | 2015-03-17 | Last modified: | 2019-11-22 | Release date: | 2019-11-27 | Identifier: | 4-amino-5-hydroxy-6-[(E)-(3-{[3-(2-methylpropanoyl)pyrazolo[1,5-a]pyridin-2-yl]methyl}phenyl)diazenyl]naphthalene-1,3-disulfonic acid |
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| HJW | Name: | ethyl (2~{S})-2-[(2-chloranyl-6-methyl-phenyl)-thiophen-2-ylcarbonyl-amino]propanoate | Formula: | C17 H18 Cl N O3 S | SMILES: | CCOC(=O)[CH](C)N(C(=O)c1sccc1)c2c(C)cccc2Cl | InChi: | InChI=1S/C17H18ClNO3S/c1-4-22-17(21)12(3)19(16(20)14-9-6-10-23-14)15-11(2)7-5-8-13(15)18/h5-10,12H,4H2,1-3H3/t12-/m0/s1 | Definition date: | 2018-12-11 | Last modified: | 2019-11-22 | Release date: | 2019-11-27 | Identifier: | ethyl (2~{S})-2-[(2-chloranyl-6-methyl-phenyl)-thiophen-2-ylcarbonyl-amino]propanoate |
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| HKE | Name: | propan-2-yl (2~{S})-2-[[2,6-bis(chloranyl)phenyl]-(furan-2-ylcarbonyl)amino]propanoate | Formula: | C17 H17 Cl2 N O4 | SMILES: | CC(C)OC(=O)[CH](C)N(C(=O)c1occc1)c2c(Cl)cccc2Cl | InChi: | InChI=1S/C17H17Cl2NO4/c1-10(2)24-17(22)11(3)20(16(21)14-8-5-9-23-14)15-12(18)6-4-7-13(15)19/h4-11H,1-3H3/t11-/m0/s1 | Definition date: | 2018-12-12 | Last modified: | 2019-11-22 | Release date: | 2019-11-27 | Identifier: | propan-2-yl (2~{S})-2-[[2,6-bis(chloranyl)phenyl]-(furan-2-ylcarbonyl)amino]propanoate |
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| CQO | Name: | 3-(2,7-dimethoxyacridin-9-yl)sulfanylpropan-1-amine | Formula: | C18 H20 N2 O2 S | SMILES: | COc1ccc2nc3ccc(OC)cc3c(SCCCN)c2c1 | InChi: | InChI=1S/C18H20N2O2S/c1-21-12-4-6-16-14(10-12)18(23-9-3-8-19)15-11-13(22-2)5-7-17(15)20-16/h4-7,10-11H,3,8-9,19H2,1-2H3 | Definition date: | 2019-05-14 | Last modified: | 2019-11-15 | Release date: | 2019-11-20 | Identifier: | 3-(2,7-dimethoxyacridin-9-yl)sulfanylpropan-1-amine |
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| H3B | Name: | 3-trimethylsilylpropane-1-sulfonic acid | Formula: | C6 H16 O3 S Si | SMILES: | C[Si](C)(C)CCC[S](O)(=O)=O | InChi: | InChI=1S/C6H16O3SSi/c1-11(2,3)6-4-5-10(7,8)9/h4-6H2,1-3H3,(H,7,8,9) | Definition date: | 2018-11-12 | Last modified: | 2019-11-15 | Release date: | 2019-11-20 | Identifier: | 3-trimethylsilylpropane-1-sulfonic acid |
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| HJB | Name: | 3-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-5-yl]propanoic acid | Formula: | C10 H12 B O5 | SMILES: | OC(=O)CCc1cccc2CO[B-](O)(O)c12 | InChi: | InChI=1S/C10H12BO5/c12-9(13)5-4-7-2-1-3-8-6-16-11(14,15)10(7)8/h1-3,14-15H,4-6H2,(H,12,13)/q-1 | Definition date: | 2018-12-07 | Last modified: | 2019-11-15 | Release date: | 2019-11-20 | Identifier: | 3-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-5-yl]propanoic acid |
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| KHS | Name: | N-{2-[(2-chlorophenyl)sulfanyl]ethyl}-2-methyl-2-{[5-(trifluoromethyl)pyridin-2-yl]sulfonyl}propanamide | Formula: | C18 H18 Cl F3 N2 O3 S2 | SMILES: | Clc1ccccc1SCCNC(=O)C(C)(C)S(=O)(=O)c2ccc(cn2)C(F)(F)F | InChi: | InChI=1S/C18H18ClF3N2O3S2/c1-17(2,16(25)23-9-10-28-14-6-4-3-5-13(14)19)29(26,27)15-8-7-12(11-24-15)18(20,21)22/h3-8,11H,9-10H2,1-2H3,(H,23,25) | Definition date: | 2018-12-07 | Last modified: | 2019-11-08 | Release date: | 2019-11-13 | Identifier: | N-{2-[(2-chlorophenyl)sulfanyl]ethyl}-2-methyl-2-{[5-(trifluoromethyl)pyridin-2-yl]sulfonyl}propanamide |
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| M8Z | Name: | 2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[3,5-bis(2-cyanopropan-2-yl)phenyl]amino]pyrimidine-5-carboxamide | Formula: | C24 H30 N8 O | SMILES: | CC(C)(C#N)c1cc(Nc2nc(ncc2C(N)=O)N3CCC[CH](N)C3)cc(c1)C(C)(C)C#N | InChi: | InChI=1S/C24H30N8O/c1-23(2,13-25)15-8-16(24(3,4)14-26)10-18(9-15)30-21-19(20(28)33)11-29-22(31-21)32-7-5-6-17(27)12-32/h8-11,17H,5-7,12,27H2,1-4H3,(H2,28,33)(H,29,30,31)/t17-/m0/s1 | Definition date: | 2019-10-08 | Last modified: | 2019-11-08 | Release date: | 2019-11-13 | Identifier: | 2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[3,5-bis(2-cyanopropan-2-yl)phenyl]amino]pyrimidine-5-carboxamide |
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| M92 | Name: | 2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[2,6-di(propan-2-yl)pyridin-4-yl]amino]pyrimidine-5-carboxamide | Formula: | C21 H31 N7 O | SMILES: | CC(C)c1cc(Nc2nc(ncc2C(N)=O)N3CCC[CH](N)C3)cc(n1)C(C)C | InChi: | InChI=1S/C21H31N7O/c1-12(2)17-8-15(9-18(26-17)13(3)4)25-20-16(19(23)29)10-24-21(27-20)28-7-5-6-14(22)11-28/h8-10,12-14H,5-7,11,22H2,1-4H3,(H2,23,29)(H,24,25,26,27)/t14-/m0/s1 | Definition date: | 2019-10-08 | Last modified: | 2019-11-08 | Release date: | 2019-11-13 | Identifier: | 2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[2,6-di(propan-2-yl)pyridin-4-yl]amino]pyrimidine-5-carboxamide |
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| OKM | Name: | 4-(ethylamino)-6-[(propan-2-yl)amino]-1,3,5-triazin-2-ol | Formula: | C8 H15 N5 O | SMILES: | CC(Nc1nc(nc(NCC)n1)O)C | InChi: | InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) | Definition date: | 2019-06-26 | Last modified: | 2019-11-08 | Release date: | 2019-11-13 | Identifier: | 4-(ethylamino)-6-[(propan-2-yl)amino]-1,3,5-triazin-2-ol |
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| Q5G | Name: | 3-({2-[(2R)-2-carbamoyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]-2-oxoethyl}sulfanyl)propanoic acid | Formula: | C14 H16 N2 O5 S | SMILES: | C(=O)(O)CCSCC(N2c1c(cccc1)OC(C2)C(N)=O)=O | InChi: | InChI=1S/C14H16N2O5S/c15-14(20)11-7-16(9-3-1-2-4-10(9)21-11)12(17)8-22-6-5-13(18)19/h1-4,11H,5-8H2,(H2,15,20)(H,18,19)/t11-/m1/s1 | Definition date: | 2019-09-23 | Last modified: | 2019-11-08 | Release date: | 2019-11-13 | Identifier: | 3-({2-[(2R)-2-carbamoyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]-2-oxoethyl}sulfanyl)propanoic acid |
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| JWK | Name: | 2-[8-azanyl-2-(2-fluoranylpyridin-4-yl)-1,7-naphthyridin-5-yl]propan-2-ol | Formula: | C16 H15 F N4 O | SMILES: | CC(C)(O)c1cnc(N)c2nc(ccc12)c3ccnc(F)c3 | InChi: | InChI=1S/C16H15FN4O/c1-16(2,22)11-8-20-15(18)14-10(11)3-4-12(21-14)9-5-6-19-13(17)7-9/h3-8,22H,1-2H3,(H2,18,20) | Definition date: | 2019-04-05 | Last modified: | 2019-11-01 | Release date: | 2019-11-06 | Identifier: | 2-[8-azanyl-2-(2-fluoranylpyridin-4-yl)-1,7-naphthyridin-5-yl]propan-2-ol |
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| O5B | Name: | trans-4-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid | Formula: | C29 H27 F8 N O5 S | SMILES: | C2CN(C(=O)C1CCC(CC1)C(O)=O)C3CCc5cc(C(C(F)(F)F)(F)C(F)(F)F)ccc5C23S(c4ccc(cc4)F)(=O)=O | InChi: | InChI=1S/C29H27F8NO5S/c30-20-7-9-21(10-8-20)44(42,43)26-13-14-38(24(39)16-1-3-17(4-2-16)25(40)41)23(26)12-5-18-15-19(6-11-22(18)26)27(31,28(32,33)34)29(35,36)37/h6-11,15-17,23H,1-5,12-14H2,(H,40,41)/t16-,17-,23-,26-/m1/s1 | Definition date: | 2019-08-20 | Last modified: | 2019-11-01 | Release date: | 2019-11-06 | Identifier: | trans-4-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid |
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| O6S | Name: | (4-oxo-5-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)methyl 3-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanoate | Formula: | C24 H19 N3 O5 S | SMILES: | C(CCN2C(COc1ccccc12)=O)(=O)OCC5=Nc3c(c(cs3)c4ccccc4)C(N5)=O | InChi: | InChI=1S/C24H19N3O5S/c28-20-13-31-18-9-5-4-8-17(18)27(20)11-10-21(29)32-12-19-25-23(30)22-16(14-33-24(22)26-19)15-6-2-1-3-7-15/h1-9,14H,10-13H2,(H,25,26,30) | Definition date: | 2019-06-14 | Last modified: | 2019-11-01 | Release date: | 2019-11-06 | Identifier: | (4-oxo-5-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)methyl 3-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanoate |
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