 | | IHP | | Name: | INOSITOL HEXAKISPHOSPHATE | | Formula: | C6 H18 O24 P6 | | SMILES: | C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O | | InChi: | InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6- | | Synonyms: | MYO-INOSITOL HEXAKISPHOSPHATE | | Definition date: | 1999-07-08 | | Last modified: | 2020-09-23 | | Identifier: | (1R,2S,3r,4R,5S,6s)-cyclohexane-1,2,3,4,5,6-hexayl hexakis[dihydrogen (phosphate)] |
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 | | VQV | | Name: | 1-(3,5-di-O-phosphono-alpha-L-xylofuranosyl)pyrimidine-2,4(1H,3H)-dione | | Formula: | C9 H14 N2 O12 P2 | | SMILES: | O=C1N(C=CC(=O)N1)C2C(O)C(OP(O)(=O)O)C(COP(O)(O)=O)O2 | | InChi: | InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(14)10-5)8-6(13)7(23-25(18,19)20)4(22-8)3-21-24(15,16)17/h1-2,4,6-8,13H,3H2,(H,10,12,14)(H2,15,16,17)(H2,18,19,20)/t4-,6-,7+,8+/m0/s1 | | Definition date: | 2020-09-08 | | Last modified: | 2020-09-18 | | Release date: | 2020-09-23 | | Identifier: | 1-(3,5-di-O-phosphono-alpha-L-xylofuranosyl)pyrimidine-2,4(1H,3H)-dione |
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 | | Q4M | | Name: | [(1S)-1-(chloromethyl)-1,6-dihydropyrrolo[3,2-e]indol-3(2H)-yl](5-methoxy-1H-indol-2-yl)methanone | | Formula: | C21 H18 Cl N3 O2 | | SMILES: | c54c(cc(C(N2CC(c1c3c(ccc12)ncc3)CCl)=O)n4)cc(cc5)OC | | InChi: | InChI=1S/C21H18ClN3O2/c1-27-14-2-3-16-12(8-14)9-18(24-16)21(26)25-11-13(10-22)20-15-6-7-23-17(15)4-5-19(20)25/h2-9,13,23-24H,10-11H2,1H3/t13-/m1/s1 | | Definition date: | 2019-09-20 | | Last modified: | 2020-09-18 | | Release date: | 2020-09-23 | | Identifier: | [(1S)-1-(chloromethyl)-1,6-dihydropyrrolo[3,2-e]indol-3(2H)-yl](5-methoxy-1H-indol-2-yl)methanone |
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 | | Q4P | | Name: | [(8S)-8-(chloromethyl)-7,8-dihydro-6H-furo[3,2-e]indol-6-yl](5-fluoro-1H-indol-2-yl)methanone | | Formula: | C20 H14 Cl F N2 O2 | | SMILES: | c15c(cc(F)cc1)cc(C(N2CC(CCl)c3c4c(ccc23)occ4)=O)n5 | | InChi: | InChI=1S/C20H14ClFN2O2/c21-9-12-10-24(17-3-4-18-14(19(12)17)5-6-26-18)20(25)16-8-11-7-13(22)1-2-15(11)23-16/h1-8,12,23H,9-10H2/t12-/m1/s1 | | Definition date: | 2019-09-20 | | Last modified: | 2020-09-18 | | Release date: | 2020-09-23 | | Identifier: | [(8S)-8-(chloromethyl)-7,8-dihydro-6H-furo[3,2-e]indol-6-yl](5-fluoro-1H-indol-2-yl)methanone |
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 | | S6D | | Name: | 2-[(1~{S},5~{R})-3-[2-[(2~{S})-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethanoic acid | | Formula: | C16 H19 F3 N4 O2 | | SMILES: | C[CH]1CCN1c2nc(cc(n2)C(F)(F)F)N3C[CH]4[CH](C3)C4CC(O)=O | | InChi: | InChI=1S/C16H19F3N4O2/c1-8-2-3-23(8)15-20-12(16(17,18)19)5-13(21-15)22-6-10-9(4-14(24)25)11(10)7-22/h5,8-11H,2-4,6-7H2,1H3,(H,24,25)/t8-,9-,10-,11+/m0/s1 | | Definition date: | 2020-03-04 | | Last modified: | 2020-09-18 | | Release date: | 2020-09-23 | | Identifier: | 2-[(1~{S},5~{R})-3-[2-[(2~{S})-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethanoic acid |
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 | | S6J | | Name: | 6-[(1~{S},5~{R})-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-[(2~{S},3~{R})-2-methyl-3-oxidanyl-azetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile | | Formula: | C17 H19 F3 N4 O2 | | SMILES: | C[CH]1[CH](O)CN1c2nc(cc(c2C#N)C(F)(F)F)N3C[CH]4C(CO)[CH]4C3 | | InChi: | InChI=1S/C17H19F3N4O2/c1-8-14(26)6-24(8)16-9(3-21)13(17(18,19)20)2-15(22-16)23-4-10-11(5-23)12(10)7-25/h2,8,10-12,14,25-26H,4-7H2,1H3/t8-,10-,11+,12+,14+/m0/s1 | | Definition date: | 2020-03-04 | | Last modified: | 2020-09-18 | | Release date: | 2020-09-23 | | Identifier: | 6-[(1~{S},5~{R})-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-[(2~{S},3~{R})-2-methyl-3-oxidanyl-azetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile |
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 | | S6S | | Name: | 2-[(1~{R},5~{S})-3-[5-cyano-6-[(2~{S},3~{R})-2-methyl-3-oxidanyl-azetidin-1-yl]-4-(trifluoromethyl)pyridin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethanoic acid | | Formula: | C18 H19 F3 N4 O3 | | SMILES: | C[CH]1[CH](O)CN1c2nc(cc(c2C#N)C(F)(F)F)N3C[CH]4[CH](C3)C4CC(O)=O | | InChi: | InChI=1S/C18H19F3N4O3/c1-8-14(26)7-25(8)17-10(4-22)13(18(19,20)21)3-15(23-17)24-5-11-9(2-16(27)28)12(11)6-24/h3,8-9,11-12,14,26H,2,5-7H2,1H3,(H,27,28)/t8-,9-,11-,12+,14+/m0/s1 | | Definition date: | 2020-03-04 | | Last modified: | 2020-09-18 | | Release date: | 2020-09-23 | | Identifier: | 2-[(1~{R},5~{S})-3-[5-cyano-6-[(2~{S},3~{R})-2-methyl-3-oxidanyl-azetidin-1-yl]-4-(trifluoromethyl)pyridin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethanoic acid |
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 | | UZP | | Name: | (3R)-3-(2,4-dichlorophenyl)-N~1~-hydroxy-N~5~-pentylpentanediamide | | Formula: | C16 H22 Cl2 N2 O3 | | SMILES: | c1c(cc(c(C(CC(=O)NCCCCC)CC(=O)NO)c1)Cl)Cl | | InChi: | InChI=1S/C16H22Cl2N2O3/c1-2-3-4-7-19-15(21)8-11(9-16(22)20-23)13-6-5-12(17)10-14(13)18/h5-6,10-11,23H,2-4,7-9H2,1H3,(H,19,21)(H,20,22)/t11-/m1/s1 | | Definition date: | 2020-06-09 | | Last modified: | 2020-09-18 | | Release date: | 2020-09-23 | | Identifier: | (3R)-3-(2,4-dichlorophenyl)-N~1~-hydroxy-N~5~-pentylpentanediamide |
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 | | V0J | | Name: | (2R)-4-(butyl{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}carbamoyl)-1-(2,2-diphenylpropanoyl)piperazine-2-carboxylic acid | | Formula: | C39 H41 N7 O4 | | SMILES: | C(C(N1C(C(=O)O)CN(CC1)C(N(Cc2ccc(cc2)c4c(c3nnnn3)cccc4)CCCC)=O)=O)(c5ccccc5)(c6ccccc6)C | | InChi: | InChI=1S/C39H41N7O4/c1-3-4-23-44(26-28-19-21-29(22-20-28)32-17-11-12-18-33(32)35-40-42-43-41-35)38(50)45-24-25-46(34(27-45)36(47)48)37(49)39(2,30-13-7-5-8-14-30)31-15-9-6-10-16-31/h5-22,34H,3-4,23-27H2,1-2H3,(H,47,48)(H,40,41,42,43)/t34-/m1/s1 | | Definition date: | 2020-06-10 | | Last modified: | 2020-09-18 | | Release date: | 2020-09-23 | | Identifier: | (2R)-4-(butyl{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}carbamoyl)-1-(2,2-diphenylpropanoyl)piperazine-2-carboxylic acid |
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 | | V0M | | Name: | 2-[({2-[(2,6-dichlorophenyl)amino]phenyl}acetyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid | | Formula: | C24 H20 Cl2 N2 O3 | | SMILES: | C4(NC(=O)Cc2c(Nc1c(cccc1Cl)Cl)cccc2)(Cc3ccccc3C4)C(=O)O | | InChi: | InChI=1S/C24H20Cl2N2O3/c25-18-9-5-10-19(26)22(18)27-20-11-4-3-6-15(20)12-21(29)28-24(23(30)31)13-16-7-1-2-8-17(16)14-24/h1-11,27H,12-14H2,(H,28,29)(H,30,31) | | Definition date: | 2020-06-10 | | Last modified: | 2020-09-18 | | Release date: | 2020-09-23 | | Identifier: | 2-[({2-[(2,6-dichlorophenyl)amino]phenyl}acetyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid |
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 | | VKP | | Name: | 6-(4-amino-4-methylpiperidin-1-yl)-3-[(2,3-dichlorophenyl)sulfanyl]pyrazin-2-amine | | Formula: | C16 H19 Cl2 N5 S | | SMILES: | c2(Sc1c(c(ccc1)Cl)Cl)ncc(nc2N)N3CCC(N)(CC3)C | | InChi: | InChI=1S/C16H19Cl2N5S/c1-16(20)5-7-23(8-6-16)12-9-21-15(14(19)22-12)24-11-4-2-3-10(17)13(11)18/h2-4,9H,5-8,20H2,1H3,(H2,19,22) | | Definition date: | 2020-08-24 | | Last modified: | 2020-09-18 | | Release date: | 2020-09-23 | | Identifier: | 6-(4-amino-4-methylpiperidin-1-yl)-3-[(2,3-dichlorophenyl)sulfanyl]pyrazin-2-amine |
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 | | VKS | | Name: | (3S,4S)-8-{6-amino-5-[(2-amino-3-chloropyridin-4-yl)sulfanyl]pyrazin-2-yl}-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine | | Formula: | C18 H24 Cl N7 O S | | SMILES: | c1cc(c(c(N)n1)Cl)Sc2ncc(nc2N)N4CCC3(C(C(OC3)C)N)CC4 | | InChi: | InChI=1S/C18H24ClN7OS/c1-10-14(20)18(9-27-10)3-6-26(7-4-18)12-8-24-17(16(22)25-12)28-11-2-5-23-15(21)13(11)19/h2,5,8,10,14H,3-4,6-7,9,20H2,1H3,(H2,21,23)(H2,22,25)/t10-,14+/m0/s1 | | Definition date: | 2020-08-24 | | Last modified: | 2020-09-18 | | Release date: | 2020-09-23 | | Identifier: | (3S,4S)-8-{6-amino-5-[(2-amino-3-chloropyridin-4-yl)sulfanyl]pyrazin-2-yl}-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine |
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 | | QDT | | Name: | 2-methylpropyl 1-[8-methoxy-5-(1-oxidanylidene-3~{H}-2-benzofuran-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxylate | | Formula: | C23 H23 N3 O5 | | SMILES: | COc1ccc(n2nc(nc12)C3(CC3)C(=O)OCC(C)C)c4ccc5C(=O)OCc5c4 | | InChi: | InChI=1S/C23H23N3O5/c1-13(2)11-31-22(28)23(8-9-23)21-24-19-18(29-3)7-6-17(26(19)25-21)14-4-5-16-15(10-14)12-30-20(16)27/h4-7,10,13H,8-9,11-12H2,1-3H3 | | Definition date: | 2020-06-08 | | Last modified: | 2020-09-18 | | Release date: | 2020-09-23 | | Identifier: | 2-methylpropyl 1-[8-methoxy-5-(1-oxidanylidene-3~{H}-2-benzofuran-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxylate |
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 | | RYS | | Name: | 6-[(3~{S},4~{R})-3,4-bis(oxidanyl)pyrrolidin-1-yl]-2-[(3~{S})-3-methyl-3-oxidanyl-pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile | | Formula: | C16 H19 F3 N4 O3 | | SMILES: | C[C]1(O)CCN(C1)c2nc(cc(c2C#N)C(F)(F)F)N3C[CH](O)[CH](O)C3 | | InChi: | InChI=1S/C16H19F3N4O3/c1-15(26)2-3-22(8-15)14-9(5-20)10(16(17,18)19)4-13(21-14)23-6-11(24)12(25)7-23/h4,11-12,24-26H,2-3,6-8H2,1H3/t11-,12+,15-/m0/s1 | | Definition date: | 2020-03-03 | | Last modified: | 2020-09-18 | | Release date: | 2020-09-23 | | Identifier: | 6-[(3~{S},4~{R})-3,4-bis(oxidanyl)pyrrolidin-1-yl]-2-[(3~{S})-3-methyl-3-oxidanyl-pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile |
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 | | U0G | | Name: | 4-(2-{[(2-hydroxyphenyl)methyl]amino}ethyl)-2,5-dimethoxybenzonitrile | | Formula: | C18 H20 N2 O3 | | SMILES: | COc2c(cc(c(CCNCc1c(cccc1)O)c2)OC)C#N | | InChi: | InChI=1S/C18H20N2O3/c1-22-17-10-15(11-19)18(23-2)9-13(17)7-8-20-12-14-5-3-4-6-16(14)21/h3-6,9-10,20-21H,7-8,12H2,1-2H3 | | Definition date: | 2020-04-08 | | Last modified: | 2020-09-18 | | Release date: | 2020-09-23 | | Identifier: | 4-(2-{[(2-hydroxyphenyl)methyl]amino}ethyl)-2,5-dimethoxybenzonitrile |
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 | | RZA | | Name: | 6-[(3~{R},4~{S})-3,4-bis(oxidanyl)pyrrolidin-1-yl]-2-[(2~{S},3~{R})-2-methyl-3-oxidanyl-azetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile | | Formula: | C15 H17 F3 N4 O3 | | SMILES: | C[CH]1[CH](O)CN1c2nc(cc(c2C#N)C(F)(F)F)N3C[CH](O)[CH](O)C3 | | InChi: | InChI=1S/C15H17F3N4O3/c1-7-10(23)6-22(7)14-8(3-19)9(15(16,17)18)2-13(20-14)21-4-11(24)12(25)5-21/h2,7,10-12,23-25H,4-6H2,1H3/t7-,10+,11-,12+/m0/s1 | | Definition date: | 2020-03-03 | | Last modified: | 2020-09-18 | | Release date: | 2020-09-23 | | Identifier: | 6-[(3~{R},4~{S})-3,4-bis(oxidanyl)pyrrolidin-1-yl]-2-[(2~{S},3~{R})-2-methyl-3-oxidanyl-azetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile |
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 | | QV5 | | Name: | 5-chloranyl-6-fluoranyl-3-(4-piperazin-1-yl-2-propan-2-yloxy-phenyl)-1~{H}-indole-2-carboxamide | | Formula: | C22 H24 Cl F N4 O2 | | SMILES: | CC(C)Oc1cc(ccc1c2c([nH]c3cc(F)c(Cl)cc23)C(N)=O)N4CCNCC4 | | InChi: | InChI=1S/C22H24ClFN4O2/c1-12(2)30-19-9-13(28-7-5-26-6-8-28)3-4-14(19)20-15-10-16(23)17(24)11-18(15)27-21(20)22(25)29/h3-4,9-12,26-27H,5-8H2,1-2H3,(H2,25,29) | | Definition date: | 2020-08-13 | | Last modified: | 2020-09-18 | | Release date: | 2020-09-23 | | Identifier: | 5-chloranyl-6-fluoranyl-3-(4-piperazin-1-yl-2-propan-2-yloxy-phenyl)-1~{H}-indole-2-carboxamide |
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 | | QVB | | Name: | 5-chloranyl-6-fluoranyl-3-(2-propan-2-yloxyphenyl)-1~{H}-indole-2-carboxamide | | Formula: | C18 H16 Cl F N2 O2 | | SMILES: | CC(C)Oc1ccccc1c2c([nH]c3cc(F)c(Cl)cc23)C(N)=O | | InChi: | InChI=1S/C18H16ClFN2O2/c1-9(2)24-15-6-4-3-5-10(15)16-11-7-12(19)13(20)8-14(11)22-17(16)18(21)23/h3-9,22H,1-2H3,(H2,21,23) | | Definition date: | 2020-08-13 | | Last modified: | 2020-09-18 | | Release date: | 2020-09-23 | | Identifier: | 5-chloranyl-6-fluoranyl-3-(2-propan-2-yloxyphenyl)-1~{H}-indole-2-carboxamide |
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 | | QVK | | Name: | 5-chloranyl-3-phenyl-1~{H}-indole-2-carboxamide | | Formula: | C15 H11 Cl N2 O | | SMILES: | NC(=O)c1[nH]c2ccc(Cl)cc2c1c3ccccc3 | | InChi: | InChI=1S/C15H11ClN2O/c16-10-6-7-12-11(8-10)13(14(18-12)15(17)19)9-4-2-1-3-5-9/h1-8,18H,(H2,17,19) | | Definition date: | 2020-08-14 | | Last modified: | 2020-09-18 | | Release date: | 2020-09-23 | | Identifier: | 5-chloranyl-3-phenyl-1~{H}-indole-2-carboxamide |
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 | | VPG | | Name: | 6-chloro-N-[(2-chlorophenyl)methyl]-1-[5-O-(phosphonomethyl)-beta-D-ribofuranosyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine | | Formula: | C18 H20 Cl2 N5 O7 P | | SMILES: | c1(c(cccc1)CNc2c3c(nc(n2)Cl)n(nc3)C4C(C(C(COCP(=O)(O)O)O4)O)O)Cl | | InChi: | InChI=1S/C18H20Cl2N5O7P/c19-11-4-2-1-3-9(11)5-21-15-10-6-22-25(16(10)24-18(20)23-15)17-14(27)13(26)12(32-17)7-31-8-33(28,29)30/h1-4,6,12-14,17,26-27H,5,7-8H2,(H,21,23,24)(H2,28,29,30)/t12-,13-,14-,17-/m1/s1 | | Definition date: | 2020-08-31 | | Last modified: | 2020-09-18 | | Release date: | 2020-09-23 | | Identifier: | 6-chloro-N-[(2-chlorophenyl)methyl]-1-[5-O-(phosphonomethyl)-beta-D-ribofuranosyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine |
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 | | QW5 | | Name: | 5-chloranyl-3-(3-methoxyphenyl)-1~{H}-indole-2-carboxamide | | Formula: | C16 H13 Cl N2 O2 | | SMILES: | COc1cccc(c1)c2c([nH]c3ccc(Cl)cc23)C(N)=O | | InChi: | InChI=1S/C16H13ClN2O2/c1-21-11-4-2-3-9(7-11)14-12-8-10(17)5-6-13(12)19-15(14)16(18)20/h2-8,19H,1H3,(H2,18,20) | | Definition date: | 2020-08-14 | | Last modified: | 2020-09-18 | | Release date: | 2020-09-23 | | Identifier: | 5-chloranyl-3-(3-methoxyphenyl)-1~{H}-indole-2-carboxamide |
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 | | 940 | | Name: | (2S)-2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid | | Formula: | C31 H38 N2 O6 S | | SMILES: | Cc1ccc(cc1C)c2c(C)c(c3ccc4OCCNc4c3)c([CH](OC(C)(C)C)C(O)=O)c(C)c2N[S](C)(=O)=O | | InChi: | InChI=1S/C31H38N2O6S/c1-17-9-10-21(15-18(17)2)26-19(3)25(22-11-12-24-23(16-22)32-13-14-38-24)27(20(4)28(26)33-40(8,36)37)29(30(34)35)39-31(5,6)7/h9-12,15-16,29,32-33H,13-14H2,1-8H3,(H,34,35)/t29-/m0/s1 | | Definition date: | 2019-12-27 | | Last modified: | 2020-09-18 | | Release date: | 2020-09-23 | | Identifier: | (2~{S})-2-[2-(3,4-dihydro-2~{H}-1,4-benzoxazin-6-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid |
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 | | GJO | | Name: | 4-(3-acetamidophenyl)-N-(4-methoxyphenyl)sulfonyl-7-nitro-1H-indole-2-carboxamide | | Formula: | C24 H20 N4 O7 S | | SMILES: | COc1ccc(cc1)[S](=O)(=O)NC(=O)c2[nH]c3c(c2)c(ccc3[N+]([O-])=O)c4cccc(NC(C)=O)c4 | | InChi: | InChI=1S/C24H20N4O7S/c1-14(29)25-16-5-3-4-15(12-16)19-10-11-22(28(31)32)23-20(19)13-21(26-23)24(30)27-36(33,34)18-8-6-17(35-2)7-9-18/h3-13,26H,1-2H3,(H,25,29)(H,27,30) | | Definition date: | 2020-08-31 | | Last modified: | 2020-09-18 | | Release date: | 2020-09-23 | | Identifier: | 4-(3-acetamidophenyl)-~{N}-(4-methoxyphenyl)sulfonyl-7-nitro-1~{H}-indole-2-carboxamide |
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 | | EJ9 | | Name: | (2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid | | Formula: | C32 H39 N O6 S | | SMILES: | Cc1ccc(cc1C)c2c(C)c(c3ccc4OCCCc4c3)c([CH](OC(C)(C)C)C(O)=O)c(C)c2N[S](C)(=O)=O | | InChi: | InChI=1S/C32H39NO6S/c1-18-11-12-23(16-19(18)2)27-20(3)26(24-13-14-25-22(17-24)10-9-15-38-25)28(21(4)29(27)33-40(8,36)37)30(31(34)35)39-32(5,6)7/h11-14,16-17,30,33H,9-10,15H2,1-8H3,(H,34,35)/t30-/m0/s1 | | Definition date: | 2019-12-27 | | Last modified: | 2020-09-18 | | Release date: | 2020-09-23 | | Identifier: | (2~{S})-2-[2-(3,4-dihydro-2~{H}-chromen-6-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid |
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 | | E1R | | Name: | (2S)-3-acetyloxy-2-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]propanoic acid | | Formula: | C13 H17 N2 O9 P | | SMILES: | CC(=O)OC[CH](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O | | InChi: | InChI=1S/C13H17N2O9P/c1-7-12(17)10(9(3-14-7)5-24-25(20,21)22)4-15-11(13(18)19)6-23-8(2)16/h3-4,11,17H,5-6H2,1-2H3,(H,18,19)(H2,20,21,22)/b15-4+/t11-/m0/s1 | | Definition date: | 2019-10-02 | | Last modified: | 2020-09-18 | | Release date: | 2020-09-23 | | Identifier: | (2~{S})-3-acetyloxy-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]propanoic acid |
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