| A4W | Name: | ~{N}-(3-chloranyl-2-fluoranyl-phenyl)-3-sulfanyl-propanamide | Formula: | C9 H9 Cl F N O S | SMILES: | Fc1c(Cl)cccc1NC(=O)CCS | InChi: | InChI=1S/C9H9ClFNOS/c10-6-2-1-3-7(9(6)11)12-8(13)4-5-14/h1-3,14H,4-5H2,(H,12,13) | Definition date: | 2017-08-16 | Last modified: | 2021-08-23 | Release date: | 2017-11-01 | Identifier: | ~{N}-(3-chloranyl-2-fluoranyl-phenyl)-3-sulfanyl-propanamide |
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| NLW | Name: | L-leucinamide | Formula: | C6 H14 N2 O | SMILES: | CC(CC(C(N)=O)N)C | InChi: | InChI=1S/C6H14N2O/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)/t5-/m0/s1 | Definition date: | 2016-03-22 | Last modified: | 2021-08-21 | Release date: | 2016-08-03 | Identifier: | L-leucinamide |
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| YGS | Name: | (2-methylprop-2-en-1-yl)benzene | Formula: | C10 H12 | SMILES: | CC(=C)Cc1ccccc1 | InChi: | InChI=1S/C10H12/c1-9(2)8-10-6-4-3-5-7-10/h3-7H,1,8H2,2H3 | Definition date: | 2021-03-03 | Last modified: | 2021-08-20 | Release date: | 2021-08-25 | Identifier: | (2-methylprop-2-en-1-yl)benzene |
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| ZOA | Name: | ethyl (8R)-7-methyl-3-({[(4-sulfamoylphenyl)methyl]carbamothioyl}amino)pyrazolo[1,5-a]pyrimidine-6-carboxylate | Formula: | C18 H20 N6 O4 S2 | SMILES: | NS(=O)(=O)c1ccc(cc1)CNC(=S)Nc1cnn2c(C)c(cnc12)C(=O)OCC | InChi: | InChI=1S/C18H20N6O4S2/c1-3-28-17(25)14-9-20-16-15(10-22-24(16)11(14)2)23-18(29)21-8-12-4-6-13(7-5-12)30(19,26)27/h4-7,9-10H,3,8H2,1-2H3,(H2,19,26,27)(H2,21,23,29) | Definition date: | 2021-05-14 | Last modified: | 2021-08-20 | Release date: | 2021-08-25 | Identifier: | ethyl (8R)-7-methyl-3-({[(4-sulfamoylphenyl)methyl]carbamothioyl}amino)pyrazolo[1,5-a]pyrimidine-6-carboxylate |
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| YSS | Name: | 15R-methyl-prostaglandin D2 | Formula: | C21 H34 O5 | SMILES: | OC1CC(=O)C(/C=C/C(C)(O)CCCCC)C1CC=C/CCCC(=O)O | InChi: | InChI=1S/C21H34O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-18,22,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16-,17-,18+,21-/m1/s1 | Synonyms: | (5Z,13E,15R,16E)-9alpha,15-dihydroxy-15-methyl-11-oxo-12alpha-prosta-5,13,16-trien-1-oic acid | Definition date: | 2021-03-31 | Last modified: | 2021-08-20 | Release date: | 2021-08-25 | Identifier: | (5Z,13E,15R)-9alpha,15-dihydroxy-15-methyl-11-oxo-12alpha-prosta-5,13-dien-1-oic acid |
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| LBL | Name: | (2~{R},3~{R},4~{R},5~{R})-4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2,3,5,
6-tetrakis(oxidanyl)hexanal | Formula: | C12 H22 O11 | SMILES: | OC[CH](O)[CH](O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)[CH](O)C=O | InChi: | InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1 | Synonyms: | 4-O-beta-D-Galactopyranosyl-D-glucose | Definition date: | 2020-02-14 | Last modified: | 2021-08-20 | Release date: | 2021-08-25 | Identifier: | (2~{R},3~{R},4~{R},5~{R})-4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2,3,5,6-tetrakis(oxidanyl)hexanal |
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| 5YU | Name: | N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}thiophene-3-sulfonamide | Formula: | C21 H20 F N5 O2 S3 | SMILES: | CC(C)(C)c1nc(c2cccc(NS(=O)(=O)c3ccsc3)c2F)c(s1)c1ccnc(N)n1 | InChi: | InChI=1S/C21H20FN5O2S3/c1-21(2,3)19-26-17(18(31-19)15-7-9-24-20(23)25-15)13-5-4-6-14(16(13)22)27-32(28,29)12-8-10-30-11-12/h4-11,27H,1-3H3,(H2,23,24,25) | Definition date: | 2021-07-27 | Last modified: | 2021-08-20 | Release date: | 2021-08-25 | Identifier: | N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}thiophene-3-sulfonamide |
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| 5YX | Name: | N-[3-(2-tert-butyl-5-{2-[2-(methanesulfonyl)ethyl]pyrimidin-4-yl}-1,3-thiazol-4-yl)-2-fluorophenyl]-2,5-difluorobenzene-1-sulfonamide | Formula: | C26 H25 F3 N4 O4 S3 | SMILES: | CC(C)(C)c1nc(c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c(s1)c1ccnc(CCS(C)(=O)=O)n1 | InChi: | InChI=1S/C26H25F3N4O4S3/c1-26(2,3)25-32-23(24(38-25)19-10-12-30-21(31-19)11-13-39(4,34)35)16-6-5-7-18(22(16)29)33-40(36,37)20-14-15(27)8-9-17(20)28/h5-10,12,14,33H,11,13H2,1-4H3 | Definition date: | 2021-07-27 | Last modified: | 2021-08-20 | Release date: | 2021-08-25 | Identifier: | N-[3-(2-tert-butyl-5-{2-[2-(methanesulfonyl)ethyl]pyrimidin-4-yl}-1,3-thiazol-4-yl)-2-fluorophenyl]-2,5-difluorobenzene-1-sulfonamide |
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| GN9 | Name: | gallinamide A, bound form | Formula: | C31 H54 N4 O7 | SMILES: | C(C)C(C)C(C(OC(C(=O)NC(C(=O)NC(CCC(=O)N1C(=O)C=C(OC)C1C)C)CC(C)C)CC(C)C)=O)N(C)C | InChi: | InChI=1S/C31H54N4O7/c1-12-20(6)28(34(9)10)31(40)42-25(16-19(4)5)30(39)33-23(15-18(2)3)29(38)32-21(7)13-14-26(36)35-22(8)24(41-11)17-27(35)37/h17-23,25,28H,12-16H2,1-11H3,(H,32,38)(H,33,39)/t20-,21-,22-,23-,25-,28-/m0/s1 | Synonyms: | (2S)-1-{[(2S)-1-({(2S)-5-[(2S)-3-methoxy-2-methyl-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]-5-oxopentan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]amino}-4-methyl-1-oxopentan-2-yl N,N-dimethyl-L-isoleucinate | Definition date: | 2020-08-30 | Last modified: | 2021-08-20 | Release date: | 2021-08-25 | Identifier: | (2S)-1-{[(2S)-1-({(2S)-5-[(2S)-3-methoxy-2-methyl-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]-5-oxopentan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]amino}-4-methyl-1-oxopentan-2-yl N,N-dimethyl-L-isoleucinate |
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| Y7S | Name: | (1~{R},3~{S},4~{R})-3-methyl-4-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclopentane-1-carboxylic acid | Formula: | C15 H21 N2 O7 P | SMILES: | Oc1c(CNC2=CC(CC2C)C(=O)O)c(cnc1C)COP(=O)(O)O | InChi: | InChI=1S/C15H21N2O7P/c1-8-3-10(15(19)20)4-13(8)17-6-12-11(7-24-25(21,22)23)5-16-9(2)14(12)18/h4-5,8,10,17-18H,3,6-7H2,1-2H3,(H,19,20)(H2,21,22,23)/t8-,10+/m0/s1 | Definition date: | 2021-02-09 | Last modified: | 2021-08-20 | Release date: | 2021-08-25 | Identifier: | (1R,4S)-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-4-methylcyclopent-2-ene-1-carboxylic acid |
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| Y8P | Name: | (3~{S},4~{S})-4-methyl-3-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclohexene-1-carboxylic acid | Formula: | C16 H25 N2 O7 P | SMILES: | Oc1c(CNC2CC(CCC2C)C(=O)O)c(cnc1C)COP(=O)(O)O | InChi: | InChI=1S/C16H25N2O7P/c1-9-3-4-11(16(20)21)5-14(9)18-7-13-12(8-25-26(22,23)24)6-17-10(2)15(13)19/h6,9,11,14,18-19H,3-5,7-8H2,1-2H3,(H,20,21)(H2,22,23,24)/t9-,11?,14+/m0/s1 | Definition date: | 2021-02-10 | Last modified: | 2021-08-20 | Release date: | 2021-08-25 | Identifier: | (1R,3R,4S)-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-4-methylcyclohexane-1-carboxylic acid |
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| YBS | Name: | [4-oxidanyl-4-(phenylmethyl)piperidin-1-yl]-(2-pyridin-4-ylpyridin-3-yl)methanone | Formula: | C23 H23 N3 O2 | SMILES: | OC1(CCN(CC1)C(=O)c2cccnc2c3ccncc3)Cc4ccccc4 | InChi: | InChI=1S/C23H23N3O2/c27-22(20-7-4-12-25-21(20)19-8-13-24-14-9-19)26-15-10-23(28,11-16-26)17-18-5-2-1-3-6-18/h1-9,12-14,28H,10-11,15-17H2 | Definition date: | 2021-02-17 | Last modified: | 2021-08-20 | Release date: | 2021-08-25 | Identifier: | [4-oxidanyl-4-(phenylmethyl)piperidin-1-yl]-(2-pyridin-4-ylpyridin-3-yl)methanone |
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| YCD | Name: | (4~{R})-4-(fluoranylmethyl)-3-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclohexene-1-carboxylic acid | Formula: | C16 H18 F N2 O7 P | SMILES: | Oc1c(CNc2cc(ccc2CF)C(=O)O)c(cnc1C)COP(=O)(O)O | InChi: | InChI=1S/C16H18FN2O7P/c1-9-15(20)13(12(6-18-9)8-26-27(23,24)25)7-19-14-4-10(16(21)22)2-3-11(14)5-17/h2-4,6,19-20H,5,7-8H2,1H3,(H,21,22)(H2,23,24,25) | Definition date: | 2021-02-17 | Last modified: | 2021-08-20 | Release date: | 2021-08-25 | Identifier: | 4-(fluoromethyl)-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]benzoic acid |
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| YCG | Name: | [5,5-dimethyl-3-(2-methylphenyl)-4~{H}-pyrazol-1-yl]-pyridin-4-yl-methanone | Formula: | C18 H19 N3 O | SMILES: | Cc1ccccc1C2=NN(C(=O)c3ccncc3)C(C)(C)C2 | InChi: | InChI=1S/C18H19N3O/c1-13-6-4-5-7-15(13)16-12-18(2,3)21(20-16)17(22)14-8-10-19-11-9-14/h4-11H,12H2,1-3H3 | Definition date: | 2021-02-18 | Last modified: | 2021-08-20 | Release date: | 2021-08-25 | Identifier: | [5,5-dimethyl-3-(2-methylphenyl)-4~{H}-pyrazol-1-yl]-pyridin-4-yl-methanone |
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| YCJ | Name: | (5-methyl-2-pyridin-4-yl-phenyl)-[4-oxidanyl-4-(phenylmethyl)piperidin-1-yl]methanone | Formula: | C25 H26 N2 O2 | SMILES: | Cc1ccc(c2ccncc2)c(c1)C(=O)N3CCC(O)(CC3)Cc4ccccc4 | InChi: | InChI=1S/C25H26N2O2/c1-19-7-8-22(21-9-13-26-14-10-21)23(17-19)24(28)27-15-11-25(29,12-16-27)18-20-5-3-2-4-6-20/h2-10,13-14,17,29H,11-12,15-16,18H2,1H3 | Definition date: | 2021-02-18 | Last modified: | 2021-08-20 | Release date: | 2021-08-25 | Identifier: | (5-methyl-2-pyridin-4-yl-phenyl)-[4-oxidanyl-4-(phenylmethyl)piperidin-1-yl]methanone |
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| YF6 | Name: | N-(1-[1,1-di(pyridin-2-yl)ethyl]-6-{1-methyl-6-oxo-5-[(piperidin-4-yl)amino]-1,6-dihydropyridin-3-yl}-1H-indol-4-yl)ethanesulfonamide | Formula: | C33 H37 N7 O3 S | SMILES: | c1c(NS(CC)(=O)=O)c4c(cc1C2=CN(C(C(=C2)NC3CCNCC3)=O)C)n(cc4)C(C)(c5ncccc5)c6ncccc6 | InChi: | InChI=1S/C33H37N7O3S/c1-4-44(42,43)38-27-19-23(24-20-28(32(41)39(3)22-24)37-25-11-16-34-17-12-25)21-29-26(27)13-18-40(29)33(2,30-9-5-7-14-35-30)31-10-6-8-15-36-31/h5-10,13-15,18-22,25,34,37-38H,4,11-12,16-17H2,1-3H3 | Definition date: | 2020-07-30 | Last modified: | 2021-08-20 | Release date: | 2021-08-25 | Identifier: | N-(1-[1,1-di(pyridin-2-yl)ethyl]-6-{1-methyl-6-oxo-5-[(piperidin-4-yl)amino]-1,6-dihydropyridin-3-yl}-1H-indol-4-yl)ethanesulfonamide |
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| H0L | Name: | (2R)-2-[[4-fluoranyl-1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one | Formula: | C24 H27 F2 N O3 | SMILES: | COc1cc2C[CH](CC3(F)CCN(CC3)Cc4ccc(F)cc4)C(=O)c2cc1OC | InChi: | InChI=1S/C24H27F2NO3/c1-29-21-12-17-11-18(23(28)20(17)13-22(21)30-2)14-24(26)7-9-27(10-8-24)15-16-3-5-19(25)6-4-16/h3-6,12-13,18H,7-11,14-15H2,1-2H3/t18-/m1/s1 | Definition date: | 2020-10-20 | Last modified: | 2021-08-20 | Release date: | 2021-08-25 | Identifier: | (2~{R})-2-[[4-fluoranyl-1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one |
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| H0R | Name: | (2S)-2-[[4-fluoranyl-1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one | Formula: | C24 H27 F2 N O3 | SMILES: | COc1cc2C[CH](CC3(F)CCN(CC3)Cc4ccccc4F)C(=O)c2cc1OC | InChi: | InChI=1S/C24H27F2NO3/c1-29-21-12-17-11-18(23(28)19(17)13-22(21)30-2)14-24(26)7-9-27(10-8-24)15-16-5-3-4-6-20(16)25/h3-6,12-13,18H,7-11,14-15H2,1-2H3/t18-/m0/s1 | Definition date: | 2020-10-20 | Last modified: | 2021-08-20 | Release date: | 2021-08-25 | Identifier: | (2~{S})-2-[[4-fluoranyl-1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one |
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| H1R | Name: | (2S)-2-[[4-fluoranyl-1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one | Formula: | C24 H27 F2 N O3 | SMILES: | COc1cc2C[CH](CC3(F)CCN(CC3)Cc4cccc(F)c4)C(=O)c2cc1OC | InChi: | InChI=1S/C24H27F2NO3/c1-29-21-12-17-11-18(23(28)20(17)13-22(21)30-2)14-24(26)6-8-27(9-7-24)15-16-4-3-5-19(25)10-16/h3-5,10,12-13,18H,6-9,11,14-15H2,1-2H3/t18-/m0/s1 | Definition date: | 2020-10-20 | Last modified: | 2021-08-20 | Release date: | 2021-08-25 | Identifier: | (2~{S})-2-[[4-fluoranyl-1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one |
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| 7QP | Name: | (1R,3S,4R)-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-4-methylcyclohexane-1-carboxylic acid | Formula: | C16 H25 N2 O7 P | SMILES: | Oc1c(CNC2CC(CCC2C)C(=O)O)c(cnc1C)COP(=O)(O)O | InChi: | InChI=1S/C16H25N2O7P/c1-9-3-4-11(16(20)21)5-14(9)18-7-13-12(8-25-26(22,23)24)6-17-10(2)15(13)19/h6,9,11,14,18-19H,3-5,7-8H2,1-2H3,(H,20,21)(H2,22,23,24)/t9-,11-,14+/m1/s1 | Definition date: | 2021-08-17 | Last modified: | 2021-08-20 | Release date: | 2021-08-25 | Identifier: | (1R,3S,4R)-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-4-methylcyclohexane-1-carboxylic acid |
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| QVN | Name: | 3-(3-phenylpropyl)-2-oxoglutarate | Formula: | C14 H16 O5 | SMILES: | OC(=O)[CH](CCCc1ccccc1)CC(=O)C(O)=O | InChi: | InChI=1S/C14H16O5/c15-12(14(18)19)9-11(13(16)17)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,16,17)(H,18,19)/t11-/m0/s1 | Synonyms: | (4~{S})-2-oxidanylidene-4-(3-phenylpropyl)pentanedioic acid | Definition date: | 2020-08-14 | Last modified: | 2021-08-20 | Release date: | 2021-08-25 | Identifier: | (4~{S})-2-oxidanylidene-4-(3-phenylpropyl)pentanedioic acid |
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| QVQ | Name: | 3-(carboxycarbonyl)cyclopentane-1-carboxylic acid | Formula: | C8 H10 O5 | SMILES: | OC(=O)[CH]1CC[CH](C1)C(=O)C(O)=O | InChi: | InChI=1S/C8H10O5/c9-6(8(12)13)4-1-2-5(3-4)7(10)11/h4-5H,1-3H2,(H,10,11)(H,12,13)/t4-,5+/m0/s1 | Synonyms: | (1~{R},3~{S})-3-(carboxycarbonyl)cyclopentane-1-carboxylic acid | Definition date: | 2020-08-14 | Last modified: | 2021-08-20 | Release date: | 2021-08-25 | Identifier: | (1~{R},3~{S})-3-(carboxycarbonyl)cyclopentane-1-carboxylic acid |
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| QVT | Name: | 4-ethyl-2-oxoglutarate | Formula: | C7 H10 O5 | SMILES: | CC[CH](CC(=O)C(O)=O)C(O)=O | InChi: | InChI=1S/C7H10O5/c1-2-4(6(9)10)3-5(8)7(11)12/h4H,2-3H2,1H3,(H,9,10)(H,11,12)/t4-/m0/s1 | Synonyms: | (2~{S})-2-ethyl-4-oxidanylidene-pentanedioic acid | Definition date: | 2020-08-14 | Last modified: | 2021-08-20 | Release date: | 2021-08-25 | Identifier: | (2~{S})-2-ethyl-4-oxidanylidene-pentanedioic acid |
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| QVW | Name: | 3-propyl-2-oxoglutarate | Formula: | C8 H12 O5 | SMILES: | CCC[CH](CC(O)=O)C(=O)C(O)=O | InChi: | InChI=1S/C8H12O5/c1-2-3-5(4-6(9)10)7(11)8(12)13/h5H,2-4H2,1H3,(H,9,10)(H,12,13)/t5-/m0/s1 | Synonyms: | (3~{S})-2-oxidanylidene-3-propyl-pentanedioic acid | Definition date: | 2020-08-14 | Last modified: | 2021-08-20 | Release date: | 2021-08-25 | Identifier: | (3~{S})-2-oxidanylidene-3-propyl-pentanedioic acid |
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| QVZ | Name: | 3-((9,9-dimethyl-9H-fluoren-2-yl)methyl)-2-oxoglutarate | Formula: | C21 H20 O5 | SMILES: | CC1(C)c2ccccc2c3ccc(C[CH](CC(O)=O)C(=O)C(O)=O)cc13 | InChi: | InChI=1S/C21H20O5/c1-21(2)16-6-4-3-5-14(16)15-8-7-12(10-17(15)21)9-13(11-18(22)23)19(24)20(25)26/h3-8,10,13H,9,11H2,1-2H3,(H,22,23)(H,25,26)/t13-/m0/s1 | Synonyms: | (3~{S})-3-[(9,9-dimethylfluoren-2-yl)methyl]-2-oxidanylidene-pentanedioic acid | Definition date: | 2020-08-14 | Last modified: | 2021-08-20 | Release date: | 2021-08-25 | Identifier: | (3~{S})-3-[(9,9-dimethylfluoren-2-yl)methyl]-2-oxidanylidene-pentanedioic acid |
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