 | | PJQ | | Name: | 7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-[3-(trifluoromethyloxy)phenoxy]purine-2,6-dione | | Formula: | C23 H20 Cl F3 N4 O5 | | SMILES: | CN1C(=O)N(CCCO)C(=O)c2n(Cc3ccc(Cl)cc3)c(Oc4cccc(OC(F)(F)F)c4)nc12 | | InChi: | InChI=1S/C23H20ClF3N4O5/c1-29-19-18(20(33)30(22(29)34)10-3-11-32)31(13-14-6-8-15(24)9-7-14)21(28-19)35-16-4-2-5-17(12-16)36-23(25,26)27/h2,4-9,12,32H,3,10-11,13H2,1H3 | | Definition date: | 2020-04-23 | | Last modified: | 2020-11-27 | | Release date: | 2020-12-02 | | Identifier: | 7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-[3-(trifluoromethyloxy)phenoxy]purine-2,6-dione |
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 | | H73 | | Name: | 5'-S-[(2R,4R)-1-{2-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)amino]ethyl}-2-carboxypiperidin-4-yl]-5'-thioadenosine | | Formula: | C27 H36 N12 O7 S | | SMILES: | C(O)(C4CC(SCC3C(O)C(O)C(n2cnc1c2ncnc1N)O3)CCN4CCNC(=O)C=6C(C)(C)NC5=C(C(=O)NC(=N5)N)N=6)=O | | InChi: | InChI=1S/C27H36N12O7S/c1-27(2)18(34-15-20(37-27)35-26(29)36-22(15)42)23(43)30-4-6-38-5-3-11(7-12(38)25(44)45)47-8-13-16(40)17(41)24(46-13)39-10-33-14-19(28)31-9-32-21(14)39/h9-13,16-17,24,40-41H,3-8H2,1-2H3,(H,30,43)(H,44,45)(H2,28,31,32)(H4,29,35,36,37,42)/t11-,12-,13-,16-,17-,24-/m1/s1 | | Definition date: | 2020-10-09 | | Last modified: | 2020-11-27 | | Release date: | 2020-12-02 | | Identifier: | 5'-S-[(2R,4R)-1-{2-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)amino]ethyl}-2-carboxypiperidin-4-yl]-5'-thioadenosine |
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 | | S7H | | Name: | 1-[(2~{R})-2-oxidanylpropyl]-3-[[(2~{R})-oxiran-2-yl]methyl]-5-[[(2~{S})-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione | | Formula: | C12 H17 N3 O6 | | SMILES: | C[CH](O)CN1C(=O)N(C[CH]2CO2)C(=O)N(C[CH]3CO3)C1=O | | InChi: | InChI=1S/C12H17N3O6/c1-7(16)2-13-10(17)14(3-8-5-20-8)12(19)15(11(13)18)4-9-6-21-9/h7-9,16H,2-6H2,1H3/t7-,8-,9+/m1/s1 | | Definition date: | 2020-11-10 | | Last modified: | 2020-11-27 | | Release date: | 2020-12-02 | | Identifier: | 1-[(2~{R})-2-oxidanylpropyl]-3-[[(2~{R})-oxiran-2-yl]methyl]-5-[[(2~{S})-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione |
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 | | S7W | | Name: | TEGAFUR | | Formula: | C8 H9 F N2 O3 | | SMILES: | FC1=CN([CH]2CCCO2)C(=O)NC1=O | | InChi: | InChI=1S/C8H9FN2O3/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12/h4,6H,1-3H2,(H,10,12,13)/t6-/m1/s1 | | Definition date: | 2020-11-11 | | Last modified: | 2020-11-27 | | Release date: | 2020-12-02 | | Identifier: | 5-fluoranyl-1-[(2~{R})-oxolan-2-yl]pyrimidine-2,4-dione |
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 | | S8B | | Name: | ~{N}-propan-2-yl-5-(2-pyridin-4-ylethynyl)pyridine-2-carboxamide | | Formula: | C16 H15 N3 O | | SMILES: | CC(C)NC(=O)c1ccc(cn1)C#Cc2ccncc2 | | InChi: | InChI=1S/C16H15N3O/c1-12(2)19-16(20)15-6-5-14(11-18-15)4-3-13-7-9-17-10-8-13/h5-12H,1-2H3,(H,19,20) | | Definition date: | 2020-11-11 | | Last modified: | 2020-11-27 | | Release date: | 2020-12-02 | | Identifier: | ~{N}-propan-2-yl-5-(2-pyridin-4-ylethynyl)pyridine-2-carboxamide |
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 | | S8E | | Name: | 5-[[(2-bromoethylamino)-(ethylamino)phosphoryl]oxymethyl]-1-methyl-~{N},~{N}-bis(oxidanyl)imidazol-2-amine | | Formula: | C9 H19 Br N5 O4 P | | SMILES: | CCN[P](=O)(NCCBr)OCc1cnc(N(O)O)n1C | | InChi: | InChI=1S/C9H19BrN5O4P/c1-3-12-20(18,13-5-4-10)19-7-8-6-11-9(14(8)2)15(16)17/h6,16-17H,3-5,7H2,1-2H3,(H2,12,13,18)/t20-/m1/s1 | | Definition date: | 2020-11-11 | | Last modified: | 2020-11-27 | | Release date: | 2020-12-02 | | Identifier: | 5-[[(2-bromoethylamino)-(ethylamino)phosphoryl]oxymethyl]-1-methyl-~{N},~{N}-bis(oxidanyl)imidazol-2-amine |
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 | | S8H | | Name: | (2~{S})-2-azanyl-5-oxidanylidene-5-[[(2~{S})-1-oxidanylidene-1-[(2-oxidanylidene-2-propan-2-yloxy-ethyl)amino]-3-sulfanyl-propan-2-yl]amino]pentanoic acid | | Formula: | C13 H23 N3 O6 S | | SMILES: | CC(C)OC(=O)CNC(=O)[CH](CS)NC(=O)CC[CH](N)C(O)=O | | InChi: | InChI=1S/C13H23N3O6S/c1-7(2)22-11(18)5-15-12(19)9(6-23)16-10(17)4-3-8(14)13(20)21/h7-9,23H,3-6,14H2,1-2H3,(H,15,19)(H,16,17)(H,20,21)/t8-,9+/m0/s1 | | Definition date: | 2020-11-11 | | Last modified: | 2020-11-27 | | Release date: | 2020-12-02 | | Identifier: | (2~{S})-2-azanyl-5-oxidanylidene-5-[[(2~{S})-1-oxidanylidene-1-[(2-oxidanylidene-2-propan-2-yloxy-ethyl)amino]-3-sulfanyl-propan-2-yl]amino]pentanoic acid |
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 | | S8T | | Name: | 9-fluoranyl-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine | | Formula: | C17 H17 F S | | SMILES: | CC(C)c1ccc2Sc3cc(F)ccc3CCc2c1 | | InChi: | InChI=1S/C17H17FS/c1-11(2)13-6-8-16-14(9-13)4-3-12-5-7-15(18)10-17(12)19-16/h5-11H,3-4H2,1-2H3 | | Synonyms: | Isofloxythepin | | Definition date: | 2020-11-11 | | Last modified: | 2020-11-27 | | Release date: | 2020-12-02 | | Identifier: | 9-fluoranyl-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine |
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 | | RQH | | Name: | (1~{S})-1-(4-chloranylphenoxy)-1-imidazol-1-yl-3,3-dimethyl-butan-2-one | | Formula: | C15 H17 Cl N2 O2 | | SMILES: | CC(C)(C)C(=O)[CH](Oc1ccc(Cl)cc1)n2ccnc2 | | InChi: | InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3/t14-/m0/s1 | | Synonyms: | Climbazole | | Definition date: | 2020-10-20 | | Last modified: | 2020-11-27 | | Release date: | 2020-12-02 | | Identifier: | (1~{S})-1-(4-chloranylphenoxy)-1-imidazol-1-yl-3,3-dimethyl-butan-2-one |
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 | | RQN | | Name: | 4-(4-ethyl-5-fluoranyl-2-oxidanyl-phenoxy)-3-fluoranyl-benzamide | | Formula: | C15 H13 F2 N O3 | | SMILES: | CCc1cc(O)c(Oc2ccc(cc2F)C(N)=O)cc1F | | InChi: | InChI=1S/C15H13F2NO3/c1-2-8-6-12(19)14(7-10(8)16)21-13-4-3-9(15(18)20)5-11(13)17/h3-7,19H,2H2,1H3,(H2,18,20) | | Definition date: | 2020-10-20 | | Last modified: | 2020-11-27 | | Release date: | 2020-12-02 | | Identifier: | 4-(4-ethyl-5-fluoranyl-2-oxidanyl-phenoxy)-3-fluoranyl-benzamide |
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 | | RQT | | Name: | ~{N}-[3-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanamide | | Formula: | C16 H15 N3 O | | SMILES: | CCC(=O)Nc1cccc(c1)c2c[nH]c3ncccc23 | | InChi: | InChI=1S/C16H15N3O/c1-2-15(20)19-12-6-3-5-11(9-12)14-10-18-16-13(14)7-4-8-17-16/h3-10H,2H2,1H3,(H,17,18)(H,19,20) | | Definition date: | 2020-10-20 | | Last modified: | 2020-11-27 | | Release date: | 2020-12-02 | | Identifier: | ~{N}-[3-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanamide |
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 | | RQZ | | Name: | 3-[3-(propanoylamino)phenyl]-1~{H}-pyrrolo[2,3-b]pyridine-5-carboxamide | | Formula: | C17 H16 N4 O2 | | SMILES: | CCC(=O)Nc1cccc(c1)c2c[nH]c3ncc(cc23)C(N)=O | | InChi: | InChI=1S/C17H16N4O2/c1-2-15(22)21-12-5-3-4-10(6-12)14-9-20-17-13(14)7-11(8-19-17)16(18)23/h3-9H,2H2,1H3,(H2,18,23)(H,19,20)(H,21,22) | | Definition date: | 2020-10-20 | | Last modified: | 2020-11-27 | | Release date: | 2020-12-02 | | Identifier: | 3-[3-(propanoylamino)phenyl]-1~{H}-pyrrolo[2,3-b]pyridine-5-carboxamide |
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 | | RT2 | | Name: | Tofogliflozin | | Formula: | C22 H26 O6 | | SMILES: | CCc1ccc(Cc2ccc3CO[C]4(O[CH](CO)[CH](O)[CH](O)[CH]4O)c3c2)cc1 | | InChi: | InChI=1S/C22H26O6/c1-2-13-3-5-14(6-4-13)9-15-7-8-16-12-27-22(17(16)10-15)21(26)20(25)19(24)18(11-23)28-22/h3-8,10,18-21,23-26H,2,9,11-12H2,1H3/t18-,19-,20+,21+,22+/m1/s1 | | Definition date: | 2020-10-20 | | Last modified: | 2020-11-27 | | Release date: | 2020-12-02 | | Identifier: | (3~{S},3'~{S},4'~{S},5'~{S},6'~{R})-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1~{H}-2-benzofuran-3,2'-oxane]-3',4',5'-triol |
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 | | RVW | | Name: | (2~{S},3~{R},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-sulfanyl-oxane-3,4,5-triol | | Formula: | C6 H12 O5 S | | SMILES: | OC[CH]1O[CH](S)[CH](O)[CH](O)[CH]1O | | InChi: | InChI=1S/C6H12O5S/c7-1-2-3(8)4(9)5(10)6(12)11-2/h2-10,12H,1H2/t2-,3-,4+,5-,6-/m0/s1 | | Synonyms: | thioglucose | | Definition date: | 2020-10-25 | | Last modified: | 2020-11-27 | | Release date: | 2020-12-02 | | Identifier: | (2~{S},3~{R},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-sulfanyl-oxane-3,4,5-triol |
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 | | S1W | | Name: | 3-[[5-[3-(dimethylamino)phenoxy]pyrimidin-2-yl]amino]phenol | | Formula: | C18 H18 N4 O2 | | SMILES: | CN(C)c1cccc(Oc2cnc(Nc3cccc(O)c3)nc2)c1 | | InChi: | InChI=1S/C18H18N4O2/c1-22(2)14-6-4-8-16(10-14)24-17-11-19-18(20-12-17)21-13-5-3-7-15(23)9-13/h3-12,23H,1-2H3,(H,19,20,21) | | Definition date: | 2020-11-06 | | Last modified: | 2020-11-27 | | Release date: | 2020-12-02 | | Identifier: | 3-[[5-[3-(dimethylamino)phenoxy]pyrimidin-2-yl]amino]phenol |
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 | | V1M | | Name: | methyl 5-[(4-methoxy-2-methylphenoxy)methyl]pyridine-2-carboxylate | | Formula: | C16 H17 N O4 | | SMILES: | Cc1cc(OC)ccc1OCc2ccc(nc2)C(=O)OC | | InChi: | InChI=1S/C16H17NO4/c1-11-8-13(19-2)5-7-15(11)21-10-12-4-6-14(17-9-12)16(18)20-3/h4-9H,10H2,1-3H3 | | Definition date: | 2020-06-12 | | Last modified: | 2020-11-27 | | Release date: | 2020-12-02 | | Identifier: | methyl 5-[(4-methoxy-2-methylphenoxy)methyl]pyridine-2-carboxylate |
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 | | V2D | | Name: | methyl 2-[(3-hydroxy-2-methylphenoxy)methyl]pyridine-3-carboxylate | | Formula: | C15 H15 N O4 | | SMILES: | Cc1c(cccc1OCc2ncccc2C(OC)=O)O | | InChi: | InChI=1S/C15H15NO4/c1-10-13(17)6-3-7-14(10)20-9-12-11(15(18)19-2)5-4-8-16-12/h3-8,17H,9H2,1-2H3 | | Definition date: | 2020-06-18 | | Last modified: | 2020-11-27 | | Release date: | 2020-12-02 | | Identifier: | methyl 2-[(3-hydroxy-2-methylphenoxy)methyl]pyridine-3-carboxylate |
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 | | V2G | | Name: | 2-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]amino]ethanoic acid | | Formula: | C12 H17 N6 O8 P | | SMILES: | N(CC(O)=O)P(O)(=O)OCC1OC(C(C1O)O)n2cnc3c2ncnc3N | | InChi: | InChI=1S/C12H17N6O8P/c13-10-7-11(15-3-14-10)18(4-16-7)12-9(22)8(21)5(26-12)2-25-27(23,24)17-1-6(19)20/h3-5,8-9,12,21-22H,1-2H2,(H,19,20)(H2,13,14,15)(H2,17,23,24)/t5-,8-,9-,12-/m1/s1 | | Definition date: | 2020-06-19 | | Last modified: | 2020-11-27 | | Release date: | 2020-12-02 | | Identifier: | {[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]amino}acetic acid (non-preferred name) |
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 | | V4M | | Name: | 2-(4-chlorophenyl)-N-({2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-5-yl}methyl)-2,2-difluoroacetamide | | Formula: | C22 H18 Cl F2 N3 O4 | | SMILES: | c2cc4C(N(C1CCC(NC1=O)=O)Cc4cc2CNC(C(F)(F)c3ccc(cc3)Cl)=O)=O | | InChi: | InChI=1S/C22H18ClF2N3O4/c23-15-4-2-14(3-5-15)22(24,25)21(32)26-10-12-1-6-16-13(9-12)11-28(20(16)31)17-7-8-18(29)27-19(17)30/h1-6,9,17H,7-8,10-11H2,(H,26,32)(H,27,29,30)/t17-/m0/s1 | | Definition date: | 2020-06-26 | | Last modified: | 2020-11-27 | | Release date: | 2020-12-02 | | Identifier: | 2-(4-chlorophenyl)-N-({2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-5-yl}methyl)-2,2-difluoroacetamide |
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 | | VEG | | Name: | ethyl N-[(2R)-2-[(4-tert-butylphenyl)(propanoyl)amino]-2-(pyridin-3-yl)acetyl]-beta-alaninate | | Formula: | C25 H33 N3 O4 | | SMILES: | N(c1ccc(C(C)(C)C)cc1)(C(C(NCCC(OCC)=O)=O)c2cnccc2)C(=O)CC | | InChi: | InChI=1S/C25H33N3O4/c1-6-21(29)28(20-12-10-19(11-13-20)25(3,4)5)23(18-9-8-15-26-17-18)24(31)27-16-14-22(30)32-7-2/h8-13,15,17,23H,6-7,14,16H2,1-5H3,(H,27,31)/t23-/m1/s1 | | Definition date: | 2020-08-05 | | Last modified: | 2020-11-27 | | Release date: | 2020-12-02 | | Identifier: | ethyl N-[(2R)-2-[(4-tert-butylphenyl)(propanoyl)amino]-2-(pyridin-3-yl)acetyl]-beta-alaninate |
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 | | VEJ | | Name: | N-(4-tert-butylphenyl)-N-[(1R)-2-[(3-methoxypropyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide | | Formula: | C24 H33 N3 O3 | | SMILES: | N(CCCOC)C(=O)C(N(c1ccc(cc1)C(C)(C)C)C(CC)=O)c2cnccc2 | | InChi: | InChI=1S/C24H33N3O3/c1-6-21(28)27(20-12-10-19(11-13-20)24(2,3)4)22(18-9-7-14-25-17-18)23(29)26-15-8-16-30-5/h7,9-14,17,22H,6,8,15-16H2,1-5H3,(H,26,29)/t22-/m1/s1 | | Definition date: | 2020-08-05 | | Last modified: | 2020-11-27 | | Release date: | 2020-12-02 | | Identifier: | N-(4-tert-butylphenyl)-N-[(1R)-2-[(3-methoxypropyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide |
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 | | VEM | | Name: | N-(4-tert-butylphenyl)-N-[(1R)-2-[(2-methoxyethyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide | | Formula: | C23 H31 N3 O3 | | SMILES: | N(CCOC)C(=O)C(c1cccnc1)N(c2ccc(cc2)C(C)(C)C)C(=O)CC | | InChi: | InChI=1S/C23H31N3O3/c1-6-20(27)26(19-11-9-18(10-12-19)23(2,3)4)21(17-8-7-13-24-16-17)22(28)25-14-15-29-5/h7-13,16,21H,6,14-15H2,1-5H3,(H,25,28)/t21-/m1/s1 | | Definition date: | 2020-08-05 | | Last modified: | 2020-11-27 | | Release date: | 2020-12-02 | | Identifier: | N-(4-tert-butylphenyl)-N-[(1R)-2-[(2-methoxyethyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide |
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 | | VEP | | Name: | N-(4-tert-butylphenyl)-N-[(1R)-2-[(oxan-4-yl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide | | Formula: | C25 H33 N3 O3 | | SMILES: | N(C1CCOCC1)C(=O)C(c2cccnc2)N(c3ccc(cc3)C(C)(C)C)C(=O)CC | | InChi: | InChI=1S/C25H33N3O3/c1-5-22(29)28(21-10-8-19(9-11-21)25(2,3)4)23(18-7-6-14-26-17-18)24(30)27-20-12-15-31-16-13-20/h6-11,14,17,20,23H,5,12-13,15-16H2,1-4H3,(H,27,30)/t23-/m1/s1 | | Definition date: | 2020-08-05 | | Last modified: | 2020-11-27 | | Release date: | 2020-12-02 | | Identifier: | N-(4-tert-butylphenyl)-N-[(1R)-2-[(oxan-4-yl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide |
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 | | VEV | | Name: | N-(4-tert-butylphenyl)-N-[(1R)-2-(methylamino)-2-oxo-1-(pyridin-3-yl)ethyl]propanamide | | Formula: | C21 H27 N3 O2 | | SMILES: | N(C)C(=O)C(c1cnccc1)N(c2ccc(cc2)C(C)(C)C)C(CC)=O | | InChi: | InChI=1S/C21H27N3O2/c1-6-18(25)24(17-11-9-16(10-12-17)21(2,3)4)19(20(26)22-5)15-8-7-13-23-14-15/h7-14,19H,6H2,1-5H3,(H,22,26)/t19-/m1/s1 | | Definition date: | 2020-08-05 | | Last modified: | 2020-11-27 | | Release date: | 2020-12-02 | | Identifier: | N-(4-tert-butylphenyl)-N-[(1R)-2-(methylamino)-2-oxo-1-(pyridin-3-yl)ethyl]propanamide |
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 | | VEY | | Name: | N-(4-tert-butylphenyl)-N-[(1R)-2-(ethylamino)-2-oxo-1-(pyridin-3-yl)ethyl]propanamide | | Formula: | C22 H29 N3 O2 | | SMILES: | N(c1ccc(C(C)(C)C)cc1)(C(CC)=O)C(c2cccnc2)C(NCC)=O | | InChi: | InChI=1S/C22H29N3O2/c1-6-19(26)25(18-12-10-17(11-13-18)22(3,4)5)20(21(27)24-7-2)16-9-8-14-23-15-16/h8-15,20H,6-7H2,1-5H3,(H,24,27)/t20-/m1/s1 | | Definition date: | 2020-08-05 | | Last modified: | 2020-11-27 | | Release date: | 2020-12-02 | | Identifier: | N-(4-tert-butylphenyl)-N-[(1R)-2-(ethylamino)-2-oxo-1-(pyridin-3-yl)ethyl]propanamide |
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