 | | A1H2Y | | Name: | N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-{2-[(3,5-dimethoxyphenyl)amino]pyrimidin-4-yl}-1-methyl-1H-pyrazole-5-carboxamide | | Formula: | C23 H29 N7 O3 | | SMILES: | COc1cc(Nc2nccc(n2)c3cc(n(C)n3)C(=O)N[CH](C)CN4CCC4)cc(OC)c1 | | InChi: | InChI=1S/C23H29N7O3/c1-15(14-30-8-5-9-30)25-22(31)21-13-20(28-29(21)2)19-6-7-24-23(27-19)26-16-10-17(32-3)12-18(11-16)33-4/h6-7,10-13,15H,5,8-9,14H2,1-4H3,(H,25,31)(H,24,26,27)/t15-/m0/s1 | | Synonyms: | ~{N}-[(2~{S})-1-(azetidin-1-yl)propan-2-yl]-5-[2-[(3,5-dimethoxyphenyl)amino]pyrimidin-4-yl]-2-methyl-pyrazole-3-carboxamide | | Definition date: | 2024-01-24 | | Last modified: | 2024-04-19 | | Release date: | 2024-04-24 | | Identifier: | ~{N}-[(2~{S})-1-(azetidin-1-yl)propan-2-yl]-5-[2-[(3,5-dimethoxyphenyl)amino]pyrimidin-4-yl]-2-methyl-pyrazole-3-carboxamide |
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 | | UJ3 | | Name: | 1-[(1S)-1-(5-fluoranyl-3-methyl-1-benzofuran-2-yl)-2-methyl-propyl]-3-(1-oxidanylidene-2,3-dihydroisoindol-5-yl)urea | | Formula: | C22 H22 F N3 O3 | | SMILES: | CC(C)[CH](NC(=O)Nc1ccc2C(=O)NCc2c1)c3oc4ccc(F)cc4c3C | | InChi: | InChI=1S/C22H22FN3O3/c1-11(2)19(20-12(3)17-9-14(23)4-7-18(17)29-20)26-22(28)25-15-5-6-16-13(8-15)10-24-21(16)27/h4-9,11,19H,10H2,1-3H3,(H,24,27)(H2,25,26,28)/t19-/m0/s1 | | Synonyms: | SCHEMBL24756013 | | Definition date: | 2023-09-08 | | Last modified: | 2024-04-12 | | Release date: | 2024-04-17 | | Identifier: | 1-[(1~{S})-1-(5-fluoranyl-3-methyl-1-benzofuran-2-yl)-2-methyl-propyl]-3-(1-oxidanylidene-2,3-dihydroisoindol-5-yl)urea |
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 | | VTF | | Name: | ~{N}-[4-[4-(4-cyano-6-methyl-pyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide | | Formula: | C25 H27 N7 O5 S2 | | SMILES: | CN(c1ccccc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCN(CC3)c4nc(C)cc(n4)C#N)[S](C)(=O)=O | | InChi: | InChI=1S/C25H27N7O5S2/c1-18-16-20(17-26)29-25(27-18)31-12-14-32(15-13-31)39(36,37)21-10-8-19(9-11-21)28-24(33)22-6-4-5-7-23(22)30(2)38(3,34)35/h4-11,16H,12-15H2,1-3H3,(H,28,33) | | Definition date: | 2023-09-18 | | Last modified: | 2024-04-12 | | Release date: | 2024-04-17 | | Identifier: | ~{N}-[4-[4-(4-cyano-6-methyl-pyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide |
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 | | VTK | | Name: | 2-[methyl(methylsulfonyl)amino]-~{N}-(4-piperidin-1-ylsulfonylphenyl)benzamide | | Formula: | C20 H25 N3 O5 S2 | | SMILES: | CN(c1ccccc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCCCC3)[S](C)(=O)=O | | InChi: | InChI=1S/C20H25N3O5S2/c1-22(29(2,25)26)19-9-5-4-8-18(19)20(24)21-16-10-12-17(13-11-16)30(27,28)23-14-6-3-7-15-23/h4-5,8-13H,3,6-7,14-15H2,1-2H3,(H,21,24) | | Definition date: | 2023-09-18 | | Last modified: | 2024-04-12 | | Release date: | 2024-04-17 | | Identifier: | 2-[methyl(methylsulfonyl)amino]-~{N}-(4-piperidin-1-ylsulfonylphenyl)benzamide |
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 | | VIJ | | Name: | 2-[[(~{E})-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid | | Formula: | C21 H23 N O3 | | SMILES: | CCCCCc1ccc(C=CC(=O)Nc2ccccc2C(O)=O)cc1 | | InChi: | InChI=1S/C21H23NO3/c1-2-3-4-7-16-10-12-17(13-11-16)14-15-20(23)22-19-9-6-5-8-18(19)21(24)25/h5-6,8-15H,2-4,7H2,1H3,(H,22,23)(H,24,25)/b15-14+ | | Synonyms: | N-(p-Amylcinnamoyl)anthranilic acid | | Definition date: | 2023-09-13 | | Last modified: | 2024-04-12 | | Release date: | 2024-04-17 | | Identifier: | 2-[[(~{E})-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid |
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 | | VY9 | | Name: | (3R)-3-(2-hydroxy-2-oxoethylamino)decanoic acid | | Formula: | C12 H23 N O4 | | SMILES: | CCCCCCC[CH](CC(O)=O)NCC(O)=O | | InChi: | InChI=1S/C12H23NO4/c1-2-3-4-5-6-7-10(8-11(14)15)13-9-12(16)17/h10,13H,2-9H2,1H3,(H,14,15)(H,16,17) | | Definition date: | 2023-09-03 | | Last modified: | 2024-04-12 | | Release date: | 2024-04-17 | | Identifier: | (3~{R})-3-(2-hydroxy-2-oxoethylamino)decanoic acid |
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 | | ZM5 | | Name: | (2R)-2-(tridecanoyloxy)propyl hexadecanoate | | Formula: | C32 H62 O5 | | SMILES: | CCCCCCCCCCCCCCCC(=O)OC[CH](CO)OC(=O)CCCCCCCCCCCC | | InChi: | InChI=1S/C32H62O5/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-31(34)36-29-30(28-33)37-32(35)27-25-23-21-18-14-12-10-8-6-4-2/h30,33H,3-29H2,1-2H3/t30-/m1/s1 | | Synonyms: | (3-oxidanyl-2-tridecanoyloxy-propyl) hexadecanoate | | Definition date: | 2024-01-22 | | Last modified: | 2024-04-12 | | Release date: | 2024-04-17 | | Identifier: | (3-oxidanyl-2-tridecanoyloxy-propyl) hexadecanoate |
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 | | HIY | | Name: | 5'-S-[2-(phenylcarbamamido)ethyl]-5'-thioadenosine | | Formula: | C19 H23 N7 O4 S | | SMILES: | Nc1ncnc2c1ncn2C1OC(CSCCNC(=O)Nc2ccccc2)C(O)C1O | | InChi: | InChI=1S/C19H23N7O4S/c20-16-13-17(23-9-22-16)26(10-24-13)18-15(28)14(27)12(30-18)8-31-7-6-21-19(29)25-11-4-2-1-3-5-11/h1-5,9-10,12,14-15,18,27-28H,6-8H2,(H2,20,22,23)(H2,21,25,29)/t12-,14-,15-,18-/m1/s1 | | Definition date: | 2023-05-01 | | Last modified: | 2024-04-12 | | Release date: | 2024-04-17 | | Identifier: | 5'-S-[2-(phenylcarbamamido)ethyl]-5'-thioadenosine |
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 | | Q9O | | Name: | 4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzene-1,3-diol | | Formula: | C15 H17 N O2 S | | SMILES: | CN(C)Cc1ccccc1Sc2ccc(O)cc2O | | InChi: | InChI=1S/C15H17NO2S/c1-16(2)10-11-5-3-4-6-14(11)19-15-8-7-12(17)9-13(15)18/h3-9,17-18H,10H2,1-2H3 | | Definition date: | 2023-08-29 | | Last modified: | 2024-04-12 | | Release date: | 2024-04-17 | | Identifier: | 4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzene-1,3-diol |
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 | | XIU | | Name: | 2-(benzotriazol-1-yl)-~{N}-[(3-chlorophenyl)methyl]-~{N}-[4-(1~{H}-imidazol-5-yl)phenyl]ethanamide | | Formula: | C24 H19 Cl N6 O | | SMILES: | Clc1cccc(CN(C(=O)Cn2nnc3ccccc23)c4ccc(cc4)c5[nH]cnc5)c1 | | InChi: | InChI=1S/C24H19ClN6O/c25-19-5-3-4-17(12-19)14-30(20-10-8-18(9-11-20)22-13-26-16-27-22)24(32)15-31-23-7-2-1-6-21(23)28-29-31/h1-13,16H,14-15H2,(H,26,27) | | Synonyms: | CCF0058981 | | Definition date: | 2023-11-03 | | Last modified: | 2024-04-12 | | Release date: | 2024-04-17 | | Identifier: | 2-(benzotriazol-1-yl)-~{N}-[(3-chlorophenyl)methyl]-~{N}-[4-(1~{H}-imidazol-5-yl)phenyl]ethanamide |
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 | | VN6 | | Name: | 5-[[3-(aminomethyl)azetidin-1-yl]methyl]-N-[4-[4-(4-cyano-6-methyl-pyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide | | Formula: | C30 H37 N9 O5 S2 | | SMILES: | CN(c1ccc(CN2CC(CN)C2)cc1C(=O)Nc3ccc(cc3)[S](=O)(=O)N4CCN(CC4)c5nc(C)cc(n5)C#N)[S](C)(=O)=O | | InChi: | InChI=1S/C30H37N9O5S2/c1-21-14-25(17-32)35-30(33-21)38-10-12-39(13-11-38)46(43,44)26-7-5-24(6-8-26)34-29(40)27-15-22(18-37-19-23(16-31)20-37)4-9-28(27)36(2)45(3,41)42/h4-9,14-15,23H,10-13,16,18-20,31H2,1-3H3,(H,34,40) | | Definition date: | 2023-09-14 | | Last modified: | 2024-04-12 | | Release date: | 2024-04-17 | | Identifier: | 5-[[3-(aminomethyl)azetidin-1-yl]methyl]-~{N}-[4-[4-(4-cyano-6-methyl-pyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide |
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 | | UEX | | Name: | 6-chloranyl-3-[[(1R)-1-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-3,6-dimethyl-4-oxidanylidene-quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid | | Formula: | C25 H23 Cl N6 O3 | | SMILES: | C[CH](Nc1ccc(Cl)nc1C(O)=O)c2cc(C)cc3C(=O)N(C)C(=Nc23)N4Cc5ccncc5C4 | | InChi: | InChI=1S/C25H23ClN6O3/c1-13-8-17(14(2)28-19-4-5-20(26)29-22(19)24(34)35)21-18(9-13)23(33)31(3)25(30-21)32-11-15-6-7-27-10-16(15)12-32/h4-10,14,28H,11-12H2,1-3H3,(H,34,35)/t14-/m1/s1 | | Definition date: | 2023-09-08 | | Last modified: | 2024-04-12 | | Release date: | 2024-04-17 | | Identifier: | 6-chloranyl-3-[[(1~{R})-1-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-3,6-dimethyl-4-oxidanylidene-quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid |
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 | | ZRJ | | Name: | tert-butyl (2S)-2-amino-2-(3,5-dimethoxyphenyl)acetate | | Formula: | C14 H21 N O4 | | SMILES: | COc1cc(OC)cc(c1)[CH](N)C(=O)OC(C)(C)C | | InChi: | InChI=1S/C14H21NO4/c1-14(2,3)19-13(16)12(15)9-6-10(17-4)8-11(7-9)18-5/h6-8,12H,15H2,1-5H3/t12-/m0/s1 | | Synonyms: | ~{tert}-butyl 2-azanyl-2-(3,5-dimethoxyphenyl)ethanoate | | Definition date: | 2024-01-22 | | Last modified: | 2024-04-12 | | Release date: | 2024-04-17 | | Identifier: | ~{tert}-butyl 2-azanyl-2-(3,5-dimethoxyphenyl)ethanoate |
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 | | Y5F | | Name: | 2-chloro-N-(5-cyanopyridin-3-yl)-5-nitrobenzamide | | Formula: | C13 H7 Cl N4 O3 | | SMILES: | O=C(Nc1cc(cnc1)C#N)c1cc(ccc1Cl)[N+]([O-])=O | | InChi: | InChI=1S/C13H7ClN4O3/c14-12-2-1-10(18(20)21)4-11(12)13(19)17-9-3-8(5-15)6-16-7-9/h1-4,6-7H,(H,17,19) | | Definition date: | 2023-01-05 | | Last modified: | 2024-04-12 | | Release date: | 2024-04-17 | | Identifier: | 2-chloro-N-(5-cyanopyridin-3-yl)-5-nitrobenzamide |
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 | | Y5O | | Name: | 2-chloro-N-(6-cyanopyridin-3-yl)-5-nitrobenzamide | | Formula: | C13 H7 Cl N4 O3 | | SMILES: | N#Cc1ccc(NC(=O)c2cc(ccc2Cl)[N+]([O-])=O)cn1 | | InChi: | InChI=1S/C13H7ClN4O3/c14-12-4-3-10(18(20)21)5-11(12)13(19)17-9-2-1-8(6-15)16-7-9/h1-5,7H,(H,17,19) | | Definition date: | 2023-01-05 | | Last modified: | 2024-04-12 | | Release date: | 2024-04-17 | | Identifier: | 2-chloro-N-(6-cyanopyridin-3-yl)-5-nitrobenzamide |
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 | | Y5T | | Name: | 2-chloro-N-(2-methylpyridin-4-yl)-5-nitrobenzamide | | Formula: | C13 H10 Cl N3 O3 | | SMILES: | Cc1cc(NC(=O)c2cc(ccc2Cl)[N+]([O-])=O)ccn1 | | InChi: | InChI=1S/C13H10ClN3O3/c1-8-6-9(4-5-15-8)16-13(18)11-7-10(17(19)20)2-3-12(11)14/h2-7H,1H3,(H,15,16,18) | | Definition date: | 2023-01-05 | | Last modified: | 2024-04-12 | | Release date: | 2024-04-17 | | Identifier: | 2-chloro-N-(2-methylpyridin-4-yl)-5-nitrobenzamide |
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 | | Y5X | | Name: | 2-chloro-N-(5-fluoropyridin-3-yl)-5-nitrobenzamide | | Formula: | C12 H7 Cl F N3 O3 | | SMILES: | O=C(Nc1cc(F)cnc1)c1cc(ccc1Cl)[N+]([O-])=O | | InChi: | InChI=1S/C12H7ClFN3O3/c13-11-2-1-9(17(19)20)4-10(11)12(18)16-8-3-7(14)5-15-6-8/h1-6H,(H,16,18) | | Definition date: | 2023-01-05 | | Last modified: | 2024-04-12 | | Release date: | 2024-04-17 | | Identifier: | 2-chloro-N-(5-fluoropyridin-3-yl)-5-nitrobenzamide |
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 | | Y62 | | Name: | 2-chloro-N-(5-cyanopyridin-2-yl)-5-nitrobenzamide | | Formula: | C13 H7 Cl N4 O3 | | SMILES: | O=C(Nc1ccc(cn1)C#N)c1cc(ccc1Cl)[N+]([O-])=O | | InChi: | InChI=1S/C13H7ClN4O3/c14-11-3-2-9(18(20)21)5-10(11)13(19)17-12-4-1-8(6-15)7-16-12/h1-5,7H,(H,16,17,19) | | Definition date: | 2023-01-05 | | Last modified: | 2024-04-12 | | Release date: | 2024-04-17 | | Identifier: | 2-chloro-N-(5-cyanopyridin-2-yl)-5-nitrobenzamide |
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 | | VQ9 | | Name: | 2-[methyl(methylsulfonyl)amino]-~{N}-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]benzamide | | Formula: | C26 H27 F3 N4 O5 S2 | | SMILES: | CN(c1ccccc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCN(CC3)c4cccc(c4)C(F)(F)F)[S](C)(=O)=O | | InChi: | InChI=1S/C26H27F3N4O5S2/c1-31(39(2,35)36)24-9-4-3-8-23(24)25(34)30-20-10-12-22(13-11-20)40(37,38)33-16-14-32(15-17-33)21-7-5-6-19(18-21)26(27,28)29/h3-13,18H,14-17H2,1-2H3,(H,30,34) | | Definition date: | 2023-09-18 | | Last modified: | 2024-04-12 | | Release date: | 2024-04-17 | | Identifier: | 2-[methyl(methylsulfonyl)amino]-~{N}-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]benzamide |
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 | | ZUV | | Name: | ethyl (R)-(10-{[(but-3-yn-1-yl)carbamoyl]oxy}decyl)phosphonofluoridate | | Formula: | C17 H31 F N O4 P | | SMILES: | FP(=O)(CCCCCCCCCCOC(=O)NCCC#C)OCC | | InChi: | InChI=1S/C17H31FNO4P/c1-3-5-14-19-17(20)22-15-12-10-8-6-7-9-11-13-16-24(18,21)23-4-2/h1H,4-16H2,2H3,(H,19,20)/t24-/m1/s1 | | Definition date: | 2023-04-04 | | Last modified: | 2024-04-12 | | Release date: | 2024-04-17 | | Identifier: | ethyl (R)-(10-{[(but-3-yn-1-yl)carbamoyl]oxy}decyl)phosphonofluoridate |
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 | | SY6 | | Name: | N-[(6-cyanopyridin-3-yl)methyl]-5-oxidanyl-2-[(3R)-3-oxidanylpyrrolidin-1-yl]-1,7-naphthyridine-6-carboxamide | | Formula: | C20 H18 N6 O3 | | SMILES: | O[CH]1CCN(C1)c2ccc3c(O)c(ncc3n2)C(=O)NCc4ccc(nc4)C#N | | InChi: | InChI=1S/C20H18N6O3/c21-7-13-2-1-12(8-22-13)9-24-20(29)18-19(28)15-3-4-17(25-16(15)10-23-18)26-6-5-14(27)11-26/h1-4,8,10,14,27-28H,5-6,9,11H2,(H,24,29)/t14-/m1/s1 | | Definition date: | 2023-04-18 | | Last modified: | 2024-04-12 | | Release date: | 2024-04-17 | | Identifier: | ~{N}-[(6-cyanopyridin-3-yl)methyl]-5-oxidanyl-2-[(3~{R})-3-oxidanylpyrrolidin-1-yl]-1,7-naphthyridine-6-carboxamide |
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 | | WCK | | Name: | (4P)-4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-[4-(morpholin-4-yl)phenyl]pyrimidin-2-amine | | Formula: | C18 H20 N6 O S | | SMILES: | Cc1nc(N)sc1c1nc(Nc2ccc(cc2)N2CCOCC2)ncc1 | | InChi: | InChI=1S/C18H20N6OS/c1-12-16(26-17(19)21-12)15-6-7-20-18(23-15)22-13-2-4-14(5-3-13)24-8-10-25-11-9-24/h2-7H,8-11H2,1H3,(H2,19,21)(H,20,22,23) | | Definition date: | 2023-09-29 | | Last modified: | 2024-04-12 | | Release date: | 2024-04-17 | | Identifier: | (4P)-4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-[4-(morpholin-4-yl)phenyl]pyrimidin-2-amine |
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 | | SZO | | Name: | 5-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazolin-4-one | | Formula: | C22 H18 N2 O4 | | SMILES: | Cc1c(ccc2N=CN(C(=O)c12)c3ccccc3)C(=O)C4=C(O)CCCC4=O | | InChi: | InChI=1S/C22H18N2O4/c1-13-15(21(27)20-17(25)8-5-9-18(20)26)10-11-16-19(13)22(28)24(12-23-16)14-6-3-2-4-7-14/h2-4,6-7,10-12,25H,5,8-9H2,1H3 | | Definition date: | 2023-04-19 | | Last modified: | 2024-04-12 | | Release date: | 2024-04-17 | | Identifier: | 5-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazolin-4-one |
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 | | S7L | | Name: | 1-(phenylmethyl)-4-[1-(phenylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium | | Formula: | C24 H22 N2 | | SMILES: | C(c1ccccc1)[n+]2ccc(cc2)c3cc[n+](Cc4ccccc4)cc3 | | InChi: | InChI=1S/C24H22N2/c1-3-7-21(8-4-1)19-25-15-11-23(12-16-25)24-13-17-26(18-14-24)20-22-9-5-2-6-10-22/h1-18H,19-20H2/q+2 | | Definition date: | 2023-04-11 | | Last modified: | 2024-04-12 | | Release date: | 2024-04-17 | | Identifier: | 1-(phenylmethyl)-4-[1-(phenylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium |
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 | | V3X | | Name: | (2~{S})-~{N}-[(2~{S})-1-(4-fluoranyl-1~{H}-indol-3-yl)-3-oxidanyl-propan-2-yl]-3-methyl-2-sulfanyl-butanamide | | Formula: | C16 H21 F N2 O2 S | | SMILES: | CC(C)[CH](S)C(=O)N[CH](CO)Cc1c[nH]c2cccc(F)c12 | | InChi: | InChI=1S/C16H21FN2O2S/c1-9(2)15(22)16(21)19-11(8-20)6-10-7-18-13-5-3-4-12(17)14(10)13/h3-5,7,9,11,15,18,20,22H,6,8H2,1-2H3,(H,19,21)/t11-,15-/m0/s1 | | Definition date: | 2023-07-05 | | Last modified: | 2024-04-12 | | Release date: | 2024-04-17 | | Identifier: | (2~{S})-~{N}-[(2~{S})-1-(4-fluoranyl-1~{H}-indol-3-yl)-3-oxidanyl-propan-2-yl]-3-methyl-2-sulfanyl-butanamide |
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