 | | KWI | | Name: | 1-[(2-chlorophenyl)methyl]-3-methyl-N-(1-methyl-1,2,3,4-tetrazol-5-yl)-2-oxidanylidene-benzimidazole-4-carboxamide | | Formula: | C18 H16 Cl N7 O2 | | SMILES: | Cn1nnnc1NC(=O)c2cccc3N(Cc4ccccc4Cl)C(=O)N(C)c23 | | InChi: | InChI=1S/C18H16ClN7O2/c1-24-15-12(16(27)20-17-21-22-23-25(17)2)7-5-9-14(15)26(18(24)28)10-11-6-3-4-8-13(11)19/h3-9H,10H2,1-2H3,(H,20,21,23,27) | | Definition date: | 2022-10-25 | | Last modified: | 2023-10-13 | | Release date: | 2023-10-18 | | Identifier: | 1-[(2-chlorophenyl)methyl]-3-methyl-~{N}-(1-methyl-1,2,3,4-tetrazol-5-yl)-2-oxidanylidene-benzimidazole-4-carboxamide |
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 | | 1HI | | Name: | 2-[(3S)-piperidin-3-yl]-1,3-benzoxazole | | Formula: | C12 H14 N2 O | | SMILES: | C1CNC[CH](C1)c2oc3ccccc3n2 | | InChi: | InChI=1S/C12H14N2O/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-2,5-6,9,13H,3-4,7-8H2/t9-/m0/s1 | | Definition date: | 2022-10-13 | | Last modified: | 2023-10-13 | | Release date: | 2023-10-18 | | Identifier: | 2-[(3~{S})-piperidin-3-yl]-1,3-benzoxazole |
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 | | 1IE | | Name: | ~{N}-(3-methylsulfanylphenyl)-4~{H}-cyclopenta[b]quinolin-9-amine | | Formula: | C19 H16 N2 S | | SMILES: | CSc1cccc(Nc2c3ccccc3[nH]c4cccc24)c1 | | InChi: | InChI=1S/C19H16N2S/c1-22-14-7-4-6-13(12-14)20-19-15-8-2-3-10-17(15)21-18-11-5-9-16(18)19/h2-12,20-21H,1H3 | | Definition date: | 2022-10-13 | | Last modified: | 2023-10-13 | | Release date: | 2023-10-18 | | Identifier: | ~{N}-(3-methylsulfanylphenyl)-4~{H}-cyclopenta[b]quinolin-9-amine |
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 | | E47 | | Name: | 5-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-oxidanyl-benzaldehyde | | Formula: | C17 H16 N4 O3 | | SMILES: | Oc1ccc(cc1C=O)c2c[nH]c3ncnc(N4CCOCC4)c23 | | InChi: | InChI=1S/C17H16N4O3/c22-9-12-7-11(1-2-14(12)23)13-8-18-16-15(13)17(20-10-19-16)21-3-5-24-6-4-21/h1-2,7-10,23H,3-6H2,(H,18,19,20) | | Definition date: | 2023-06-13 | | Last modified: | 2023-10-13 | | Release date: | 2023-10-18 | | Identifier: | 5-(4-morpholin-4-yl-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl)-2-oxidanyl-benzaldehyde |
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 | | I0U | | Name: | 5-[5-bromanyl-1-[[(3~{S})-1-ethanoylpiperidin-3-yl]methyl]benzimidazol-2-yl]-1,3-dimethyl-pyridin-2-one | | Formula: | C22 H25 Br N4 O2 | | SMILES: | CN1C=C(C=C(C)C1=O)c2nc3cc(Br)ccc3n2C[CH]4CCCN(C4)C(C)=O | | InChi: | InChI=1S/C22H25BrN4O2/c1-14-9-17(13-25(3)22(14)29)21-24-19-10-18(23)6-7-20(19)27(21)12-16-5-4-8-26(11-16)15(2)28/h6-7,9-10,13,16H,4-5,8,11-12H2,1-3H3/t16-/m1/s1 | | Definition date: | 2023-07-25 | | Last modified: | 2023-10-13 | | Release date: | 2023-10-18 | | Identifier: | 5-[5-bromanyl-1-[[(3~{S})-1-ethanoylpiperidin-3-yl]methyl]benzimidazol-2-yl]-1,3-dimethyl-pyridin-2-one |
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 | | I0Z | | Name: | 1,3-dimethyl-5-[1-[[(3~{S})-1-(1-propan-2-ylpiperidin-4-yl)carbonylpiperidin-3-yl]methyl]benzimidazol-2-yl]pyridin-2-one | | Formula: | C29 H39 N5 O2 | | SMILES: | CC(C)N1CCC(CC1)C(=O)N2CCC[CH](C2)Cn3c4ccccc4nc3C5=CN(C)C(=O)C(=C5)C | | InChi: | InChI=1S/C29H39N5O2/c1-20(2)32-14-11-23(12-15-32)29(36)33-13-7-8-22(17-33)18-34-26-10-6-5-9-25(26)30-27(34)24-16-21(3)28(35)31(4)19-24/h5-6,9-10,16,19-20,22-23H,7-8,11-15,17-18H2,1-4H3/t22-/m1/s1 | | Definition date: | 2023-07-25 | | Last modified: | 2023-10-13 | | Release date: | 2023-10-18 | | Identifier: | 1,3-dimethyl-5-[1-[[(3~{S})-1-(1-propan-2-ylpiperidin-4-yl)carbonylpiperidin-3-yl]methyl]benzimidazol-2-yl]pyridin-2-one |
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 | | HEA | | Name: | HEME-A | | Formula: | C49 H56 Fe N4 O6 | | SMILES: | O=C(O)CCC1=C(C2=Cc4c(c(c3C=C5C(=C(C=6C=C7C(C=O)=C(C8=CC1=N2[Fe](n34)(N5=6)N78)CCC(=O)O)C)C(O)CCC=C(/C)CCC=C(/C)CCC=C(/C)C)C)/C=C)C | | InChi: | InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39 | | Definition date: | 1999-07-08 | | Last modified: | 2023-10-11 | | Identifier: | [3,3'-{7-ethenyl-17-formyl-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-3,8,13-trimethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~}dipropanoato(2-)]iron |
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 | | V4I | | Name: | 3-[2-oxidanylidene-2-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid | | Formula: | C19 H19 N7 O3 S | | SMILES: | OC(=O)c1cccc(CC(=O)Nc2sc(N[CH]3CCN(C3)c4cccnn4)nn2)c1 | | InChi: | InChI=1S/C19H19N7O3S/c27-16(10-12-3-1-4-13(9-12)17(28)29)22-19-25-24-18(30-19)21-14-6-8-26(11-14)15-5-2-7-20-23-15/h1-5,7,9,14H,6,8,10-11H2,(H,21,24)(H,28,29)(H,22,25,27)/t14-/m1/s1 | | Definition date: | 2023-07-05 | | Last modified: | 2023-10-06 | | Release date: | 2023-10-11 | | Identifier: | 3-[2-oxidanylidene-2-[[5-[[(3~{R})-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid |
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 | | XVA | | Name: | 4-(difluoromethyl)-6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)pyridin-2-amine | | Formula: | C18 H21 F4 N3 | | SMILES: | FC(F)c1cc(CCc2cc(CCN(C)C)cc(F)c2F)nc(N)c1 | | InChi: | InChI=1S/C18H21F4N3/c1-25(2)6-5-11-7-12(17(20)15(19)8-11)3-4-14-9-13(18(21)22)10-16(23)24-14/h7-10,18H,3-6H2,1-2H3,(H2,23,24) | | Definition date: | 2022-12-13 | | Last modified: | 2023-10-06 | | Release date: | 2023-10-11 | | Identifier: | 4-(difluoromethyl)-6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)pyridin-2-amine |
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 | | XVF | | Name: | 6-(2-{5-[2-(diethylamino)ethyl]-2,3-difluorophenyl}ethyl)-4-methylpyridin-2-amine | | Formula: | C20 H27 F2 N3 | | SMILES: | Cc1cc(CCc2cc(CCN(CC)CC)cc(F)c2F)nc(N)c1 | | InChi: | InChI=1S/C20H27F2N3/c1-4-25(5-2)9-8-15-12-16(20(22)18(21)13-15)6-7-17-10-14(3)11-19(23)24-17/h10-13H,4-9H2,1-3H3,(H2,23,24) | | Definition date: | 2022-12-13 | | Last modified: | 2023-10-06 | | Release date: | 2023-10-11 | | Identifier: | 6-(2-{5-[2-(diethylamino)ethyl]-2,3-difluorophenyl}ethyl)-4-methylpyridin-2-amine |
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 | | YT2 | | Name: | (1S)-1-{6-[(1S)-1-amino-1,3-dihydrospiro[indene-2,4'-piperidin]-1'-yl]-3-(3,4-dihydro-1,5-naphthyridin-1(2H)-yl)-1H-pyrazolo[3,4-b]pyrazin-5-yl}ethan-1-ol | | Formula: | C28 H32 N8 O | | SMILES: | NC1c2ccccc2CC21CCN(CC2)c1nc2[NH]nc(c2nc1C(C)O)N1CCCc2ncccc21 | | InChi: | InChI=1S/C28H32N8O/c1-17(37)22-26(35-14-10-28(11-15-35)16-18-6-2-3-7-19(18)24(28)29)32-25-23(31-22)27(34-33-25)36-13-5-8-20-21(36)9-4-12-30-20/h2-4,6-7,9,12,17,24,37H,5,8,10-11,13-16,29H2,1H3,(H,32,33,34)/t17-,24+/m0/s1 | | Definition date: | 2023-06-20 | | Last modified: | 2023-10-06 | | Release date: | 2023-10-11 | | Identifier: | (1S)-1-{6-[(1S)-1-amino-1,3-dihydrospiro[indene-2,4'-piperidin]-1'-yl]-3-(3,4-dihydro-1,5-naphthyridin-1(2H)-yl)-1H-pyrazolo[3,4-b]pyrazin-5-yl}ethan-1-ol |
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 | | ZH5 | | Name: | 1-{3-[(2-chlorophenyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl}-4-methylpiperidin-4-amine | | Formula: | C17 H19 Cl N6 S | | SMILES: | CC1(N)CCN(CC1)c1nc2[NH]nc(Sc3ccccc3Cl)c2nc1 | | InChi: | InChI=1S/C17H19ClN6S/c1-17(19)6-8-24(9-7-17)13-10-20-14-15(21-13)22-23-16(14)25-12-5-3-2-4-11(12)18/h2-5,10H,6-9,19H2,1H3,(H,21,22,23) | | Definition date: | 2023-06-23 | | Last modified: | 2023-10-06 | | Release date: | 2023-10-11 | | Identifier: | 1-{3-[(2-chlorophenyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl}-4-methylpiperidin-4-amine |
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 | | XVK | | Name: | 6-(2-{2,3-difluoro-5-[2-(4-methylpiperazin-1-yl)ethyl]phenyl}ethyl)-4-methylpyridin-2-amine | | Formula: | C21 H28 F2 N4 | | SMILES: | Cc1cc(nc(N)c1)CCc1cc(CCN2CCN(C)CC2)cc(F)c1F | | InChi: | InChI=1S/C21H28F2N4/c1-15-11-18(25-20(24)12-15)4-3-17-13-16(14-19(22)21(17)23)5-6-27-9-7-26(2)8-10-27/h11-14H,3-10H2,1-2H3,(H2,24,25) | | Definition date: | 2022-12-13 | | Last modified: | 2023-10-06 | | Release date: | 2023-10-11 | | Identifier: | 6-(2-{2,3-difluoro-5-[2-(4-methylpiperazin-1-yl)ethyl]phenyl}ethyl)-4-methylpyridin-2-amine |
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 | | XVO | | Name: | 6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)pyridin-2-amine | | Formula: | C17 H21 F2 N3 | | SMILES: | Nc1cccc(CCc2cc(CCN(C)C)cc(F)c2F)n1 | | InChi: | InChI=1S/C17H21F2N3/c1-22(2)9-8-12-10-13(17(19)15(18)11-12)6-7-14-4-3-5-16(20)21-14/h3-5,10-11H,6-9H2,1-2H3,(H2,20,21) | | Definition date: | 2022-12-13 | | Last modified: | 2023-10-06 | | Release date: | 2023-10-11 | | Identifier: | 6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)pyridin-2-amine |
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 | | V59 | | Name: | 2-(3-phenoxyphenyl)-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide | | Formula: | C24 H23 N7 O2 S | | SMILES: | O=C(Cc1cccc(Oc2ccccc2)c1)Nc3sc(N[CH]4CCN(C4)c5cccnn5)nn3 | | InChi: | InChI=1S/C24H23N7O2S/c32-22(15-17-6-4-9-20(14-17)33-19-7-2-1-3-8-19)27-24-30-29-23(34-24)26-18-11-13-31(16-18)21-10-5-12-25-28-21/h1-10,12,14,18H,11,13,15-16H2,(H,26,29)(H,27,30,32)/t18-/m1/s1 | | Definition date: | 2023-07-05 | | Last modified: | 2023-10-06 | | Release date: | 2023-10-11 | | Identifier: | 2-(3-phenoxyphenyl)-~{N}-[5-[[(3~{R})-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide |
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 | | XVU | | Name: | 6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-4-methylpyridin-2-amine | | Formula: | C18 H23 F2 N3 | | SMILES: | Cc1cc(CCc2cc(CCN(C)C)cc(F)c2F)nc(N)c1 | | InChi: | InChI=1S/C18H23F2N3/c1-12-8-15(22-17(21)9-12)5-4-14-10-13(6-7-23(2)3)11-16(19)18(14)20/h8-11H,4-7H2,1-3H3,(H2,21,22) | | Definition date: | 2022-12-13 | | Last modified: | 2023-10-06 | | Release date: | 2023-10-11 | | Identifier: | 6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-4-methylpyridin-2-amine |
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 | | XVZ | | Name: | 6-{2-[5-(2-aminoethyl)-2,3-difluorophenyl]ethyl}-4-methylpyridin-2-amine | | Formula: | C16 H19 F2 N3 | | SMILES: | Cc1cc(CCc2cc(CCN)cc(F)c2F)nc(N)c1 | | InChi: | InChI=1S/C16H19F2N3/c1-10-6-13(21-15(20)7-10)3-2-12-8-11(4-5-19)9-14(17)16(12)18/h6-9H,2-5,19H2,1H3,(H2,20,21) | | Definition date: | 2022-12-13 | | Last modified: | 2023-10-06 | | Release date: | 2023-10-11 | | Identifier: | 6-{2-[5-(2-aminoethyl)-2,3-difluorophenyl]ethyl}-4-methylpyridin-2-amine |
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 | | XW5 | | Name: | 6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-4-methoxypyridin-2-amine | | Formula: | C18 H23 F2 N3 O | | SMILES: | COc1cc(CCc2cc(CCN(C)C)cc(F)c2F)nc(N)c1 | | InChi: | InChI=1S/C18H23F2N3O/c1-23(2)7-6-12-8-13(18(20)16(19)9-12)4-5-14-10-15(24-3)11-17(21)22-14/h8-11H,4-7H2,1-3H3,(H2,21,22) | | Definition date: | 2022-12-13 | | Last modified: | 2023-10-06 | | Release date: | 2023-10-11 | | Identifier: | 6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-4-methoxypyridin-2-amine |
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 | | X1D | | Name: | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(4-phenoxyphenyl)methyl]benzenesulfonamide | | Formula: | C28 H21 F6 N O4 S | | SMILES: | O=S(=O)(N(Cc1ccc(Oc2ccccc2)cc1)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)c1ccccc1 | | InChi: | InChI=1S/C28H21F6NO4S/c29-27(30,31)26(36,28(32,33)34)21-13-15-22(16-14-21)35(40(37,38)25-9-5-2-6-10-25)19-20-11-17-24(18-12-20)39-23-7-3-1-4-8-23/h1-18,36H,19H2 | | Definition date: | 2023-05-31 | | Last modified: | 2023-10-06 | | Release date: | 2023-10-11 | | Identifier: | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(4-phenoxyphenyl)methyl]benzenesulfonamide |
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 | | ZJX | | Name: | 1-[(3P)-3-(3-chloro-2-fluorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine | | Formula: | C17 H18 Cl F N6 | | SMILES: | CC1(N)CCN(CC1)c1nc2[NH]nc(c2nc1)c1cccc(Cl)c1F | | InChi: | InChI=1S/C17H18ClFN6/c1-17(20)5-7-25(8-6-17)12-9-21-15-14(23-24-16(15)22-12)10-3-2-4-11(18)13(10)19/h2-4,9H,5-8,20H2,1H3,(H,22,23,24) | | Definition date: | 2023-06-27 | | Last modified: | 2023-10-06 | | Release date: | 2023-10-11 | | Identifier: | 1-[(3P)-3-(3-chloro-2-fluorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine |
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 | | NFI | | Name: | 3-methyl-5-[(4-oxidanylidene-4-phenyl-butanoyl)amino]-1-benzofuran-2-carboxylic acid | | Formula: | C20 H17 N O5 | | SMILES: | Cc1c(oc2ccc(NC(=O)CCC(=O)c3ccccc3)cc12)C(O)=O | | InChi: | InChI=1S/C20H17NO5/c1-12-15-11-14(7-9-17(15)26-19(12)20(24)25)21-18(23)10-8-16(22)13-5-3-2-4-6-13/h2-7,9,11H,8,10H2,1H3,(H,21,23)(H,24,25) | | Definition date: | 2023-01-14 | | Last modified: | 2023-10-06 | | Release date: | 2023-10-11 | | Identifier: | 3-methyl-5-[(4-oxidanylidene-4-phenyl-butanoyl)amino]-1-benzofuran-2-carboxylic acid |
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 | | V80 | | Name: | 4-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-6-methylpyrimidin-2-amine | | Formula: | C17 H22 F2 N4 | | SMILES: | Cc1cc(CCc2cc(CCN(C)C)cc(F)c2F)nc(N)n1 | | InChi: | InChI=1S/C17H22F2N4/c1-11-8-14(22-17(20)21-11)5-4-13-9-12(6-7-23(2)3)10-15(18)16(13)19/h8-10H,4-7H2,1-3H3,(H2,20,21,22) | | Definition date: | 2022-12-13 | | Last modified: | 2023-10-06 | | Release date: | 2023-10-11 | | Identifier: | 4-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-6-methylpyrimidin-2-amine |
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 | | YXT | | Name: | ralimetinib | | Formula: | C24 H29 F N6 | | SMILES: | Fc1ccc(cc1)c1nc([NH]c1c1ccc2nc(N)n(CC(C)(C)C)c2n1)C(C)(C)C | | InChi: | InChI=1S/C24H29FN6/c1-23(2,3)13-31-20-17(28-22(31)26)12-11-16(27-20)19-18(14-7-9-15(25)10-8-14)29-21(30-19)24(4,5)6/h7-12H,13H2,1-6H3,(H2,26,28)(H,29,30) | | Synonyms: | (5P)-5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)-3H-imidazo[4,5-b]pyridin-2-amine | | Definition date: | 2023-03-03 | | Last modified: | 2023-10-06 | | Release date: | 2023-10-11 | | Identifier: | (5P)-5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)-3H-imidazo[4,5-b]pyridin-2-amine |
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 | | WOH | | Name: | benzyl {(2S)-1-[2-(3-amino-3-oxopropyl)-2-(chloroacetyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl}carbamate (non-preferred name) | | Formula: | C19 H27 Cl N4 O5 | | SMILES: | ClCC(=O)N(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1 | | InChi: | InChI=1S/C19H27ClN4O5/c1-13(2)10-15(22-19(28)29-12-14-6-4-3-5-7-14)18(27)23-24(17(26)11-20)9-8-16(21)25/h3-7,13,15H,8-12H2,1-2H3,(H2,21,25)(H,22,28)(H,23,27)/t15-/m0/s1 | | Definition date: | 2022-10-05 | | Last modified: | 2023-10-06 | | Release date: | 2023-10-11 | | Identifier: | benzyl {(2S)-1-[2-(3-amino-3-oxopropyl)-2-(chloroacetyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl}carbamate (non-preferred name) |
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 | | YKU | | Name: | 3-cyano-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide | | Formula: | C23 H16 N4 O | | SMILES: | N#Cc1cccc(c1)C(=O)Nc1cc(nn1c1ccccc1)c1ccccc1 | | InChi: | InChI=1S/C23H16N4O/c24-16-17-8-7-11-19(14-17)23(28)25-22-15-21(18-9-3-1-4-10-18)26-27(22)20-12-5-2-6-13-20/h1-15H,(H,25,28) | | Definition date: | 2023-06-19 | | Last modified: | 2023-10-06 | | Release date: | 2023-10-11 | | Identifier: | 3-cyano-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide |
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