 | | LYT | | 表記: | BUTYLAMINE | | 組成式: | C4 H11 N | | SMILES: | NCCCC | | InChi: | InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3 | | 定義日: | 1999-07-08 | | 最終更新日: | 2024-04-30 | | 識別子（ID）: | butan-1-amine |
|
 | | R5P | | 表記: | RIBOSE-5-PHOSPHATE | | 組成式: | C5 H11 O8 P | | SMILES: | O=P(OCC(O)C(O)C(O)C=O)(O)O | | InChi: | InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4+,5-/m0/s1 | | 定義日: | 2001-06-19 | | 最終更新日: | 2024-04-30 | | 識別子（ID）: | 5-O-phosphono-D-ribose |
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 | | YOP | | 表記: | 3-[(2S)-2-amino-3-hydroxypropyl]pyridin-2(5H)-one | | 組成式: | C8 H12 N2 O2 | | SMILES: | O=C1NC=CC=C1CC(N)CO | | InChi: | InChI=1S/C8H12N2O2/c9-7(5-11)4-6-2-1-3-10-8(6)12/h1-3,7,11H,4-5,9H2,(H,10,12)/t7-/m0/s1 | | 定義日: | 2021-03-17 | | 最終更新日: | 2024-04-30 | | 公開日: | 2021-08-25 | | 識別子（ID）: | 3-[(2S)-2-amino-3-hydroxypropyl]pyridin-2(1H)-one |
|
 | | 9R4 | | 表記: | D-gamma-glutamyl-2-methyl-L-alanine | | 組成式: | C9 H16 N2 O5 | | SMILES: | NC(CCC(NC(C)(C(O)=O)C)=O)C(O)=O | | InChi: | InChI=1S/C9H16N2O5/c1-9(2,8(15)16)11-6(12)4-3-5(10)7(13)14/h5H,3-4,10H2,1-2H3,(H,11,12)(H,13,14)(H,15,16)/t5-/m1/s1 | | 定義日: | 2017-06-01 | | 最終更新日: | 2024-04-30 | | 公開日: | 2017-11-15 | | 識別子（ID）: | D-gamma-glutamyl-2-methyl-L-alanine |
|
 | | 1CC | | 表記: | 5-carboxy-2'-deoxycytidine monophosphate | | 組成式: | C10 H14 N3 O9 P | | SMILES: | O=C(O)C=1C(=NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(O)O)N | | InChi: | InChI=1S/C10H14N3O9P/c11-8-4(9(15)16)2-13(10(17)12-8)7-1-5(14)6(22-7)3-21-23(18,19)20/h2,5-7,14H,1,3H2,(H,15,16)(H2,11,12,17)(H2,18,19,20)/t5-,6+,7+/m0/s1 | | 定義日: | 2011-11-17 | | 最終更新日: | 2024-04-29 | | 識別子（ID）: | 5-carboxy-2'-deoxycytidine 5'-(dihydrogen phosphate) |
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 | | X8L | | 表記: | L-gulono-1,4-lactone | | 組成式: | C6 H10 O6 | | SMILES: | OC[CH](O)[CH]1OC(=O)[CH](O)[CH]1O | | InChi: | InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1 | | 別名: | (3S,4R,5R)-5-[(1S)-1,2-bis(oxidanyl)ethyl]-3,4-bis(oxidanyl)oxolan-2-one | | 定義日: | 2023-10-25 | | 最終更新日: | 2024-04-26 | | 公開日: | 2024-05-01 | | 識別子（ID）: | (3~{S},4~{R},5~{R})-5-[(1~{S})-1,2-bis(oxidanyl)ethyl]-3,4-bis(oxidanyl)oxolan-2-one |
|
 | | X8X | | 表記: | L-galactono-1,4-lactone | | 組成式: | C6 H10 O6 | | SMILES: | OC[CH](O)[CH]1OC(=O)[CH](O)[CH]1O | | InChi: | InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4-,5+/m0/s1 | | 別名: | (3S,4S,5R)-5-[(1S)-1,2-bis(oxidanyl)ethyl]-3,4-bis(oxidanyl)oxolan-2-one | | 定義日: | 2023-10-25 | | 最終更新日: | 2024-04-26 | | 公開日: | 2024-05-01 | | 識別子（ID）: | (3~{S},4~{S},5~{R})-5-[(1~{S})-1,2-bis(oxidanyl)ethyl]-3,4-bis(oxidanyl)oxolan-2-one |
|
 | | ZXJ | | 表記: | (9aM)-5,5-dimethyl-4,5-dihydronaphtho[1,2-b]thiophene-2-carboxylic acid | | 組成式: | C15 H14 O2 S | | SMILES: | O=C(O)c1cc2CC(C)(C)c3ccccc3c2s1 | | InChi: | InChI=1S/C15H14O2S/c1-15(2)8-9-7-12(14(16)17)18-13(9)10-5-3-4-6-11(10)15/h3-7H,8H2,1-2H3,(H,16,17) | | 定義日: | 2023-07-07 | | 最終更新日: | 2024-04-26 | | 公開日: | 2024-05-01 | | 識別子（ID）: | (9aM)-5,5-dimethyl-4,5-dihydronaphtho[1,2-b]thiophene-2-carboxylic acid |
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 | | U5U | | 表記: | ~{N},~{N}-dimethyl-7-phenyl-3-thia-1$l^{4},5,6$l^{4}-triaza-2$l^{3}-palladatricyclo[6.4.0.0^{2,6}]dodeca-1(12),4,6,8,10-pentaen-4-amine | | 組成式: | C15 H15 N4 Pd S | | SMILES: | CN(C)C(=NN=C(c1ccccc1)c2ccccn2)S[Pd] | | InChi: | InChI=1S/C15H16N4S.Pd/c1-19(2)15(20)18-17-14(12-8-4-3-5-9-12)13-10-6-7-11-16-13 | | 定義日: | 2023-05-17 | | 最終更新日: | 2024-04-26 | | 公開日: | 2024-05-01 | | 識別子（ID）: | ~{N},~{N}-dimethyl-7-phenyl-3-thia-1$l^{4},5,6$l^{4}-triaza-2$l^{3}-palladatricyclo[6.4.0.0^{2,6}]dodeca-1(12),4,6,8,10-pentaen-4-amine |
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 | | XSL | | 表記: | [2-[2-[[2,2-bis(fluoranyl)-2-(2-fluorophenyl)ethyl]amino]-2-oxidanylidene-ethoxy]phenyl]phosphonic acid | | 組成式: | C16 H15 F3 N O5 P | | SMILES: | O[P](O)(=O)c1ccccc1OCC(=O)NCC(F)(F)c2ccccc2F | | InChi: | InChI=1S/C16H15F3NO5P/c17-12-6-2-1-5-11(12)16(18,19)10-20-15(21)9-25-13-7-3-4-8-14(13)26(22,23)24/h1-8H,9-10H2,(H,20,21)(H2,22,23,24) | | 定義日: | 2023-01-30 | | 最終更新日: | 2024-04-26 | | 公開日: | 2024-05-01 | | 識別子（ID）: | [2-[2-[[2,2-bis(fluoranyl)-2-(2-fluorophenyl)ethyl]amino]-2-oxidanylidene-ethoxy]phenyl]phosphonic acid |
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 | | WUX | | 表記: | 2-[(3~{R},4~{S},5~{S},8~{S},9~{S},10~{S},11~{R},13~{S},14~{S},16~{S})-16-acetyloxy-4,8,10,14-tetramethyl-3,11-bis(oxidanyl)-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-cyclopentyl-pentanoic acid | | 組成式: | C33 H54 O6 | | SMILES: | C[CH]1[CH](O)CC[C]2(C)[CH]1CC[C]3(C)[CH]2[CH](O)C[CH]4[CH]([CH](C[C]34C)OC(C)=O)[CH](CCCC5CCCC5)C(O)=O | | InChi: | InChI=1S/C33H54O6/c1-19-23-13-16-32(4)29(31(23,3)15-14-25(19)35)26(36)17-24-28(27(39-20(2)34)18-33(24,32)5)22(30(37)38)12-8-11-21-9-6-7-10-21/h19,21-29,35-36H,6-18H2,1-5H3,(H,37,38)/t19-,22-,23-,24-,25+,26+,27-,28-,29-,31-,32-,33-/m0/s1 | | 定義日: | 2023-05-22 | | 最終更新日: | 2024-04-26 | | 公開日: | 2024-05-01 | | 識別子（ID）: | 2-[(3~{R},4~{S},5~{S},8~{S},9~{S},10~{S},11~{R},13~{S},14~{S},16~{S})-16-acetyloxy-4,8,10,14-tetramethyl-3,11-bis(oxidanyl)-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-cyclopentyl-pentanoic acid |
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 | | UKX | | 表記: | (2S)-2-(2-oxidanylidenepyrrolidin-1-yl)butanamide | | 組成式: | C8 H14 N2 O2 | | SMILES: | CC[CH](N1CCCC1=O)C(N)=O | | InChi: | InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m0/s1 | | 別名: | levetiracetam | | 定義日: | 2023-06-09 | | 最終更新日: | 2024-04-26 | | 公開日: | 2024-05-01 | | 識別子（ID）: | (2~{S})-2-(2-oxidanylidenepyrrolidin-1-yl)butanamide |
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 | | ZJT | | 表記: | (9aP)-7-fluoro-4,5-dihydronaphtho[1,2-b]thiophene-2-carboxylic acid | | 組成式: | C13 H9 F O2 S | | SMILES: | O=C(O)c1cc2CCc3cc(F)ccc3c2s1 | | InChi: | InChI=1S/C13H9FO2S/c14-9-3-4-10-7(5-9)1-2-8-6-11(13(15)16)17-12(8)10/h3-6H,1-2H2,(H,15,16) | | 定義日: | 2023-06-27 | | 最終更新日: | 2024-04-26 | | 公開日: | 2024-05-01 | | 識別子（ID）: | (9aP)-7-fluoro-4,5-dihydronaphtho[1,2-b]thiophene-2-carboxylic acid |
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 | | VHL | | 表記: | Tricarbonyl di(imidazole) rhenium(I) | | 組成式: | C9 H6 N4 O3 Re | | SMILES: | [C-]#[O+].[C-]#[O+].[C-]#[O+].[Re+](n1ccnc1)n2ccnc2 | | InChi: | InChI=1S/2C3H3N2.3CO.Re/c2*1-2-5-3-4-1 | | 別名: | di(imidazol-1-yl)-tris(oxidaniumylidynemethyl)rhenium(1+) | | 定義日: | 2023-09-12 | | 最終更新日: | 2024-04-26 | | 公開日: | 2024-05-01 | | 識別子（ID）: | di(imidazol-1-yl)-tris(oxidaniumylidynemethyl)rhenium(1+) |
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 | | UAC | | 表記: | (2S)-2-[[(2S)-2-[(6-chloranyl-1H-indol-3-yl)methyl-[(2S)-2-[[(2S)-2-[ethanoyl-(phenylmethyl)amino]propanoyl]-methyl-amino]propanoyl]amino]propanoyl]-methyl-amino]-N-(3,3-dimethylbutyl)-N-[(2S)-1-oxidanylidene-1-piperazin-1-yl-propan-2-yl]propanamide | | 組成式: | C45 H65 Cl N8 O6 | | SMILES: | C[CH](N(C)C(=O)[CH](C)N(Cc1c[nH]c2cc(Cl)ccc12)C(=O)[CH](C)N(C)C(=O)[CH](C)N(Cc3ccccc3)C(C)=O)C(=O)N(CCC(C)(C)C)[CH](C)C(=O)N4CCNCC4 | | InChi: | InChI=1S/C45H65ClN8O6/c1-29(43(59)52(22-19-45(7,8)9)33(5)42(58)51-23-20-47-21-24-51)49(10)41(57)32(4)54(28-36-26-48-39-25-37(46)17-18-38(36)39)44(60)30(2)50(11)40(56)31(3)53(34(6)55)27-35-15-13-12-14-16-35/h12-18,25-26,29-33,47-48H,19-24,27-28H2,1-11H3/t29-,30-,31-,32-,33-/m0/s1 | | 定義日: | 2023-05-25 | | 最終更新日: | 2024-04-26 | | 公開日: | 2024-05-01 | | 識別子（ID）: | (2~{S})-2-[[(2~{S})-2-[(6-chloranyl-1~{H}-indol-3-yl)methyl-[(2~{S})-2-[[(2~{S})-2-[ethanoyl-(phenylmethyl)amino]propanoyl]-methyl-amino]propanoyl]amino]propanoyl]-methyl-amino]-~{N}-(3,3-dimethylbutyl)-~{N}-[(2~{S})-1-oxidanylidene-1-piperazin-1-yl-propan-2-yl]propanamide |
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 | | VZW | | 表記: | 1-cyclopropyl-6-fluoranyl-4-oxidanylidene-7-[4-(4-sulfamoylphenyl)carbonylpiperazin-1-yl]quinoline-3-carboxylic acid | | 組成式: | C24 H23 F N4 O6 S | | SMILES: | N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCN(CC2)c3cc4N(C=C(C(O)=O)C(=O)c4cc3F)C5CC5 | | InChi: | InChI=1S/C24H23FN4O6S/c25-19-11-17-20(29(15-3-4-15)13-18(22(17)30)24(32)33)12-21(19)27-7-9-28(10-8-27)23(31)14-1-5-16(6-2-14)36(26,34)35/h1-2,5-6,11-13,15H,3-4,7-10H2,(H,32,33)(H2,26,34,35) | | 定義日: | 2023-04-21 | | 最終更新日: | 2024-04-26 | | 公開日: | 2024-05-01 | | 識別子（ID）: | 1-cyclopropyl-6-fluoranyl-4-oxidanylidene-7-[4-(4-sulfamoylphenyl)carbonylpiperazin-1-yl]quinoline-3-carboxylic acid |
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 | | W0E | | 表記: | 3-azanyl-5-methyl-phenol | | 組成式: | C7 H9 N O | | SMILES: | Cc1cc(N)cc(O)c1 | | InChi: | InChI=1S/C7H9NO/c1-5-2-6(8)4-7(9)3-5/h2-4,9H,8H2,1H3 | | 定義日: | 2023-04-21 | | 最終更新日: | 2024-04-26 | | 公開日: | 2024-05-01 | | 識別子（ID）: | 3-azanyl-5-methyl-phenol |
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 | | W0K | | 表記: | ~{N}-(2-sulfanylethyl)ethanamide | | 組成式: | C4 H9 N O S | | SMILES: | CC(=O)NCCS | | InChi: | InChI=1S/C4H9NOS/c1-4(6)5-2-3-7/h7H,2-3H2,1H3,(H,5,6) | | 定義日: | 2023-04-21 | | 最終更新日: | 2024-04-26 | | 公開日: | 2024-05-01 | | 識別子（ID）: | ~{N}-(2-sulfanylethyl)ethanamide |
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 | | W0O | | 表記: | 1-(1-methylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine | | 組成式: | C23 H24 N6 O | | SMILES: | CN1CCC(CC1)n2nc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25 | | InChi: | InChI=1S/C23H24N6O/c1-28-13-11-17(12-14-28)29-23-20(22(24)25-15-26-23)21(27-29)16-7-9-19(10-8-16)30-18-5-3-2-4-6-18/h2-10,15,17H,11-14H2,1H3,(H2,24,25,26) | | 定義日: | 2023-04-21 | | 最終更新日: | 2024-04-26 | | 公開日: | 2024-05-01 | | 識別子（ID）: | 1-(1-methylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine |
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 | | Y0B | | 表記: | 2-methoxy-6-{[(1-propyl-1H-benzimidazol-2-yl)amino]methyl}phenol | | 組成式: | C18 H21 N3 O2 | | SMILES: | COc1cccc(CNc2nc3ccccc3n2CCC)c1O | | InChi: | InChI=1S/C18H21N3O2/c1-3-11-21-15-9-5-4-8-14(15)20-18(21)19-12-13-7-6-10-16(23-2)17(13)22/h4-10,22H,3,11-12H2,1-2H3,(H,19,20) | | 定義日: | 2023-06-09 | | 最終更新日: | 2024-04-26 | | 公開日: | 2024-05-01 | | 識別子（ID）: | 2-methoxy-6-{[(1-propyl-1H-benzimidazol-2-yl)amino]methyl}phenol |
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 | | X1L | | 表記: | N-[(1S)-1-cyclopropyl-3-(methanesulfonyl)propyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide | | 組成式: | C20 H23 F2 N3 O4 S | | SMILES: | FC(C)(F)c1nc(Oc2ccccc2)c(cn1)C(=O)NC(CCS(C)(=O)=O)C1CC1 | | InChi: | InChI=1S/C20H23F2N3O4S/c1-20(21,22)19-23-12-15(18(25-19)29-14-6-4-3-5-7-14)17(26)24-16(13-8-9-13)10-11-30(2,27)28/h3-7,12-13,16H,8-11H2,1-2H3,(H,24,26) | | 定義日: | 2023-10-19 | | 最終更新日: | 2024-04-26 | | 公開日: | 2024-05-01 | | 識別子（ID）: | N-[(1S)-1-cyclopropyl-3-(methanesulfonyl)propyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide |
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 | | VLX | | 表記: | (2S)-2-[(4R)-2-oxidanylidene-4-propyl-pyrrolidin-1-yl]butanamide | | 組成式: | C11 H20 N2 O2 | | SMILES: | CCC[CH]1CN([CH](CC)C(N)=O)C(=O)C1 | | InChi: | InChI=1S/C11H20N2O2/c1-3-5-8-6-10(14)13(7-8)9(4-2)11(12)15/h8-9H,3-7H2,1-2H3,(H2,12,15)/t8-,9+/m1/s1 | | 定義日: | 2023-07-28 | | 最終更新日: | 2024-04-26 | | 公開日: | 2024-05-01 | | 識別子（ID）: | (2~{S})-2-[(4~{R})-2-oxidanylidene-4-propyl-pyrrolidin-1-yl]butanamide |
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 | | W1O | | 表記: | 1-cyclopropyl-6-fluoranyl-4-oxidanylidene-7-[4-[(4-sulfamoylphenyl)methylcarbamoyl]piperazin-1-yl]quinoline-3-carboxylic acid | | 組成式: | C25 H26 F N5 O6 S | | SMILES: | N[S](=O)(=O)c1ccc(CNC(=O)N2CCN(CC2)c3cc4N(C=C(C(O)=O)C(=O)c4cc3F)C5CC5)cc1 | | InChi: | InChI=1S/C25H26FN5O6S/c26-20-11-18-21(31(16-3-4-16)14-19(23(18)32)24(33)34)12-22(20)29-7-9-30(10-8-29)25(35)28-13-15-1-5-17(6-2-15)38(27,36)37/h1-2,5-6,11-12,14,16H,3-4,7-10,13H2,(H,28,35)(H,33,34)(H2,27,36,37) | | 定義日: | 2023-04-24 | | 最終更新日: | 2024-04-26 | | 公開日: | 2024-05-01 | | 識別子（ID）: | 1-cyclopropyl-6-fluoranyl-4-oxidanylidene-7-[4-[(4-sulfamoylphenyl)methylcarbamoyl]piperazin-1-yl]quinoline-3-carboxylic acid |
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 | | 9M5 | | 表記: | ~{N}-(4-~{tert}-butylphenyl)-~{N}-[(1~{S})-2-(cyclohexylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-1~{H}-imidazole-4-carboxamide | | 組成式: | C27 H33 N5 O2 | | SMILES: | CC(C)(C)c1ccc(cc1)N([CH](C(=O)NC2CCCCC2)c3cccnc3)C(=O)c4c[nH]cn4 | | InChi: | InChI=1S/C27H33N5O2/c1-27(2,3)20-11-13-22(14-12-20)32(26(34)23-17-29-18-30-23)24(19-8-7-15-28-16-19)25(33)31-21-9-5-4-6-10-21/h7-8,11-18,21,24H,4-6,9-10H2,1-3H3,(H,29,30)(H,31,33)/t24-/m0/s1 | | 定義日: | 2021-11-19 | | 最終更新日: | 2024-04-26 | | 公開日: | 2024-05-01 | | 識別子（ID）: | ~{N}-(4-~{tert}-butylphenyl)-~{N}-[(1~{S})-2-(cyclohexylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-1~{H}-imidazole-4-carboxamide |
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 | | W2W | | 表記: | 7-(1-cyclopropylpyrazol-4-yl)-2-[[2-fluoranyl-4-(4-methylpiperazin-1-yl)sulfonyl-phenyl]amino]-3-methyl-pyrido[1,2-a]pyrimidin-4-one | | 組成式: | C26 H28 F N7 O3 S | | SMILES: | CN1CCN(CC1)[S](=O)(=O)c2ccc(NC3=C(C)C(=O)N4C=C(C=CC4=N3)c5cnn(c5)C6CC6)c(F)c2 | | InChi: | InChI=1S/C26H28FN7O3S/c1-17-25(29-23-7-6-21(13-22(23)27)38(36,37)32-11-9-31(2)10-12-32)30-24-8-3-18(15-33(24)26(17)35)19-14-28-34(16-19)20-4-5-20/h3,6-8,13-16,20,29H,4-5,9-12H2,1-2H3 | | 定義日: | 2023-04-26 | | 最終更新日: | 2024-04-26 | | 公開日: | 2024-05-01 | | 識別子（ID）: | 7-(1-cyclopropylpyrazol-4-yl)-2-[[2-fluoranyl-4-(4-methylpiperazin-1-yl)sulfonyl-phenyl]amino]-3-methyl-pyrido[1,2-a]pyrimidin-4-one |
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