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小分子和化合物库
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IMD 0354,IKKβ抑制剂分子式: C15H8ClF6NO2 分子量: 383.67IUPAC Name: N-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-2-hydroxybenzamideSMILES: C1=CC(=C(C=C1Cl)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)OInChIKey: CHILCFMQWMQVAL-UHFFFAOYSA-NInChI: InChI=1S/C15H8ClF6NO2/c16-9-1-2-12(24)11(6-9)13(25)23-10-4-7(14(17,18)19)3-8(5-10)15(20,21)22/h1-6,24H,(H,23,25)
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UCB 35625,CCR1和CCR3拮抗剂CAS号 : 202796-42-7 Compound CID : 6918496分子式: C30H37Cl2IN2O2 分子量: 655.44IUPAC Name: 2,7-dichloro-N-[1-[[(1E)-cycloocten-1-yl]methyl]-1-ethylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide;iodideSMILES: CC[N+]1(CCC(CC1)NC(=O)C2C3=C(C=CC(=C3)Cl)OC4=C2C=C(C=C4)Cl)CC5=CCCCCCC5.[I-]InChIKey: FOAFBMYSXIGAOX-LQGGPMKRSA-NInChI: InChI=1S/C30H36Cl2N2O2.HI/c1-2-34(20-21-8-6-4-3-5-7-9-21)16-14-24(15-17-34)33-30(35)29-25-18-22(31)10-12-27(25)36-28-13-11-23(32)19-26(28)29;/h8,10-13,18-19,24,29H,2-7,9,14-17,20H2,1H3;1H/b21-8+;
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J 113863,CCR1趋化因子受体拮抗剂CAS号 : 202796-41-6 Compound CID : 6918496分子式: C30H37Cl2IN2O2 分子量: 655.44IUPAC Name: 2,7-dichloro-N-[1-[[(1E)-cycloocten-1-yl]methyl]-1-ethylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide;iodideSMILES: CC[N+]1(CCC(CC1)NC(=O)C2C3=C(C=CC(=C3)Cl)OC4=C2C=C(C=C4)Cl)CC5=CCCCCCC5.[I-]InChIKey: FOAFBMYSXIGAOX-LQGGPMKRSA-NInChI: InChI=1S/C30H36Cl2N2O2.HI/c1-2-34(20-21-8-6-4-3-5-7-9-21)16-14-24(15-17-34)33-30(35)29-25-18-22(31)10-12-27(25)36-28-13-11-23(32)19-26(28)29;/h8,10-13,18-19,24,29H,2-7,9,14-17,20H2,1H3;1H/b21-8+;
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J 113863CAS号 : 353791-85-2 Compound CID : 6918496分子式: C30H37Cl2IN2O2 分子量: 655.44IUPAC Name: 2,7-dichloro-N-[1-[[(1E)-cycloocten-1-yl]methyl]-1-ethylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide;iodideSMILES: CC[N+]1(CCC(CC1)NC(=O)C2C3=C(C=CC(=C3)Cl)OC4=C2C=C(C=C4)Cl)CC5=CCCCCCC5.[I-]InChIKey: FOAFBMYSXIGAOX-LQGGPMKRSA-NInChI: InChI=1S/C30H36Cl2N2O2.HI/c1-2-34(20-21-8-6-4-3-5-7-9-21)16-14-24(15-17-34)33-30(35)29-25-18-22(31)10-12-27(25)36-28-13-11-23(32)19-26(28)29;/h8,10-13,18-19,24,29H,2-7,9,14-17,20H2,1H3;1H/b21-8+;
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IMD 0354CAS号 : 978-62-1(DMSO)分子式: C15H8ClF6NO2 分子量: 383.67SMILES: OC1=C(C=C(Cl)C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F
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SB 203580（DMSO溶液）CAS号 : 152121-47-6(DMSO)分子式: C21H16FN3OS 分子量: 377.43SMILES: C[S](=O)C1=CC=C(C=C1)C2=NC(=C([NH]2)C3=CC=NC=C3)C4=CC=C(F)C=C4
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A 804598CAS号 : 1125758-85-1 Compound CID : 53325874分子式: C19H17N5 分子量: 315.37IUPAC Name: 1-cyano-2-[(1S)-1-phenylethyl]-3-quinolin-5-ylguanidineSMILES: CC(C1=CC=CC=C1)N=C(NC#N)NC2=CC=CC3=C2C=CC=N3InChIKey: PQYCRDPLPKGSME-AWEZNQCLSA-NInChI: InChI=1S/C19H17N5/c1-14(15-7-3-2-4-8-15)23-19(22-13-20)24-18-11-5-10-17-16(18)9-6-12-21-17/h2-12,14H,1H3,(H2,22,23,24)/t14-/m0/s1
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A-740003CAS号 : 861393-28-4(DMSO) Compound CID : 11351968分子式: C26H30N6O3 分子量: 474.55IUPAC Name: N-[1-[(Z)-[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamideSMILES: CC(C)(C)C(NC(=O)CC1=CC(=C(C=C1)OC)OC)N=C(NC#N)NC2=CC=CC3=C2C=CC=N3InChIKey: PUHSRMSFDASMAE-UHFFFAOYSA-NInChI: InChI=1S/C26H30N6O3/c1-26(2,3)24(31-23(33)15-17-11-12-21(34-4)22(14-17)35-5)32-25(29-16-27)30-20-10-6-9-19-18(20)8-7-13-28-19/h6-14,24H,15H2,1-5H3,(H,31,33)(H2,29,30,32)
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5'-三磷酸腺苷CAS号 : 56-65-5(Water) Compound CID : 5957分子式: C10H16N5O13P3 分子量: 507.18IUPAC Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphateSMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)NInChIKey: ZKHQWZAMYRWXGA-KQYNXXCUSA-NInChI: InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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GW 766994CAS号 : 408303-43-5(DMSO)分子式: C21H24Cl2N4O3 分子量: 451.35SMILES: C1COC(CN1CC2=CC(=C(C=C2)Cl)Cl)CNC(=O)NCC3=CC=C(C=C3)C(=O)N
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2,3-dichloro-N-cyclopropylbenzamideCAS号 : 876937-44-9 Compound CID : 9264858分子式: C10H9Cl2NO 分子量: 230.09IUPAC Name: 2,3-dichloro-N-cyclopropylbenzamideSMILES: C1CC1NC(=O)C2=C(C(=CC=C2)Cl)ClInChIKey: RZPOEUNYNZFFLF-UHFFFAOYSA-NInChI: InChI=1S/C10H9Cl2NO/c11-8-3-1-2-7(9(8)12)10(14)13-6-4-5-6/h1-3,6H,4-5H2,(H,13,14)
