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小分子和化合物库
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氟西汀 盐酸盐分子式: C17H18F3NO·HCl 分子量: 345.79IUPAC Name: N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochlorideSMILES: CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F.ClInChIKey: GIYXAJPCNFJEHY-UHFFFAOYSA-NInChI: 1S/C17H18F3NO.ClH/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20;/h2-10,16,21H,11-12H2,1H3;1H
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依托必利盐酸盐CAS号: 122892-31-3 EC号: 602-905-1分子式: C20H26N2O4 ·HCl 分子量: 394.89IUPAC Name: N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,4-dimethoxybenzamide;hydrochlorideSMILES: CN(C)CCOC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C=C2)OC)OC.ClInChIKey: ZTOUXLLIPWWHSR-UHFFFAOYSA-NInChI: 1S/C20H26N2O4.ClH/c1-22(2)11-12-26-17-8-5-15(6-9-17)14-21-20(23)16-7-10-18(24-3)19(13-16)25-4;/h5-10,13H,11-12,14H2,1-4H3,(H,21,23);1H
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马来酸伊索拉定CAS号: 84504-69-8 Compound CID : 5282435分子式: C9H7Cl2N5·C4H4O4 分子量: 372.16IUPAC Name: (Z)-but-2-enedioic acid;6-(2,5-dichlorophenyl)-1,3,5-triazine-2,4-diamineSMILES: C1=CC(=C(C=C1Cl)C2=NC(=NC(=N2)N)N)Cl.C(=CC(=O)O)C(=O)OInChIKey: PJLVTVAIERNDEQ-BTJKTKAUSA-NInChI: 1S/C9H7Cl2N5.C4H4O4/c10-4-1-2-6(11)5(3-4)7-14-8(12)16-9(13)15-7;5-3(6)1-2-4(7)8/h1-3H,(H4,12,13,14,15,16);1-2H,(H,5,6)(H,7,8)/b;2-1-
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异去甲槟榔次碱盐酸盐CAS号: 68547-97-7分子式: C6H9NO2 · HCl 分子量: 163.6IUPAC Name: 1,2,3,6-tetrahydropyridine-4-carboxylic acid;hydrochlorideSMILES: C1CNCC=C1C(=O)O.ClInChIKey: SUWREQRNTXCCBL-UHFFFAOYSA-NInChI: 1S/C6H9NO2.ClH/c8-6(9)5-1-3-7-4-2-5;/h1,7H,2-4H2,(H,8,9);1H
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iCRT-14,β-catenin/Tcf抑制剂CAS号: 677331-12-3分子式: C21H17N3O2S 分子量: 375.44IUPAC Name: (5Z)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dioneSMILES: CC1=CC(=C(N1C2=CN=CC=C2)C)C=C3C(=O)N(C(=O)S3)C4=CC=CC=C4InChIKey: NCSHZXNGQYSKLR-UNOMPAQXSA-NInChI: 1S/C21H17N3O2S/c1-14-11-16(15(2)23(14)18-9-6-10-22-13-18)12-19-20(25)24(21(26)27-19)17-7-4-3-5-8-17/h3-13H,1-2H3/b19-12-
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Kartogenin,促进人间充质干细胞向软骨细胞的分化CAS号: 4727-31-5分子式: C20H15NO3 分子量: 317.34IUPAC Name: 2-[(4-phenylphenyl)carbamoyl]benzoic acidSMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)NC(=O)C3=CC=CC=C3C(=O)OInChIKey: SLUINPGXGFUMLL-UHFFFAOYSA-NInChI: 1S/C20H15NO3/c22-19(17-8-4-5-9-18(17)20(23)24)21-16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-13H,(H,21,22)(H,23,24)
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盐酸石蒜碱CAS号: 2188-68-3分子式: C16H18ClNO4·HCl 分子量: 323.77IUPAC Name: (1S,17S,18S,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraene-17,18-diol;hydrochlorideSMILES: C1CN2CC3=CC4=C(C=C3C5C2C1=CC(C5O)O)OCO4.ClInChIKey: VUVNTYCHKZBOMV-NVJKKXITSA-NInChI: 1S/C16H17NO4.ClH/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19;/h3-5,11,14-16,18-19H,1-2,6-7H2;1H/t11-,14-,15+,16+;/m0./s1
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阿齐沙坦CAS号: 147403-03-0分子式: C25H20N4O5 分子量: 456.45IUPAC Name: 2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acidSMILES: CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NOC(=O)N5)C(=O)OInChIKey: KGSXMPPBFPAXLY-UHFFFAOYSA-NInChI: 1S/C25H20N4O5/c1-2-33-24-26-20-9-5-8-19(23(30)31)21(20)29(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-27-25(32)34-28-22/h3-13H,2,14H2,1H3,(H,30,31)(H,27,28,32)
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阿伐斯汀CAS号: 87848-99-5分子式: C22H24N2O2 分子量: 348.45IUPAC Name: (E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridin-2-yl]prop-2-enoic acidSMILES: CC1=CC=C(C=C1)C(=CCN2CCCC2)C3=CC=CC(=N3)C=CC(=O)OInChIKey: PWACSDKDOHSSQD-IUTFFREVSA-NInChI: 1S/C22H24N2O2/c1-17-7-9-18(10-8-17)20(13-16-24-14-2-3-15-24)21-6-4-5-19(23-21)11-12-22(25)26/h4-13H,2-3,14-16H2,1H3,(H,25,26)/b12-11+,20-13+
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醋氯芬酸CAS号: 89796-99-6分子式: C16H13Cl2NO4 分子量: 354.18IUPAC Name: 2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acidSMILES: C1=CC=C(C(=C1)CC(=O)OCC(=O)O)NC2=C(C=CC=C2Cl)ClInChIKey: MNIPYSSQXLZQLJ-UHFFFAOYSA-NInChI: 1S/C16H13Cl2NO4/c17-11-5-3-6-12(18)16(11)19-13-7-2-1-4-10(13)8-15(22)23-9-14(20)21/h1-7,19H,8-9H2,(H,20,21)
