小分子和化合物库
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塞马西尼CAS号: 204005-46-9分子式: C15H14N2O 分子量: 238.28IUPAC Name: (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-oneSMILES: CC1=CC(=C(N1)C=C2C3=CC=CC=C3NC2=O)CInChIKey: WUWDLXZGHZSWQZ-WQLSENKSSA-NInChI: 1S/C15H14N2O/c1-9-7-10(2)16-14(9)8-12-11-5-3-4-6-13(11)17-15(12)18/h3-8,16H,1-2H3,(H,17,18)/b12-8-
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Safinamide甲磺酸盐CAS号: 202825-46-5 Compound CID : 3038502分子式: C17H19FN2O2·CH4O3S 分子量: 398.45IUPAC Name: (2S)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]propanamide;methanesulfonic acidSMILES: CC(C(=O)N)NCC1=CC=C(C=C1)OCC2=CC(=CC=C2)F.CS(=O)(=O)OInChIKey: YKOCHIUQOBQIAC-YDALLXLXSA-NInChI: 1S/C17H19FN2O2.CH4O3S/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14;1-5(2,3)4/h2-9,12,20H,10-11H2,1H3,(H2,19,21);1H3,(H,2,3,4)/t12-;/m0./s1
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3,5,7,8-四氢-2-甲基-4H-硫代吡喃并[4,3-D]嘧啶-4-酮CAS号: 284028-90-6 Compound CID : 135522417分子式: C8H10N2OS 分子量: 182.24IUPAC Name: 2-methyl-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-oneSMILES: CC1=NC2=C(CSCC2)C(=O)N1InChIKey: HRYKZAKEAVZGJD-UHFFFAOYSA-NInChI: 1S/C8H10N2OS/c1-5-9-7-2-3-12-4-6(7)8(11)10-5/h2-4H2,1H3,(H,9,10,11)
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盐酸特拉唑嗪CAS号: 63074-08-8 Compound CID : 44383分子式: C19H25N5O4 · HCl 分子量: 423.89IUPAC Name: [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone;hydrochlorideSMILES: COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4CCCO4)N)OC.ClInChIKey: IWSWDOUXSCRCKW-UHFFFAOYSA-NInChI: 1S/C19H25N5O4.ClH/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14;/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22);1H
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银锻苷CAS号: 20316-62-5 Compound CID : 5320686分子式: C30H26O13 分子量: 594.52IUPAC Name: [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoateSMILES: C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)OInChIKey: DVGGLGXQSFURLP-VWMSDXGPSA-NInChI: See more
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URB602,MGL的抑制剂CAS号: 565460-15-3 Compound CID : 10979337分子式: C19H21NO2 分子量: 295.38IUPAC Name: cyclohexyl N-(3-phenylphenyl)carbamateSMILES: C1CCC(CC1)OC(=O)NC2=CC=CC(=C2)C3=CC=CC=C3InChIKey: HHVUFQYJOSFTEH-UHFFFAOYSA-NInChI: 1S/C19H21NO2/c21-19(22-18-12-5-2-6-13-18)20-17-11-7-10-16(14-17)15-8-3-1-4-9-15/h1,3-4,7-11,14,18H,2,5-6,12-13H2,(H,20,21)
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文多灵分子式: C25H32N2O6 分子量: 456.53IUPAC Name: methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylateSMILES: CCC12C=CCN3C1C4(CC3)C(C(C2OC(=O)C)(C(=O)OC)O)N(C5=C4C=CC(=C5)OC)CInChIKey: CXBGOBGJHGGWIE-ACSXSLCXSA-NInChI: 1S/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/t19-,20+,21+,23+,24+,25-/m0/s1
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酒石酸长春瑞滨CAS号: 125317-39-7分子式: C45H54N4O8·2C4H6O6·xH2O 分子量: 1079.11(dry basis)IUPAC Name: See moreSMILES: CCC1=CC2CC(C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC.C(C(C(=O)O)O)(C(=O)O)O.C(C(C(=O)O)O)(C(=O)O)OInChIKey: CILBMBUYJCWATM-LNLXBTRNSA-NInChI: See more
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唑来膦酸单水合物CAS号: 165800-06-6 EC号: 641-365-1分子式: C5H10N2O7P2·H2O 分子量: 290.11IUPAC Name: (1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid;hydrateSMILES: C1=CN(C=N1)CC(O)(P(=O)(O)O)P(=O)(O)O.OInChIKey: FUXFIVRTGHOMSO-UHFFFAOYSA-NInChI: 1S/C5H10N2O7P2.H2O/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7;/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14);1H2
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比卡鲁胺CAS号: 90357-06-5 EC号: MFCD00869971分子式: C18H14F4N2O4S 分子量: 430.37IUPAC Name: N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamideSMILES: CC(CS(=O)(=O)C1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)OInChIKey: LKJPYSCBVHEWIU-UHFFFAOYSA-NInChI: 1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)
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盐酸阿洛司琼CAS号: 122852-69-1分子式: C17H19ClN4O 分子量: 330.81IUPAC Name: 5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-one;hydrochlorideSMILES: CC1=C(N=CN1)CN2CCC3=C(C2=O)C4=CC=CC=C4N3C.ClInChIKey: FNYQZOVOVDSGJH-UHFFFAOYSA-NInChI: 1S/C17H18N4O.ClH/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2;/h3-6,10H,7-9H2,1-2H3,(H,18,19);1H
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JJKK 048,DNA烷基化剂CAS号: 3543-75-7分子式: C16H21Cl2N3O2·HCl 分子量: 394.72IUPAC Name: 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid;hydrochlorideSMILES: CN1C2=C(C=C(C=C2)N(CCCl)CCCl)N=C1CCCC(=O)O.ClInChIKey: ZHSKUOZOLHMKEA-UHFFFAOYSA-NInChI: 1S/C16H21Cl2N3O2.ClH/c1-20-14-6-5-12(21(9-7-17)10-8-18)11-13(14)19-15(20)3-2-4-16(22)23;/h5-6,11H,2-4,7-10H2,1H3,(H,22,23);1H
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