小分子和化合物库
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R-7128,核苷 HCV NS5B polymerase 抑制剂CAS号: 940908-79-2 Compound CID : 16122663分子式: C18H26FN3O6 分子量: 399.41IUPAC Name: [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoateSMILES: CC(C)C(=O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)(C)F)OC(=O)C(C)CInChIKey: MLESJYFEMSJZLZ-MAAOGQSESA-NInChI: 1S/C18H26FN3O6/c1-9(2)14(23)26-8-11-13(28-15(24)10(3)4)18(5,19)16(27-11)22-7-6-12(20)21-17(22)25/h6-7,9-11,13,16H,8H2,1-5H3,(H2,20,21,25)/t11-,13-,16-,18-/m1/s1
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雷洛昔芬盐酸盐CAS号: 82640-04-8 Compound CID : 54900分子式: C28H27NO4S·HCl 分子量: 510.04IUPAC Name: [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;hydrochlorideSMILES: C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O.ClInChIKey: BKXVVCILCIUCLG-UHFFFAOYSA-NInChI: 1S/C28H27NO4S.ClH/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29;/h4-13,18,30-31H,1-3,14-17H2;1H
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RGFP966,HDAC3抑制剂CAS号: 1396841-57-8 Compound CID : 56650312分子式: C21H19FN4O 分子量: 362.4IUPAC Name: (E)-N-(2-amino-4-fluorophenyl)-3-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]prop-2-enamideSMILES: C1=CC=C(C=C1)C=CCN2C=C(C=N2)C=CC(=O)NC3=C(C=C(C=C3)F)NInChIKey: BLVQHYHDYFTPDV-VCABWLAWSA-NInChI: 1S/C21H19FN4O/c22-18-9-10-20(19(23)13-18)25-21(27)11-8-17-14-24-26(15-17)12-4-7-16-5-2-1-3-6-16/h1-11,13-15H,12,23H2,(H,25,27)/b7-4+,11-8+
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(R)-萝卜硫烷CAS号: 142825-10-3分子式: C6H11NOS2 分子量: 177.29IUPAC Name: 1-isothiocyanato-4-[(R)-methylsulfinyl]butaneSMILES: CS(=O)CCCCN=C=SInChIKey: SUVMJBTUFCVSAD-SNVBAGLBSA-NInChI: 1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3/t10-/m1/s1
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2-羟基布洛芬CAS号: 51146-55-5 Compound CID : 10443535分子式: C13H18O3 分子量: 222.28IUPAC Name: 2-[4-(2-hydroxy-2-methylpropyl)phenyl]propanoic acidSMILES: CC(C1=CC=C(C=C1)CC(C)(C)O)C(=O)OInChIKey: UJHKVYPPCJBOSG-UHFFFAOYSA-NInChI: 1S/C13H18O3/c1-9(12(14)15)11-6-4-10(5-7-11)8-13(2,3)16/h4-7,9,16H,8H2,1-3H3,(H,14,15)
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牛磺脱氧胆酸二水合物CAS号: 117609-50-4 Compound CID : 71306862分子式: C26H49NO8S 分子量: 535.7IUPAC Name: See moreSMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C.O.OInChIKey: BNXLUNVCHFIPFY-GUBAPICVSA-NInChI: See more
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十八烷基三甲基溴化铵分子式: C21H46BrN 分子量: 392.51IUPAC Name: trimethyl(octadecyl)azanium;bromideSMILES: CCCCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-]InChIKey: SZEMGTQCPRNXEG-UHFFFAOYSA-MInChI: 1S/C21H46N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;/h5-21H2,1-4H3;1H/q+1;/p-1
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磺胺嘧啶钠盐(SD-Na)分子式: C10H9N4NaO2S 分子量: 272.26IUPAC Name: sodium;(4-aminophenyl)sulfonyl-pyrimidin-2-ylazanideSMILES: C1=CN=C(N=C1)[N-]S(=O)(=O)C2=CC=C(C=C2)N.[Na+]InChIKey: JLDCNMJPBBKAHH-UHFFFAOYSA-NInChI: 1S/C10H9N4O2S.Na/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10;/h1-7H,11H2;/q-1;+1
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(-)-东莨菪碱 氢溴酸盐 三水合物分子式: C17H21NO4·HBr·3H2O 分子量: 438.31IUPAC Name: [(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate;trihydrate;hydrobromideSMILES: CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4.O.O.O.BrInChIKey: LACQPOBCQQPVIT-CQPQIMGBSA-NInChI: 1S/C17H21NO4.BrH.3H2O/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10;;;;/h2-6,11-16,19H,7-9H2,1H3;1H;3*1H2/t11?,12-,13-,14+,15-,16+;;;;/m1..../s1
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丹参酮IIA磺酸钠CAS号: 69659-80-9分子式: C19H17O6S · Na 分子量: 396.39IUPAC Name: sodium;1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-sulfonateSMILES: CC1=C(OC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C)S(=O)(=O)[O-].[Na+]InChIKey: AZEZEAABTDXEHR-UHFFFAOYSA-MInChI: 1S/C19H18O6S.Na/c1-9-13-15(20)16(21)14-10-5-4-8-19(2,3)12(10)7-6-11(14)17(13)25-18(9)26(22,23)24;/h6-7H,4-5,8H2,1-3H3,(H,22,23,24);/q;+1/p-1
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丹参素钠CAS号: 67920-52-9 Compound CID : 23711819分子式: C9H9NaO5 分子量: 220.15IUPAC Name: sodium;3-(3,4-dihydroxyphenyl)-2-hydroxypropanoateSMILES: C1=CC(=C(C=C1CC(C(=O)[O-])O)O)O.[Na+]InChIKey: ZMMKVDBZTXUHFO-UHFFFAOYSA-MInChI: 1S/C9H10O5.Na/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14;/h1-3,8,10-12H,4H2,(H,13,14);/q;+1/p-1
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