小分子和化合物库
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甲基多巴肼一水合物CAS号: 38821-49-7分子式: C10H14N2O4·H2O 分子量: 244.25IUPAC Name: (2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid;hydrateSMILES: CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)NN.OInChIKey: QTAOMKOIBXZKND-PPHPATTJSA-NInChI: 1S/C10H14N2O4.H2O/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6;/h2-4,12-14H,5,11H2,1H3,(H,15,16);1H2/t10-;/m0./s1
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氯尼辛CAS号: 17737-65-4分子式: C13H11ClN2O2 分子量: 262.69IUPAC Name: 2-(3-chloro-2-methylanilino)pyridine-3-carboxylic acidSMILES: CC1=C(C=CC=C1Cl)NC2=C(C=CC=N2)C(=O)OInChIKey: CLOMYZFHNHFSIQ-UHFFFAOYSA-NInChI: 1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18)
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17-丁酸氢化可的松酯CAS号: 13609-67-1分子式: C25H36O6 分子量: 432.56IUPAC Name: [(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoateSMILES: CCCC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)C(=O)COInChIKey: BMCQMVFGOVHVNG-TUFAYURCSA-NInChI: 1S/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3/t17-,18-,19-,22+,23-,24-,25-/m0/s1
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异丙肌苷CAS号: 36703-88-5 Compound CID : 135449284分子式: C10H12N4O5·3C9H9NO3·3C5H13NO 分子量: 1115.25IUPAC Name: 4-acetamidobenzoic acid;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;1-(dimethylamino)propan-2-olSMILES: CC(CN(C)C)O.CC(CN(C)C)O.CC(CN(C)C)O.CC(=O)NC1=CC=C(C=C1)C(=O)O.CC(=O)NC1=CC=C(C=C1)C(=O)O.CC(=O)NC1=CC=C(C=C1)C(=O)O.C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)OInChIKey: YLDCUKJMEKGGFI-QCSRICIXSA-NInChI: See more
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茚达特罗马来酸盐CAS号: 753498-25-8 Compound CID : 9827599分子式: C24H28N2O3·C4H4O4 分子量: 508.57IUPAC Name: (Z)-but-2-enedioic acid;5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-oneSMILES: CCC1=C(C=C2CC(CC2=C1)NCC(C3=C4C=CC(=O)NC4=C(C=C3)O)O)CC.C(=CC(=O)O)C(=O)OInChIKey: IREJFXIHXRZFER-PCBAQXHCSA-NInChI: See more
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糠酸莫米他松CAS号: 83919-23-7分子式: C27H30Cl2O6 分子量: 521.43IUPAC Name: [(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylateSMILES: CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)CInChIKey: WOFMFGQZHJDGCX-ZULDAHANSA-NInChI: See more
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阿德福韦CAS号: 106941-25-7分子式: C8H12N5O4P 分子量: 273.19IUPAC Name: 2-(6-aminopurin-9-yl)ethoxymethylphosphonic acidSMILES: C1=NC(=C2C(=N1)N(C=N2)CCOCP(=O)(O)O)NInChIKey: SUPKOOSCJHTBAH-UHFFFAOYSA-NInChI: 1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)
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A-68930 盐酸盐CAS号: 130465-39-3分子式: C16H17NO3·HCl 分子量: 307.77IUPAC Name: (1R,3S)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol;hydrochlorideSMILES: C1C(OC(C2=C1C(=C(C=C2)O)O)CN)C3=CC=CC=C3.ClInChIKey: PQPGUUQPTSMLKU-YYLIZZNMSA-NInChI: 1S/C16H17NO3.ClH/c17-9-15-11-6-7-13(18)16(19)12(11)8-14(20-15)10-4-2-1-3-5-10;/h1-7,14-15,18-19H,8-9,17H2;1H/t14-,15-;/m0./s1
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AA92593,OPN4 (melanopsin) 拮抗剂CAS号: 457961-34-1分子式: C13H19NO3S 分子量: 269.36IUPAC Name: 1-(4-methoxy-3-methylphenyl)sulfonylpiperidineSMILES: CC1=C(C=CC(=C1)S(=O)(=O)N2CCCCC2)OCInChIKey: HDTKLZINZGEPFG-UHFFFAOYSA-NInChI: 1S/C13H19NO3S/c1-11-10-12(6-7-13(11)17-2)18(15,16)14-8-4-3-5-9-14/h6-7,10H,3-5,8-9H2,1-2H3
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