小分子和化合物库
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SC-560,COX-1抑制剂CAS号: 188817-13-2分子式: C17H12ON2ClF3 分子量: 352.74IUPAC Name: 5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazoleSMILES: COC1=CC=C(C=C1)N2C(=CC(=N2)C(F)(F)F)C3=CC=C(C=C3)ClInChIKey: PQUGCKBLVKJMNT-UHFFFAOYSA-NInChI: 1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
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N-(2-(2-甲基-1H-吲哚-3-基)乙基)噻吩-2-甲酰胺(CK-636)CAS号: 442632-72-6分子式: C16H16N2OS 分子量: 284.38IUPAC Name: N-[2-(2-methyl-1H-indol-3-yl)ethyl]thiophene-2-carboxamideSMILES: CC1=C(C2=CC=CC=C2N1)CCNC(=O)C3=CC=CS3InChIKey: ACAKNPKRLPMONU-UHFFFAOYSA-NInChI: 1S/C16H16N2OS/c1-11-12(13-5-2-3-6-14(13)18-11)8-9-17-16(19)15-7-4-10-20-15/h2-7,10,18H,8-9H2,1H3,(H,17,19)
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盐酸度洛西汀CAS号: 136434-34-9分子式: C18H19NOS · HCl 分子量: 333.88IUPAC Name: (3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;hydrochlorideSMILES: CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32.ClInChIKey: BFFSMCNJSOPUAY-LMOVPXPDSA-NInChI: 1S/C18H19NOS.ClH/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16;/h2-10,13,17,19H,11-12H2,1H3;1H/t17-;/m0./s1
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达泊西汀 盐酸盐CAS号: 129938-20-1分子式: C21H23NO.HCl 分子量: 341.87IUPAC Name: (1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;hydrochlorideSMILES: CN(C)C(CCOC1=CC=CC2=CC=CC=C21)C3=CC=CC=C3.ClInChIKey: IHWDIQRWYNMKFM-BDQAORGHSA-NInChI: 1S/C21H23NO.ClH/c1-22(2)20(18-10-4-3-5-11-18)15-16-23-21-14-8-12-17-9-6-7-13-19(17)21;/h3-14,20H,15-16H2,1-2H3;1H/t20-;/m0./s1
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4-[(二苯基甲氧基)甲基] -1-[3-(4-甲氧基苯基)丙基]-哌啶盐酸盐CAS号: 136647-02-4分子式: C29H35NO2HCl 分子量: 466.05IUPAC Name: 4-(benzhydryloxymethyl)-1-[3-(4-methoxyphenyl)propyl]piperidine;hydrochlorideSMILES: COC1=CC=C(C=C1)CCCN2CCC(CC2)COC(C3=CC=CC=C3)C4=CC=CC=C4.ClInChIKey: ZZSQARULZYQMIG-UHFFFAOYSA-NInChI: 1S/C29H35NO2.ClH/c1-31-28-16-14-24(15-17-28)9-8-20-30-21-18-25(19-22-30)23-32-29(26-10-4-2-5-11-26)27-12-6-3-7-13-27;/h2-7,10-17,25,29H,8-9,18-23H2,1H3;1H
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吡咯喹啉醌 (PQQ)CAS号: 72909-34-3分子式: C14H6N2O8 分子量: 330.21IUPAC Name: 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acidSMILES: C1=C(C2=C(C(=O)C(=O)C3=C2NC(=C3)C(=O)O)N=C1C(=O)O)C(=O)OInChIKey: MMXZSJMASHPLLR-UHFFFAOYSA-NInChI: 1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)
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多尼曲坦单盐酸盐CAS号: 170911-68-9分子式: C23H25N5O2 · HCl 分子量: 439.94IUPAC Name: 4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]benzonitrile;hydrochlorideSMILES: C1CN(CCN1C2=CC=C(C=C2)C#N)C(=O)COC3=CC4=C(C=C3)NC=C4CCN.ClInChIKey: ZXENQGQAPOYDOJ-UHFFFAOYSA-NInChI: 1S/C23H25N5O2.ClH/c24-8-7-18-15-26-22-6-5-20(13-21(18)22)30-16-23(29)28-11-9-27(10-12-28)19-3-1-17(14-25)2-4-19;/h1-6,13,15,26H,7-12,16,24H2;1H
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洋蓟素CAS号: 30964-13-7 Compound CID : 5281769分子式: C25H24O12 分子量: 516.45IUPAC Name: (1R,3R,4S,5R)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4,5-dihydroxycyclohexane-1-carboxylic acidSMILES: O[C@@H]1C[C@](C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H]1O)(OC(=O)\C=C\c3ccc(O)c(O)c3)C(O)=OInChIKey: YDDUMTOHNYZQPO-RVXRWRFUSA-NInChI: See more
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二氢细胞松弛素 BCAS号: 39156-67-7 EC号: 254-324-4分子式: C29H39NO5 分子量: 481.62IUPAC Name: (1S,6R,10R,12E,14S,15S,17S,18S,19S)-19-benzyl-6,15-dihydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicos-12-ene-3,21-dioneSMILES: CC1CCCC(CCC(=O)OC23C(C=CC1)C(C(=C)C(C2C(NC3=O)CC4=CC=CC=C4)C)O)OInChIKey: WIULKAASLBZREV-RXPQEOCGSA-NInChI: See more
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3-缩酮CAS号: 5571-36-8分子式: C20H26O3 分子量: 314.43IUPAC Name: (8S,13S,14S)-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-oneSMILES: CC12CC=C3C(C1CCC2=O)CCC4=C3CCC5(C4)OCCO5InChIKey: XUOQKQRMICQUQC-AOIWGVFYSA-NInChI: 1S/C20H26O3/c1-19-8-6-15-14-7-9-20(22-10-11-23-20)12-13(14)2-3-16(15)17(19)4-5-18(19)21/h6,16-17H,2-5,7-12H2,1H3/t16-,17+,19+/m1/s1
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依利罗地CAS号: 119431-25-3分子式: C20H23ClFNO 分子量: 347.85IUPAC Name: 1-(4-chlorophenyl)-2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethanolSMILES: C1CN(CCC1CC2=CC=C(C=C2)F)CC(C3=CC=C(C=C3)Cl)OInChIKey: GGUSQTSTQSHJAH-UHFFFAOYSA-NInChI: 1S/C20H23ClFNO/c21-18-5-3-17(4-6-18)20(24)14-23-11-9-16(10-12-23)13-15-1-7-19(22)8-2-15/h1-8,16,20,24H,9-14H2
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