小分子和化合物库
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烟曲霉素CAS号 : 23110-15-8 Compound CID : 6917655分子式: C26H34O7 分子量: 458.54IUPAC Name: (2E,4E,6E,8E)-10-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acidSMILES: CC(=CCC1C(O1)(C)C2C(C(CCC23CO3)OC(=O)C=CC=CC=CC=CC(=O)O)OC)CInChIKey: NGGMYCMLYOUNGM-CSDLUJIJSA-NInChI: InChI=1S/C26H34O7/c1-18(2)13-14-20-25(3,33-20)24-23(30-4)19(15-16-26(24)17-31-26)32-22(29)12-10-8-6-5-7-9-11-21(27)28/h5-13,19-20,23-24H,14-17H2,1-4H3,(H,27,28)/b7-5+,8-6+,11-9+,12-10+/t19-,20-,23-,24-,25+,26+/m1/s1
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胡椒碱分子式: C17H19NO3 分子量: 285.37IUPAC Name: (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-oneSMILES: C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3InChIKey: MXXWOMGUGJBKIW-YPCIICBESA-NInChI: InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
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Linoleylethanolamide,失活的类似物CAS号 : 68171-52-8 Compound CID : 5283446分子式: C20H37NO2 分子量: 323.51IUPAC Name: (9Z,12Z)-N-(2-hydroxyethyl)octadeca-9,12-dienamideSMILES: CCCCCC=CCC=CCCCCCCCC(=O)NCCOInChIKey: KQXDGUVSAAQARU-HZJYTTRNSA-NInChI: InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)/b7-6-,10-9-
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A 784168,TRPV1拮抗剂CAS号 : 824982-41-4 Compound CID : 11420211分子式: C19H15F6N3O3S 分子量: 479.40IUPAC Name: 1-[3-(trifluoromethyl)pyridin-2-yl]-N-[4-(trifluoromethylsulfonyl)phenyl]-3,6-dihydro-2H-pyridine-4-carboxamideSMILES: C1CN(CC=C1C(=O)NC2=CC=C(C=C2)S(=O)(=O)C(F)(F)F)C3=C(C=CC=N3)C(F)(F)FInChIKey: SDUAWRFBHRAFBM-UHFFFAOYSA-NInChI: InChI=1S/C19H15F6N3O3S/c20-18(21,22)15-2-1-9-26-16(15)28-10-7-12(8-11-28)17(29)27-13-3-5-14(6-4-13)32(30,31)19(23,24)25/h1-7,9H,8,10-11H2,(H,27,29)
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TNP 470CAS号 : 129298-91-5 Compound CID : 369976分子式: C19H28CINO6 分子量: 401.88IUPAC Name: [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamateSMILES: CC(=CCC1C(O1)(C)C2C(C(CCC23CO3)OC(=O)NC(=O)CCl)OC)CInChIKey: MSHZHSPISPJWHW-PVDLLORBSA-NInChI: InChI=1S/C19H28ClNO6/c1-11(2)5-6-13-18(3,27-13)16-15(24-4)12(7-8-19(16)10-25-19)26-17(23)21-14(22)9-20/h5,12-13,15-16H,6-10H2,1-4H3,(H,21,22,23)/t12-,13-,15-,16-,18+,19+/m1/s1
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AMG-517CAS号 : 659730-32-2(DMSO)分子式: C20H13F3N4O2S 分子量: 430.4SMILES: CC(=O)NC1=NC2=C(S1)C=CC=C2OC3=CC(=NC=N3)C4=CC=C(C=C4)C(F)(F)F
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SB705498CAS号 : 501951-42-4(DMSO)分子式: C17H16BrF3N4O 分子量: 429.23SMILES: FC(F)(F)C1=CN=C(C=C1)N2CCC(C2)NC(=O)NC3=CC=CC=C3Br
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胡椒碱CAS号 : 94-62-2(DMSO)分子式: C17H19NO3 分子量: 285.34SMILES: O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N3CCCCC3
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MDR-652CAS号 : 1933528-96-1 Compound CID : 121364823分子式: C22H23ClFN3O2S 分子量: 447.95IUPAC Name: 1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]ureaSMILES: CC(C)(C)C1=NC(=C(S1)CNC(=O)NC2=CC(=C(C=C2)CO)F)C3=CC(=CC=C3)ClInChIKey: HKMPJRGWSUCANB-UHFFFAOYSA-NInChI: InChI=1S/C22H23ClFN3O2S/c1-22(2,3)20-27-19(13-5-4-6-15(23)9-13)18(30-20)11-25-21(29)26-16-8-7-14(12-28)17(24)10-16/h4-10,28H,11-12H2,1-3H3,(H2,25,26,29)
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氢化胡椒碱CAS号 : 23434-88-0 Compound CID : 581676分子式: C17H23NO3 分子量: 289.37IUPAC Name: 5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpentan-1-oneSMILES: C1CCN(CC1)C(=O)CCCCC2=CC3=C(C=C2)OCO3InChIKey: APZYKUZPJCQGPP-UHFFFAOYSA-NInChI: InChI=1S/C17H23NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h8-9,12H,1-7,10-11,13H2
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