小分子和化合物库
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帕潘立酮棕榈酸酯CAS号: 199739-10-1分子式: C39H57FN4O4 分子量: 664.89IUPAC Name: [3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] hexadecanoateSMILES: CCCCCCCCCCCCCCCC(=O)OC1CCCN2C1=NC(=C(C2=O)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F)CInChIKey: VOMKSBFLAZZBOW-UHFFFAOYSA-NInChI: See more
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乙酰丙酮钬CAS号: 14589-33-4分子式: C15H21HoO6 分子量: 462.26IUPAC Name: holmium(3+);(Z)-4-oxopent-2-en-2-olateSMILES: [Ho+3].CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=OInChIKey: JJGITOYYEXAZGV-LNTINUHCSA-KInChI: 1S/3C5H8O2.Ho/c3*1-4(6)3-5(2)7;/h3*3,6H,1-2H3;/q;;;+3/p-3/b3*4-3-;
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羟苯基丙酰胺苯甲酸CAS号: 697235-49-7分子式: C16H15NO4 分子量: 285.295IUPAC Name: 2-[3-(4-hydroxyphenyl)propanoylamino]benzoic acidSMILES: C1=CC=C(C(=C1)C(=O)O)NC(=O)CCC2=CC=C(C=C2)OInChIKey: DLFOKZQWYFNKCL-UHFFFAOYSA-NInChI: 1S/C16H15NO4/c18-12-8-5-11(6-9-12)7-10-15(19)17-14-4-2-1-3-13(14)16(20)21/h1-6,8-9,18H,7,10H2,(H,17,19)(H,20,21)
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55 2-苄基六氢环戊基[c]吡咯-3a(1H)-羧酸甲酯CAS号: 885958-43-0分子式: C16H21NO2 分子量: 259.35IUPAC Name: methyl 2-benzyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylateSMILES: COC(=O)C12CCCC1CN(C2)CC3=CC=CC=C3InChIKey: DFKYQTUJTMSPII-UHFFFAOYSA-NInChI: 1S/C16H21NO2/c1-19-15(18)16-9-5-8-14(16)11-17(12-16)10-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3
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羟基频哪酮视黄酸酯CAS号: 893412-73-2分子式: C26H38O3 分子量: 398.6IUPAC Name: (3,3-dimethyl-2-oxobutyl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoateSMILES: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)OCC(=O)C(C)(C)C)C)CInChIKey: XLPLFRLIWKRQFT-XUJYDZMUSA-NInChI: 1S/C26H38O3/c1-19(14-15-22-21(3)13-10-16-26(22,7)8)11-9-12-20(2)17-24(28)29-18-23(27)25(4,5)6/h9,11-12,14-15,17H,10,13,16,18H2,1-8H3/b12-9+,15-14+,19-11+,20-17+
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11-二氯-22-双(4-氯苯基)乙烯CAS号: 94142-97-9分子式: C10H14O3 分子量: 182.219IUPAC Name: 2-acetyl-3-hydroxy-5,5-dimethylcyclohex-2-en-1-oneSMILES: CC(=O)C1=C(CC(CC1=O)(C)C)OInChIKey: DIJDAMFZOHSRID-UHFFFAOYSA-NInChI: 1S/C10H14O3/c1-6(11)9-7(12)4-10(2,3)5-8(9)13/h12H,4-5H2,1-3H3
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10-(2-联苯基)-9-蒽硼酸频哪醇酯CAS号: 1184301-61-8分子式: C32H29BO3 分子量: 456.38IUPAC Name: 4,4,5,5-tetramethyl-2-[10-(2-phenylphenyl)anthracen-9-yl]-1,3,2-dioxaborolaneSMILES: B1(OC(C(O1)(C)C)(C)C)C2=C3C=CC=CC3=C(C4=CC=CC=C24)C5=CC=CC=C5C6=CC=CC=C6InChIKey: GWUWBTXJLPINIT-UHFFFAOYSA-NInChI: 1S/C32H29BO2/c1-31(2)32(3,4)35-33(34-31)30-27-20-12-10-18-25(27)29(26-19-11-13-21-28(26)30)24-17-9-8-16-23(24)22-14-6-5-7-15-22/h5-21H,1-4H3
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伊潘立酮代谢物羟基伊潘立酮CAS号: 133454-55-4分子式: C24H29FN2O4 分子量: 428.5IUPAC Name: 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanolSMILES: CC(C1=CC(=C(C=C1)OCCCN2CCC(CC2)C3=NOC4=C3C=CC(=C4)F)OC)OInChIKey: SBKZGLWZGZQVHA-UHFFFAOYSA-NInChI: 1S/C24H29FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-17,28H,3,8-13H2,1-2H3
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ITE,内源性芳烃受体(AhR)激动剂CAS号: 448906-42-1分子式: C14H10N2O3S 分子量: 286.31IUPAC Name: methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylateSMILES: COC(=O)C1=CSC(=N1)C(=O)C2=CNC3=CC=CC=C32InChIKey: KDDXOGDIPZSCTM-UHFFFAOYSA-NInChI: 1S/C14H10N2O3S/c1-19-14(18)11-7-20-13(16-11)12(17)9-6-15-10-5-3-2-4-8(9)10/h2-7,15H,1H3
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异麦芽酮糖醇CAS号: 64519-82-0分子式: C12H24O11 分子量: 344.31IUPAC Name: (3R,4R,5R)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentolSMILES: C(C1C(C(C(C(O1)OCC(C(C(C(CO)O)O)O)O)O)O)O)OInChIKey: SERLAGPUMNYUCK-BLEZHGCXSA-NInChI: 1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1
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异恶唑 9 (ISX-9)CAS号: 832115-62-5分子式: C11H10N2O2S 分子量: 234.27IUPAC Name: N-cyclopropyl-5-thiophen-2-yl-1,2-oxazole-3-carboxamideSMILES: C1CC1NC(=O)C2=NOC(=C2)C3=CC=CS3InChIKey: SYENTKHGMVKGAQ-UHFFFAOYSA-NInChI: 1S/C11H10N2O2S/c14-11(12-7-3-4-7)8-6-9(15-13-8)10-2-1-5-16-10/h1-2,5-7H,3-4H2,(H,12,14)
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酒石酸锂CAS号: 30903-88-9分子式: C4H4Li2O6 分子量: 161.95IUPAC Name: dilithium;(2R,3R)-2,3-dihydroxybutanedioateSMILES: [Li+].[Li+].C(C(C(=O)[O-])O)(C(=O)[O-])OInChIKey: JCCYXJAEFHYHPP-OLXYHTOASA-LInChI: 1S/C4H6O6.2Li/c5-1(3(7)8)2(6)4(9)10;;/h1-2,5-6H,(H,7,8)(H,9,10);;/q;2*+1/p-2/t1-,2-;;/m1../s1
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