小分子和化合物库
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纤细薯蓣皂苷CAS号: 19083-00-2分子式: C45H72O17 分子量: 885.04IUPAC Name: See moreSMILES: CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1InChIKey: YQEMAEKYNNOCBY-IEMDQPGHSA-NInChI: See more
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2-羟基-4-氨基-5-羟甲基嘧啶 (5hmC)CAS号: 1123-95-1分子式: C5H7N3O2 分子量: 141.13IUPAC Name: 6-amino-5-(hydroxymethyl)-1H-pyrimidin-2-oneSMILES: C1=NC(=O)NC(=C1CO)NInChIKey: RYVNIFSIEDRLSJ-UHFFFAOYSA-NInChI: 1S/C5H7N3O2/c6-4-3(2-9)1-7-5(10)8-4/h1,9H,2H2,(H3,6,7,8,10)
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4-甲基苯磺酸2-(2-羟乙氧基)乙酯CAS号: 118591-58-5分子式: C11H16O5S 分子量: 260.31IUPAC Name: 2-(2-hydroxyethoxy)ethyl 4-methylbenzenesulfonateSMILES: CC1=CC=C(C=C1)S(=O)(=O)OCCOCCOInChIKey: KLDLLRZCWYKJBD-UHFFFAOYSA-NInChI: 1S/C11H16O5S/c1-10-2-4-11(5-3-10)17(13,14)16-9-8-15-7-6-12/h2-5,12H,6-9H2,1H3
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66 六氢环戊甲基[c]吡咯-3a(1H)-羧酸盐酸盐CAS号: 1372548-30-5分子式: C9H16ClNO2 分子量: 205.68IUPAC Name: methyl 2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3a-carboxylateSMILES: COC(=O)C12CCCC1CNC2InChIKey: HFQYLMMYIGSJBU-UHFFFAOYSA-NInChI: 1S/C9H15NO2/c1-12-8(11)9-4-2-3-7(9)5-10-6-9/h7,10H,2-6H2,1H3
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HJC0152,STAT3 的抑制剂CAS号: 1420290-99-8 Compound CID : 71719978分子式: C15H14Cl3N3O4 分子量: 406.64IUPAC Name: 2-(2-aminoethoxy)-5-chloro-N-(2-chloro-4-nitrophenyl)benzamide;hydrochlorideSMILES: C1=CC(=C(C=C1[N+](=O)[O-])Cl)NC(=O)C2=C(C=CC(=C2)Cl)OCCN.ClInChIKey: XRZHLOYBZOONSZ-UHFFFAOYSA-NInChI: 1S/C15H13Cl2N3O4.ClH/c16-9-1-4-14(24-6-5-18)11(7-9)15(21)19-13-3-2-10(20(22)23)8-12(13)17;/h1-4,7-8H,5-6,18H2,(H,19,21);1H
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4,7-二溴-1H-苯并咪唑CAS号: 148185-66-4分子式: C7H4Br2N2 分子量: 275.928IUPAC Name: 4,7-dibromo-1H-benzimidazoleSMILES: C1=CC(=C2C(=C1Br)NC=N2)BrInChIKey: ZGLGYSCEKIFGMB-UHFFFAOYSA-NInChI: 1S/C7H4Br2N2/c8-4-1-2-5(9)7-6(4)10-3-11-7/h1-3H,(H,10,11)
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血卟啉单甲醚CAS号: 148471-91-4 Compound CID : 11570804分子式: C35H40N4O6 分子量: 612.72IUPAC Name: 3-[18-(2-carboxyethyl)-8-(1-hydroxyethyl)-13-(1-methoxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acidSMILES: CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)O)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)OCInChIKey: NDYWLKUTUDKOAS-UHFFFAOYSA-NInChI: See more
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4-肼基嘧啶CAS号: 22930-71-8分子式: C4H6N4 分子量: 110IUPAC Name: pyrimidin-4-ylhydrazineSMILES: C1=CN=CN=C1NNInChIKey: QIEQDFYXVYQLLU-UHFFFAOYSA-NInChI: 1S/C4H6N4/c5-8-4-1-2-6-3-7-4/h1-3H,5H2,(H,6,7,8)
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热敏绿CAS号: 29512-46-7分子式: C30H26N2O3 分子量: 462.539IUPAC Name: 2'-anilino-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-oneSMILES: CCN(CC)C1=CC2=C(C=C1)C3(C4=CC=CC=C4C(=O)O3)C5=C(O2)C=CC(=C5)NC6=CC=CC=C6InChIKey: SVTBGPICDZDBFU-UHFFFAOYSA-NInChI: 1S/C30H26N2O3/c1-3-32(4-2)22-15-16-25-28(19-22)34-27-17-14-21(31-20-10-6-5-7-11-20)18-26(27)30(25)24-13-9-8-12-23(24)29(33)35-30/h5-19,31H,3-4H2,1-2H3
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1-乙基-1H-吡唑-4-甲醛CAS号: 304903-10-4分子式: C6H8N2O 分子量: 124.14IUPAC Name: 1-ethylpyrazole-4-carbaldehydeSMILES: CCN1C=C(C=N1)C=OInChIKey: UMSDESWKSPAALM-UHFFFAOYSA-NInChI: 1S/C6H8N2O/c1-2-8-4-6(5-9)3-7-8/h3-5H,2H2,1H3
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N-Fmoc-乙二胺盐酸盐CAS号: 391624-46-7分子式: C17H19ClN2O2 分子量: 318.8IUPAC Name: 9H-fluoren-9-ylmethyl N-(2-aminoethyl)carbamate;hydrochlorideSMILES: C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NCCN.ClInChIKey: UURYASDYOGIDRX-UHFFFAOYSA-NInChI: 1S/C17H18N2O2.ClH/c18-9-10-19-17(20)21-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16;/h1-8,16H,9-11,18H2,(H,19,20);1H
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5-羟基马鞭草苷CAS号: 50816-24-5分子式: C17H24O11 分子量: 404.37IUPAC Name: methyl (1S,4aR,7S,7aR)-4a-hydroxy-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylateSMILES: CC1CC(=O)C2(C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)OInChIKey: PRZVXHGUJJPSME-CZMSZWGTSA-NInChI: 1S/C17H24O11/c1-6-3-9(19)17(24)7(14(23)25-2)5-26-15(10(6)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5-6,8,10-13,15-16,18,20-22,24H,3-4H2,1-2H3/t6-,8+,10-,11+,12-,13+,15-,16-,17+/m0/s1
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