小分子和化合物库
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利马前列素CAS号: 74397-12-9 Compound CID : 6438378分子式: C22H36O5 分子量: 380.52IUPAC Name: (E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-oxocyclopentyl]hept-2-enoic acidSMILES: CCCCC(C)CC(C=CC1C(CC(=O)C1CCCCC=CC(=O)O)O)OInChIKey: OJZYRQPMEIEQFC-UAWLTFRCSA-NInChI: 1S/C22H36O5/c1-3-4-9-16(2)14-17(23)12-13-19-18(20(24)15-21(19)25)10-7-5-6-8-11-22(26)27/h8,11-13,16-19,21,23,25H,3-7,9-10,14-15H2,1-2H3,(H,26,27)/b11-8+,13-12+/t16-,17+,18+,19+,21+/m0/s1
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苦参碱CAS号: 519-02-8分子式: C15H24N2O 分子量: 248.36IUPAC Name: (1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-oneSMILES: C1CC2C3CCCN4C3C(CCC4)CN2C(=O)C1InChIKey: ZSBXGIUJOOQZMP-JLNYLFASSA-NInChI: 1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-/m0/s1
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苦参碱CAS号: 519-02-8分子式: C15H24N2O 分子量: 248.36IUPAC Name: (1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-oneSMILES: C1CC2C3CCCN4C3C(CCC4)CN2C(=O)C1InChIKey: ZSBXGIUJOOQZMP-JLNYLFASSA-NInChI: 1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-/m0/s1
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羟基积雪草酸CAS号: 18449-41-7分子式: C30H48O6 分子量: 504.71IUPAC Name: (1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acidSMILES: CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)CO)O)O)C)O)C)C2C1C)C)C(=O)OInChIKey: PRAUVHZJPXOEIF-AOLYGAPISA-NInChI: See more
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酒石酸美托洛尔CAS号: 56392-17-7分子式: C34H56N2O12 分子量: 684.81IUPAC Name: 2,3-dihydroxybutanedioic acid;1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-olSMILES: CC(C)NCC(COC1=CC=C(C=C1)CCOC)O.CC(C)NCC(COC1=CC=C(C=C1)CCOC)O.C(C(C(=O)O)O)(C(=O)O)OInChIKey: YGULWPYYGQCFMP-UHFFFAOYSA-NInChI: 1S/2C15H25NO3.C4H6O6/c2*1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3;5-1(3(7)8)2(6)4(9)10/h2*4-7,12,14,16-17H,8-11H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)
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木兰脂素CAS号: 31008-18-1分子式: C23H28O7 分子量: 416.46IUPAC Name: (3S,3aR,6S,6aR)-3-(3,4-dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furanSMILES: COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC)OCInChIKey: MFIHSKBTNZNJIK-RZTYQLBFSA-NInChI: 1S/C23H28O7/c1-24-17-7-6-13(8-18(17)25-2)21-15-11-30-22(16(15)12-29-21)14-9-19(26-3)23(28-5)20(10-14)27-4/h6-10,15-16,21-22H,11-12H2,1-5H3/t15-,16-,21+,22+/m0/s1
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美海屈林萘二磺酸盐分子式: C19H20N2·1/2C10H8O6S2 分子量: 420.52IUPAC Name: 5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;naphthalene-1,5-disulfonic acidSMILES: CN1CCC2=C(C1)C3=CC=CC=C3N2CC4=CC=CC=C4.CN1CCC2=C(C1)C3=CC=CC=C3N2CC4=CC=CC=C4.C1=CC2=C(C=CC=C2S(=O)(=O)O)C(=C1)S(=O)(=O)OInChIKey: CJUOSBUQOWKEKJ-UHFFFAOYSA-NInChI: 1S/2C19H20N2.C10H8O6S2/c2*1-20-12-11-19-17(14-20)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h2*2-10H,11-14H2,1H3;1-6H,(H,11,12,13)(H,14,15,16)
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氨基三甘醇单甲醚CAS号: 74654-07-2分子式: C7H17NO3 分子量: 163.22IUPAC Name: 2-[2-(2-methoxyethoxy)ethoxy]ethanamineSMILES: COCCOCCOCCNInChIKey: OKUWOEKJQRUMBW-UHFFFAOYSA-NInChI: 1S/C7H17NO3/c1-9-4-5-11-7-6-10-3-2-8/h2-8H2,1H3
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马罗匹坦CAS号: 147116-67-4分子式: C32H40N2O 分子量: 468.67IUPAC Name: (2S,3S)-2-benzhydryl-N-[(5-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amineSMILES: CC(C)(C)C1=CC(=C(C=C1)OC)CNC2C3CCN(C2C(C4=CC=CC=C4)C5=CC=CC=C5)CC3InChIKey: OMPCVMLFFSQFIX-CONSDPRKSA-NInChI: 1S/C32H40N2O/c1-32(2,3)27-15-16-28(35-4)26(21-27)22-33-30-25-17-19-34(20-18-25)31(30)29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-16,21,25,29-31,33H,17-20,22H2,1-4H3/t30-,31-/m0/s1
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MI-2,Menin-MLL 相互作用抑制剂CAS号: 1271738-62-5分子式: C18H25N5S2 分子量: 375.55IUPAC Name: 4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-6-propylthieno[2,3-d]pyrimidineSMILES: CCCC1=CC2=C(N=CN=C2S1)N3CCN(CC3)C4=NCC(S4)(C)CInChIKey: SRQYLNYQAPCPIR-UHFFFAOYSA-NInChI: 1S/C18H25N5S2/c1-4-5-13-10-14-15(20-12-21-16(14)24-13)22-6-8-23(9-7-22)17-19-11-18(2,3)25-17/h10,12H,4-9,11H2,1-3H3
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米非司酮CAS号: 84371-65-3分子式: C29H35NO2 分子量: 429.59IUPAC Name: (8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-oneSMILES: CC#CC1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N(C)C)C)OInChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-NInChI: 1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1
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喹夫拉朋CAS号: 136668-42-3分子式: C34H35ClN2O3S 分子量: 587.17IUPAC Name: 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acidSMILES: CC(C)(C)SC1=C(N(C2=C1C=C(C=C2)OCC3=NC4=CC=CC=C4C=C3)CC5=CC=C(C=C5)Cl)CC(C)(C)C(=O)OInChIKey: NZOONKHCNQFYCI-UHFFFAOYSA-NInChI: 1S/C34H35ClN2O3S/c1-33(2,3)41-31-27-18-26(40-21-25-15-12-23-8-6-7-9-28(23)36-25)16-17-29(27)37(20-22-10-13-24(35)14-11-22)30(31)19-34(4,5)32(38)39/h6-18H,19-21H2,1-5H3,(H,38,39)
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