小分子和化合物库
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4-雄烯-11β-醇-3,17-二酮分子式: C19H26O3 分子量: 302.41IUPAC Name: (8S,9S,10R,11S,13S,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dioneSMILES: CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4=O)C)OInChIKey: WSCUHXPGYUMQEX-KCZNZURUSA-NInChI: InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15-,17+,18-,19-/m0/s1
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(R)-(-)-醋酸棉酚CAS号 : 866541-93-7分子式: C30H30O8·xC2H4O2 分子量: 518.55(free)IUPAC Name: acetic acid;7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehydeSMILES: CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=O)C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C=O)O)O)C(C)C)O)O.CC(=O)OInChIKey: NIOHNDKHQHVLKA-UHFFFAOYSA-NInChI: InChI=1S/C30H30O8.C2H4O2/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36;1-2(3)4/h7-12,33-38H,1-6H3;1H3,(H,3,4)
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17-AAG,HSP90抑制剂CAS号 : 75747-14-7分子式: C31H43N3O8 分子量: 585.69IUPAC Name: [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamateSMILES: CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)C)OC)OC(=O)N)C)C)O)OCInChIKey: AYUNIORJHRXIBJ-TXHRRWQRSA-NInChI: InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1
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盐酸阿那格雷CAS号 : 58579-51-4 Compound CID : 135413494分子式: C10H7Cl2N3O·HCl 分子量: 292.55IUPAC Name: 6,7-dichloro-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one;hydrochlorideSMILES: C1C2=C(C=CC(=C2Cl)Cl)N=C3N1CC(=O)N3.ClInChIKey: TVWRQCIPWUCNMI-UHFFFAOYSA-NInChI: InChI=1S/C10H7Cl2N3O.ClH/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7;/h1-2H,3-4H2,(H,13,14,16);1H
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α-胺-ω-丙酸四甘醇CAS号 : 663921-15-1 Compound CID : 22731902分子式: C11H23NO6 分子量: 265.30IUPAC Name: 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoic acidSMILES: C(COCCOCCOCCOCCN)C(=O)OInChIKey: DKUZHSDZSMQOGQ-UHFFFAOYSA-NInChI: InChI=1S/C11H23NO6/c12-2-4-16-6-8-18-10-9-17-7-5-15-3-1-11(13)14/h1-10,12H2,(H,13,14)
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氨曲南CAS号 : 78110-38-0 Compound CID : 5742832分子式: C13H17N5O8S2 分子量: 435.43IUPAC Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acidSMILES: CC1C(C(=O)N1S(=O)(=O)O)NC(=O)C(=NOC(C)(C)C(=O)O)C2=CSC(=N2)NInChIKey: WZPBZJONDBGPKJ-VEHQQRBSSA-NInChI: InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8-/t5-,7-/m0/s1
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4-(4-氯苯基)-4-[4-(1H-吡唑-4-基)苯基]哌啶(AT7867)CAS号 : 857531-00-1 Compound CID : 11175137分子式: C20H20ClN3 分子量: 337.86IUPAC Name: 4-(4-chlorophenyl)-4-[4-(1H-pyrazol-4-yl)phenyl]piperidineSMILES: C1CNCCC1(C2=CC=C(C=C2)C3=CNN=C3)C4=CC=C(C=C4)ClInChIKey: LZMOSYUFVYJEPY-UHFFFAOYSA-NInChI: InChI=1S/C20H20ClN3/c21-19-7-5-18(6-8-19)20(9-11-22-12-10-20)17-3-1-15(2-4-17)16-13-23-24-14-16/h1-8,13-14,22H,9-12H2,(H,23,24)
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N-环丙基-4-(3-噻吩基)-3-[[[[3-(三氟甲基)苯基]氨基]羰基]氨基]-苯磺酰胺CAS号 : 1432660-47-3 Compound CID : 71299339分子式: C21H18F3N3O3S2 分子量: 481.51IUPAC Name: 1-[5-(cyclopropylsulfamoyl)-2-thiophen-3-ylphenyl]-3-[3-(trifluoromethyl)phenyl]ureaSMILES: C1CC1NS(=O)(=O)C2=CC(=C(C=C2)C3=CSC=C3)NC(=O)NC4=CC=CC(=C4)C(F)(F)FInChIKey: CCAWRGNYALGPQH-UHFFFAOYSA-NInChI: InChI=1S/C21H18F3N3O3S2/c22-21(23,24)14-2-1-3-16(10-14)25-20(28)26-19-11-17(32(29,30)27-15-4-5-15)6-7-18(19)13-8-9-31-12-13/h1-3,6-12,15,27H,4-5H2,(H2,25,26,28)
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蒿甲醚CAS号 : 71963-77-4 Compound CID : 68911分子式: C16H26O5 分子量: 298.38IUPAC Name: (1R,4S,5R,8S,9R,10S,12R,13R)-10-methoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecaneSMILES: CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC)CInChIKey: SXYIRMFQILZOAM-HVNFFKDJSA-NInChI: InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10-,11+,12+,13+,14-,15-,16-/m1/s1
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