小分子和化合物库
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依度沙班杂质C(盐酸盐)CAS号: 1243308-37-3 Compound CID : 66744879分子式: C9H10Cl2N2O3 分子量: 265.09IUPAC Name: ethyl 2-[(5-chloropyridin-2-yl)amino]-2-oxoacetate;hydrochlorideSMILES: CCOC(=O)C(=O)NC1=NC=C(C=C1)Cl.ClInChIKey: AZWJPQKNPCTYCU-UHFFFAOYSA-NInChI: 1S/C9H9ClN2O3.ClH/c1-2-15-9(14)8(13)12-7-4-3-6(10)5-11-7;/h3-5H,2H2,1H3,(H,11,12,13);1H
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Efloxate,血管扩张剂CAS号: 119-41-5分子式: C19H16O5 分子量: 324.33IUPAC Name: ethyl 2-(4-oxo-2-phenylchromen-7-yl)oxyacetateSMILES: CCOC(=O)COC1=CC2=C(C=C1)C(=O)C=C(O2)C3=CC=CC=C3InChIKey: ZVXBAHLOGZCFTP-UHFFFAOYSA-NInChI: 1S/C19H16O5/c1-2-22-19(21)12-23-14-8-9-15-16(20)11-17(24-18(15)10-14)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3
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1-乙基-2,3-二甲基咪唑四氟硼酸盐CAS号: 307492-75-7 Compound CID : 21977262分子式: C7H13BF4N2 分子量: 212IUPAC Name: 1-ethyl-2,3-dimethylimidazol-3-ium;tetrafluoroborateSMILES: [B-](F)(F)(F)F.CCN1C=C[N+](=C1C)CInChIKey: KNIWGPCMWBGRBE-UHFFFAOYSA-NInChI: 1S/C7H13N2.BF4/c1-4-9-6-5-8(3)7(9)2;2-1(3,4)5/h5-6H,4H2,1-3H3;/q+1;-1
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盐酸艾司洛尔CAS号: 81161-17-3分子式: C16H26ClNO4 分子量: 331.84IUPAC Name: methyl 3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate;hydrochlorideSMILES: CC(C)NCC(COC1=CC=C(C=C1)CCC(=O)OC)O.ClInChIKey: GEKNCWBANDDJJL-UHFFFAOYSA-NInChI: 1S/C16H25NO4.ClH/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3;/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3;1H
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乙莫克舍钠盐CAS号: 828934-41-4分子式: C15H18ClO4·Na 分子量: 320.74IUPAC Name: sodium;(2R)-2-[6-(4-chlorophenoxy)hexyl]oxirane-2-carboxylateSMILES: C1C(O1)(CCCCCCOC2=CC=C(C=C2)Cl)C(=O)[O-].[Na+]InChIKey: RPACBEVZENYWOL-XFULWGLBSA-MInChI: 1S/C15H19ClO4.Na/c16-12-5-7-13(8-6-12)19-10-4-2-1-3-9-15(11-20-15)14(17)18;/h5-8H,1-4,9-11H2,(H,17,18);/q;+1/p-1/t15-;/m1./s1
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反-2-(3-氯苯基)环丙烷-1-羧酸乙酯CAS号: 92576-45-9分子式: C12H13ClO2 分子量: 224.68IUPAC Name: ethyl 2-(3-chlorophenyl)cyclopropane-1-carboxylateSMILES: CCOC(=O)C1CC1C2=CC(=CC=C2)ClInChIKey: DNQSSHDNOZISGX-UHFFFAOYSA-NInChI: 1S/C12H13ClO2/c1-2-15-12(14)11-7-10(11)8-4-3-5-9(13)6-8/h3-6,10-11H,2,7H2,1H3
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依喜替康甲磺酸盐CAS号: 169869-90-3 Compound CID : 6918249分子式: C25H26FN3O7S 分子量: 531.55IUPAC Name: (10S,23S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione;methanesulfonic acidSMILES: CCC1(C2=C(COC1=O)C(=O)N3CC4=C5C(CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)N)O.CS(=O)(=O)OInChIKey: BICYDYDJHSBMFS-GRGFAMGGSA-NInChI: 1S/C24H22FN3O4.CH4O3S/c1-3-24(31)14-6-18-21-12(8-28(18)22(29)13(14)9-32-23(24)30)19-16(26)5-4-11-10(2)15(25)7-17(27-21)20(11)19;1-5(2,3)4/h6-7,16,31H,3-5,8-9,26H2,1-2H3;1H3,(H,2,3,4)/t16-,24-;/m0./s1
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福沙那韦CAS号: 226700-79-4分子式: C25H36N3O9PS 分子量: 585.61IUPAC Name: [(3S)-oxolan-3-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-3-phosphonooxybutan-2-yl]carbamateSMILES: CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)OC2CCOC2)OP(=O)(O)O)S(=O)(=O)C3=CC=C(C=C3)NInChIKey: MLBVMOWEQCZNCC-OEMFJLHTSA-NInChI: See more
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五水亚叶酸钙CAS号: 6035-45-6分子式: C20H21CaN7O7.5H2O 分子量: 601.59IUPAC Name: calcium;(2S)-2-[[4-[(2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioate;pentahydrateSMILES: C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)[O-])C(=O)[O-].O.O.O.O.O.[Ca+2]InChIKey: NPPBLUASYYNAIG-ZIGBGYJWSA-LInChI: See more
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钆布醇CAS号: 770691-21-9分子式: C18H31GdN4O9 分子量: 604.71IUPAC Name: 2-[4,10-bis(carboxylatomethyl)-7-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)SMILES: C1CN(CCN(CCN(CCN1CC(=O)[O-])CC(=O)[O-])C(CO)C(CO)O)CC(=O)[O-].[Gd+3]InChIKey: ZPDFIIGFYAHNSK-UHFFFAOYSA-KInChI: 1S/C18H34N4O9.Gd/c23-12-14(15(25)13-24)22-7-5-20(10-17(28)29)3-1-19(9-16(26)27)2-4-21(6-8-22)11-18(30)31;/h14-15,23-25H,1-13H2,(H,26,27)(H,28,29)(H,30,31);/q;+3/p-3
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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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