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小分子和化合物库
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氯沙坦-d4羧酸CAS号: 1246820-62-1分子式: C22H17D4ClN6O2 分子量: 440.92IUPAC Name: 2-butyl-5-chloro-3-[[2,3,5,6-tetradeuterio-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acidSMILES: CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)ClInChIKey: ZEUXAIYYDDCIRX-IRYCTXJYSA-NInChI: 1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28)/i9D,10D,11D,12D
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L-苯丙氨酸-d5CAS号: 56253-90-8分子式: C9D5H6NO2 分子量: 170.22IUPAC Name: (2S)-2-amino-3-(2,3,4,5,6-pentadeuteriophenyl)propanoic acidSMILES: C1=CC=C(C=C1)CC(C(=O)O)NInChIKey: COLNVLDHVKWLRT-HRVDQBBZSA-NInChI: 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1/i1D,2D,3D,4D,5D
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羟基安非他酮-d8CAS号: 1309283-18-8分子式: C13H10D8ClNO2 分子量: 263.79IUPAC Name: 1-(3-chlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-[dideuterio(hydroxy)methyl]propan-2-yl]amino]propan-1-oneSMILES: CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)COInChIKey: AKOAEVOSDHIVFX-IBKKAOJUSA-NInChI: 1S/C13H18ClNO2/c1-9(15-13(2,3)8-16)12(17)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/i2D3,3D3,8D2
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乙酸龙舌兰皂苷酯分子式: C29H44O5 分子量: 472.67IUPAC Name: [(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetateSMILES: CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)OC(=O)C)C)C)C)OC1InChIKey: CVKZWRTYHCDWTE-RSEFXUKDSA-NInChI: See more
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甘油单油酸酯CAS号: 25496-72-4分子式: C21H40O4 分子量: 356.54IUPAC Name: 2,3-dihydroxypropyl (Z)-octadec-9-enoateSMILES: CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)OInChIKey: RZRNAYUHWVFMIP-KTKRTIGZSA-NInChI: 1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-
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8-溴腺苷5'-三磷酸钠盐CAS号: 81035-56-5 Compound CID : 90477395分子式: C10H15BrN5O13P3•x(Na) 分子量: 586.08 (free)IUPAC Name: sodium;[[[(2R,3S,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphateSMILES: C1=NC(=C2C(=N1)N(C(=N2)Br)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)[O-])O)O)N.[Na+]InChIKey: CDLMOHDSMLZBCO-GWTDSMLYSA-MInChI: See more
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R-(+)-Warfarin-d5CAS号: 773005-79-1 Compound CID : 75125732分子式: C19H11O4D5 分子量: 313.3IUPAC Name: 4-hydroxy-3-[(1R)-3-oxo-1-(2,3,4,5,6-pentadeuteriophenyl)butyl]chromen-2-oneSMILES: CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)OInChIKey: PJVWKTKQMONHTI-VLGPFOJQSA-NInChI: 1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3/t15-/m1/s1/i2D,3D,4D,7D,8D
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反式-β-金合欢烯分子式: C15H24 分子量: 204.35IUPAC Name: (6E)-7,11-dimethyl-3-methylidenedodeca-1,6,10-trieneSMILES: CC(=CCCC(=CCCC(=C)C=C)C)CInChIKey: JSNRRGGBADWTMC-NTCAYCPXSA-NInChI: 1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3/b15-12+
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二苯胺-d10CAS号: 37055-51-9分子式: C12HD10N 分子量: 179.28IUPAC Name: 2,3,4,5,6-pentadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)anilineSMILES: C1=CC=C(C=C1)NC2=CC=CC=C2InChIKey: DMBHHRLKUKUOEG-LHNTUAQVSA-NInChI: 1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D
