小分子和化合物库
选项
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芹菜素分子式: C15H10O5 分子量: 270.24IUPAC Name: 5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-oneSMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)OInChIKey: KZNIFHPLKGYRTM-UHFFFAOYSA-NInChI: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
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柠檬酸伊沙佐米(MLN9708)CAS号 : 1201902-80-8 Compound CID : 49867936分子式: C20H23BCl2N2O9 分子量: 517.12IUPAC Name: 4-(carboxymethyl)-2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acidSMILES: B1(OC(=O)CC(O1)(CC(=O)O)C(=O)O)C(CC(C)C)NC(=O)CNC(=O)C2=C(C=CC(=C2)Cl)ClInChIKey: YTXSYWAKVMZICI-PVCZSOGJSA-NInChI: InChI=1S/C20H23BCl2N2O9/c1-10(2)5-14(21-33-17(29)8-20(34-21,19(31)32)7-16(27)28)25-15(26)9-24-18(30)12-6-11(22)3-4-13(12)23/h3-4,6,10,14H,5,7-9H2,1-2H3,(H,24,30)(H,25,26)(H,27,28)(H,31,32)/t14-,20?/m0/s1
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CEP-18770 (Delanzomib),蛋白酶体抑制剂CAS号 : 847499-27-8 Compound CID : 24800541分子式: C21H28BN3O5 分子量: 413.28IUPAC Name: [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acidSMILES: B(C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C1=CC=CC(=N1)C2=CC=CC=C2)(O)OInChIKey: SJFBTAPEPRWNKH-CCKFTAQKSA-NInChI: InChI=1S/C21H28BN3O5/c1-13(2)12-18(22(29)30)24-21(28)19(14(3)26)25-20(27)17-11-7-10-16(23-17)15-8-5-4-6-9-15/h4-11,13-14,18-19,26,29-30H,12H2,1-3H3,(H,24,28)(H,25,27)/t14-,18+,19+/m1/s1
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胡椒碱分子式: C17H19NO3 分子量: 285.37IUPAC Name: (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-oneSMILES: C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3InChIKey: MXXWOMGUGJBKIW-YPCIICBESA-NInChI: InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
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Linoleylethanolamide,失活的类似物CAS号 : 68171-52-8 Compound CID : 5283446分子式: C20H37NO2 分子量: 323.51IUPAC Name: (9Z,12Z)-N-(2-hydroxyethyl)octadeca-9,12-dienamideSMILES: CCCCCC=CCC=CCCCCCCCC(=O)NCCOInChIKey: KQXDGUVSAAQARU-HZJYTTRNSA-NInChI: InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)/b7-6-,10-9-
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A 784168,TRPV1拮抗剂CAS号 : 824982-41-4 Compound CID : 11420211分子式: C19H15F6N3O3S 分子量: 479.40IUPAC Name: 1-[3-(trifluoromethyl)pyridin-2-yl]-N-[4-(trifluoromethylsulfonyl)phenyl]-3,6-dihydro-2H-pyridine-4-carboxamideSMILES: C1CN(CC=C1C(=O)NC2=CC=C(C=C2)S(=O)(=O)C(F)(F)F)C3=C(C=CC=N3)C(F)(F)FInChIKey: SDUAWRFBHRAFBM-UHFFFAOYSA-NInChI: InChI=1S/C19H15F6N3O3S/c20-18(21,22)15-2-1-9-26-16(15)28-10-7-12(8-11-28)17(29)27-13-3-5-14(6-4-13)32(30,31)19(23,24)25/h1-7,9H,8,10-11H2,(H,27,29)
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PI 1840CAS号 : 1401223-22-0 Compound CID : 56945245分子式: C22H26N4O3 分子量: 394.47IUPAC Name: N-propan-2-yl-2-(4-propylphenoxy)-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]acetamideSMILES: CCCC1=CC=C(C=C1)OCC(=O)N(CC2=NC(=NO2)C3=CN=CC=C3)C(C)CInChIKey: ZVVXAODXPVWGMF-UHFFFAOYSA-NInChI: InChI=1S/C22H26N4O3/c1-4-6-17-8-10-19(11-9-17)28-15-21(27)26(16(2)3)14-20-24-22(25-29-20)18-7-5-12-23-13-18/h5,7-13,16H,4,6,14-15H2,1-3H3
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AMG-517CAS号 : 659730-32-2(DMSO)分子式: C20H13F3N4O2S 分子量: 430.4SMILES: CC(=O)NC1=NC2=C(S1)C=CC=C2OC3=CC(=NC=N3)C4=CC=C(C=C4)C(F)(F)F
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Bortezomib (PS-341)CAS号 : 179324-69-7(DMSO)分子式: C19H25BN4O4 分子量: 384.24SMILES: CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C2=NC=CN=C2)B(O)O
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Ixazomib (MLN2238)CAS号 : 1072833-77-2(DMSO)分子式: C14H19BCl2N2O4 分子量: 361.03SMILES: CC(C)CC(NC(=O)CNC(=O)C1=C(Cl)C=CC(=C1)Cl)B(O)O
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MLN9708CAS号 : 1201902-80-8(DMSO)分子式: C20H23BCl2N2O9 分子量: 517.12SMILES: CC(C)CC(NC(=O)CNC(=O)C1=C(Cl)C=CC(=C1)Cl)B2OC(=O)CC(CC(O)=O)(O2)C(O)=O
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