小分子和化合物库
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Hypericin-d2分子式: C30H14D2O8 分子量: 506.46SMILES: O=C1C2=C(O)C([2H])=C(O)C3=C2C4=C(C5=C6C(O)=CC(C)=C5C7=C4C1=C(O)C=C7C)C8=C3C(O)=C([2H])C(O)=C8C6=O
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2-溴-3-硝基噻吩CAS号: 2161-96-8分子式: C4H2BrNO2S 分子量: 208.03IUPAC Name: 2-bromo-3-nitrothiopheneSMILES: C1=CSC(=C1[N+](=O)[O-])BrInChIKey: BWMCPPKGEXBKSY-UHFFFAOYSA-NInChI: 1S/C4H2BrNO2S/c5-4-3(6(7)8)1-2-9-4/h1-2H
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氨曲南CAS号: 78110-38-0 EC号: 278-839-9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: 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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α-生育酚磷酸二钠盐CAS号: 90940-45-7 Compound CID : 44145200分子式: C29H49Na2O5P 分子量: 554.65IUPAC Name: disodium;dihydrogen phosphate;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-olateSMILES: CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1[O-])C)C.OP(=O)(O)[O-].[Na+].[Na+]InChIKey: NSNSAZAABCQIFP-TXSQEWSBSA-LInChI: 1S/C29H50O2.2Na.H3O4P/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29;;;1-5(2,3)4/h20-22,30H,9-19H2,1-8H3;;;(H3,1,2,3,4)/q;2*+1;/p-2/t21-,22-,29-;;;/m1.../s1
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2-[(2-Chlorobenzyl)sulfanyl]-4-hydroxy-6-phenyl-5-pyrimidinecarbonitrileCAS号: 303985-05-9 Compound CID : 135416151分子式: C18H12ClN3OS 分子量: 353.83IUPAC Name: 2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrileSMILES: C1=CC=C(C=C1)C2=C(C(=O)NC(=N2)SCC3=CC=CC=C3Cl)C#NInChIKey: XHGLXNUIRLXTQE-UHFFFAOYSA-NInChI: 1S/C18H12ClN3OS/c19-15-9-5-4-8-13(15)11-24-18-21-16(12-6-2-1-3-7-12)14(10-20)17(23)22-18/h1-9H,11H2,(H,21,22,23)
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N-乙酰苯醌亚胺CAS号: 50700-49-7分子式: C8H7NO2 分子量: 149.147IUPAC Name: N-(4-oxocyclohexa-2,5-dien-1-ylidene)acetamideSMILES: CC(=O)N=C1C=CC(=O)C=C1InChIKey: URNSECGXFRDEDC-UHFFFAOYSA-NInChI: 1S/C8H7NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5H,1H3
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