小分子和化合物库
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                        奥美拉唑硫化物CAS号: 73590-85-9分子式: C17H19N3O2S 分子量: 329.42IUPAC Name: 6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfanyl]-1H-benzimidazoleSMILES: CC1=CN=C(C(=C1OC)C)CSC2=NC3=C(N2)C=C(C=C3)OCInChIKey: XURCIPRUUASYLR-UHFFFAOYSA-NInChI: 1S/C17H19N3O2S/c1-10-8-18-15(11(2)16(10)22-4)9-23-17-19-13-6-5-12(21-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)
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                        3-O-乙基-L-抗坏血酸CAS号: 86404-04-8分子式: C8H12O6 分子量: 204.18IUPAC Name: (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-ethoxy-4-hydroxy-2H-furan-5-oneSMILES: CCOC1=C(C(=O)OC1C(CO)O)OInChIKey: ZGSCRDSBTNQPMS-UJURSFKZSA-NInChI: 1S/C8H12O6/c1-2-13-7-5(11)8(12)14-6(7)4(10)3-9/h4,6,9-11H,2-3H2,1H3/t4-,6+/m0/s1
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                        溴吡斯的明分子式: C9H13BrN2O2 分子量: 261.12IUPAC Name: (1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate;bromideSMILES: C[N+]1=CC=CC(=C1)OC(=O)N(C)C.[Br-]InChIKey: VNYBTNPBYXSMOO-UHFFFAOYSA-MInChI: 1S/C9H13N2O2.BrH/c1-10(2)9(12)13-8-5-4-6-11(3)7-8;/h4-7H,1-3H3;1H/q+1;/p-1
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                        7-异丙基-1,4-二甲基甘菊环-3-磺酸钠分子式: C15H17NaO3S 分子量: 300.35IUPAC Name: sodium;3,8-dimethyl-5-propan-2-ylazulene-1-sulfonateSMILES: CC1=C2C(=CC(=C2C=C(C=C1)C(C)C)C)S(=O)(=O)[O-].[Na+]InChIKey: GEYJUFBPCGDENK-UHFFFAOYSA-MInChI: 1S/C15H18O3S.Na/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)19(16,17)18;/h5-9H,1-4H3,(H,16,17,18);/q;+1/p-1
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                        匹可硫酸钠一水合物CAS号: 1307301-38-7 Compound CID : 5282431分子式: C18H13NNa2O8S2·H2O 分子量: 481.4IUPAC Name: disodium;[4-[pyridin-2-yl-(4-sulfonatooxyphenyl)methyl]phenyl] sulfate;hydrateSMILES: C1=CC=NC(=C1)C(C2=CC=C(C=C2)OS(=O)(=O)[O-])C3=CC=C(C=C3)OS(=O)(=O)[O-].O.[Na+].[Na+]InChIKey: FHYUVJHZGPGDSP-UHFFFAOYSA-LInChI: 1S/C18H15NO8S2.2Na.H2O/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25;;;/h1-12,18H,(H,20,21,22)(H,23,24,25);;;1H2/q;2*+1;/p-2
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                        三氟拉嗪二盐酸盐分子式: C21H24F3N3S·2HCl 分子量: 480.42IUPAC Name: 10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;dihydrochlorideSMILES: CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F.Cl.ClInChIKey: BXDAOUXDMHXPDI-UHFFFAOYSA-NInChI: 1S/C21H24F3N3S.2ClH/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24;;/h2-3,5-8,15H,4,9-14H2,1H3;2*1H
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                        乌拉地尔CAS号: 34661-75-1 Compound CID : 5639分子式: C20H29N5O3 分子量: 387.48IUPAC Name: 6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-1,3-dimethylpyrimidine-2,4-dioneSMILES: CN1C(=CC(=O)N(C1=O)C)NCCCN2CCN(CC2)C3=CC=CC=C3OCInChIKey: ICMGLRUYEQNHPF-UHFFFAOYSA-NInChI: 1S/C20H29N5O3/c1-22-18(15-19(26)23(2)20(22)27)21-9-6-10-24-11-13-25(14-12-24)16-7-4-5-8-17(16)28-3/h4-5,7-8,15,21H,6,9-14H2,1-3H3
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                        替硝唑CAS号: 19387-91-8 Compound CID : 5479分子式: C8H13N3O4S 分子量: 247.27IUPAC Name: 1-(2-ethylsulfonylethyl)-2-methyl-5-nitroimidazoleSMILES: CCS(=O)(=O)CCN1C(=NC=C1[N+](=O)[O-])CInChIKey: HJLSLZFTEKNLFI-UHFFFAOYSA-NInChI: 1S/C8H13N3O4S/c1-3-16(14,15)5-4-10-7(2)9-6-8(10)11(12)13/h6H,3-5H2,1-2H3
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