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小分子和化合物库
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S-(羧甲基)-L-半胱氨酸分子式: C5H9NO4S 分子量: 179.19IUPAC Name: (2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acidSMILES: N[C@@H](CSCC(O)=O)C(O)=OInChIKey: GBFLZEXEOZUWRN-VKHMYHEASA-NInChI: 1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
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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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2,2,6-三甲基-6-乙烯基四氢吡喃-3-醇(异构体的混和物)CAS号: 14049-11-7 Compound CID : 26396分子式: C10H18O2 分子量: 170.25IUPAC Name: 6-ethenyl-2,2,6-trimethyloxan-3-olSMILES: CC1(C(CCC(O1)(C)C=C)O)CInChIKey: BCTBAGTXFYWYMW-UHFFFAOYSA-NInChI: 1S/C10H18O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5,8,11H,1,6-7H2,2-4H3
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丁卡因分子式: C15H24N2O2 分子量: 264.37IUPAC Name: 2-(dimethylamino)ethyl 4-(butylamino)benzoateSMILES: CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)CInChIKey: GKCBAIGFKIBETG-UHFFFAOYSA-NInChI: 1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3
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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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1,4-双(三氯甲基)苯CAS号: 68-36-0分子式: C8H4Cl6 分子量: 312.84IUPAC Name: 1,4-bis(trichloromethyl)benzeneSMILES: C1=CC(=CC=C1C(Cl)(Cl)Cl)C(Cl)(Cl)ClInChIKey: OTEKOJQFKOIXMU-UHFFFAOYSA-NInChI: 1S/C8H4Cl6/c9-7(10,11)5-1-2-6(4-3-5)8(12,13)14/h1-4H
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戈米辛K3CAS号: 69363-14-0分子式: C23H30O6 分子量: 402.49IUPAC Name: (9S,10R)-4,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-3-olSMILES: CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1C)OC)OC)OC)O)OC)OCInChIKey: FYSHYFPJBONYCQ-QWHCGFSZSA-NInChI: 1S/C23H30O6/c1-12-8-14-10-16(25-3)21(27-5)20(24)18(14)19-15(9-13(12)2)11-17(26-4)22(28-6)23(19)29-7/h10-13,24H,8-9H2,1-7H3/t12-,13+/m0/s1
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(E)-1-苄氧基-2-甲氧基-4-(1-丙烯基)苯CAS号: 92666-21-2分子式: C17H18O2 分子量: 254.33IUPAC Name: 2-methoxy-1-phenylmethoxy-4-[(E)-prop-1-enyl]benzeneSMILES: CC=CC1=CC(=C(C=C1)OCC2=CC=CC=C2)OCInChIKey: YKSSSKBJDZDZTD-XVNBXDOJSA-NInChI: 1S/C17H18O2/c1-3-7-14-10-11-16(17(12-14)18-2)19-13-15-8-5-4-6-9-15/h3-12H,13H2,1-2H3/b7-3+
