小分子和化合物库
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(+)-3-溴樟脑CAS号: 10293-06-8分子式: C10H15BrO 分子量: 231.13IUPAC Name: (1R,3S,4S)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-oneSMILES: CC1(C2CCC1(C(=O)C2Br)C)CInChIKey: NJQADTYRAYFBJN-FWWHASMVSA-NInChI: 1S/C10H15BrO/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6-7H,4-5H2,1-3H3/t6-,7+,10+/m1/s1
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6-溴-2-羟基-3-甲氧基苯甲醛CAS号: 20035-41-0分子式: C8H7BrO3 分子量: 231.05IUPAC Name: 6-bromo-2-hydroxy-3-methoxybenzaldehydeSMILES: COC1=C(C(=C(C=C1)Br)C=O)OInChIKey: JUPJZUTYDWXZAQ-UHFFFAOYSA-NInChI: 1S/C8H7BrO3/c1-12-7-3-2-6(9)5(4-10)8(7)11/h2-4,11H,1H3
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2,2-双(4-羟基-3-甲苯基)丙烷CAS号: 79-97-0分子式: C17H20O2 分子量: 256.35IUPAC Name: 4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenolSMILES: CC1=C(C=CC(=C1)C(C)(C)C2=CC(=C(C=C2)O)C)OInChIKey: YMTYZTXUZLQUSF-UHFFFAOYSA-NInChI: 1S/C17H20O2/c1-11-9-13(5-7-15(11)18)17(3,4)14-6-8-16(19)12(2)10-14/h5-10,18-19H,1-4H3
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1-氯-2,2,2-三氟乙基二氟甲基醚CAS号: 26675-46-7分子式: C3H2ClF5O 分子量: 184.49IUPAC Name: 2-chloro-2-(difluoromethoxy)-1,1,1-trifluoroethaneSMILES: C(C(F)(F)F)(OC(F)F)ClInChIKey: PIWKPBJCKXDKJR-UHFFFAOYSA-NInChI: 1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H
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4-氯-2-甲氧基苯酚CAS号: 16766-30-6分子式: C7H7ClO2 分子量: 158.58IUPAC Name: 4-chloro-2-methoxyphenolSMILES: COC1=C(C=CC(=C1)Cl)OInChIKey: FVZQMMMRFNURSH-UHFFFAOYSA-NInChI: 1S/C7H7ClO2/c1-10-7-4-5(8)2-3-6(7)9/h2-4,9H,1H3
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雪松醇CAS号: 77-53-2分子式: C15H26O 分子量: 222.37IUPAC Name: (1S,2R,5S,7R,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undecan-8-olSMILES: CC1CCC2C13CCC(C(C3)C2(C)C)(C)OInChIKey: SVURIXNDRWRAFU-OGMFBOKVSA-NInChI: 1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m1/s1
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7-(2-氯乙基)茶碱CAS号: 5878-61-5分子式: C9H11ClN4O2 分子量: 242.66IUPAC Name: 7-(2-chloroethyl)-1,3-dimethylpurine-2,6-dioneSMILES: CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCClInChIKey: QCIARNIKNKKHFH-UHFFFAOYSA-NInChI: 1S/C9H11ClN4O2/c1-12-7-6(8(15)13(2)9(12)16)14(4-3-10)5-11-7/h5H,3-4H2,1-2H3
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2-十二醇CAS号: 10203-28-8分子式: C12H26O 分子量: 186.34IUPAC Name: dodecan-2-olSMILES: CCCCCCCCCCC(C)OInChIKey: XSWSEQPWKOWORN-UHFFFAOYSA-NInChI: 1S/C12H26O/c1-3-4-5-6-7-8-9-10-11-12(2)13/h12-13H,3-11H2,1-2H3
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1,1'-二庚基-4,4'-二吡啶鎓二溴化物 [用于电致变色材料]CAS号: 6159-05-3分子式: C24H38Br2N2 分子量: 514.39IUPAC Name: 1-heptyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium;dibromideSMILES: CCCCCCC[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)CCCCCCC.[Br-].[Br-]InChIKey: VRXAJMCFEOESJO-UHFFFAOYSA-LInChI: 1S/C24H38N2.2BrH/c1-3-5-7-9-11-17-25-19-13-23(14-20-25)24-15-21-26(22-16-24)18-12-10-8-6-4-2;;/h13-16,19-22H,3-12,17-18H2,1-2H3;2*1H/q+2;;/p-2
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1,10-二碘癸烷CAS号: 16355-92-3分子式: C10H20I2 分子量: 394.08IUPAC Name: 1,10-diiododecaneSMILES: C(CCCCCI)CCCCIInChIKey: CKJCTZAIDVFHCX-UHFFFAOYSA-NInChI: 1S/C10H20I2/c11-9-7-5-3-1-2-4-6-8-10-12/h1-10H2
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4,5-二氯-2-正辛基-4-异噻唑啉-3-酮(DCOIT)CAS号: 64359-81-5分子式: C11H17Cl2NOS 分子量: 282.22IUPAC Name: 4,5-dichloro-2-octyl-1,2-thiazol-3-oneSMILES: CCCCCCCCN1C(=O)C(=C(S1)Cl)ClInChIKey: PORQOHRXAJJKGK-UHFFFAOYSA-NInChI: 1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3
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