小分子和化合物库
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2,2'-二甲基联苯-4,4'-二羧酸二乙酯CAS号: 855254-76-1分子式: C20H22O4 分子量: 326.39IUPAC Name: ethyl 4-(4-ethoxycarbonyl-2-methylphenyl)-3-methylbenzoateSMILES: CCOC(=O)C1=CC(=C(C=C1)C2=C(C=C(C=C2)C(=O)OCC)C)CInChIKey: NQAJKEFVVKYKNC-UHFFFAOYSA-NInChI: 1S/C20H22O4/c1-5-23-19(21)15-7-9-17(13(3)11-15)18-10-8-16(12-14(18)4)20(22)24-6-2/h7-12H,5-6H2,1-4H3
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6,7-二氢-4H-噻吩并[3,2-C]吡喃-2-羧酸CAS号: 933747-41-2分子式: C8H8O3S 分子量: 184.21IUPAC Name: 6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxylic acidSMILES: C1COCC2=C1SC(=C2)C(=O)OInChIKey: JTAGXSCOVOJESP-UHFFFAOYSA-NInChI: 1S/C8H8O3S/c9-8(10)7-3-5-4-11-2-1-6(5)12-7/h3H,1-2,4H2,(H,9,10)
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1-甲基-5-氨基咪唑苦味酸盐CAS号: 99058-66-9分子式: C10H10N6O7 分子量: 326.22IUPAC Name: 3-methylimidazol-4-amine;2,4,6-trinitrophenolSMILES: CN1C=NC=C1N.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]InChIKey: WZSPVASXIPUFCJ-UHFFFAOYSA-NInChI: 1S/C6H3N3O7.C4H7N3/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;1-7-3-6-2-4(7)5/h1-2,10H;2-3H,5H2,1H3
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(R)-2-吡咯烷甲醇盐酸盐CAS号: 1635389-95-5分子式: C5H12ClNO 分子量: 137.61IUPAC Name: [(2R)-pyrrolidin-2-yl]methanol;hydrochlorideSMILES: C1CC(NC1)CO.ClInChIKey: FWXXCGIUQGFYIX-NUBCRITNSA-NInChI: 1S/C5H11NO.ClH/c7-4-5-2-1-3-6-5;/h5-7H,1-4H2;1H/t5-;/m1./s1
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4-甲基-1-哌嗪磺酰氯CAS号: 1688-95-5分子式: C5H11ClN2O2S 分子量: 198.67IUPAC Name: 4-methylpiperazine-1-sulfonyl chlorideSMILES: CN1CCN(CC1)S(=O)(=O)ClInChIKey: GDYYZWFHNRVHCC-UHFFFAOYSA-NInChI: 1S/C5H11ClN2O2S/c1-7-2-4-8(5-3-7)11(6,9)10/h2-5H2,1H3
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55 3-(11-二氟-2-羟乙基)苯酚CAS号: 1784557-02-3 Compound CID : 105425734分子式: C8H8F2O2 分子量: 174.15IUPAC Name: 3-(1,1-difluoro-2-hydroxyethyl)phenolSMILES: C1=CC(=CC(=C1)O)C(CO)(F)FInChIKey: LAGNSTKGZBLWOE-UHFFFAOYSA-NInChI: 1S/C8H8F2O2/c9-8(10,5-11)6-2-1-3-7(12)4-6/h1-4,11-12H,5H2
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二正丁基二甲氧基硅烷CAS号: 18132-63-3分子式: C10H24O2Si 分子量: 204.385IUPAC Name: dibutyl(dimethoxy)silaneSMILES: CCCC[Si](CCCC)(OC)OCInChIKey: YPENMAABQGWRBR-UHFFFAOYSA-NInChI: 1S/C10H24O2Si/c1-5-7-9-13(11-3,12-4)10-8-6-2/h5-10H2,1-4H3
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34 22-二氟-2-(4-硝基苯基)乙-1-醇CAS号: 1818412-05-3分子式: C8H7F2NO3 分子量: 203.14IUPAC Name: 2,2-difluoro-2-(4-nitrophenyl)ethanolSMILES: C1=CC(=CC=C1C(CO)(F)F)[N+](=O)[O-]InChIKey: QGWMXAGHODOIPO-UHFFFAOYSA-NInChI: 1S/C8H7F2NO3/c9-8(10,5-12)6-1-3-7(4-2-6)11(13)14/h1-4,12H,5H2
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戊脒盐酸盐CAS号: 18257-46-0分子式: C5H12N2.HCl 分子量: 136.62IUPAC Name: pentanimidamide;hydrochlorideSMILES: CCCCC(=N)N.ClInChIKey: FFHQVTXPIOPINO-UHFFFAOYSA-NInChI: 1S/C5H12N2.ClH/c1-2-3-4-5(6)7;/h2-4H2,1H3,(H3,6,7);1H
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六氢吡咯并[1,2-A]吡嗪-1,4-二酮CAS号: 19179-12-5分子式: C7H10N2O2 分子量: 154.17IUPAC Name: 2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dioneSMILES: C1CC2C(=O)NCC(=O)N2C1InChIKey: OWOHLURDBZHNGG-UHFFFAOYSA-NInChI: 1S/C7H10N2O2/c10-6-4-8-7(11)5-2-1-3-9(5)6/h5H,1-4H2,(H,8,11)
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97 2-(4-乙基苯基)环丙烷-1-羧酸乙酯CAS号: 141794-91-4 Compound CID : 45157144分子式: C14H18O2 分子量: 218.13IUPAC Name: ethyl 2-(4-ethylphenyl)cyclopropane-1-carboxylateSMILES: CCC1=CC=C(C=C1)C2CC2C(=O)OCCInChIKey: JKKNTQPFIIZROD-UHFFFAOYSA-NInChI: 1S/C14H18O2/c1-3-10-5-7-11(8-6-10)12-9-13(12)14(15)16-4-2/h5-8,12-13H,3-4,9H2,1-2H3
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2-乙基己基己二酸氢酯CAS号: 4337-65-9分子式: C14H26O4 分子量: 258.35IUPAC Name: 6-(2-ethylhexoxy)-6-oxohexanoic acidSMILES: CCCCC(CC)COC(=O)CCCCC(=O)OInChIKey: MBGYSHXGENGTBP-UHFFFAOYSA-NInChI: 1S/C14H26O4/c1-3-5-8-12(4-2)11-18-14(17)10-7-6-9-13(15)16/h12H,3-11H2,1-2H3,(H,15,16)
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