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小分子和化合物库
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N，N'-二甲基-N，N'-二苯脲CAS号: 611-92-7分子式: C15H16N2O 分子量: 240.31IUPAC Name: 1,3-dimethyl-1,3-diphenylureaSMILES: CN(C1=CC=CC=C1)C(=O)N(C)C2=CC=CC=C2InChIKey: ADCBKYIHQQCFHE-UHFFFAOYSA-NInChI: 1S/C15H16N2O/c1-16(13-9-5-3-6-10-13)15(18)17(2)14-11-7-4-8-12-14/h3-12H,1-2H3
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二聚酸CAS号: 61788-89-4分子式: C36H68O4 分子量: 564.9IUPAC Name: 9-[(Z)-non-3-enyl]-10-octylnonadecanedioic acidSMILES: CCCCCCCCC(CCCCCCCCC(=O)O)C(CCCCCCCC(=O)O)CCC=CCCCCCInChIKey: AMOKUAKXKXBFIW-WJDWOHSUSA-NInChI: 1S/C36H68O4/c1-3-5-7-9-11-16-22-28-34(30-24-18-14-20-26-32-36(39)40)33(27-21-15-10-8-6-4-2)29-23-17-12-13-19-25-31-35(37)38/h11,16,33-34H,3-10,12-15,17-32H2,1-2H3,(H,37,38)(H,39,40)/b16-11-
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4-氯戊酰氯CAS号: 63480-12-6分子式: C5H8Cl2O 分子量: 155.02IUPAC Name: 4-chloropentanoyl chlorideSMILES: CC(CCC(=O)Cl)ClInChIKey: HCBIDLRKPXILPU-UHFFFAOYSA-NInChI: 1S/C5H8Cl2O/c1-4(6)2-3-5(7)8/h4H,2-3H2,1H3
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2-甲氧基-3-羟基苯甲醛CAS号: 66495-88-3分子式: C8H8O3 分子量: 152.15IUPAC Name: 3-hydroxy-2-methoxybenzaldehydeSMILES: COC1=C(C=CC=C1O)C=OInChIKey: GRIWJVSWLJHHEM-UHFFFAOYSA-NInChI: 1S/C8H8O3/c1-11-8-6(5-9)3-2-4-7(8)10/h2-5,10H,1H3
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2'-氨基-2,5-二甲氧基苯乙酮盐酸盐CAS号: 671224-08-1分子式: C10H14ClNO3 分子量: 231.68IUPAC Name: 2-amino-1-(2,5-dimethoxyphenyl)ethanone;hydrochlorideSMILES: COC1=CC(=C(C=C1)OC)C(=O)CN.ClInChIKey: NOHFSXOLQDGUIM-UHFFFAOYSA-NInChI: 1S/C10H13NO3.ClH/c1-13-7-3-4-10(14-2)8(5-7)9(12)6-11;/h3-5H,6,11H2,1-2H3;1H
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对羟基苯甲酸癸酯CAS号: 69679-30-7分子式: C17H26O3 分子量: 278.39IUPAC Name: decyl 4-hydroxybenzoateSMILES: CCCCCCCCCCOC(=O)C1=CC=C(C=C1)OInChIKey: GMMXJVUYXPXLPY-UHFFFAOYSA-NInChI: 1S/C17H26O3/c1-2-3-4-5-6-7-8-9-14-20-17(19)15-10-12-16(18)13-11-15/h10-13,18H,2-9,14H2,1H3
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4-(1H-四唑-5-基)苯甲醛CAS号: 74815-22-8分子式: C8H6N4O 分子量: 174.16IUPAC Name: 4-(2H-tetrazol-5-yl)benzaldehydeSMILES: C1=CC(=CC=C1C=O)C2=NNN=N2InChIKey: SRGPTCYCHZMFOR-UHFFFAOYSA-NInChI: 1S/C8H6N4O/c13-5-6-1-3-7(4-2-6)8-9-11-12-10-8/h1-5H,(H,9,10,11,12)
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9,10-二丁氧基蒽CAS号: 76275-14-4分子式: C22H26O2 分子量: 322.44IUPAC Name: 9,10-dibutoxyanthraceneSMILES: CCCCOC1=C2C=CC=CC2=C(C3=CC=CC=C31)OCCCCInChIKey: KSMGAOMUPSQGTB-UHFFFAOYSA-NInChI: 1S/C22H26O2/c1-3-5-15-23-21-17-11-7-9-13-19(17)22(24-16-6-4-2)20-14-10-8-12-18(20)21/h7-14H,3-6,15-16H2,1-2H3
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25-二氨基嘧啶-4(3H)-酮CAS号: 77994-12-8分子式: C4H6N4O 分子量: 126.12IUPAC Name: 2,5-diamino-1H-pyrimidin-6-oneSMILES: C1=C(C(=O)NC(=N1)N)NInChIKey: BUXQSBATTZNERM-UHFFFAOYSA-NInChI: 1S/C4H6N4O/c5-2-1-7-4(6)8-3(2)9/h1H,5H2,(H3,6,7,8,9)
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76 22-二氟-2-（5-甲基吡啶-2-基）乙烷-1-醇CAS号: 780769-39-3分子式: C8H9F2NO 分子量: 173.16IUPAC Name: 2,2-difluoro-2-(5-methylpyridin-2-yl)ethanolSMILES: CC1=CN=C(C=C1)C(CO)(F)FInChIKey: SDJOKFADRDTWOE-UHFFFAOYSA-NInChI: 1S/C8H9F2NO/c1-6-2-3-7(11-4-6)8(9,10)5-12/h2-4,12H,5H2,1H3
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4-甲基吗啉 N-氧化物水合物CAS号: 80913-66-2分子式: C5H11NO2.xH2O 分子量: 117.14IUPAC Name: 4-methyl-4-oxidomorpholin-4-ium;hydrateSMILES: C[N+]1(CCOCC1)[O-].OInChIKey: WAZPLXZGZWWXDQ-UHFFFAOYSA-NInChI: 1S/C5H11NO2.H2O/c1-6(7)2-4-8-5-3-6;/h2-5H2,1H3;1H2
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4-硝基-2H-1,2,3-三唑CAS号: 84406-63-3分子式: C2H2N4O2 分子量: 114.06IUPAC Name: 4-nitro-2H-triazoleSMILES: C1=NNN=C1[N+](=O)[O-]InChIKey: YXFWFUSVDJIVIV-UHFFFAOYSA-NInChI: 1S/C2H2N4O2/c7-6(8)2-1-3-5-4-2/h1H,(H,3,4,5)
