小分子和化合物库
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Amoxicillin SodiumCAS号: 34642-77-8分子式: C16H18N3O5S.Na 分子量: 387.39IUPAC Name: sodium;(2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylateSMILES: CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)[O-])C.[Na+]InChIKey: BYHDFCISJXIVBV-YWUHCJSESA-MInChI: 1S/C16H19N3O5S.Na/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7;/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24);/q;+1/p-1/t9-,10-,11+,14-;/m1./s1
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63 反式-2-(3-氯-5-氟苯基)环丙烷-1-羧酸CAS号: 2227899-38-7 Compound CID : 155905706分子式: C10H8ClFO2 分子量: 214.62IUPAC Name: (1R,2R)-2-(3-chloro-5-fluorophenyl)cyclopropane-1-carboxylic acidSMILES: C1C(C1C(=O)O)C2=CC(=CC(=C2)Cl)FInChIKey: RNQXIRVGVKKDHI-DTWKUNHWSA-NInChI: 1S/C10H8ClFO2/c11-6-1-5(2-7(12)3-6)8-4-9(8)10(13)14/h1-3,8-9H,4H2,(H,13,14)/t8-,9+/m0/s1
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(R,R)-(-)-2,3-丁二醇CAS号: 24347-58-8分子式: C4H10O2 分子量: 90.12IUPAC Name: (2R,3R)-butane-2,3-diolSMILES: CC(C(C)O)OInChIKey: OWBTYPJTUOEWEK-QWWZWVQMSA-NInChI: 1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m1/s1
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4-甲氧基肉桂酸-2-乙基己酯CAS号: 5466-77-3分子式: C18H26O3 分子量: 290.4IUPAC Name: 2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoateSMILES: CCCCC(CC)COC(=O)C=CC1=CC=C(C=C1)OCInChIKey: YBGZDTIWKVFICR-JLHYYAGUSA-NInChI: 1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+
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二十碳五烯酸乙酯CAS号: 86227-47-6分子式: C22H34O2 分子量: 330.51IUPAC Name: ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoateSMILES: CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCCInChIKey: SSQPWTVBQMWLSZ-AAQCHOMXSA-NInChI: 1S/C22H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-21H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-
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3,5-二甲基苯甲醛CAS号: 5779-95-3分子式: C9H10O 分子量: 134.18IUPAC Name: 3,5-dimethylbenzaldehydeSMILES: CC1=CC(=CC(=C1)C=O)CInChIKey: NBEFMISJJNGCIZ-UHFFFAOYSA-NInChI: 1S/C9H10O/c1-7-3-8(2)5-9(4-7)6-10/h3-6H,1-2H3
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2-异丙基-5-甲基茴香醚CAS号: 1076-56-8分子式: C11H16O 分子量: 164.25IUPAC Name: 2-methoxy-4-methyl-1-propan-2-ylbenzeneSMILES: CC1=CC(=C(C=C1)C(C)C)OCInChIKey: LSQXNMXDFRRDSJ-UHFFFAOYSA-NInChI: 1S/C11H16O/c1-8(2)10-6-5-9(3)7-11(10)12-4/h5-8H,1-4H3
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