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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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β-谷甾醇乙酸酯(含菜油甾醇乙酸酯)CAS号: 915-05-9分子式: C31H52O2 分子量: 456.76IUPAC Name: [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetateSMILES: CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C)C(C)CInChIKey: PBWOIPCULUXTNY-LBKBYZTLSA-NInChI: 1S/C31H52O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h11,20-21,23,25-29H,8-10,12-19H2,1-7H3/t21-,23-,25+,26+,27-,28+,29+,30+,31-/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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咪鲜安CAS号: 67747-09-5 EC号: 266-994-5分子式: C15H16Cl3N3O2 分子量: 376.67IUPAC Name: N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamideSMILES: CCCN(CCOC1=C(C=C(C=C1Cl)Cl)Cl)C(=O)N2C=CN=C2InChIKey: TVLSRXXIMLFWEO-UHFFFAOYSA-NInChI: 1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3
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L-异亮氨酸-15NCAS号: 59935-30-7分子式: C6H1315NO2 分子量: 132.17IUPAC Name: (2S,3S)-2-(15N)azanyl-3-methylpentanoic acidSMILES: CCC(C)C(C(=O)O)NInChIKey: AGPKZVBTJJNPAG-NNXLWEQRSA-NInChI: 1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1/i7+1
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L-丙氨酸-15NCAS号: 25713-23-9分子式: C3H715NO2 分子量: 90.09IUPAC Name: (2S)-2-(15N)azanylpropanoic acidSMILES: CC(C(=O)O)NInChIKey: QNAYBMKLOCPYGJ-GZPBOPPUSA-NInChI: 1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1/i4+1
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α-L-天冬酰胺-15N 一水合物CAS号: 204451-47-8分子式: C4H815NNO3· H2O 分子量: 151.13IUPAC Name: 2,4-diamino-4-oxobutanoic acid;hydrateSMILES: C(C(C(=O)O)N)C(=O)N.OInChIKey: RBMGJIZCEWRQES-UHFFFAOYSA-NInChI: 1S/C4H8N2O3.H2O/c5-2(4(8)9)1-3(6)7;/h2H,1,5H2,(H2,6,7)(H,8,9);1H2
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羧苄青霉素 二钠盐分子式: C17H16N2O6SNa2 分子量: 422.36IUPAC Name: disodium;(2S,5R,6R)-6-[(2-carboxylato-2-phenylacetyl)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=CC=C3)C(=O)[O-])C(=O)[O-])C.[Na+].[Na+]InChIKey: RTYJTGSCYUUYAL-YCAHSCEMSA-LInChI: 1S/C17H18N2O6S.2Na/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8;;/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25);;/q;2*+1/p-2/t9?,10-,11+,14-;;/m1../s1
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PseudouridimycinCAS号: 1566586-52-4 Compound CID : 72792467分子式: C17H26N8O9 分子量: 486.44SMILES: C1=C(C(=O)NC(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)CNC(=O)[C@H](CCC(=O)N)N(C(=O)CN=C(N)N)O)O)O
