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小分子和化合物库
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丹参素钠CAS号 : 67920-52-9 Compound CID : 23711819分子式: C9H9NaO5 分子量: 220.15IUPAC Name: sodium;3-(3,4-dihydroxyphenyl)-2-hydroxypropanoateSMILES: C1=CC(=C(C=C1CC(C(=O)[O-])O)O)O.[Na+]InChIKey: ZMMKVDBZTXUHFO-UHFFFAOYSA-MInChI: InChI=1S/C9H10O5.Na/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14;/h1-3,8,10-12H,4H2,(H,13,14);/q;+1/p-1
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Amoxicillin SodiumCAS号 : 34642-77-8 Compound CID : 23663126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: InChI=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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去氢胆酸分子式: C24H34O5 分子量: 402.52IUPAC Name: (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acidSMILES: CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2C(=O)CC4C3(CCC(=O)C4)C)CInChIKey: OHXPGWPVLFPUSM-KLRNGDHRSA-NInChI: InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1
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硫酸阿托品一水合物分子式: C34H46N2O6.H2SO4.H2O 分子量: 694.83IUPAC Name: [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;sulfuric acid;hydrateSMILES: CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.O.OS(=O)(=O)OInChIKey: JPKKQJKQTPNWTR-BRYCGAMXSA-NInChI: InChI=1S/2C17H23NO3.H2O4S.H2O/c2*1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;1-5(2,3)4;/h2*2-6,13-16,19H,7-11H2,1H3;(H2,1,2,3,4);1H2/t2*13-,14+,15?,16?;;
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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: InChI=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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柠檬酸铵分子式: C6H17N3O7 分子量: 243.22IUPAC Name: triazanium;2-hydroxypropane-1,2,3-tricarboxylateSMILES: C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[NH4+].[NH4+].[NH4+]InChIKey: YWYZEGXAUVWDED-UHFFFAOYSA-NInChI: InChI=1S/C6H8O7.3H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*1H3
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N-乙酰-L-蛋氨酸(NAM)分子式: C7H13NO3S 分子量: 191.25IUPAC Name: (2S)-2-acetamido-4-methylsulfanylbutanoic acidSMILES: CC(=O)NC(CCSC)C(=O)OInChIKey: XUYPXLNMDZIRQH-LURJTMIESA-NInChI: InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1
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L-精氨酸盐酸盐分子式: C6H14N4O2·HCl 分子量: 210.66IUPAC Name: (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;hydrochlorideSMILES: Cl[H].N[C@@H](CCCNC(N)=N)C(O)=OInChIKey: KWTQSFXGGICVPE-WCCKRBBISA-NInChI: InChI=1S/C6H14N4O2.ClH/c7-4(5(11)12)2-1-3-10-6(8)9;/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);1H/t4-;/m0./s1
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腈菌唑CAS号 : 88671-89-0 Compound CID : 6336分子式: C15H17ClN4 分子量: 288.78IUPAC Name: 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrileSMILES: CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)ClInChIKey: HZJKXKUJVSEEFU-UHFFFAOYSA-NInChI: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3
