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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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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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磺草酮CAS号: 99105-77-8 Compound CID : 91760分子式: C14H13ClO5S 分子量: 328.77IUPAC Name: 2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dioneSMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)ClInChIKey: PQTBTIFWAXVEPB-UHFFFAOYSA-NInChI: 1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
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烯效唑CAS号: 83657-22-1分子式: C15H18ClN3O 分子量: 291.78IUPAC Name: (E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-olSMILES: CC(C)(C)C(C(=CC1=CC=C(C=C1)Cl)N2C=NC=N2)OInChIKey: YNWVFADWVLCOPU-MDWZMJQESA-NInChI: 1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3/b13-8+
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厄达替尼（JNJ-42756493）CAS号: 1346242-81-6 EC号: 807-395-6分子式: C25H30N6O2 分子量: 446.54IUPAC Name: N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamineSMILES: CC(C)NCCN(C1=CC2=NC(=CN=C2C=C1)C3=CN(N=C3)C)C4=CC(=CC(=C4)OC)OCInChIKey: OLAHOMJCDNXHFI-UHFFFAOYSA-NInChI: 1S/C25H30N6O2/c1-17(2)26-8-9-31(20-10-21(32-4)13-22(11-20)33-5)19-6-7-23-24(12-19)29-25(15-27-23)18-14-28-30(3)16-18/h6-7,10-17,26H,8-9H2,1-5H3
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D-葡萄糖-¹³C₆,1,2,3,4,5,6,6-d₇CAS号: 201417-01-8分子式: 13C6H5D7O6 分子量: 193.15IUPAC Name: (2R,3S,4R,5R)-1,2,3,4,5,6,6-heptadeuterio-2,3,4,5,6-pentahydroxy(1,2,3,4,5,6-13C6)hexan-1-oneSMILES: C(C(C(C(C(C=O)O)O)O)O)OInChIKey: GZCGUPFRVQAUEE-VVZLUFAVSA-NInChI: 1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1/i1+1D,2+1D2,3+1D,4+1D,5+1D,6+1D
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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
