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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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雷奈酸锶分子式: C12H6N2O8SSr2 分子量: 513.49IUPAC Name: distrontium;5-[bis(carboxylatomethyl)amino]-3-(carboxylatomethyl)-4-cyanothiophene-2-carboxylateSMILES: C(C1=C(SC(=C1C#N)N(CC(=O)[O-])CC(=O)[O-])C(=O)[O-])C(=O)[O-].[Sr+2].[Sr+2]InChIKey: XXUZFRDUEGQHOV-UHFFFAOYSA-JInChI: 1S/C12H10N2O8S.2Sr/c13-2-6-5(1-7(15)16)10(12(21)22)23-11(6)14(3-8(17)18)4-9(19)20;;/h1,3-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22);;/q;2*+2/p-4
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Coralyne chloride分子式: C22H22ClNO4 分子量: 399.87IUPAC Name: 2,3,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium;chlorideSMILES: CC1=C2C=C(C(=CC2=CC3=[N+]1C=CC4=CC(=C(C=C43)OC)OC)OC)OC.[Cl-]InChIKey: PDYBUYVOPAJLKP-UHFFFAOYSA-MInChI: 1S/C22H22NO4.ClH/c1-13-16-11-21(26-4)20(25-3)10-15(16)8-18-17-12-22(27-5)19(24-2)9-14(17)6-7-23(13)18;/h6-12H,1-5H3;1H/q+1;/p-1
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1,2-二油酰基-sn-甘油-3-磷酸乙醇胺-N-(生物素)(钠盐)CAS号: 384835-53-4 Compound CID : 156593867分子式: C51H92N3NaO10PS 分子量: 993.3SMILES: CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCCCC1C2C(CS1)NC(=O)N2)OC(=O)CCCCCCCC=CCCCCCCCC.[Na]InChIKey: BQZBJHZLJJOUSL-AOAFAMOJSA-NInChI: See more
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TUG-424CAS号: 1082058-99-8 Compound CID : 25150014分子式: C18H16O2 分子量: 264.32IUPAC Name: 3-[4-[2-(2-methylphenyl)ethynyl]phenyl]propanoic acidSMILES: CC1=CC=CC=C1C#CC2=CC=C(C=C2)CCC(=O)OInChIKey: FODHWOBAQBTTFS-UHFFFAOYSA-NInChI: 1S/C18H16O2/c1-14-4-2-3-5-17(14)12-10-15-6-8-16(9-7-15)11-13-18(19)20/h2-9H,11,13H2,1H3,(H,19,20)
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Fmoc-Gly-OH-¹³C₂,¹⁵NCAS号: 285978-13-4分子式: (H15N-Fmoc)13CH213CO2H 分子量: 300.28IUPAC Name: 2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)acetic acidSMILES: C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NCC(=O)OInChIKey: NDKDFTQNXLHCGO-KBBTWOTBSA-NInChI: 1S/C17H15NO4/c19-16(20)9-18-17(21)22-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15H,9-10H2,(H,18,21)(H,19,20)/i9+1,16+1,18+1
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L-甲硫氨酸-(甲基-¹³C,d₃)CAS号: 73488-65-0分子式: 13CD3SCH2CH2CH(NH2)CO2H 分子量: 153.22IUPAC Name: (2S)-2-amino-4-(trideuterio(113C)methylsulfanyl)butanoic acidSMILES: [2H][13C]([2H])([2H])SCC[C@H](N)C(O)=OInChIKey: FFEARJCKVFRZRR-ZIHWZSJBSA-NInChI: 1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/i1+1D3
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甘氨酸-1-¹³C,¹⁵NCAS号: 112898-03-0分子式: H215NCH213CO2H 分子量: 77.05IUPAC Name: 2-(15N)azanylacetic acidSMILES: C(C(=O)O)NInChIKey: DHMQDGOQFOQNFH-SUEIGJEOSA-NInChI: 1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/i2+1,3+1
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甘氨酸-¹³C₂,¹⁵NCAS号: 211057-02-2分子式: H215N13CH213CO2H 分子量: 78.05IUPAC Name: 2-(15N)azanylacetic acidSMILES: C(C(=O)O)NInChIKey: DHMQDGOQFOQNFH-VMIGTVKRSA-NInChI: 1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/i1+1,2+1,3+1
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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
