小分子和化合物库
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                        Fmoc-Freidinger′s lactamCAS号: 145484-45-3分子式: C25H28N2O5 分子量: 436.5IUPAC Name: (2S)-2-[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxopyrrolidin-1-yl]-4-methylpentanoic acidSMILES: CC(C)CC(C(=O)O)N1CCC(C1=O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24InChIKey: MPIWMZZNSZSFPD-YADHBBJMSA-NInChI: 1S/C25H28N2O5/c1-15(2)13-22(24(29)30)27-12-11-21(23(27)28)26-25(31)32-14-20-18-9-5-3-7-16(18)17-8-4-6-10-19(17)20/h3-10,15,20-22H,11-14H2,1-2H3,(H,26,31)(H,29,30)/t21-,22+/m1/s1
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                        香草酸分子式: C10H12O5 分子量: 212.2IUPAC Name: 2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acidSMILES: COC1=C(C=CC(=C1)CC(C(=O)O)O)OInChIKey: SVYIZYRTOYHQRE-UHFFFAOYSA-NInChI: 1S/C10H12O5/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-3,5,8,11-12H,4H2,1H3,(H,13,14)
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                        ARQ 621CAS号: 1095253-39-6分子式: C28H24Cl2FN5O2 分子量: 552.43IUPAC Name: N-(3-aminopropyl)-N-[(1R)-1-(3-anilino-7-chloro-4-oxoquinazolin-2-yl)but-3-ynyl]-3-chloro-2-fluorobenzamideSMILES: C#CCC(C1=NC2=C(C=CC(=C2)Cl)C(=O)N1NC3=CC=CC=C3)N(CCCN)C(=O)C4=C(C(=CC=C4)Cl)FInChIKey: UPJSUQWHUVLLNW-XMMPIXPASA-NInChI: 1S/C28H24Cl2FN5O2/c1-2-8-24(35(16-7-15-32)27(37)21-11-6-12-22(30)25(21)31)26-33-23-17-18(29)13-14-20(23)28(38)36(26)34-19-9-4-3-5-10-19/h1,3-6,9-14,17,24,34H,7-8,15-16,32H2/t24-/m1/s1
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                        Azido-PEG4-Val-Cit-PAB-OHCAS号: 2055024-64-9 Compound CID : 119058238分子式: C29H48N8O9 分子量: 652.8IUPAC Name: (2S)-2-[[(2S)-2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamideSMILES: CC(C)C(C(=O)NC(CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)CO)NC(=O)CCOCCOCCOCCOCCN=[N+]=[N-]InChIKey: AXRCLOURQJMPLC-AHWVRZQESA-NInChI: See more
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                        Patisiran sodiumCAS号: 1386913-72-9分子量: 13427.10 (AS: 6661.3; SS: 6765.8)SMILES: [Patisiran (sodium)]
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                        Amifostine thiolCAS号: 31098-42-7 Compound CID : 104807分子式: C5H14N2S 分子量: 134.24IUPAC Name: 2-(3-aminopropylamino)ethanethiolSMILES: C(CN)CNCCSInChIKey: YHPLKWQJMAYFCN-UHFFFAOYSA-NInChI: 1S/C5H14N2S/c6-2-1-3-7-4-5-8/h7-8H,1-6H2
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                        鱼藤酮分子式: C23H22O6 分子量: 394.42IUPAC Name: (1S,6R,13S)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-oneSMILES: CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OCInChIKey: JUVIOZPCNVVQFO-HBGVWJBISA-NInChI: 1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
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                        Radezolid,噁唑烷酮类抗生素CAS号: 869884-78-6 Compound CID : 11224409分子式: C22H23FN6O3 分子量: 438.45IUPAC Name: N-[[(5S)-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamideSMILES: CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)C3=CC=C(C=C3)CNCC4=NNN=C4)FInChIKey: BTTNOGHPGJANSW-IBGZPJMESA-NInChI: 1S/C22H23FN6O3/c1-14(30)25-12-19-13-29(22(31)32-19)18-6-7-20(21(23)8-18)16-4-2-15(3-5-16)9-24-10-17-11-26-28-27-17/h2-8,11,19,24H,9-10,12-13H2,1H3,(H,25,30)(H,26,27,28)/t19-/m0/s1
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                        (±)-儿茶精 水合物分子式: C15H14O6.xH2O 分子量: 290.27 (anhydrous basis)IUPAC Name: 2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triolSMILES: [H]O[H].O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3InChIKey: PFTAWBLQPZVEMU-UHFFFAOYSA-NInChI: 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2
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                        灌木远志酮 ACAS号: 38210-27-4分子式: C16H8O4 分子量: 264.23IUPAC Name: chromeno[4,3-b]chromene-6,7-dioneSMILES: C1=CC=C2C(=C1)C3=C(C(=O)C4=CC=CC=C4O3)C(=O)O2InChIKey: RFWULRHBGYKEEZ-UHFFFAOYSA-NInChI: 1S/C16H8O4/c17-14-9-5-1-3-7-11(9)19-15-10-6-2-4-8-12(10)20-16(18)13(14)15/h1-8H
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