小分子和化合物库
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人血管紧张素 I 乙酸盐 水合物CAS号 : 70937-97-2 Compound CID : 129893887分子式: C62H89N17O14·xC2H4O2·yH2O 分子量: 1296.48 (anhydrous,free base)IUPAC Name: acetic acid;(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid;hydrateSMILES: CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CC4=CN=CN4)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)N.CC(=O)O.OInChIKey: GQMWNZUFNXZMDE-TYQYNJATSA-NInChI: InChI=1S/C62H89N17O14.C2H4O2.H2O/c1-7-35(6)51(78-56(87)44(25-37-17-19-40(80)20-18-37)74-58(89)50(34(4)5)77-53(84)42(15-11-21-68-62(64)65)71-52(83)41(63)28-49(81)82)59(90)75-46(27-39-30-67-32-70-39)60(91)79-22-12-16-48(79)57(88)73-43(24-36-13-9-8-10-14-36)54(85)72-45(26-38-29-66-31-69-38)55(86)76-47(61(92)93)23-33(2)3;1-2(3)4;/h8-10,13-14,17-20,29-35,41-48,50-51,80H,7,11-12,15-16,21-28,63H2,1-6H3,(H,66,69)(H,67,70)(H,71,83)(H,72,85)(H,73,88)(H,74,89)(H,75,90)(H,76,86)(H,77,84)(H,78,87)(H,81,82)(H,92,93)(H4,64,65,68);1H3,(H,3,4);1H2/t35-,41-,42-,43-,44-,45-,46-,47-,48-,50-,51-;;/m0../s1
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N -琥珀酰亚胺4 -叠氮- 2,3,5,6-四氟苯甲酸CAS号 : 126695-58-7 Compound CID : 2762579分子式: C11H4F4O4 分子量: 332.167IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 4-azido-2,3,5,6-tetrafluorobenzoateSMILES: C1CC(=O)N(C1=O)OC(=O)C2=C(C(=C(C(=C2F)F)N=[N+]=[N-])F)FInChIKey: HCTLWQSYGIBOFM-UHFFFAOYSA-NInChI: InChI=1S/C11H4F4N4O4/c12-6-5(7(13)9(15)10(8(6)14)17-18-16)11(22)23-19-3(20)1-2-4(19)21/h1-2H2
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AEE788 (NVP-AEE788),EGFR和VEGFR抑制剂CAS号 : 497839-62-0 Compound CID : 10297043分子式: C27H32N6 分子量: 440.58IUPAC Name: 6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amineSMILES: CCN1CCN(CC1)CC2=CC=C(C=C2)C3=CC4=C(N3)N=CN=C4NC(C)C5=CC=CC=C5InChIKey: OONFNUWBHFSNBT-HXUWFJFHSA-NInChI: InChI=1S/C27H32N6/c1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31)/t20-/m1/s1
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3,3',5-三碘-L-甲状腺素钠分子式: C15H11I3NNaO4 分子量: 672.96IUPAC Name: sodium;(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoateSMILES: C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(C(=O)[O-])N)I)I)O.[Na+]InChIKey: SBXXSUDPJJJJLC-YDALLXLXSA-MInChI: InChI=1S/C15H12I3NO4.Na/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22;/h1-4,6,12,20H,5,19H2,(H,21,22);/q;+1/p-1/t12-;/m0./s1
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胆酸甲酯分子式: C25H42O5 分子量: 422.61IUPAC Name: methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoateSMILES: CC(CCC(=O)OC)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)CInChIKey: DLYVTEULDNMQAR-SRNOMOOLSA-NInChI: InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19+,20-,21+,23+,24+,25-/m1/s1
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氧化型辅酶II 二钠(β-NADP-Na₂)CAS号 : 24292-60-2 Compound CID : 2734411分子式: C21H26N7Na2O17P3 分子量: 787.37IUPAC Name: disodium;[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphateSMILES: C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)([O-])[O-])O)O)O)C(=O)N.[Na+].[Na+]InChIKey: WSDDJLMGYRLUKR-WUEGHLCSSA-LInChI: InChI=1S/C21H28N7O17P3.2Na/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32;;/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39);;/q;2*+1/p-2/t10-,11-,13-,14-,15-,16-,20-,21-;;/m1../s1
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氨基九甘醇单甲醚CAS号 : 211859-73-3 Compound CID : 23501889分子式: C19H41NO9 分子量: 427.53IUPAC Name: 2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamineSMILES: COCCOCCOCCOCCOCCOCCOCCOCCOCCNInChIKey: FYQAZBUDEOSOFG-UHFFFAOYSA-NInChI: InChI=1S/C19H41NO9/c1-21-4-5-23-8-9-25-12-13-27-16-17-29-19-18-28-15-14-26-11-10-24-7-6-22-3-2-20/h2-20H2,1H3
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3-[2-[2-(2-叠氮基乙氧基)乙氧基]乙氧基]丙酸叔丁酯CAS号 : 252881-73-5 Compound CID : 60146206分子式: C13H25N3O5 分子量: 303.35IUPAC Name: tert-butyl 3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propanoateSMILES: CC(C)(C)OC(=O)CCOCCOCCOCCN=[N+]=[N-]InChIKey: QUSLQIYNPWASRR-UHFFFAOYSA-NInChI: InChI=1S/C13H25N3O5/c1-13(2,3)21-12(17)4-6-18-8-10-20-11-9-19-7-5-15-16-14/h4-11H2,1-3H3
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盐酸奈必洛尔CAS号 : 152520-56-4 Compound CID : 11626384分子式: C22H25F2NO4·HCl 分子量: 441.9IUPAC Name: (1S)-1-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-[[(2S)-2-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethyl]amino]ethanol;hydrochlorideSMILES: C1CC2=C(C=CC(=C2)F)OC1C(CNCC(C3CCC4=C(O3)C=CC(=C4)F)O)O.ClInChIKey: JWEXHQAEWHKGCW-BIISKSHESA-NInChI: InChI=1S/C22H25F2NO4.ClH/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22;/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2;1H/t17-,18-,21-,22+;/m0./s1
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