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: See moreSMILES: 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: See more
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                        (+)-假木贼碱盐酸盐CAS号: 53912-89-3分子式: C10H15ClN2 分子量: 198.69IUPAC Name: 3-[(2S)-piperidin-2-yl]pyridine;hydrochlorideSMILES: C1CCNC(C1)C2=CN=CC=C2.ClInChIKey: VTMZQNZVYCJLGG-PPHPATTJSA-NInChI: 1S/C10H14N2.ClH/c1-2-7-12-10(5-1)9-4-3-6-11-8-9;/h3-4,6,8,10,12H,1-2,5,7H2;1H/t10-;/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: 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: 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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                        拉曲吡啶二盐酸盐CAS号: 97657-92-6 Compound CID : 23729232分子式: C21H25N3·2HCl 分子量: 392.37IUPAC Name: 2,8-dimethyl-5-[2-(6-methylpyridin-3-yl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;dihydrochlorideSMILES: CC1=CC2=C(C=C1)N(C3=C2CN(CC3)C)CCC4=CN=C(C=C4)C.Cl.ClInChIKey: GTWLIQOLGOZTLF-UHFFFAOYSA-NInChI: 1S/C21H25N3.2ClH/c1-15-4-7-20-18(12-15)19-14-23(3)10-9-21(19)24(20)11-8-17-6-5-16(2)22-13-17;;/h4-7,12-13H,8-11,14H2,1-3H3;2*1H
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                        3,3',5-三碘-L-甲状腺素钠CAS号: 55-06-1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: 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CAS号: 1448-36-8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: 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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                        Mastoparan 17,蜂毒肽CAS号: 145854-61-1分子式: C70H132N20O15 分子量: 1493.92IUPAC Name: See moreSMILES: CCC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)N)NInChIKey: TUCDQOGRFHOSKG-ZWFWRLIFSA-NInChI: See more
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                        Mc-MMAD,强效微管蛋白抑制剂CAS号: 1401963-15-2 Compound CID : 78357802分子式: C51H77N7O9S 分子量: 964.26IUPAC Name: See moreSMILES: CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(CC2=CC=CC=C2)C3=NC=CS3)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C(=O)CCCCCN4C(=O)C=CC4=OInChIKey: OZUQLKHIIRUJRZ-PGBUMTRMSA-NInChI: See more
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