小分子和化合物库
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SB590885,B-Raf激酶抑制剂CAS号 : 405554-55-4 Compound CID : 135421339分子式: C27H27N5O2 分子量: 453.54IUPAC Name: (NE)-N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamineSMILES: CN(C)CCOC1=CC=C(C=C1)C2=NC(=C(N2)C3=CC=NC=C3)C4=CC5=C(C=C4)C(=NO)CC5InChIKey: MLSAQOINCGAULQ-QFMPWRQOSA-NInChI: InChI=1S/C27H27N5O2/c1-32(2)15-16-34-22-7-3-19(4-8-22)27-29-25(18-11-13-28-14-12-18)26(30-27)21-5-9-23-20(17-21)6-10-24(23)31-33/h3-5,7-9,11-14,17,33H,6,10,15-16H2,1-2H3,(H,29,30)/b31-24+
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烟曲霉素CAS号 : 23110-15-8 Compound CID : 6917655分子式: C26H34O7 分子量: 458.54IUPAC Name: (2E,4E,6E,8E)-10-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acidSMILES: CC(=CCC1C(O1)(C)C2C(C(CCC23CO3)OC(=O)C=CC=CC=CC=CC(=O)O)OC)CInChIKey: NGGMYCMLYOUNGM-CSDLUJIJSA-NInChI: InChI=1S/C26H34O7/c1-18(2)13-14-20-25(3,33-20)24-23(30-4)19(15-16-26(24)17-31-26)32-22(29)12-10-8-6-5-7-9-11-21(27)28/h5-13,19-20,23-24H,14-17H2,1-4H3,(H,27,28)/b7-5+,8-6+,11-9+,12-10+/t19-,20-,23-,24-,25+,26+/m1/s1
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TNP 470CAS号 : 129298-91-5 Compound CID : 369976分子式: C19H28CINO6 分子量: 401.88IUPAC Name: [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamateSMILES: CC(=CCC1C(O1)(C)C2C(C(CCC23CO3)OC(=O)NC(=O)CCl)OC)CInChIKey: MSHZHSPISPJWHW-PVDLLORBSA-NInChI: InChI=1S/C19H28ClNO6/c1-11(2)5-6-13-18(3,27-13)16-15(24-4)12(7-8-19(16)10-25-19)26-17(23)21-14(22)9-20/h5,12-13,15-16H,6-10H2,1-4H3,(H,21,22,23)/t12-,13-,15-,16-,18+,19+/m1/s1
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RAF709CAS号 : 1628838-42-5 Compound CID : 90408826分子式: C28H29F3N4O4 分子量: 542.55IUPAC Name: N-[6-methyl-5-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridin-3-yl]pyridin-3-yl]-3-(trifluoromethyl)benzamideSMILES: CC1=C(C=C(C=N1)NC(=O)C2=CC(=CC=C2)C(F)(F)F)C3=CC(=C(N=C3)OC4CCOCC4)N5CCOCC5InChIKey: FYNMINFUAIDIFL-UHFFFAOYSA-NInChI: InChI=1S/C28H29F3N4O4/c1-18-24(15-22(17-32-18)34-26(36)19-3-2-4-21(13-19)28(29,30)31)20-14-25(35-7-11-38-12-8-35)27(33-16-20)39-23-5-9-37-10-6-23/h2-4,13-17,23H,5-12H2,1H3,(H,34,36)
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Agerafenib (RXDX-105)CAS号 : 1188910-76-0(DMSO)分子式: C24H22F3N5O5 分子量: 517.46SMILES: COC1=CC2=NC=NC(=C2C=C1OC)OC3=CC(=CC=C3)NC(=O)NC4=NOC(=C4)C(C)(C)C(F)(F)F
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GDC-0879CAS号 : 905281-76-7(DMSO)分子式: C19H18N4O2 分子量: 334.37SMILES: OCC[N]1C=C(C2=CC=C\3C(=C2)CCC3=N\O)C(=N1)C4=CC=NC=C4
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GW5074CAS号 : 220904-83-6(DMSO)分子式: C15H8Br2INO2 分子量: 520.94SMILES: OC1=C(Br)C=C(C=C1Br)C=C2C(=O)NC3=CC=C(I)C=C23
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OSI-930CAS号 : 728033-96-3(DMSO)分子式: C22H16F3N3O2S 分子量: 443.44SMILES: FC(F)(F)OC1=CC=C(NC(=O)C2=C(NCC3=CC=NC4=CC=CC=C34)C=CS2)C=C1
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PD184352 (CI-1040)CAS号 : 212631-79-3(DMSO)分子式: C17H14ClF2IN2O2 分子量: 478.67SMILES: FC1=CC=C(C(=O)NOCC2CC2)C(=C1F)NC3=CC=C(I)C=C3Cl
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PLX-4720CAS号 : 918505-84-7(DMSO)分子式: C17H14ClF2N3O3S 分子量: 413.83SMILES: CCC[S](=O)(=O)NC1=CC=C(F)C(=C1F)C(=O)C2=C[NH]C3=NC=C(Cl)C=C23
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RAF265 (CHIR-265)CAS号 : 927880-90-8(DMSO)分子式: C24H16F6N6O 分子量: 518.41SMILES: C[N]1C(=NC2=C1C=CC(=C2)OC3=CC=NC(=C3)C4=NC=C([NH]4)C(F)(F)F)NC5=CC=C(C=C5)C(F)(F)F
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SB590885CAS号 : 405554-55-4(DMSO)分子式: C27H27N5O2 分子量: 453.54SMILES: CN(C)CCOC1=CC=C(C=C1)C2=NC(=C([NH]2)C3=CC=C\4C(=C3)CCC4=N\O)C5=CC=NC=C5
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