小分子和化合物库
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Orteronel,抑制剂CAS号 : 566939-85-3 Compound CID : 9796590分子式: C18H17N3O2 分子量: 307.35IUPAC Name: 6-[(7S)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]-N-methylnaphthalene-2-carboxamideSMILES: CNC(=O)C1=CC2=C(C=C1)C=C(C=C2)C3(CCN4C3=CN=C4)OInChIKey: OZPFIJIOIVJZMN-SFHVURJKSA-NInChI: InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m0/s1
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TAK-700 (Orteronel),抑制剂CAS号 : 426219-18-3 Compound CID : 9883029分子式: C18H17N3O2 分子量: 307.35IUPAC Name: 6-(7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl)-N-methylnaphthalene-2-carboxamideSMILES: CNC(=O)C1=CC2=C(C=C1)C=C(C=C2)C3(CCN4C3=CN=C4)OInChIKey: OZPFIJIOIVJZMN-UHFFFAOYSA-NInChI: InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)
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16,17-alpha环氧孕烯醇酮CAS号 : 974-23-2分子式: C21H30O3 分子量: 330.46IUPAC Name: 1-[(1R,2S,4R,6S,7S,10S,11R,14S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanoneSMILES: CC(=O)C12C(O1)CC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)CInChIKey: UQVIXFCYKBWZPJ-XXHSLLPRSA-NInChI: InChI=1S/C21H30O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h4,14-18,23H,5-11H2,1-3H3/t14-,15+,16-,17-,18+,19-,20-,21+/m0/s1
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16,17-环氧黄体酮CAS号 : 1097-51-4分子式: C21H28O3 分子量: 328.45IUPAC Name: (1R,2S,4R,6S,7S,10S,11R)-6-acetyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-oneSMILES: CC(=O)C12C(O1)CC3C2(CCC4C3CCC5=CC(=O)CCC45C)CInChIKey: LHNVKVKZPHUYQO-SRWWVFQWSA-NInChI: InChI=1S/C21H28O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1
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TC-G 1004CAS号 : 1061747-72-5 Compound CID : 25074316分子式: C22H27N7O2 分子量: 421.5IUPAC Name: N-[2-(3,5-dimethylpyrazol-1-yl)-6-[6-(4-methoxypiperidin-1-yl)pyridin-2-yl]pyrimidin-4-yl]acetamideSMILES: CC1=CC(=NN1C2=NC(=CC(=N2)NC(=O)C)C3=NC(=CC=C3)N4CCC(CC4)OC)CInChIKey: JENSDTKXNVHSSN-UHFFFAOYSA-NInChI: InChI=1S/C22H27N7O2/c1-14-12-15(2)29(27-14)22-25-19(13-20(26-22)23-16(3)30)18-6-5-7-21(24-18)28-10-8-17(31-4)9-11-28/h5-7,12-13,17H,8-11H2,1-4H3,(H,23,25,26,30)
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LUF 5834,腺苷A2A和A2B受体部分激动剂CAS号 : 333962-91-7 Compound CID : 135543624分子式: C17H12N6OS 分子量: 348.38IUPAC Name: 2-amino-4-(4-hydroxyphenyl)-6-(1H-imidazol-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrileSMILES: C1=CC(=CC=C1C2=C(C(=NC(=C2C#N)SCC3=NC=CN3)N)C#N)OInChIKey: OFHKDLYFKPBXER-UHFFFAOYSA-NInChI: InChI=1S/C17H12N6OS/c18-7-12-15(10-1-3-11(24)4-2-10)13(8-19)17(23-16(12)20)25-9-14-21-5-6-22-14/h1-6,24H,9H2,(H2,20,23)(H,21,22)
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7-氯-4-羟基-2-苯基-1,8-萘啶CAS号 : 286411-09-4 Compound CID : 6105572分子式: C14H9N2OCl 分子量: 256.69IUPAC Name: 7-chloro-2-phenyl-1H-1,8-naphthyridin-4-oneSMILES: C1=CC=C(C=C1)C2=CC(=O)C3=C(N2)N=C(C=C3)ClInChIKey: JSCUNIPKMPNPFX-UHFFFAOYSA-NInChI: InChI=1S/C14H9ClN2O/c15-13-7-6-10-12(18)8-11(16-14(10)17-13)9-4-2-1-3-5-9/h1-8H,(H,16,17,18)
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CAY10680CAS号 : 1439488-21-7 Compound CID : 71680733分子式: C18H16N2O2S 分子量: 324.40IUPAC Name: N-(4-oxo-3,1-benzothiazin-2-yl)-4-phenylbutanamideSMILES: C1=CC=C(C=C1)CCCC(=O)NC2=NC3=CC=CC=C3C(=O)S2InChIKey: QMBOZLGNPMVERZ-UHFFFAOYSA-NInChI: InChI=1S/C18H16N2O2S/c21-16(12-6-9-13-7-2-1-3-8-13)20-18-19-15-11-5-4-10-14(15)17(22)23-18/h1-5,7-8,10-11H,6,9,12H2,(H,19,20,21)
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5'-氨基-5'- 脱氧腺苷CAS号 : 14365-44-7 Compound CID : 9816781分子式: C10H14N6O3 分子量: 266.26IUPAC Name: (2R,3S,4R,5R)-2-(aminomethyl)-5-(6-aminopurin-9-yl)oxolane-3,4-diolSMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CN)O)O)NInChIKey: GVSGUDGNTHCZHI-KQYNXXCUSA-NInChI: InChI=1S/C10H14N6O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1,11H2,(H2,12,13,14)/t4-,6-,7-,10-/m1/s1
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1-[2-(24-二氯苯基)-2-[(24-二氯苯基)甲氧基]乙基]-1H-咪唑CAS号 : 22916-47-8(DMSO)分子式: C18H14Cl4N2O 分子量: 416.13SMILES: ClC1=CC=C(COC(C[N]2C=CN=C2)C3=C(Cl)C=C(Cl)C=C3)C(=C1)Cl
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GaleteroneCAS号 : 851983-85-2(DMSO)分子式: C26H32N2O 分子量: 388.55SMILES: CC12CCC(O)CC1=CCC3C2CCC4(C)C3CC=C4[N]5C=NC6=C5C=CC=C6
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