小分子和化合物库
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YO-01027,γ分泌酶抑制剂CAS号: 209984-56-5 Compound CID : 11454028分子式: C26H23F2N3O3 分子量: 463.48IUPAC Name: (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanamideSMILES: CC(C(=O)NC1C2=CC=CC=C2C3=CC=CC=C3N(C1=O)C)NC(=O)CC4=CC(=CC(=C4)F)FInChIKey: QSHGISMANBKLQL-OWJWWREXSA-NInChI: 1S/C26H23F2N3O3/c1-15(29-23(32)13-16-11-17(27)14-18(28)12-16)25(33)30-24-21-9-4-3-7-19(21)20-8-5-6-10-22(20)31(2)26(24)34/h3-12,14-15,24H,13H2,1-2H3,(H,29,32)(H,30,33)/t15-,24-/m0/s1
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玉米素核苷分子式: C15H21N5O5 分子量: 351.36IUPAC Name: (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]purin-9-yl]oxolane-3,4-diolSMILES: C\C(CO)=C/CNc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3OInChIKey: GOSWTRUMMSCNCW-HNNGNKQASA-NInChI: 1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1
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肾上腺甾酮CAS号: 382-45-6分子式: C19H24O3 分子量: 300.4IUPAC Name: (8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11,17-trioneSMILES: CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4=O)CInChIKey: RZRPTBIGEANTGU-IRIMSJTPSA-NInChI: 1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,17H,3-8,10H2,1-2H3/t13-,14-,17+,18-,19-/m0/s1
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双甲脒CAS号: 33089-61-1 EC号: 251-375-4分子式: C19H23N3 分子量: 293.41IUPAC Name: N'-(2,4-dimethylphenyl)-N-[(2,4-dimethylphenyl)iminomethyl]-N-methylmethanimidamideSMILES: CC1=CC(=C(C=C1)N=CN(C)C=NC2=C(C=C(C=C2)C)C)CInChIKey: QXAITBQSYVNQDR-UHFFFAOYSA-NInChI: 1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3
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N,N'-双(3-氨丙基)乙二胺CAS号: 10563-26-5 EC号: 234-147-9分子式: C8H22N4 分子量: 174.29IUPAC Name: N'-[2-(3-aminopropylamino)ethyl]propane-1,3-diamineSMILES: C(CN)CNCCNCCCNInChIKey: RXFCIXRFAJRBSG-UHFFFAOYSA-NInChI: 1S/C8H22N4/c9-3-1-5-11-7-8-12-6-2-4-10/h11-12H,1-10H2
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15-(Boc-氨基)-4,7,10,13-四氧杂十五烷酸CAS号: 756525-91-4分子式: C16H31NO8 分子量: 365.42IUPAC Name: 3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acidSMILES: CC(C)(C)OC(=O)NCCOCCOCCOCCOCCC(=O)OInChIKey: YEIYIPDFZMLJQH-UHFFFAOYSA-NInChI: 1S/C16H31NO8/c1-16(2,3)25-15(20)17-5-7-22-9-11-24-13-12-23-10-8-21-6-4-14(18)19/h4-13H2,1-3H3,(H,17,20)(H,18,19)
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17,21-二丙酸倍他米松酯分子式: C28H37FO7 分子量: 504.59IUPAC Name: [2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoateSMILES: CCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)OC(=O)CCInChIKey: CIWBQSYVNNPZIQ-XYWKZLDCSA-NInChI: See more
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倍他米松21-磷酸二钠盐分子式: C22H28FNa2O8P 分子量: 516.4IUPAC Name: disodium;[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphateSMILES: CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COP(=O)([O-])[O-])O)C)O)F)C.[Na+].[Na+]InChIKey: PLCQGRYPOISRTQ-LWCNAHDDSA-LInChI: See more
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变色酸2B分子式: C16H9N3Na2O10S2 分子量: 513.37IUPAC Name: disodium;4,5-dihydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonateSMILES: C1=CC(=CC=C1N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])O)O)[N+](=O)[O-].[Na+].[Na+]InChIKey: AXUUHWJXDWBCSG-UHFFFAOYSA-LInChI: 1S/C16H11N3O10S2.2Na/c20-12-7-11(30(24,25)26)5-8-6-13(31(27,28)29)15(16(21)14(8)12)18-17-9-1-3-10(4-2-9)19(22)23;;/h1-7,20-21H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2
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环磷酰胺,一水分子式: C7H15Cl2N2O2P·H2O 分子量: 279.1IUPAC Name: N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;hydrateSMILES: C1CNP(=O)(OC1)N(CCCl)CCCl.OInChIKey: PWOQRKCAHTVFLB-UHFFFAOYSA-NInChI: 1S/C7H15Cl2N2O2P.H2O/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14;/h1-7H2,(H,10,12);1H2
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(S)-(+)-喜树碱CAS号: 7689-03-4分子式: C20H16N2O4 分子量: 348.35IUPAC Name: (19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dioneSMILES: CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)OInChIKey: VSJKWCGYPAHWDS-FQEVSTJZSA-NInChI: 1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1
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