小分子和化合物库
选项
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N,N-二甲基鸟苷分子式: C12H17N5O5 分子量: 311.3IUPAC Name: 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylamino)-1H-purin-6-oneSMILES: CN(C)C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)OInChIKey: RSPURTUNRHNVGF-IOSLPCCCSA-NInChI: 1S/C12H17N5O5/c1-16(2)12-14-9-6(10(21)15-12)13-4-17(9)11-8(20)7(19)5(3-18)22-11/h4-5,7-8,11,18-20H,3H2,1-2H3,(H,14,15,21)/t5-,7-,8-,11-/m1/s1
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3-(N-对甲苯磺酰基-L-丙氨酰氧基)-5-苯基吡咯CAS号: 99740-00-8分子式: C20H20N2O4S 分子量: 383.47IUPAC Name: (5-phenyl-1H-pyrrol-3-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]propanoateSMILES: CC1=CC=C(C=C1)S(=O)(=O)NC(C)C(=O)OC2=CNC(=C2)C3=CC=CC=C3InChIKey: VZALJYJCTCKOHO-HNNXBMFYSA-NInChI: 1S/C20H20N2O4S/c1-14-8-10-18(11-9-14)27(24,25)22-15(2)20(23)26-17-12-19(21-13-17)16-6-4-3-5-7-16/h3-13,15,21-22H,1-2H3/t15-/m0/s1
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培哚普利叔丁胺盐CAS号: 107133-36-8 Compound CID : 441313分子式: C23H43N3O5 分子量: 441.6IUPAC Name: (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;2-methylpropan-2-amineSMILES: CCCC(C(=O)OCC)NC(C)C(=O)N1C2CCCCC2CC1C(=O)O.CC(C)(C)NInChIKey: IYNMDWMQHSMDDE-MHXJNQAMSA-NInChI: 1S/C19H32N2O5.C4H11N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1
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帕瑞昔布钠CAS号: 198470-85-8 Compound CID : 15895902分子式: C19H17N2NaO4S 分子量: 392.4IUPAC Name: sodium;[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonyl-propanoylazanideSMILES: CCC(=O)[N-]S(=O)(=O)C1=CC=C(C=C1)C2=C(ON=C2C3=CC=CC=C3)C.[Na+]InChIKey: HQPVVKXJNZEAFW-UHFFFAOYSA-MInChI: 1S/C19H18N2O4S.Na/c1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)25-20-19(18)15-7-5-4-6-8-15;/h4-12H,3H2,1-2H3,(H,21,22);/q;+1/p-1
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培美曲赛二钠七水合物分子式: C20H33N5Na2O13 分子量: 597.49IUPAC Name: disodium;(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate;heptahydrateSMILES: C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)[O-])C(=O)[O-].O.O.O.O.O.O.O.[Na+].[Na+]InChIKey: QJVSMHJWAOSBMD-MYXYZBIASA-LInChI: See more
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盐酸普拉格雷CAS号: 389574-19-0 Compound CID : 10158453分子式: C20H21ClFNO3S 分子量: 409.9IUPAC Name: [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate;hydrochlorideSMILES: CC(=O)OC1=CC2=C(S1)CCN(C2)C(C3=CC=CC=C3F)C(=O)C4CC4.ClInChIKey: JALHGCPDPSNJNY-UHFFFAOYSA-NInChI: 1S/C20H20FNO3S.ClH/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21;/h2-5,10,13,19H,6-9,11H2,1H3;1H
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PYR-41,泛素激活酶(E1)抑制剂CAS号: 418805-02-4 Compound CID : 5335621分子式: C17H13N3O7 分子量: 371.3IUPAC Name: ethyl 4-[(4Z)-4-[(5-nitrofuran-2-yl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoateSMILES: CCOC(=O)C1=CC=C(C=C1)N2C(=O)C(=CC3=CC=C(O3)[N+](=O)[O-])C(=O)N2InChIKey: ARGIPZKQJGFSGQ-LCYFTJDESA-NInChI: 1S/C17H13N3O7/c1-2-26-17(23)10-3-5-11(6-4-10)19-16(22)13(15(21)18-19)9-12-7-8-14(27-12)20(24)25/h3-9H,2H2,1H3,(H,18,21)/b13-9-
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9-[(苯氧基)羰基]-10甲基三氟甲酰胺磺酸盐CAS号: 161006-14-0 Compound CID : 15476282分子式: C22H16F3NO5S 分子量: 463.43IUPAC Name: phenyl 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonateSMILES: C[N+]1=C2C=CC=CC2=C(C3=CC=CC=C31)C(=O)OC4=CC=CC=C4.C(F)(F)(F)S(=O)(=O)[O-]InChIKey: RPYQDSABWVKCEJ-UHFFFAOYSA-MInChI: 1S/C21H16NO2.CHF3O3S/c1-22-18-13-7-5-11-16(18)20(17-12-6-8-14-19(17)22)21(23)24-15-9-3-2-4-10-15;2-1(3,4)8(5,6)7/h2-14H,1H3;(H,5,6,7)/q+1;/p-1
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RG7834CAS号: 2072057-17-9 Compound CID : 118261815分子式: C22H27NO6 分子量: 401.45IUPAC Name: (6S)-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acidSMILES: CC(C)C1CC2=CC(=C(C=C2C3=CC(=O)C(=CN13)C(=O)O)OC)OCCCOCInChIKey: KBXLMOYQNDMHQT-KRWDZBQOSA-NInChI: 1S/C22H27NO6/c1-13(2)17-8-14-9-21(29-7-5-6-27-3)20(28-4)10-15(14)18-11-19(24)16(22(25)26)12-23(17)18/h9-13,17H,5-8H2,1-4H3,(H,25,26)/t17-/m0/s1
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右旋雷贝拉唑钠CAS号: 171440-18-9 Compound CID : 10786084分子式: C18H20N3NaO3S 分子量: 381.42IUPAC Name: sodium;2-[(R)-[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methylsulfinyl]benzimidazol-1-ideSMILES: CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3[N-]2)OCCCOC.[Na+]InChIKey: KRCQSTCYZUOBHN-VQIWEWKSSA-NInChI: 1S/C18H20N3O3S.Na/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18;/h3-4,6-9H,5,10-12H2,1-2H3;/q-1;+1/t25-;/m1./s1
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(2R3S)-2-[(1R)-1-[35-双(三氟甲基)苯基]乙氧基]-3-(4-氟苯基)-吗啉盐酸盐阿瑞吡坦中间体CAS号: 171482-05-6 Compound CID : 10116311分子式: C20H19ClF7NO2 分子量: 473.82IUPAC Name: (2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine;hydrochlorideSMILES: CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C(NCCO2)C3=CC=C(C=C3)F.ClInChIKey: DWCCMKXSGCKMJF-YNXGUESPSA-NInChI: 1S/C20H18F7NO2.ClH/c1-11(13-8-14(19(22,23)24)10-15(9-13)20(25,26)27)30-18-17(28-6-7-29-18)12-2-4-16(21)5-3-12;/h2-5,8-11,17-18,28H,6-7H2,1H3;1H/t11-,17+,18-;/m1./s1
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