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小分子和化合物库
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ML-9,蛋白激酶抑制剂CAS号: 105637-50-1 Compound CID : 108047分子式: C15H17N2O2SCl · HCl 分子量: 361.29IUPAC Name: 1-(5-chloronaphthalen-1-yl)sulfonyl-1,4-diazepane;hydrochlorideSMILES: C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CC=C3Cl.ClInChIKey: ZNRYCIVTNLZOGI-UHFFFAOYSA-NInChI: 1S/C15H17ClN2O2S.ClH/c16-14-6-1-5-13-12(14)4-2-7-15(13)21(19,20)18-10-3-8-17-9-11-18;/h1-2,4-7,17H,3,8-11H2;1H
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碳酰氰 4-(三氟甲氧基)苯腙（FCCP）CAS号: 370-86-5分子式: CF3OC6H4NHN=C(CN)2 分子量: 254.17IUPAC Name: 2-[[4-(trifluoromethoxy)phenyl]hydrazinylidene]propanedinitrileSMILES: C1=CC(=CC=C1NN=C(C#N)C#N)OC(F)(F)FInChIKey: BMZRVOVNUMQTIN-UHFFFAOYSA-NInChI: 1S/C10H5F3N4O/c11-10(12,13)18-9-3-1-7(2-4-9)16-17-8(5-14)6-15/h1-4,16H
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双辛基马来酰亚胺 IVCAS号: 119139-23-0分子式: C20H13N3O2 分子量: 327.34IUPAC Name: 3,4-bis(1H-indol-3-yl)pyrrole-2,5-dioneSMILES: C1=CC=C2C(=C1)C(=CN2)C3=C(C(=O)NC3=O)C4=CNC5=CC=CC=C54InChIKey: DQYBRTASHMYDJG-UHFFFAOYSA-NInChI: 1S/C20H13N3O2/c24-19-17(13-9-21-15-7-3-1-5-11(13)15)18(20(25)23-19)14-10-22-16-8-4-2-6-12(14)16/h1-10,21-22H,(H,23,24,25)
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D-葡萄糖-1,2,3,4,5,6,6-d7CAS号: 23403-54-5分子式: C6H5D7O6 分子量: 187.2IUPAC Name: (3R,4S,5S,6R)-2,3,4,5,6-pentadeuterio-6-[dideuterio(hydroxy)methyl]oxane-2,3,4,5-tetrolSMILES: C(C1C(C(C(C(O1)O)O)O)O)OInChIKey: WQZGKKKJIJFFOK-QCQRZMBHSA-NInChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1/i1D2,2D,3D,4D,5D,6D
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D-葡萄糖-¹³C₆,1,2,3,4,5,6,6-d₇CAS号: 201417-01-8分子式: 13C6H5D7O6 分子量: 193.15IUPAC Name: (2R,3S,4R,5R)-1,2,3,4,5,6,6-heptadeuterio-2,3,4,5,6-pentahydroxy(1,2,3,4,5,6-13C6)hexan-1-oneSMILES: C(C(C(C(C(C=O)O)O)O)O)OInChIKey: GZCGUPFRVQAUEE-VVZLUFAVSA-NInChI: 1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1/i1+1D,2+1D2,3+1D,4+1D,5+1D,6+1D
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L-精氨酸-¹³C₆,¹⁵N₄盐酸盐CAS号: 202468-25-5分子式: 13C6H15Cl¹⁵N4O2 分子量: 220.59IUPAC Name: (2S)-2-(15N)azanyl-5-[bis(15N)(azanyl)(113C)methylideneamino](1,2,3,4,5-13C5)pentanoic acid;hydrochlorideSMILES: C(CC(C(=O)O)N)CN=C(N)N.ClInChIKey: KWTQSFXGGICVPE-YAUSPDTOSA-NInChI: 1S/C6H14N4O2.ClH/c7-4(5(11)12)2-1-3-10-6(8)9;/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);1H/t4-;/m0./s1/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1;
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内消旋-2,6-二氨基庚二酸CAS号: 922-54-3分子式: C7H14N2O4 分子量: 190.2IUPAC Name: (2S,6R)-2,6-diaminoheptanedioic acidSMILES: C(CC(C(=O)O)N)CC(C(=O)O)NInChIKey: GMKMEZVLHJARHF-SYDPRGILSA-NInChI: 1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+
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维生素D₃(6,19,19-d₃)溶液CAS号: 80666-48-4 EC号: 200-673-2 (unlabeled)分子式: C27D3H41O 分子量: 387.66IUPAC Name: (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-deuterioethylidene]-4-(dideuteriomethylidene)cyclohexan-1-olSMILES: CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)CInChIKey: QYSXJUFSXHHAJI-GLSUUORTSA-NInChI: 1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1/i3D2,13D
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维生素D₃(6,19,19-d₃)溶液CAS号: 80666-48-4 EC号: 200-673-2 (unlabeled)分子式: C27D3H41O 分子量: 387.66IUPAC Name: (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-deuterioethylidene]-4-(dideuteriomethylidene)cyclohexan-1-olSMILES: CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)CInChIKey: QYSXJUFSXHHAJI-GLSUUORTSA-NInChI: 1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1/i3D2,13D
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NG-羟基-L-精氨酸 乙酸盐CAS号: 53598-01-9 Compound CID : 11957565分子式: C6H14N4O3 · C2H4O2 分子量: 250.25IUPAC Name: acetic acid;(2S)-2-amino-5-[[amino-(hydroxyamino)methylidene]amino]pentanoic acidSMILES: CC(=O)O.C(CC(C(=O)O)N)CN=C(N)NOInChIKey: VYMCYRPQICLHKC-WCCKRBBISA-NInChI: 1S/C6H14N4O3.C2H4O2/c7-4(5(11)12)2-1-3-9-6(8)10-13;1-2(3)4/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10);1H3,(H,3,4)/t4-;/m0./s1
