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小分子和化合物库
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柠檬黄分子式: C16H9N4Na3O9S2 分子量: 534.36IUPAC Name: trisodium;5-oxo-1-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazole-3-carboxylateSMILES: C1=CC(=CC=C1N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)[O-])C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]InChIKey: UJMBCXLDXJUMFB-UHFFFAOYSA-KInChI: 1S/C16H12N4O9S2.3Na/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29;;;/h1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29);;;/q;3*+1/p-3
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D -葡萄糖-1-¹³CCAS号: 40762-22-9分子式: 13CC5H12O6 分子量: 181.15IUPAC Name: (3R,4S,5S,6R)-6-(hydroxymethyl)(213C)oxane-2,3,4,5-tetrolSMILES: C(C1C(C(C(C(O1)O)O)O)O)OInChIKey: WQZGKKKJIJFFOK-USBRANDWSA-NInChI: 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/i6+1
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甘氨酸-2-13CCAS号: 20220-62-6分子式: H2N13CH2CO2H 分子量: 76.06IUPAC Name: 2-aminoacetic acidSMILES: C(C(=O)O)NInChIKey: DHMQDGOQFOQNFH-OUBTZVSYSA-NInChI: 1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/i1+1
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1-苄基-3-苯基硫脲CAS号: 726-25-0分子式: C14H14N2S 分子量: 242.34IUPAC Name: 1-benzyl-3-phenylthioureaSMILES: C1=CC=C(C=C1)CNC(=S)NC2=CC=CC=C2InChIKey: NXCBDDGSOXJEFZ-UHFFFAOYSA-NInChI: 1S/C14H14N2S/c17-14(16-13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1-10H,11H2,(H2,15,16,17)
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2,6-二甲基苯胺盐酸盐CAS号: 21436-98-6分子式: C8H11N·HCl 分子量: 157.64IUPAC Name: 2,6-dimethylaniline;hydrochlorideSMILES: CC1=C(C(=CC=C1)C)N.ClInChIKey: QNWMFJDRMZWZNN-UHFFFAOYSA-NInChI: 1S/C8H11N.ClH/c1-6-4-3-5-7(2)8(6)9;/h3-5H,9H2,1-2H3;1H
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甲氯芬那酸钠分子式: C14H10Cl2NNaO2 分子量: 318.13IUPAC Name: sodium;2-(2,6-dichloro-3-methylanilino)benzoateSMILES: CC1=C(C(=C(C=C1)Cl)NC2=CC=CC=C2C(=O)[O-])Cl.[Na+]InChIKey: OGPIIGMUPMPMNT-UHFFFAOYSA-MInChI: 1S/C14H11Cl2NO2.Na/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19;/h2-7,17H,1H3,(H,18,19);/q;+1/p-1
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酪氨酸激酶抑制剂 AG 494CAS号: 133550-35-3 Compound CID : 5328771分子式: C16H12N2O3 分子量: 280.28IUPAC Name: (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-phenylprop-2-enamideSMILES: C1=CC=C(C=C1)NC(=O)C(=CC2=CC(=C(C=C2)O)O)C#NInChIKey: HKHOVJYOELRGMV-XYOKQWHBSA-NInChI: 1S/C16H12N2O3/c17-10-12(8-11-6-7-14(19)15(20)9-11)16(21)18-13-4-2-1-3-5-13/h1-9,19-20H,(H,18,21)/b12-8+
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奥芬达唑CAS号: 53716-50-0分子式: C15H13N3O3S 分子量: 315.35IUPAC Name: methyl N-[6-(benzenesulfinyl)-1H-benzimidazol-2-yl]carbamateSMILES: COC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=O)C3=CC=CC=C3InChIKey: BEZZFPOZAYTVHN-UHFFFAOYSA-NInChI: 1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)
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棕榈酸-1-（¹³C）CAS号: 57677-53-9分子式: (13C)C15H32O2 分子量: 257.42IUPAC Name: (113C)hexadecanoic acidSMILES: CCCCCCCCCCCCCCCC(=O)OInChIKey: IPCSVZSSVZVIGE-LOYIAQTISA-NInChI: 1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)/i16+1
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苄醇-α-13CCAS号: 54522-91-7分子式: C6H5(13C)H2OH 分子量: 109.13IUPAC Name: phenyl(113C)methanolSMILES: C1=CC=C(C=C1)COInChIKey: WVDDGKGOMKODPV-PTQBSOBMSA-NInChI: 1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2/i6+1
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四磷酸哌喹 四水合物CAS号: 915967-82-7 Compound CID : 49849842分子式: C29H32Cl2N6·4H3PO4·4H2O 分子量: 999.55IUPAC Name: 7-chloro-4-[4-[3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propyl]piperazin-1-yl]quinoline;phosphoric acid;tetrahydrateSMILES: C1CN(CCN1CCCN2CCN(CC2)C3=C4C=CC(=CC4=NC=C3)Cl)C5=C6C=CC(=CC6=NC=C5)Cl.O.O.O.O.OP(=O)(O)O.OP(=O)(O)O.OP(=O)(O)O.OP(=O)(O)OInChIKey: AMCQDGFOKTXHSY-UHFFFAOYSA-NInChI: See more
