小分子和化合物库
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PHA-793887CAS号 : 718630-59-2 Compound CID : 46191454分子式: C19H31N5O2 分子量: 361.48IUPAC Name: N-[6,6-dimethyl-5-(1-methylpiperidine-4-carbonyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]-3-methylbutanamideSMILES: CC(C)CC(=O)NC1=NNC2=C1CN(C2(C)C)C(=O)C3CCN(CC3)CInChIKey: HUXYBQXJVXOMKX-UHFFFAOYSA-NInChI: InChI=1S/C19H31N5O2/c1-12(2)10-15(25)20-17-14-11-24(19(3,4)16(14)21-22-17)18(26)13-6-8-23(5)9-7-13/h12-13H,6-11H2,1-5H3,(H2,20,21,22,25)
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SB 265610,CXCR2拮抗剂CAS号 : 211096-49-0 Compound CID : 9841667分子式: C14H9BrN6O 分子量: 357.16IUPAC Name: 1-(2-bromophenyl)-3-(7-cyano-2H-benzotriazol-4-yl)ureaSMILES: C1=CC=C(C(=C1)NC(=O)NC2=CC=C(C3=NNN=C23)C#N)BrInChIKey: SEDUMQWZEOMXSO-UHFFFAOYSA-NInChI: InChI=1S/C14H9BrN6O/c15-9-3-1-2-4-10(9)17-14(22)18-11-6-5-8(7-16)12-13(11)20-21-19-12/h1-6H,(H2,17,18,22)(H,19,20,21)
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SB 332235,CXCR2拮抗剂CAS号 : 276702-15-9 Compound CID : 9887803分子式: C13H10Cl3N3O4S 分子量: 410.66IUPAC Name: 1-(4-chloro-2-hydroxy-3-sulfamoylphenyl)-3-(2,3-dichlorophenyl)ureaSMILES: C1=CC(=C(C(=C1)Cl)Cl)NC(=O)NC2=C(C(=C(C=C2)Cl)S(=O)(=O)N)OInChIKey: WTLRWOHEKQGKDS-UHFFFAOYSA-NInChI: InChI=1S/C13H10Cl3N3O4S/c14-6-2-1-3-8(10(6)16)18-13(21)19-9-5-4-7(15)12(11(9)20)24(17,22)23/h1-5,20H,(H2,17,22,23)(H2,18,19,21)
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NVP CXCR2 20,CXCR2拮抗剂CAS号 : 1029521-30-9 Compound CID : 135907764分子式: C15H11F2N3OS 分子量: 319.33IUPAC Name: 4-cyclopropyl-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrileSMILES: C1CC1C2=C(C(=O)NC(=N2)SCC3=C(C(=CC=C3)F)F)C#NInChIKey: PHHZYKZFEBRXAL-UHFFFAOYSA-NInChI: InChI=1S/C15H11F2N3OS/c16-11-3-1-2-9(12(11)17)7-22-15-19-13(8-4-5-8)10(6-18)14(21)20-15/h1-3,8H,4-5,7H2,(H,19,20,21)
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AZ 10397767,CXCR2拮抗剂CAS号 : 333742-63-5 Compound CID : 11858154分子式: C15H14ClFN4O2S2 分子量: 400.88IUPAC Name: 5-[(3-chloro-2-fluorophenyl)methylsulfanyl]-7-[[(2R)-1-hydroxypropan-2-yl]amino]-3H-[1,3]thiazolo[4,5-d]pyrimidin-2-oneSMILES: CC(CO)NC1=NC(=NC2=C1SC(=O)N2)SCC3=C(C(=CC=C3)Cl)FInChIKey: KHTUORKUWBDRBX-SSDOTTSWSA-NInChI: InChI=1S/C15H14ClFN4O2S2/c1-7(5-22)18-12-11-13(21-15(23)25-11)20-14(19-12)24-6-8-3-2-4-9(16)10(8)17/h2-4,7,22H,5-6H2,1H3,(H2,18,19,20,21,23)/t7-/m1/s1
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Silmitasertib (CX-4945)CAS号 : 1009820-21-6(DMSO)分子式: C19H12ClN3O2 分子量: 349.77SMILES: OC(=O)C1=CC2=C(C=C1)C3=CN=CC=C3C(=N2)NC4=CC(=CC=C4)Cl
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GSK1838705ACAS号 : 1116235-97-2(DMSO)分子式: C27H29FN8O3 分子量: 532.57SMILES: CNC(=O)C1=C(F)C=CC=C1NC2=C3C=C[NH]C3=NC(=N2)NC4=C(OC)C=C5CCN(C(=O)CN(C)C)C5=C4
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PHA-793887CAS号 : 718630-59-2(DMSO)分子式: C19H31N5O2 分子量: 361.48SMILES: CC(C)CC(=O)NC1=N[NH]C2=C1CN(C(=O)C3CCN(C)CC3)C2(C)C
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SB225002CAS号 : 182498-32-4(DMSO)分子式: C13H10BrN3O4 分子量: 352.14SMILES: OC1=CC(=CC=C1NC(=O)NC2=C(Br)C=CC=C2)[N+]([O-])=O
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TAE684 (NVP-TAE684)CAS号 : 761439-42-3(DMSO)分子式: C30H40ClN7O3S 分子量: 614.2SMILES: COC1=C(NC2=NC=C(Cl)C(=N2)NC3=C(C=CC=C3)[S](=O)(=O)C(C)C)C=CC(=C1)N4CCC(CC4)N5CCN(C)CC5
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苏尼替尼CAS号 : 557795-19-4(DMSO)分子式: C22H27FN4O2 分子量: 398.47SMILES: CCN(CC)CCNC(=O)C1=C(C)[NH]C(=C1C)/C=C/2C(=O)NC3=C2C=C(F)C=C3
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SRI-29329CAS号 : 2086809-58-5 Compound CID : 134397451分子式: C20H26ClN7 分子量: 399.9IUPAC Name: 2-N-[(1S,2S)-2-aminocyclohexyl]-6-N-(3-chlorophenyl)-9-propan-2-ylpurine-2,6-diamineSMILES: CC(C)N1C=NC2=C(N=C(N=C21)NC3CCCCC3N)NC4=CC(=CC=C4)ClInChIKey: JPJBCKSRGYPABG-HOTGVXAUSA-NInChI: InChI=1S/C20H26ClN7/c1-12(2)28-11-23-17-18(24-14-7-5-6-13(21)10-14)26-20(27-19(17)28)25-16-9-4-3-8-15(16)22/h5-7,10-12,15-16H,3-4,8-9,22H2,1-2H3,(H2,24,25,26,27)/t15-,16-/m0/s1
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