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小分子和化合物库
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西咪替丁CAS号 : 51481-61-9 Compound CID : 2756分子式: C10H16N6S 分子量: 252.34IUPAC Name: 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidineSMILES: CC1=C(N=CN1)CSCCNC(=NC)NC#NInChIKey: AQIXAKUUQRKLND-UHFFFAOYSA-NInChI: InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
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N-去甲基洛哌丁胺CAS号 : 66164-07-6 Compound CID : 9805944分子式: C28H31ClN2O2 分子量: 463.01IUPAC Name: 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N-methyl-2,2-diphenylbutanamideSMILES: CNC(=O)C(CCN1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C3=CC=CC=C3)C4=CC=CC=C4InChIKey: ZMOPTLXEYOVARP-UHFFFAOYSA-NInChI: InChI=1S/C28H31ClN2O2/c1-30-26(32)28(23-8-4-2-5-9-23,24-10-6-3-7-11-24)18-21-31-19-16-27(33,17-20-31)22-12-14-25(29)15-13-22/h2-15,33H,16-21H2,1H3,(H,30,32)
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舒洛地尔CAS号 : 54767-75-8 Compound CID : 657255分子式: C20H35NOS 分子量: 337.56IUPAC Name: (1S,2R)-2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-olSMILES: CCCCCCCCNC(C)C(C1=CC=C(C=C1)SC(C)C)OInChIKey: BFCDFTHTSVTWOG-YLJYHZDGSA-NInChI: InChI=1S/C20H35NOS/c1-5-6-7-8-9-10-15-21-17(4)20(22)18-11-13-19(14-12-18)23-16(2)3/h11-14,16-17,20-22H,5-10,15H2,1-4H3/t17-,20-/m1/s1
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Bosutinib (SKI-606)CAS号 : 380843-75-4(DMSO)分子式: C26H29Cl2N5O3 分子量: 530.45SMILES: COC1=C(Cl)C=C(Cl)C(=C1)NC2=C(C=NC3=CC(=C(OC)C=C23)OCCCN4CCN(C)CC4)C#N
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Dasatinib (BMS-354825)CAS号 : 302962-49-8(DMSO)分子式: C22H26ClN7O2S 分子量: 488.01SMILES: CC1=NC(=CC(=N1)N2CCN(CCO)CC2)NC3=NC=C(S3)C(=O)NC4=C(Cl)C=CC=C4C
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Entrectinib (RXDX-101)CAS号 : 1108743-60-7(DMSO)分子式: C31H34F2N6O2 分子量: 560.64SMILES: CN1CCN(CC1)C2=CC=C(C(=O)NC3=N[NH]C4=C3C=C(CC5=CC(=CC(=C5)F)F)C=C4)C(=C2)NC6CCOCC6
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Foretinib (GSK1363089)CAS号 : 849217-64-7(DMSO)分子式: C34H34F2N4O6 分子量: 632.65SMILES: COC1=CC2=C(C=C1OCCCN3CCOCC3)N=CC=C2OC4=C(F)C=C(NC(=O)C5(CC5)C(=O)NC6=CC=C(F)C=C6)C=C4
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Linifanib (ABT-869)CAS号 : 796967-16-3(DMSO)分子式: C21H18FN5O 分子量: 375.41SMILES: CC1=CC(=C(F)C=C1)NC(=O)NC2=CC=C(C=C2)C3=C4C(=N[NH]C4=CC=C3)N
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Ponatinib (AP24534)CAS号 : 943319-70-8(DMSO)分子式: C29H27F3N6O 分子量: 532.56SMILES: CN1CCN(CC1)CC2=C(C=C(NC(=O)C3=CC(=C(C)C=C3)C#CC4=CN=C5C=CC=N[N]45)C=C2)C(F)(F)F
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TAE226 (NVP-TAE226)CAS号 : 761437-28-9(DMSO)分子式: C23H25ClN6O3 分子量: 468.94SMILES: CNC(=O)C1=C(NC2=C(Cl)C=NC(=N2)NC3=C(OC)C=C(C=C3)N4CCOCC4)C=CC=C1
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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
