Pubchem CID
int64
28.3M
56.5M
SMILES
stringlengths
3
1.87k
28,303,338
CC1=C(C=CC(=C1)C2=CN3C=CC=C(C3=N2)N)Cl
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CC(C)(C)C1=CC=C(C=C1)C2=CN3C=CC=C(C3=N2)N
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CC1=CC(=C(C=C1)OC)C2=CN3C=CC=C(C3=N2)N
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C1=CN2C=C(N=C2C(=C1)N)C3=CC(=C(C=C3)Cl)Cl
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COC1=CC=C(C=C1)C2=CN3C=CC=C(C3=N2)N
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CCOC1=CC=C(C=C1)C2=CN3C=CC=C(C3=N2)N
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CCCOC1=CC=C(C=C1)C2=CN3C=CC=C(C3=N2)N
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CC(C)OC1=CC=C(C=C1)C2=CN3C=CC=C(C3=N2)N
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COC1=C(C=C(C=C1)C2=CN3C=CC=C(C3=N2)N)OC
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C1=CN2C=C(N=C2C(=C1)N)C3=CC4=C(C=C3)NC(=O)O4
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CN1C(=O)COC2=C1C=C(C=C2)C3=CN4C=CC=C(C4=N3)N
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CCN1C(=O)COC2=C1C=C(C=C2)C3=CN4C=CC=C(C4=N3)N
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CC(=O)N1CCC2=C1C=CC(=C2)C3=CN4C=CC=C(C4=N3)N
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C1C(=O)NC2=C(O1)C=CC(=C2)C3=CN4C=CC=C(C4=N3)N
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CC1=C(N=C2N1C=CC=C2N)C3=CC=CC=C3
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CC1=CC=C(C=C1)C2=C(N3C=CC=C(C3=N2)N)C
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CC1=C(C=C(C=C1)C2=C(N3C=CC=C(C3=N2)N)C)C
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CCC1=CC=C(C=C1)C2=C(N3C=CC=C(C3=N2)N)C
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CC1=C(N=C2N1C=CC=C2N)C3=CC=C(C=C3)C(C)C
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CC1=C(N=C2N1C=CC=C2N)C3=CC4=C(CCCC4)C=C3
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CC1=C(N=C2N1C=CC=C2N)C3=CC=C(C=C3)Br
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CC1=C(N=C2N1C=CC=C2N)C3=CC=C(C=C3)Cl
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CC1=C(N=C2N1C=CC=C2N)C3=CC=C(C=C3)F
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CC1=C(N=C2N1C=CC=C2N)C3=CC=C(C=C3)C4=CC=CC=C4
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CC1=C(N=C2N1C=CC=C2N)C3=C(C=C(C=C3)Cl)Cl
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CC1=C(N=C2N1C=CC=C2N)C3=CC4=CC=CC=C4C=C3
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CC1=CC(=C(C=C1)C2=C(N3C=CC=C(C3=N2)N)C)C
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CC1=C(N=C2N1C=CC=C2N)C3=CC4=C(C=C3)OCCO4
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CC1=C(C=CC(=C1)C2=C(N3C=CC=C(C3=N2)N)C)Cl
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CC1=C(N=C2N1C=CC=C2N)C3=CC=C(C=C3)C(C)(C)C
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CC1=CC(=C(C=C1)OC)C2=C(N3C=CC=C(C3=N2)N)C
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CC1=C(N=C2N1C=CC=C2N)C3=CC(=C(C=C3)Cl)Cl
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CC1=C(N=C2N1C=CC=C2N)C3=CC=C(C=C3)OC
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CCOC1=CC=C(C=C1)C2=C(N3C=CC=C(C3=N2)N)C
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CCCOC1=CC=C(C=C1)C2=C(N3C=CC=C(C3=N2)N)C
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CC1=C(N=C2N1C=CC=C2N)C3=CC=C(C=C3)OC(C)C
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CC1=C(N=C2N1C=CC=C2N)C3=CC(=CC=C3)OC
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CC1=C(N=C2N1C=CC=C2N)C3=CC(=C(C=C3)OC)OC
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CC1=C(N=C2N1C=CC=C2N)C3=CC4=C(C=C3)NC(=O)O4
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CC1=C(N=C2N1C=CC=C2N)C3=CC4=C(C=C3)OCC(=O)N4C
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CCN1C(=O)COC2=C1C=C(C=C2)C3=C(N4C=CC=C(C4=N3)N)C
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CC1=C(N=C2N1C=CC=C2N)C3=CC4=C(C=C3)N(CC4)C(=O)C
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CC1=C(N=C2N1C=CC=C2N)C3=CC4=C(C=C3)OCC(=O)N4
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CC(C)(C)OC(=O)N1CCN(CC1)C2=C[NH+]=C(C=C2)N
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CCS(=O)(=O)CC1=CC=C(S1)C(=O)O
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COC1=C(C=C2C(=C1)N=NN2CC3=CC=C(C=C3)C(=O)O)OC
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COC1=C(C=C2C(=C1)N=NN2CC3=CC(=CC=C3)C(=O)O)OC
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COC1=C(C=C2C(=C1)N=NN2CC3=CC=C(O3)C(=O)O)OC
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CC1=CC2=C(C=C1C)N=C(N2)CCCN
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CC1=CC2=C(C=C1C)N=C(N2)[C@H](C)N
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CC1=CC2=C(C=C1C)N=C(N2)C3=CC(=CC=C3)N
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CC1=CC2=C(C=C1C)N=C(N2)CCCCCCCCCCN
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CC1=CC2=C(C=C1C)N=C(N2)CCCCCN
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CC1=CC2=C(C=C1C)N=C(N2)CCNC
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COC1=C(C=C2C(=C1)NC(=N2)C3=CC(=CC=C3)N)OC
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COC1=C(C=C2C(=C1)NC(=N2)C3=CC=C(C=C3)N)OC
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CC1=C(C=C(C=C1)C2=NC3=CC(=C(C=C3N2)OC)OC)N
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COC1=C(C=C2C(=C1)NC(=N2)CC3=CC=C(C=C3)N)OC
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COC1=C(C=C2C(=C1)NC(=N2)CCCCCCCCCCN)OC
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COC1=C(C=C2C(=C1)NC(=N2)CCCCCN)OC
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COC1=C(C=C2C(=C1)NC(=N2)C3=CC=C(C=C3)CN)OC
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CNCCC1=NC2=CC(=C(C=C2N1)OC)OC
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C1=CC=C2C(=C1)N=C(N2CC(=O)[O-])CCC[NH3+]
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C1=CC=C2C(=C1)N=C(N2CC(=O)O)CCCN
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C1=CC=C(C=C1)CN2C3=CC=CC=C3N=C2CCCN
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CC1=CC=C(C=C1)CN2C3=CC=CC=C3N=C2CCCN
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C1=CC=C2C(=C1)N=C(N2CC3=CC=C(C=C3)Cl)CCCN
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C1=CC=C(C(=C1)CN2C3=CC=CC=C3N=C2CCCN)Cl
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C1=CC=C2C(=C1)N=C(N2CC3=C(C=CC=C3Cl)Cl)CCCN
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C1=CC=C2C(=C1)N=C(N2CC3=CC=C(C=C3)F)CCCN
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C1=CC=C2C(=C1)N=C(N2CC3=CC=C(C=C3)Br)CCCN
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C1=CC=C2C(=C1)N=C(N2CC3=CC(=CC=C3)Cl)CCCN
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C1=CC=C2C(=C1)N=C(N2CC3=C(C=C(C=C3)Cl)Cl)CCCN
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C1=CC=C2C(=C1)N=C(N2CC3=CC=C(C=C3)C(=O)[O-])CCC[NH3+]
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C1=CC=C2C(=C1)N=C(N2CC3=CC=C(C=C3)C(=O)O)CCCN
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C1=CC=C2C(=C1)C=CC=C2CN3C4=CC=CC=C4N=C3CCCN
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C1=CC=C2C(=C1)N=C(N2CC3=C(C=CC=C3Cl)F)CCCN
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C1=CC=C(C(=C1)CN2C3=CC=CC=C3N=C2CCCN)F
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CC1=CC=CC=C1CN2C3=CC=CC=C3N=C2CCCN
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C1=CC=C2C(=C1)N=C(N2CC3=CC=C(C=C3)[N+](=O)[O-])CCCN
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C1=CC=C2C(=C1)N=C(N2CC3=CC(=C(C=C3)Cl)Cl)CCCN
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CC(C)C1=CC=C(C=C1)CN2C3=CC=CC=C3N=C2CCCN
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CC(C)(C)C1=CC=C(C=C1)CN2C3=CC=CC=C3N=C2CCCN
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C1=CC=C2C(=C1)N=C(N2CC3=CC(=CC=C3)C(=O)[O-])CCC[NH3+]
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C1=CC=C2C(=C1)N=C(N2CC3=CC(=CC=C3)C(=O)O)CCCN
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C1=CC=C(C(=C1)CN2C3=CC=CC=C3N=C2CCCN)C#N
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C=CCN1C2=CC=CC=C2N=C1CCCN
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CCCN1C2=CC=CC=C2N=C1CCCN
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CCCCN1C2=CC=CC=C2N=C1CCCN
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CCCCCN1C2=CC=CC=C2N=C1CCCN
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CCCCCCN1C2=CC=CC=C2N=C1CCCN
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C1=CC=C(C=C1)CCN2C3=CC=CC=C3N=C2CCCN
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C1=CC=C2C(=C1)N=C(N2CC#N)CCCN
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CC(C)CCN1C2=CC=CC=C2N=C1CCCN
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CC(C)CN1C2=CC=CC=C2N=C1CCCN
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C1=CC=C(C=C1)CCCN2C3=CC=CC=C3N=C2CCCN
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C1=CC=C2C(=C1)N=C(N2CCC(=O)[O-])CCC[NH3+]
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C1=CC=C2C(=C1)N=C(N2CCC(=O)O)CCCN
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CC1=CC(=CC=C1)OCCN2C3=CC=CC=C3N=C2CCCN
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CC1=CC=C(C=C1)OCCN2C3=CC=CC=C3N=C2CCCN