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yzimmermann
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pubchem-dump

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Pubchem CID
int64
28.3M
56.5M
SMILES
stringlengths
3
1.87k
28,303,180
C1CCN(CC1)CCSC2=NN=C3N2C=C(C=C3)N
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CN(C)CCCSC1=NN=C2N1C=C(C=C2)N
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C1=CC(=C(C=C1Cl)NC(=O)CSC2=NN=C3N2C=C(C=C3)N)Cl
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CC1=CC=CC=C1NC(=O)CSC2=NN=C3N2C=C(C=C3)N
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C1CC2=CC=CC=C2N(C1)C(=O)CSC3=NN=C4N3C=C(C=C4)N
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C1=CC=C(C(=C1)C(F)(F)F)NC(=O)CSC2=NN=C3N2C=C(C=C3)N
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C1=CC2=NN=C(N2C=C1N)SCC(=O)NC3=CC(=CC(=C3)Cl)Cl
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CC1=CC(=C(C=C1)C)NC(=O)CSC2=NN=C3N2C=C(C=C3)N
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COC1=C(C=C(C=C1)NC(=O)CSC2=NN=C3N2C=C(C=C3)N)Cl
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CC1=CC(=C(C(=C1)C)NC(=O)CSC2=NN=C3N2C=C(C=C3)N)C
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CCOC1=CC=C(C=C1)NC(=O)CSC2=NN=C3N2C=C(C=C3)N
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CC1=CC(=CC(=C1)NC(=O)CSC2=NN=C3N2C=C(C=C3)N)C
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C1=CC(=C(C(=C1)Cl)Cl)NC(=O)CSC2=NN=C3N2C=C(C=C3)N
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C1=CC(=C(C=C1NC(=O)CSC2=NN=C3N2C=C(C=C3)N)Cl)Cl
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CC1=C(C=C(C=C1)NC(=O)CSC2=NN=C3N2C=C(C=C3)N)Cl
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C1=CC(=CC(=C1)Cl)NC(=O)CSC2=NN=C3N2C=C(C=C3)N
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CC1=C(C=C(C=C1)NC(=O)CSC2=NN=C3N2C=C(C=C3)N)C
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COC(=O)C1=CC=CC=C1NC(=O)CSC2=NN=C3N2C=C(C=C3)N
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C1=CC2=NN=C(N2C=C1N)SCC(=O)O
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C1=CC=C(C=C1)CSC2=NN=C3N2C=C(C=C3)N
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C1=CC(=CC=C1CSC2=NN=C3N2C=C(C=C3)N)F
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C1=CC(=CC=C1CSC2=NN=C3N2C=C(C=C3)N)Br
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C1=CC(=CC(=C1)Cl)CSC2=NN=C3N2C=C(C=C3)N
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COC(=O)C1=CC=C(C=C1)CSC2=NN=C3N2C=C(C=C3)N
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C1=CC(=CC=C1CSC2=NN=C3N2C=C(C=C3)N)C(=O)O
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CC(C)OC(=O)C1=CC=C(C=C1)CSC2=NN=C3N2C=C(C=C3)N
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CC(C)C1=CC=C(C=C1)CSC2=NN=C3N2C=C(C=C3)N
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CC(C)(C)C1=CC=C(C=C1)CSC2=NN=C3N2C=C(C=C3)N
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CCOC(=O)C1=CC=C(C=C1)CSC2=NN=C3N2C=C(C=C3)N
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CCCOC(=O)C1=CC=C(C=C1)CSC2=NN=C3N2C=C(C=C3)N
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C1=CC(=CC(=C1)C(=O)O)CSC2=NN=C3N2C=C(C=C3)N
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COC(=O)C1=CC=CC(=C1)CSC2=NN=C3N2C=C(C=C3)N
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CCOC(=O)C1=CC=CC(=C1)CSC2=NN=C3N2C=C(C=C3)N
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CC(C)OC(=O)C1=CC=CC(=C1)CSC2=NN=C3N2C=C(C=C3)N
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CCCOC(=O)C1=CC=CC(=C1)CSC2=NN=C3N2C=C(C=C3)N
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C=CCSC1=NN=C2N1C=C(C=C2)N
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C1=CC2=NN=C(N2C=C1N)SCC#N
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C1=CC2=NN=C(N2C=C1N)SCCO
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CC(=C)CSC1=NN=C2N1C=C(C=C2)N
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CN1C(=O)COC2=C1C=C(C=C2)C(=O)CSC3=NN=C4N3C=C(C=C4)N
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C1=CC=C(C=C1)C(=O)CSC2=NN=C3N2C=C(C=C3)N
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CC1=CC=C(C=C1)C(=O)CSC2=NN=C3N2C=C(C=C3)N
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C1=CC(=CC=C1C(=O)CSC2=NN=C3N2C=C(C=C3)N)Cl
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C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)CSC3=NN=C4N3C=C(C=C4)N
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COC1=CC=CC(=C1)C(=O)CSC2=NN=C3N2C=C(C=C3)N
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COC1=CC(=C(C=C1)C(=O)CSC2=NN=C3N2C=C(C=C3)N)OC
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C1=CC(=CC=C1C(=O)CSC2=NN=C3N2C=C(C=C3)N)Br
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C1CCN(C1)CCSC2=NN=C3N2C=C(C=C3)N
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C1CN(CC2=CC=CC=C21)C(=O)CSC3=NN=C4N3C=C(C=C4)N
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C1=CC(=CC=C1CSC2=NN=C3N2C=C(C=C3)N)C#N
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C1=CC=C2C(=C1)C(=O)N(C2=O)CSC3=NN=C4N3C=C(C=C4)N
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CN(C)CCSC1=NN=C2N1C=C(C=C2)N
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CC(=O)NC1=CC=C(C=C1)C(=O)CSC2=NN=C3N2C=C(C=C3)N
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CC1=C(SC(=N1)NC(=O)CSC2=NN=C3N2C=C(C=C3)N)C(=O)C
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CC(=O)NC1=CN=C(C=C1)S(=O)(=O)CC(=O)O
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CC1=CC2=C(C=C1C)N(N=N2)CC3=CC=C(C=C3)C(=O)O
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CC1=CC2=C(C=C1C)N(N=N2)CC3=CC=C(O3)C(=O)O
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CC1=CC2=C(C=C1C)N(N=N2)CC3=CC(=CC=C3)C(=O)O
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CC1=CC=C(C=C1)C2=CN3C=CC=C(C3=N2)N
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CC1=C(C=C(C=C1)C2=CN3C=CC=C(C3=N2)N)C
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CCC1=CC=C(C=C1)C2=CN3C=CC=C(C3=N2)N
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CC(C)C1=CC=C(C=C1)C2=CN3C=CC=C(C3=N2)N
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C1CCC2=C(C1)C=CC(=C2)C3=CN4C=CC=C(C4=N3)N
28,303,331
C1=CN2C=C(N=C2C(=C1)N)C3=CC=C(C=C3)Br
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C1=CN2C=C(N=C2C(=C1)N)C3=CC=C(C=C3)F
28,303,333
C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CN4C=CC=C(C4=N3)N
28,303,334
C1=CN2C=C(N=C2C(=C1)N)C3=C(C=C(C=C3)Cl)Cl
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C1=CC=C2C=C(C=CC2=C1)C3=CN4C=CC=C(C4=N3)N
28,303,336
CC1=CC(=C(C=C1)C2=CN3C=CC=C(C3=N2)N)C
28,303,337
C1COC2=C(O1)C=CC(=C2)C3=CN4C=CC=C(C4=N3)N
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Size of downloaded dataset files:
246 MB
Size of the auto-converted Parquet files:
246 MB
Number of rows:
10,000,000