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PUBCHEM_COMPOUND_CID
int32 | CAN_SELFIES
string | PUBCHEM_OPENEYE_CAN_SMILES
string |
|---|---|---|
21,000,001
|
[C][C][C][=N][N][=C][Branch2][Ring1][#Branch1][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][N][Ring2][Ring1][Ring1][N]
|
CCC1=NN=C(N1N)SC(C)C(=O)NC2=C(C=CC(=C2)Cl)Cl
|
21,000,002
|
[C][C][C][C][=N][N][=C][Branch2][Ring1][#Branch1][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][N][Ring2][Ring1][Ring1][N]
|
CCCC1=NN=C(N1N)SC(C)C(=O)NC2=C(C=CC(=C2)Cl)Cl
|
21,000,003
|
[C][C][Branch1][P][S][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl]
|
CC(C)C1=NN=C(N1N)SC(C)C(=O)NC2=C(C=CC(=C2)Cl)Cl
|
21,000,004
|
[C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][N][=C][N][Ring1][Branch1][N][C][=C][Ring2][Ring1][C][Cl]
|
CC(C(=O)NC1=CC(=C(C=C1)OC)Cl)SC2=NN=CN2N
|
21,000,005
|
[C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][N][C][=C][Ring2][Ring1][Ring1][Cl]
|
CC1=NN=C(N1N)SC(C)C(=O)NC2=CC(=C(C=C2)OC)Cl
|
21,000,006
|
[C][C][C][=N][N][=C][Branch2][Ring1][#Branch2][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][Cl][=C][Ring1][=Branch2][N][Ring2][Ring1][Ring2][N]
|
CCC1=NN=C(N1N)SC(C)C(=O)NC2=CC(=C(C=C2)OC)Cl
|
21,000,007
|
[C][C][C][C][=N][N][=C][Branch2][Ring1][#Branch2][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][Cl][=C][Ring1][=Branch2][N][Ring2][Ring1][Ring2][N]
|
CCCC1=NN=C(N1N)SC(C)C(=O)NC2=CC(=C(C=C2)OC)Cl
|
21,000,008
|
[C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][N][=C][N][Ring1][Branch1][N][C][=C][Ring2][Ring1][C][Cl]
|
CC1=C(C=C(C=C1)NC(=O)C(C)SC2=NN=CN2N)Cl
|
21,000,009
|
[C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][N][C][=C][Ring2][Ring1][Ring1][Cl]
|
CC1=C(C=C(C=C1)NC(=O)C(C)SC2=NN=C(N2N)C)Cl
|
21,000,010
|
[C][C][C][=N][N][=C][Branch2][Ring1][=Branch2][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][Branch2][N][Ring2][Ring1][Ring1][N]
|
CCC1=NN=C(N1N)SC(C)C(=O)NC2=CC(=C(C=C2)C)Cl
|
21,000,011
|
[C][C][C][C][=N][N][=C][Branch2][Ring1][=Branch2][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][Branch2][N][Ring2][Ring1][Ring1][N]
|
CCCC1=NN=C(N1N)SC(C)C(=O)NC2=CC(=C(C=C2)C)Cl
|
21,000,012
|
[C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][N][=C][N][Ring1][Branch1][N][C][=C][Ring2][Ring1][C]
|
CCOC1=CC=C(C=C1)NC(=O)C(C)SC2=NN=CN2N
|
21,000,013
|
[C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][N][C][=C][Ring2][Ring1][Ring1]
|
CCOC1=CC=C(C=C1)NC(=O)C(C)SC2=NN=C(N2N)C
|
21,000,014
|
[C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][N][=C][Branch1][Ring1][C][C][N][Ring1][#Branch1][N][C][=C][Ring2][Ring1][Ring2]
|
CCC1=NN=C(N1N)SC(C)C(=O)NC2=CC=C(C=C2)OCC
|
21,000,015
|
[C][C][C][C][=N][N][=C][Branch2][Ring1][Branch2][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring2][O][C][C][C][=C][Ring1][=Branch2][N][Ring2][Ring1][Ring2][N]
|
CCCC1=NN=C(N1N)SC(C)C(=O)NC2=CC=C(C=C2)OCC
|
21,000,016
|
[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][N][=C][N][Ring1][Branch1][N]
|
CCOC1=CC=CC=C1NC(=O)C(C)SC2=NN=CN2N
|
21,000,017
|
[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][N]
|
CCOC1=CC=CC=C1NC(=O)C(C)SC2=NN=C(N2N)C
|
21,000,018
|
[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][N][=C][Branch1][Ring1][C][C][N][Ring1][#Branch1][N]
|
CCC1=NN=C(N1N)SC(C)C(=O)NC2=CC=CC=C2OCC
|
21,000,019
|
[C][C][C][C][=N][N][=C][Branch2][Ring1][=Branch1][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][Ring2][Ring1][Ring2][N]
|
CCCC1=NN=C(N1N)SC(C)C(=O)NC2=CC=CC=C2OCC
|
21,000,020
|
[C][C][Branch1][#Branch2][S][C][=N][N][=C][N][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
|
CC(C(=O)NC1=CC=C(C=C1)F)SC2=NN=CN2N
|
21,000,021
|
[C][C][C][=N][N][=C][Branch2][Ring1][=Branch1][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring2][Ring1][C][N]
|
CCC1=NN=C(N1N)SC(C)C(=O)NC2=CC=C(C=C2)F
|
21,000,022
|
[C][C][C][C][=N][N][=C][Branch2][Ring1][=Branch1][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring2][Ring1][C][N]
|
CCCC1=NN=C(N1N)SC(C)C(=O)NC2=CC=C(C=C2)F
|
21,000,023
|
[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][N][=C][N][Ring1][Branch1][N][=C][Ring2][Ring1][Ring1]
|
CC1=CC(=C(C=C1)C)NC(=O)C(C)SC2=NN=CN2N
|
21,000,024
|
[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][N][=C][Ring2][Ring1][Ring2]
|
CC1=CC(=C(C=C1)C)NC(=O)C(C)SC2=NN=C(N2N)C
|
21,000,025
|
[C][C][C][=N][N][=C][Branch2][Ring1][#Branch1][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][N][Ring2][Ring1][Ring1][N]
|
CCC1=NN=C(N1N)SC(C)C(=O)NC2=C(C=CC(=C2)C)C
|
21,000,026
|
[C][C][C][C][=N][N][=C][Branch2][Ring1][#Branch1][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][N][Ring2][Ring1][Ring1][N]
|
CCCC1=NN=C(N1N)SC(C)C(=O)NC2=C(C=CC(=C2)C)C
|
21,000,027
|
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][N][=C][N][Ring1][Branch1][N]
|
CC(C(=O)NC1=CC=CC=C1OC)SC2=NN=CN2N
|
21,000,028
|
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][N]
|
CC1=NN=C(N1N)SC(C)C(=O)NC2=CC=CC=C2OC
|
21,000,029
|
[C][C][C][=N][N][=C][Branch2][Ring1][Branch1][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][N][Ring2][Ring1][Ring1][N]
|
CCC1=NN=C(N1N)SC(C)C(=O)NC2=CC=CC=C2OC
|
21,000,030
|
[C][C][C][C][=N][N][=C][Branch2][Ring1][Branch1][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][N][Ring2][Ring1][Ring1][N]
|
CCCC1=NN=C(N1N)SC(C)C(=O)NC2=CC=CC=C2OC
|
21,000,031
|
[C][C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][N][=C][N][Ring1][Branch1][N][C][=C][Ring2][Ring1][C]
|
CCC1=CC=C(C=C1)NC(=O)C(C)SC2=NN=CN2N
|
21,000,032
|
[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Ring1][Branch1][N][S][C][=C][Ring1][S][C][C][C][Branch1][C][C][C][Ring1][#Branch1]
|
CCOC(=O)C1=C(SC2=C1CCC(C2)C)NC(=O)CSC3=NN=CN3N
|
21,000,033
|
[C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][N][S][C][=C][Ring1][P][C][C][C][Branch1][C][C][C][Ring1][#Branch1]
|
CCOC(=O)C1=C(SC2=C1CCC(C2)C)NC(=O)CSC3=NN=C(N3N)C
|
21,000,034
|
[C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][Ring1][C][C][N][Ring1][#Branch1][N][S][C][=C][Ring2][Ring1][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1]
|
CCC1=NN=C(N1N)SCC(=O)NC2=C(C3=C(S2)CC(CC3)C)C(=O)OCC
|
21,000,035
|
[C][C][C][C][=N][N][=C][Branch2][Ring1][P][S][C][C][=Branch1][C][=O][N][C][S][C][=C][Branch1][O][C][=Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][Branch1][C][C][C][Ring1][=N][N][Ring2][Ring1][=Branch2][N]
|
CCCC1=NN=C(N1N)SCC(=O)NC2=C(C3=C(S2)CC(CC3)C)C(=O)OCC
|
21,000,036
|
[C][O][C][=Branch1][C][=O][C][S][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][N][=N][C][=Ring1][P][C]
|
CC1=C(SC(=N1)NC(=O)CSC2=NN=C(N2N)C)C(=O)OC
|
21,000,037
|
[C][C][C][=N][N][=C][Branch2][Ring1][#Branch2][S][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][S][Ring1][#Branch2][N][Ring2][Ring1][Ring2][N]
|
CCC1=NN=C(N1N)SCC(=O)NC2=NC(=C(S2)C(=O)OC)C
|
21,000,038
|
[C][C][C][=N][N][=C][Branch2][Ring1][Branch2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][N][Ring2][Ring1][Ring2][N]
|
CCC1=NN=C(N1N)SCC(=O)NC2=CC(=C(C=C2)OC)OC
|
21,000,039
|
[C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][Branch2][N][C][=C][Ring2][Ring1][Ring2][O][C]
|
CC(C)C1=NN=C(N1N)SCC(=O)NC2=CC(=C(C=C2)OC)OC
|
21,000,040
|
[C][C][O][C][=Branch1][C][=O][C][S][C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Ring1][Branch1][N][=N][C][=Ring1][S][C]
|
CCOC(=O)C1=C(N=C(S1)NC(=O)CSC2=NN=CN2N)C
|
21,000,041
|
[C][C][O][C][=Branch1][C][=O][C][S][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][N][=N][C][=Ring1][P][C]
|
CCOC(=O)C1=C(N=C(S1)NC(=O)CSC2=NN=C(N2N)C)C
|
21,000,042
|
[C][C][O][C][=Branch1][C][=O][C][S][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][Ring1][C][C][N][Ring1][#Branch1][N][=N][C][=Ring2][Ring1][C][C]
|
CCC1=NN=C(N1N)SCC(=O)NC2=NC(=C(S2)C(=O)OCC)C
|
21,000,043
|
[C][C][O][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Ring1][Branch1][N][=N][Ring1][S]
|
CCOC(=O)CC1=CSC(=N1)NC(=O)CSC2=NN=CN2N
|
21,000,044
|
[C][C][O][C][=Branch1][C][=O][C][C][=C][S][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][N][=N][Ring1][P]
|
CCOC(=O)CC1=CSC(=N1)NC(=O)CSC2=NN=C(N2N)C
|
21,000,045
|
[C][C][=Branch1][C][=O][C][S][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][N][=N][C][=Ring1][P][C]
|
CC1=C(SC(=N1)NC(=O)CSC2=NN=C(N2N)C)C(=O)C
|
21,000,046
|
[N][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1]
|
C1=CSC(=N1)NC(=O)CSC2=NN=CN2N
|
21,000,047
|
[C][O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Ring1][Branch1][N][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Ring2]
|
COC1=CC(=C(C=C1)NC(=O)CSC2=NN=CN2N)[N+](=O)[O-]
|
21,000,048
|
[C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][N][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Branch1]
|
CC1=NN=C(N1N)SCC(=O)NC2=C(C=C(C=C2)OC)[N+](=O)[O-]
|
21,000,049
|
[C][C][C][=N][N][=C][Branch2][Ring1][=Branch2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N+1][=Branch1][C][=O][O-1][N][Ring2][Ring1][Branch1][N]
|
CCC1=NN=C(N1N)SCC(=O)NC2=C(C=C(C=C2)OC)[N+](=O)[O-]
|
21,000,050
|
[C][C][C][C][=N][N][=C][Branch2][Ring1][=Branch2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N+1][=Branch1][C][=O][O-1][N][Ring2][Ring1][Branch1][N]
|
CCCC1=NN=C(N1N)SCC(=O)NC2=C(C=C(C=C2)OC)[N+](=O)[O-]
|
21,000,051
|
[C][S][C][=N][N][=C][C][=C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][Ring1][#C][Ring1][N]
|
CC1=C2C(=CC=C1)C(=CC3=NN=C(N32)SC)C
|
21,000,052
|
[C][C][=C][C][=N][N][=C][Branch1][Branch1][S][C][C][#N][N][Ring1][=Branch2][C][=C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][C][Ring1][#Branch1]
|
CC1=C2C(=CC=C1)C(=CC3=NN=C(N32)SCC#N)C
|
21,000,053
|
[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][=C][O][C][C][S][C][=N][N][=C][C][=C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][Ring1][#C][Ring1][N][=C][Ring2][Ring1][#Branch2]
|
CC1=C2C(=CC=C1)C(=CC3=NN=C(N32)SCCOC4=CC(=CC(=C4)C)C)C
|
21,000,054
|
[C][C][=C][C][=N][N][=C][Branch1][S][S][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][S][C][=C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][=Branch2][Ring1][#Branch1]
|
CC1=C2C(=CC=C1)C(=CC3=NN=C(N32)SCCOC4=CC=C(C=C4)Cl)C
|
21,000,055
|
[C][C][=C][C][=N][N][=C][Branch1][=C][S][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Ring1][S][C][=C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][=Branch2][Ring1][#Branch1]
|
CC1=C2C(=CC=C1)C(=CC3=NN=C(N32)SCCOC4=CC=CC=C4Cl)C
|
21,000,056
|
[C][C][=C][C][=N][N][=C][Branch2][Ring1][Ring1][S][C][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][Ring2][Ring1][Ring1][C][=C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][N][Ring1][#Branch1]
|
CC1=C2C(=CC=C1)C(=CC3=NN=C(N32)SCCOC4=CC=CC5=CC=CC=C54)C
|
21,000,057
|
[C][O][C][=C][C][=C][Branch2][Ring1][=C][O][C][C][S][C][=N][N][=C][C][=C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][Ring1][#C][Ring1][N][C][=C][Ring2][Ring1][=Branch2]
|
CC1=C2C(=CC=C1)C(=CC3=NN=C(N32)SCCOC4=CC=C(C=C4)OC)C
|
21,000,058
|
[C][C][=C][C][=N][N][=C][Branch1][=C][S][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][S][C][=C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][=Branch2][Ring1][#Branch1]
|
CC1=C2C(=CC=C1)C(=CC3=NN=C(N32)SCCCOC4=CC=CC=C4)C
|
21,000,059
|
[C][C][=C][C][=N][N][=C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][#Branch1]
|
CC1=C2C(=CC=C1)C(=CC3=NN=C(N32)SCC4=CC=CC=C4)C
|
21,000,060
|
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][C][=N][N][=C][C][=C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][Ring1][#C][Ring1][N]
|
CC1=C2C(=CC=C1)C(=CC3=NN=C(N32)SCC4=CC=CC=C4C)C
|
21,000,061
|
[C][C][=C][C][=C][C][Branch2][Ring1][N][C][S][C][=N][N][=C][C][=C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][Ring1][#C][Ring1][N][=C][Ring2][Ring1][#Branch1]
|
CC1=CC(=CC=C1)CSC2=NN=C3N2C4=C(C=CC=C4C(=C3)C)C
|
21,000,062
|
[C][C][=C][C][=C][Branch2][Ring1][N][C][S][C][=N][N][=C][C][=C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][Ring1][#C][Ring1][N][C][=C][Ring2][Ring1][#Branch1]
|
CC1=CC=C(C=C1)CSC2=NN=C3N2C4=C(C=CC=C4C(=C3)C)C
|
21,000,063
|
[C][C][=C][C][=N][N][=C][Branch1][P][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][Ring1][P][C][=C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][#Branch2][Ring1][#Branch1]
|
CC1=C2C(=CC=C1)C(=CC3=NN=C(N32)SCC4=CC=CC5=CC=CC=C54)C
|
21,000,064
|
[C][C][=C][C][=N][N][=C][Branch1][N][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Ring1][=C][C][=C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][#Branch1]
|
CC1=C2C(=CC=C1)C(=CC3=NN=C(N32)SCC4=CC=CC=C4Cl)C
|
21,000,065
|
[C][C][=C][C][=N][N][=C][Branch1][=C][S][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][Ring1][=C][C][=C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][#Branch1]
|
CC1=C2C(=CC=C1)C(=CC3=NN=C(N32)SCC4=CC(=CC=C4)Cl)C
|
21,000,066
|
[C][C][=C][C][=N][N][=C][Branch1][=C][S][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][=C][C][=C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][#Branch1]
|
CC1=C2C(=CC=C1)C(=CC3=NN=C(N32)SCC4=CC=C(C=C4)Cl)C
|
21,000,067
|
[C][C][=C][C][=N][N][=C][Branch1][N][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Ring1][=C][C][=C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][#Branch1]
|
CC1=C2C(=CC=C1)C(=CC3=NN=C(N32)SCC4=CC=CC=C4F)C
|
21,000,068
|
[C][C][=C][C][=N][N][=C][Branch1][#C][S][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][Ring1][#C][C][=C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][Branch2][Ring1][#Branch1]
|
CC1=C2C(=CC=C1)C(=CC3=NN=C(N32)SCC4=C(C=C(C=C4)Cl)Cl)C
|
21,000,069
|
[C][C][=C][C][=N][N][=C][Branch1][P][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][Ring1][#C][C][=C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][Branch2][Ring1][#Branch1]
|
CC1=C2C(=CC=C1)C(=CC3=NN=C(N32)SCC4=CC(=C(C=C4)Cl)Cl)C
|
21,000,070
|
[C][C][=C][C][=N][N][=C][Branch1][#C][S][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][N][Ring1][#C][C][=C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][Branch2][Ring1][#Branch1]
|
CC1=C2C(=CC=C1)C(=CC3=NN=C(N32)SCC4=C(C=CC=C4Cl)Cl)C
|
21,000,071
|
[C][C][=C][C][=N][N][=C][Branch1][#C][S][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][N][Ring1][#C][C][=C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][Branch2][Ring1][#Branch1]
|
CC1=C2C(=CC=C1)C(=CC3=NN=C(N32)SCC4=C(C=CC=C4Cl)F)C
|
21,000,072
|
[C][C][=C][C][=N][N][=C][Branch2][Ring1][C][S][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][Ring1][S][C][=C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][=Branch2][Ring1][#Branch1]
|
CC1=C2C(=CC=C1)C(=CC3=NN=C(N32)SCC4=CC=C(C=C4)[N+](=O)[O-])C
|
21,000,073
|
[C][C][=C][C][=N][N][=C][Branch1][=N][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][N][Ring1][#C][C][=C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][Branch2][Ring1][#Branch1]
|
CC1=C2C(=CC=C1)C(=CC3=NN=C(N32)SCC4=CC=CC=C4C#N)C
|
21,000,074
|
[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][C][S][C][=N][N][=C][C][=C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][Ring1][#C][Ring1][N][C][=C][Ring2][Ring1][#Branch1]
|
CC1=C2C(=CC=C1)C(=CC3=NN=C(N32)SCC4=CC=C(C=C4)C(=O)OC)C
|
21,000,075
|
[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][C][S][C][=N][N][=C][C][=C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][Ring1][#C][Ring1][N][C][=C][Ring2][Ring1][#Branch1]
|
CCOC(=O)C1=CC=C(C=C1)CSC2=NN=C3N2C4=C(C=CC=C4C(=C3)C)C
|
21,000,076
|
[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][N][C][S][C][=N][N][=C][C][=C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][Ring1][#C][Ring1][N][=C][Ring2][Ring1][#Branch1]
|
CC1=C2C(=CC=C1)C(=CC3=NN=C(N32)SCC4=CC(=CC=C4)C(=O)OC)C
|
21,000,077
|
[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][C][S][C][=N][N][=C][C][=C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][Ring1][#C][Ring1][N][O][Ring2][Ring1][=Branch1]
|
CCOC(=O)C1=CC=C(O1)CSC2=NN=C3N2C4=C(C=CC=C4C(=C3)C)C
|
21,000,078
|
[C][C][=C][C][=N][N][=C][Branch2][Ring1][Ring2][S][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][O][C][Ring1][=Branch1][N][Ring2][Ring1][C][C][=C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][O][Ring1][#Branch1]
|
CC1=C2C(=CC=C1)C(=CC3=NN=C(N32)SCC4=CC(=CC5=C4OCOC5)Cl)C
|
21,000,079
|
[C][C][=C][C][=N][N][=C][Branch1][#C][S][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#C][C][=C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][Branch2][Ring1][#Branch1]
|
CC1=C2C(=CC=C1)C(=CC3=NN=C(N32)SCC(=O)C4=CC=CC=C4)C
|
21,000,080
|
[C][C][=C][C][=N][N][=C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][N][Ring2][Ring1][C][C][=C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][O][Ring1][#Branch1]
|
CC1=C2C(=CC=C1)C(=CC3=NN=C(N32)SCC(=O)C4=CC=C(C=C4)C(C)C)C
|
21,000,081
|
[C][C][=C][C][=N][N][=C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][S][C][=C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][=Branch2][Ring1][#Branch1]
|
CC1=C2C(=CC=C1)C(=CC3=NN=C(N32)SCC(=O)C4=CC=C(C=C4)Cl)C
|
21,000,082
|
[C][C][=C][C][=N][N][=C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring1][S][C][=C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][=Branch2][Ring1][#Branch1]
|
CC1=C2C(=CC=C1)C(=CC3=NN=C(N32)SCC(=O)C4=CC=C(C=C4)F)C
|
21,000,083
|
[C][C][=C][C][=N][N][=C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][Ring1][S][C][=C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][=Branch2][Ring1][#Branch1]
|
CC1=C2C(=CC=C1)C(=CC3=NN=C(N32)SCC(=O)C4=CC=C(C=C4)Br)C
|
21,000,084
|
[C][C][=C][C][=N][N][=C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][Ring1][P][C][=C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][#Branch2][Ring1][#Branch1]
|
CC1=C2C(=CC=C1)C(=CC3=NN=C(N32)SCC(=O)C4=C(C=C(C=C4)Cl)Cl)C
|
21,000,085
|
[C][C][=C][C][=N][N][=C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][N][Ring2][Ring1][C][C][=C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][O][Ring1][#Branch1]
|
CC1=C2C(=CC=C1)C(=CC3=NN=C(N32)SCC(=O)C4=CC(=CC=C4)[N+](=O)[O-])C
|
21,000,086
|
[C][C][=C][C][=N][N][=C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][Ring2][Ring1][C][C][=C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][O][Ring1][#Branch1]
|
CC1=C2C(=CC=C1)C(=CC3=NN=C(N32)SCC(=O)C4=CNC5=CC=CC=C54)C
|
21,000,087
|
[C][C][=C][C][=N][N][=C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][Ring2][Ring1][C][C][=C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][O][Ring1][#Branch1]
|
CC1=C2C(=CC=C1)C(=CC3=NN=C(N32)SCC(=O)C4=CC5=CC=CC=C5O4)C
|
21,000,088
|
[C][C][=C][C][=N][N][=C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C][C][=C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][O][Ring1][#Branch1]
|
CC1=C2C(=CC=C1)C(=CC3=NN=C(N32)SCC(=O)NC(C)C4=CC=CC=C4)C
|
21,000,089
|
[C][C][=C][C][=N][N][=C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][Ring2][Ring1][Ring2][C][=C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][=N][Ring1][#Branch1]
|
CC1=C2C(=CC=C1)C(=CC3=NN=C(N32)SCC(=O)NC4=CC=CC5=CC=CC=C54)C
|
21,000,090
|
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][C][=C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][Ring1][#C][Ring1][N]
|
CC1=C2C(=CC=C1)C(=CC3=NN=C(N32)SCC(=O)NC4=CC=CC=C4C)C
|
21,000,091
|
[C][C][C][C][C][=C][C][=C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][C][=C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][Ring1][#C][Ring1][N][C][=C][Ring2][Ring1][#Branch2]
|
CCCCC1=CC=C(C=C1)NC(=O)CSC2=NN=C3N2C4=C(C=CC=C4C(=C3)C)C
|
21,000,092
|
[C][C][=C][C][=C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][C][=C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][Ring1][#C][Ring1][N][C][=C][Ring2][Ring1][#Branch2][C]
|
CC1=C2C(=CC=C1)C(=CC3=NN=C(N32)SCC(=O)NC4=CC(=C(C=C4)C)C)C
|
21,000,093
|
[C][C][=C][C][=N][N][=C][Branch1][P][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Ring1][P][C][=C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][#Branch2][Ring1][#Branch1]
|
CC1=C2C(=CC=C1)C(=CC3=NN=C(N32)SCC(=O)NC4=CC=CC=C4F)C
|
21,000,094
|
[C][C][=C][C][=N][N][=C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring1][P][C][=C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][#Branch2][Ring1][#Branch1]
|
CC1=C2C(=CC=C1)C(=CC3=NN=C(N32)SCC(=O)NC4=CC=C(C=C4)F)C
|
21,000,095
|
[C][C][=C][C][=N][N][=C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][Ring2][Ring1][C][C][=C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][O][Ring1][#Branch1]
|
CC1=C2C(=CC=C1)C(=CC3=NN=C(N32)SCC(=O)NC4=CC(=C(C=C4)Cl)Cl)C
|
21,000,096
|
[C][C][=C][C][=N][N][=C][Branch2][Ring1][O][S][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Cl][N][Ring2][Ring1][Branch1][C][=C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][=C][Ring1][#Branch1]
|
CC1=C2C(=CC=C1)C(=CC3=NN=C(N32)SCC(=O)NC4=C(C=CC(=C4)C(F)(F)F)Cl)C
|
21,000,097
|
[C][C][=C][C][=N][N][=C][Branch2][Ring2][C][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S][N][Ring2][Ring1][#Branch2][C][=C][Branch1][C][C][C][=C][C][=C][Ring2][Ring2][Ring1][Ring1][#Branch1]
|
CC1=C2C(=CC=C1)C(=CC3=NN=C(N32)SCC(=O)NC4=CC=C(C=C4)S(=O)(=O)N5CCCCCC5)C
|
21,000,098
|
[C][C][=C][C][=N][N][=C][Branch2][Ring1][O][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][N][Ring2][Ring1][#Branch1][C][=C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][S][Ring1][#Branch1]
|
CC1=C2C(=CC=C1)C(=CC3=NN=C(N32)SCC(=O)NC4=CC=C(C=C4)OC5=CC=CC=C5)C
|
21,000,099
|
[C][C][=C][C][=N][N][=C][Branch2][Ring1][Ring1][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][P][C][=C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][#Branch2][Ring1][#Branch1]
|
CC1=C2C(=CC=C1)C(=CC3=NN=C(N32)SC(C)C(=O)NC4=CC=CC=C4)C
|
21,000,100
|
[C][C][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][N][=C][C][=C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][Ring1][#C][Ring1][N][C][=C][Ring2][Ring1][O]
|
CCC1=CC=C(C=C1)NC(=O)C(C)SC2=NN=C3N2C4=C(C=CC=C4C(=C3)C)C
|
End of preview.
This dataset consists of Pubchem molecules downloaded from: https://ftp.ncbi.nlm.nih.gov/pubchem/Compound/CURRENT-Full/
There are in total ~85M compounds for training, with an additional ~10M held out for validation and testing.
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