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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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