molecule_smiles
stringlengths
1
2.5k
SELFIES
stringlengths
3
9.88k
COCC(C)(Nc1ccc(C)cc1F)C(=O)O
[C][O][C][C][Branch1][C][C][Branch1][=C][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][F][C][=Branch1][C][=O][O]
CCCC(CC)NC1(C(=O)O)CCSC1
[C][C][C][C][Branch1][Ring1][C][C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][S][C][Ring1][Branch2]
N#Cc1ccccc1Nc1cnnc(Cl)n1
[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][N][=N][C][Branch1][C][Cl][=N][Ring1][#Branch1]
CCCCOCCOc1cnnc(Cl)n1
[C][C][C][C][O][C][C][O][C][=C][N][=N][C][Branch1][C][Cl][=N][Ring1][#Branch1]
CCOCC(C)NC(C)(CC(C)C)C(=O)O
[C][C][O][C][C][Branch1][C][C][N][C][Branch1][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O]
CCC(C)C(C)NC(C)(CCOC)C(=O)O
[C][C][C][Branch1][C][C][C][Branch1][C][C][N][C][Branch1][C][C][Branch1][Branch1][C][C][O][C][C][=Branch1][C][=O][O]
O=C(O)c1ccc(OCCc2ccccc2)o1
[O][=C][Branch1][C][O][C][=C][C][=C][Branch1][N][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=C]
Clc1nncc(-n2cnc3ccccc32)n1
[Cl][C][=N][N][=C][C][Branch1][=C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=N][Ring1][#C]
CCCC(C)(NC(CC)(CC)CO)C(=O)O
[C][C][C][C][Branch1][C][C][Branch1][=N][N][C][Branch1][Ring1][C][C][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][O]
CCCC(C)N(C)C(C)(CCOC)C(=O)O
[C][C][C][C][Branch1][C][C][N][Branch1][C][C][C][Branch1][C][C][Branch1][Branch1][C][C][O][C][C][=Branch1][C][=O][O]
CC=CCOC1(C(=O)O)Cc2ccccc2C1
[C][C][=C][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N]
CCC(CC)(CO)NC(CC)(CC)C(=O)O
[C][C][C][Branch1][Ring1][C][C][Branch1][Ring1][C][O][N][C][Branch1][Ring1][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][O]
COCCC(C)(NCC(=O)N(C)C)C(=O)O
[C][O][C][C][C][Branch1][C][C][Branch1][N][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][O]
COCCC(C)(NCCNC(C)=O)C(=O)O
[C][O][C][C][C][Branch1][C][C][Branch1][#Branch2][N][C][C][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][O]
Clc1nncc(-n2ncc3ccccc32)n1
[Cl][C][=N][N][=C][C][Branch1][=C][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=N][Ring1][#C]
CCC(CC)N(C)C(C)(CCOC)C(=O)O
[C][C][C][Branch1][Ring1][C][C][N][Branch1][C][C][C][Branch1][C][C][Branch1][Branch1][C][C][O][C][C][=Branch1][C][=O][O]
N#Cc1ccc(Nc2cnnc(Cl)n2)cc1
[N][#C][C][=C][C][=C][Branch1][=N][N][C][=C][N][=N][C][Branch1][C][Cl][=N][Ring1][#Branch1][C][=C][Ring1][=C]
CC=CCOC1(C(=O)O)CCc2ccccc21
[C][C][=C][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N]
CN(CC(C)(C)C)C1(C(=O)O)CCSC1
[C][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][S][C][Ring1][Branch2]
CCNC(=O)CNC(C)(CCOC)C(=O)O
[C][C][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][Branch1][Branch1][C][C][O][C][C][=Branch1][C][=O][O]
COCCC(C)(NC(C)(C)C(N)=O)C(=O)O
[C][O][C][C][C][Branch1][C][C][Branch1][=C][N][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O]
COCCC(C)(OCC1CCCO1)C(=O)O
[C][O][C][C][C][Branch1][C][C][Branch1][#Branch2][O][C][C][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][O]
CNC(=O)C(C)NC(C)(CCOC)C(=O)O
[C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][Branch1][C][C][Branch1][Branch1][C][C][O][C][C][=Branch1][C][=O][O]
CCCNC(=O)CNC(C)(COC)C(=O)O
[C][C][C][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][Branch1][Ring2][C][O][C][C][=Branch1][C][=O][O]
Cc1nc(N)c(NCCCS(C)(=O)=O)[nH]1
[C][C][=N][C][Branch1][C][N][=C][Branch1][=N][N][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][NH1][Ring1][=C]
Clc1nncc(Sc2nncs2)n1
[Cl][C][=N][N][=C][C][Branch1][=Branch2][S][C][=N][N][=C][S][Ring1][Branch1][=N][Ring1][N]
COCCC(C)(OC1CCOCC1)C(=O)O
[C][O][C][C][C][Branch1][C][C][Branch1][#Branch2][O][C][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O]
COCCC(C)(NCCCC(N)=O)C(=O)O
[C][O][C][C][C][Branch1][C][C][Branch1][#Branch2][N][C][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O]
CCCC(CC)NC(C)(CCOC)C(=O)O
[C][C][C][C][Branch1][Ring1][C][C][N][C][Branch1][C][C][Branch1][Branch1][C][C][O][C][C][=Branch1][C][=O][O]
CCC(C)(Nc1cc(C#N)ccc1C)C(=O)O
[C][C][C][Branch1][C][C][Branch1][#C][N][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][C][C][=Branch1][C][=O][O]
CCNCCCNC(C)(CCOC)C(=O)O
[C][C][N][C][C][C][N][C][Branch1][C][C][Branch1][Branch1][C][C][O][C][C][=Branch1][C][=O][O]
COCCC(C)(OCC1CCOC1)C(=O)O
[C][O][C][C][C][Branch1][C][C][Branch1][#Branch2][O][C][C][C][C][O][C][Ring1][Branch1][C][=Branch1][C][=O][O]
COC(C)(C)CC(C)(NCCCN)C(=O)O
[C][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][=Branch1][N][C][C][C][N][C][=Branch1][C][=O][O]
N#Cc1cccc(Nc2cnnc(Cl)n2)c1
[N][#C][C][=C][C][=C][C][Branch1][=N][N][C][=C][N][=N][C][Branch1][C][Cl][=N][Ring1][#Branch1][=C][Ring1][=C]
COCCC(C)(NCCCN(C)C)C(=O)O
[C][O][C][C][C][Branch1][C][C][Branch1][#Branch2][N][C][C][C][N][Branch1][C][C][C][C][=Branch1][C][=O][O]
CCCNC(C)Cn1c(O)cc2ccccc21
[C][C][C][N][C][Branch1][C][C][C][N][C][Branch1][C][O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]
COCCC(C)(OC(C)CC(C)C)C(=O)O
[C][O][C][C][C][Branch1][C][C][Branch1][N][O][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O]
CCNC(C)CCn1c(O)cc2ccccc21
[C][C][N][C][Branch1][C][C][C][C][N][C][Branch1][C][O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]
COCC(C)(NCC(=O)NC(C)C)C(=O)O
[C][O][C][C][Branch1][C][C][Branch1][=N][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=Branch1][C][=O][O]
CNC(=O)CCNC1(C(=O)O)CCSC1
[C][N][C][=Branch1][C][=O][C][C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][S][C][Ring1][Branch2]
CCNC(CC)Cn1c(O)cc2ccccc21
[C][C][N][C][Branch1][Ring1][C][C][C][N][C][Branch1][C][O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]
COCCC(C)(NCC(C)N(C)C)C(=O)O
[C][O][C][C][C][Branch1][C][C][Branch1][N][N][C][C][Branch1][C][C][N][Branch1][C][C][C][C][=Branch1][C][=O][O]
CCC(C)Cn1c(O)c(N)c2cccc(C)c21
[C][C][C][Branch1][C][C][C][N][C][Branch1][C][O][=C][Branch1][C][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][Ring1][N]
CNC(=O)CCNC(C)(CCOC)C(=O)O
[C][N][C][=Branch1][C][=O][C][C][N][C][Branch1][C][C][Branch1][Branch1][C][C][O][C][C][=Branch1][C][=O][O]
CCCC(Cn1c(O)cc2ccccc21)NC
[C][C][C][C][Branch2][Ring1][C][C][N][C][Branch1][C][O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C]
CCCCCCOC(C)(CCOC)C(=O)O
[C][C][C][C][C][C][O][C][Branch1][C][C][Branch1][Branch1][C][C][O][C][C][=Branch1][C][=O][O]
CCCC(CC)Nc1c(O)[nH]c2ccccc12
[C][C][C][C][Branch1][Ring1][C][C][N][C][=C][Branch1][C][O][NH1][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
CCNC(C)(C#N)COCCc1ccccc1
[C][C][N][C][Branch1][C][C][Branch1][Ring1][C][#N][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
CCCNC(C#N)COCCc1ccccc1
[C][C][C][N][C][Branch1][Ring1][C][#N][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
CCC(C)Cn1c(O)c(NC)c2ccccc21
[C][C][C][Branch1][C][C][C][N][C][Branch1][C][O][=C][Branch1][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N]
CC1Cc2ccccc2N1C(C)(CN)C(C)C
[C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][Branch1][C][C][Branch1][Ring1][C][N][C][Branch1][C][C][C]
N#Cc1ccc(Oc2cnnc(Cl)n2)cc1
[N][#C][C][=C][C][=C][Branch1][=N][O][C][=C][N][=N][C][Branch1][C][Cl][=N][Ring1][#Branch1][C][=C][Ring1][=C]
COCCC(C)(OCCCC(C)C)C(=O)O
[C][O][C][C][C][Branch1][C][C][Branch1][#Branch2][O][C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O]
CCC(C)Cn1c(O)c(N)c2cc(C)ccc21
[C][C][C][Branch1][C][C][C][N][C][Branch1][C][O][=C][Branch1][C][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][Ring1][N]
CC(N)(C#N)CCCOCCc1ccccc1
[C][C][Branch1][C][N][Branch1][Ring1][C][#N][C][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
CC(CNC1(C(=O)O)CCSC1)N(C)C
[C][C][Branch1][P][C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][S][C][Ring1][Branch2][N][Branch1][C][C][C]
Clc1nncc(N2CCc3ccccc32)n1
[Cl][C][=N][N][=C][C][Branch1][=C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=N][Ring1][#C]
CC(C)NC(C#N)COCCc1ccccc1
[C][C][Branch1][C][C][N][C][Branch1][Ring1][C][#N][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
CCCNc1nc(C)c(-c2ccccc2)s1
[C][C][C][N][C][=N][C][Branch1][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][N]
[O-][S+]1CCN(c2cnnc(Cl)n2)CC1
[O-1][S+1][C][C][N][Branch1][N][C][=C][N][=N][C][Branch1][C][Cl][=N][Ring1][#Branch1][C][C][Ring1][=N]
COCCC(C)(C(=O)O)n1cc(Cl)cn1
[C][O][C][C][C][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=C][Branch1][C][Cl][C][=N][Ring1][=Branch1]
CCCCC(C)Nc1c(O)[nH]c2ccccc12
[C][C][C][C][C][Branch1][C][C][N][C][=C][Branch1][C][O][NH1][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
COCCOCCNc1cnnc(Cl)n1
[C][O][C][C][O][C][C][N][C][=C][N][=N][C][Branch1][C][Cl][=N][Ring1][#Branch1]
Nc1[nH]ncc1Sc1ncnc2[nH]cnc12
[N][C][NH1][N][=C][C][=Ring1][Branch1][S][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1]
CCCC(C)Cn1c(O)c(N)c2ccccc21
[C][C][C][C][Branch1][C][C][C][N][C][Branch1][C][O][=C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O]
CNC(C)(C#N)CCOCCc1ccccc1
[C][N][C][Branch1][C][C][Branch1][Ring1][C][#N][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
COCCC(C)(NCCC(=O)OC)C(=O)O
[C][O][C][C][C][Branch1][C][C][Branch1][#Branch2][N][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O]
CCOC(=O)CNC(C)(CCOC)C(=O)O
[C][C][O][C][=Branch1][C][=O][C][N][C][Branch1][C][C][Branch1][Branch1][C][C][O][C][C][=Branch1][C][=O][O]
C#Cc1cccc(NC(C)(COC)C(=O)O)c1
[C][#C][C][=C][C][=C][C][Branch1][S][N][C][Branch1][C][C][Branch1][Ring2][C][O][C][C][=Branch1][C][=O][O][=C][Ring1][#C]
COc1ccc(C(C)S(N)(=O)=O)c(F)c1
[C][O][C][=C][C][=C][Branch1][=N][C][Branch1][C][C][S][Branch1][C][N][=Branch1][C][=O][=O][C][Branch1][C][F][=C][Ring1][=N]
c1ccc2sc(CCNC3CCC3)nc2c1
[C][=C][C][=C][S][C][Branch1][#Branch2][C][C][N][C][C][C][C][Ring1][Ring2][=N][C][Ring1][N][=C][Ring1][S]
COCC(O)CN(C)c1cnnc(Cl)n1
[C][O][C][C][Branch1][C][O][C][N][Branch1][C][C][C][=C][N][=N][C][Branch1][C][Cl][=N][Ring1][#Branch1]
COCC(C)(NCC1COCCO1)C(=O)O
[C][O][C][C][Branch1][C][C][Branch1][O][N][C][C][C][O][C][C][O][Ring1][=Branch1][C][=Branch1][C][=O][O]
COc1ccc(C(C)S(N)(=O)=O)cc1F
[C][O][C][=C][C][=C][Branch1][=N][C][Branch1][C][C][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][N][F]
CNC(=O)CCNc1c(O)[nH]c2ccccc12
[C][N][C][=Branch1][C][=O][C][C][N][C][=C][Branch1][C][O][NH1][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
CCN(CCOC)C(C)(CCOC)C(=O)O
[C][C][N][Branch1][Branch1][C][C][O][C][C][Branch1][C][C][Branch1][Branch1][C][C][O][C][C][=Branch1][C][=O][O]
Cc1nc(N)c(NCCCS(N)(=O)=O)[nH]1
[C][C][=N][C][Branch1][C][N][=C][Branch1][=N][N][C][C][C][S][Branch1][C][N][=Branch1][C][=O][=O][NH1][Ring1][=C]
CCOCCCNC(C)(CCOC)C(=O)O
[C][C][O][C][C][C][N][C][Branch1][C][C][Branch1][Branch1][C][C][O][C][C][=Branch1][C][=O][O]
N#Cc1ccccc1Oc1cnnc(Cl)n1
[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][N][=N][C][Branch1][C][Cl][=N][Ring1][#Branch1]
COCCCCNC(C)(CCOC)C(=O)O
[C][O][C][C][C][C][N][C][Branch1][C][C][Branch1][Branch1][C][C][O][C][C][=Branch1][C][=O][O]
Cn1cc(CS(N)(=O)=O)c(=O)n(C)c1=O
[C][N][C][=C][Branch1][#Branch2][C][S][Branch1][C][N][=Branch1][C][=O][=O][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][=N][=O]
Clc1nncc(N2Cc3ccccc3C2)n1
[Cl][C][=N][N][=C][C][Branch1][=C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=N][Ring1][#C]
O=C(O)C1(NCCOCCO)CCOCC1
[O][=C][Branch1][C][O][C][Branch1][Branch2][N][C][C][O][C][C][O][C][C][O][C][C][Ring1][=N]
COCCC(C)(NC(C)C(=O)OC)C(=O)O
[C][O][C][C][C][Branch1][C][C][Branch1][N][N][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O]
COCCC(C)(C(=O)O)N1CCSC1=O
[C][O][C][C][C][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][C][S][C][Ring1][Branch1][=O]
CCC(C)(NC1CC1c1ccccc1)C(=O)O
[C][C][C][Branch1][C][C][Branch1][#C][N][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
CC(C)CC(C)(NCCOCCO)C(=O)O
[C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][Branch2][N][C][C][O][C][C][O][C][=Branch1][C][=O][O]
COCCC(C)(C(=O)O)N(C)C(C)COC
[C][O][C][C][C][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Branch1][C][C][C][Branch1][C][C][C][O][C]
CC(C)(C)C(O)Cn1c(O)cc2ccccc21
[C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][O][C][N][C][Branch1][C][O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]
Clc1nncc(-n2nnc3ccccc32)n1
[Cl][C][=N][N][=C][C][Branch1][=C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=N][Ring1][#C]
CC(NC1CC1(C)C)(C(=O)O)c1ccccc1
[C][C][Branch1][O][N][C][C][C][Ring1][Ring1][Branch1][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
CCNCCC(C)OCC=Cc1ccccc1
[C][C][N][C][C][C][Branch1][C][C][O][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]
COCCCCNC1(C(=O)O)CCSC1
[C][O][C][C][C][C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][S][C][Ring1][Branch2]
CCCCOCCNC(C)(COC)C(=O)O
[C][C][C][C][O][C][C][N][C][Branch1][C][C][Branch1][Ring2][C][O][C][C][=Branch1][C][=O][O]
COCCC(C)(C(=O)O)N1CCSCC1
[C][O][C][C][C][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][C][S][C][C][Ring1][=Branch1]
COCC(C)(NC(CO)CC(C)C)C(=O)O
[C][O][C][C][Branch1][C][C][Branch1][=N][N][C][Branch1][Ring1][C][O][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O]
Cc1ccc(OC(C)CCNC2CC2)c(C)c1
[C][C][=C][C][=C][Branch1][=C][O][C][Branch1][C][C][C][C][N][C][C][C][Ring1][Ring1][C][Branch1][C][C][=C][Ring1][S]
CCCC(C)(C(=O)O)N1Cc2ccccc2C1
[C][C][C][C][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2]
N#Cc1cccc(Oc2cnnc(Cl)n2)c1
[N][#C][C][=C][C][=C][C][Branch1][=N][O][C][=C][N][=N][C][Branch1][C][Cl][=N][Ring1][#Branch1][=C][Ring1][=C]
Cc1cc(C)cc(OC(C)CCNC2CC2)c1
[C][C][=C][C][Branch1][C][C][=C][C][Branch1][=C][O][C][Branch1][C][C][C][C][N][C][C][C][Ring1][Ring1][=C][Ring1][S]