ID
large_stringlengths
1
7
smiles
stringlengths
15
57
selfies
stringlengths
55
294
safe
stringlengths
15
83
1929058
COc1ccc(NC(=O)CCNC(=O)c2cc(C)nn2C)cc1
[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Branch1]
c15ccc7cc1.c18cc(C)nn1C.C3(=O)CC6.C48=O.CO5.N37.N46
1929059
Cc1cc(C(=O)NCCC(=O)Nc2ccccc2)n(C)n1
[C][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][N][=Ring2][Ring1][Ring2]
Cc1cc7n(C)n1.c16ccccc1.C5CC4=O.C37=O.N35.N46
1929060
CC(=O)c1ccc(NC(=O)CCNC(=O)c2cc(C)nn2C)cc1
[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Branch1]
c18ccc6cc1.c17cc(C)nn1C.C3(=O)CC5.CC8=O.C47=O.N36.N45
1929061
COc1ccc(C)cc1NC(=O)CCNC(=O)c1cc(C)nn1C
[C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C]
c14ccc(C)cc16.c17cc(C)nn1C.C2(=O)CC5.C37=O.CO4.N26.N35
1929062
CC(=O)Nc1ccc(NC(=O)CCNC(=O)c2cc(C)nn2C)cc1
[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Branch1]
c17ccc8cc1.c19cc(C)nn1C.C4(=O)CC6.CC3=O.C59=O.N37.N48.N56
1929063
Cc1cc(C(=O)NCCC(=O)Nc2ccc(C(C)C)cc2)n(C)n1
[C][C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][N][Branch1][C][C][N][=Ring2][Ring1][#Branch1]
Cc1cc7n(C)n1.c16ccc8cc1.C5CC4=O.C37=O.C8(C)C.N35.N46
1929064
CCOc1ccc(NC(=O)CCNC(=O)c2cc(C)nn2C)cc1
[C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Branch1]
c16ccc8cc1.c19cc(C)nn1C.C3(=O)CC7.C49=O.CC5.O56.N38.N47
1929065
Cc1cc(C(=O)NCCC(=O)N2CCCC2)n(C)n1
[C][C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][Branch1][C][C][N][=Ring2][Ring1][C]
Cc1cc6n(C)n1.C5CC4=O.N14CCCC1.C36=O.N35
1929066
Cc1cc(C(=O)NCCC(=O)NCCc2ccccc2)n(C)n1
[C][C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][N][=Ring2][Ring1][=Branch1]
Cc1cc7n(C)n1.c18ccccc1.C5CC4=O.C37=O.C6C8.N35.N46
1929067
CC1CN(C(=O)c2ccccc2OCc2nnnn2C)CC(C)O1
[C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Branch1][C][C][O][Ring2][Ring1][#Branch1]
CC1CN3CC(C)O1.c16ccccc15.c17nnnn1C.C36=O.O45.C47
1929068
Cn1nccc1C(=O)NCC(=O)N1CCN(c2ccccc2F)CC1
[C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N]
N14CCN6CC1.c16ccccc1F.Cn1nccc17.C5C4=O.C37=O.N35
1929071
CCn1nc(C)c2ncnc(Nc3cccc(C(N)=O)c3)c21
[C][C][N][N][=C][Branch1][C][C][C][=N][C][=N][C][Branch1][P][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][=C][Ring1][S][Ring2][Ring1][Ring2]
n17nc(C)c2ncnc4c21.c15cccc6c1.C6(N)=O.CC7.N45
1929072
CCn1nc(C)c2ncnc(Nc3cccc(COC)c3)c21
[C][C][N][N][=C][Branch1][C][C][C][=N][C][=N][C][Branch1][#C][N][C][=C][C][=C][C][Branch1][Ring2][C][O][C][=C][Ring1][=Branch2][=C][Ring1][S][Ring2][Ring1][Ring2]
n17nc(C)c2ncnc5c21.c16cccc8c1.CC7.N56.C48.O4C
1929073
CCn1nc(C)c2ncnc(Nc3ccc(OC)cc3)c21
[C][C][N][N][=C][Branch1][C][C][C][=N][C][=N][C][Branch1][=C][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=C][Ring1][#C][Ring2][Ring1][Ring1]
n17nc(C)c2ncnc5c21.c16ccc4cc1.CC7.N56.O4C
1929074
CCn1nc(C)c2ncnc(Nc3ccccc3)c21
[C][C][N][N][=C][Branch1][C][C][C][=N][C][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][Ring1][P]
n16nc(C)c2ncnc4c21.c15ccccc1.CC6.N45
1929076
CCOc1ccc(Nc2ncnc3c(C)nn(CC)c23)cc1
[C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=N][C][=N][C][C][Branch1][C][C][=N][N][Branch1][Ring1][C][C][C][Ring1][N][=Ring1][Branch2][C][=C][Ring2][Ring1][Ring1]
c16ncnc2c(C)nn8c12.c15ccc7cc1.CC4.O45.N67.C8C
1929077
CCn1nc(C)c2nc(C)nc(Nc3ccccc3)c21
[C][C][N][N][=C][Branch1][C][C][C][=N][C][Branch1][C][C][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][Ring2][Ring1][C]
n16nc(C)c2nc(C)nc4c21.c15ccccc1.CC6.N45
1929078
CCn1nc(C)c2nc(C)nc(Nc3ccc(C)cc3)c21
[C][C][N][N][=C][Branch1][C][C][C][=N][C][Branch1][C][C][=N][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][Ring1][#C][Ring2][Ring1][Ring1]
n16nc(C)c2nc(C)nc4c21.c15ccc(C)cc1.CC6.N45
1929079
CCn1nc(C)c2nc(C)nc(Nc3cc(OC)ccc3OC)c21
[C][C][N][N][=C][Branch1][C][C][C][=N][C][Branch1][C][C][=N][C][Branch1][S][N][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][=C][Ring2][Ring1][C][Ring2][Ring1][=Branch1]
n18nc(C)c2nc(C)nc6c21.c17cc4ccc15.CC8.N67.O4C.O5C
1929080
CCn1nc(C)c2nc(C)nc(Nc3cccc(OC)c3)c21
[C][C][N][N][=C][Branch1][C][C][C][=N][C][Branch1][C][C][=N][C][Branch1][=C][N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][Ring1][S][Ring2][Ring1][Ring2]
n17nc(C)c2nc(C)nc5c21.c16cccc4c1.CC7.N56.O4C
1929081
CCn1nc(C)c2nc(C)nc(Nc3ccc(OC)cc3OC)c21
[C][C][N][N][=C][Branch1][C][C][C][=N][C][Branch1][C][C][=N][C][Branch1][S][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][=C][Ring2][Ring1][C][Ring2][Ring1][=Branch1]
n18nc(C)c2nc(C)nc6c21.c17ccc4cc15.CC8.N67.O4C.O5C
1929082
CCOc1ccc(Nc2nc(C)nc3c(C)nn(CC)c23)cc1
[C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=N][C][Branch1][C][C][=N][C][C][Branch1][C][C][=N][N][Branch1][Ring1][C][C][C][Ring1][=N][=Ring1][Branch2][C][=C][Ring2][Ring1][Ring2]
c16nc(C)nc2c(C)nn8c12.c15ccc7cc1.CC4.O45.N67.C8C
1929083
CCn1nc(C)c2nc(C)nc(Nc3cc(C)ccc3OC)c21
[C][C][N][N][=C][Branch1][C][C][C][=N][C][Branch1][C][C][=N][C][Branch1][#C][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][=C][Ring1][P][Ring2][Ring1][Branch1]
n17nc(C)c2nc(C)nc5c21.c16cc(C)ccc14.CC7.N56.O4C
1929084
CCn1nc(C)c2nc(C)nc(NCc3ccc(C)cc3)c21
[C][C][N][N][=C][Branch1][C][C][C][=N][C][Branch1][C][C][=N][C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][Ring1][S][Ring2][Ring1][Ring2]
n16nc(C)c2nc(C)nc5c21.c17ccc(C)cc1.CC6.N45.C47
1929085
CN(C)C(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl
[C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][Cl]
c15ccc(S6(=O)=O)cc1Cl.N16CCCC1.C3(=O)C4.CN3C.O45
1929086
CC1CN(C(=O)OC(C)(C)C)CCN1Cc1ccc(F)cc1
[C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][N][Ring1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
CC1CN3CCN15.c16ccc(F)cc1.C4(C)(C)C.C23=O.O24.C56
1929088
COC(=O)C1CC(OC(C)=O)CN1S(=O)(=O)c1ccc(C)cc1
[C][O][C][=Branch1][C][=O][C][C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][N][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]
S5(=O)(=O)c1ccc(C)cc1.C16CC4CN15.C26=O.C3(C)=O.CO2.O34
1929089
Cc1ccc2c(NC(=O)c3cccs3)nn(C)c2n1
[C][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=N][N][Branch1][C][C][C][Ring1][=C][=N][Ring2][Ring1][C]
Cc1ccc2c5nn(C)c2n1.c16cccs1.C46=O.N45
1929090
OCCN1CCN(c2nc(-c3ccco3)nc3ccccc23)CC1
[O][C][C][N][C][C][N][Branch2][Ring1][Branch2][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1]
c15nc6nc2ccccc12.N14CCN5CC1.c16ccco1.OCC4
1929091
C=CCn1c2c(ccc1=O)CCN(C(=O)C1CCC1)CC2
[C][=C][C][N][C][=C][Branch1][#Branch1][C][=C][C][Ring1][=Branch1][=O][C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][C][Ring1][P]
n15c2c(ccc1=O)CCN3CC2.C14CCC1.C=CC5.C34=O
1929092
O=C(C1CCOC1)N1CCc2ccc(=O)n(CC3CC3)c2CC1
[O][=C][Branch1][Branch2][C][C][C][O][C][Ring1][Branch1][N][C][C][C][C][=C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Ring1][O][C][C][Ring1][S]
N14CCc2ccc(=O)n6c2CC1.C15CCOC1.O=C45.C17CC1.C67
1929093
COCC(=O)N1CCc2ccc(=O)n(CC3CCOCC3)c2CC1
[C][O][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][C][C][O][C][C][Ring1][=Branch1][C][=Ring1][=C][C][C][Ring2][Ring1][Ring1]
N14CCc2ccc(=O)n6c2CC1.C17CCOCC1.C5C4=O.CO5.C67
1929094
O=c1ccc2c(n1Cc1cccnc1)CCN(C1CCOC1)CC2
[O][=C][C][=C][C][=C][Branch1][=N][N][Ring1][=Branch1][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][N][Branch1][Branch2][C][C][C][O][C][Ring1][Branch1][C][C][Ring2][Ring1][Ring2]
O=c1ccc2c(n14)CCN3CC2.c15cccnc1.C13CCOC1.C45
1929095
O=C(C1CC1)N1CCc2ccc(=O)n(Cc3cccnc3)c2CC1
[O][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][C][C][C][=C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Ring1][=C][C][C][Ring2][Ring1][Ring1]
N14CCc2ccc(=O)n6c2CC1.c17cccnc1.O=C45.C15CC1.C67
1929097
O=C(NC1CC1)N1CCc2ccc(=O)n(Cc3cccnc3)c2CC1
[O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][N][C][C][C][C][=C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Ring1][=C][C][C][Ring2][Ring1][Ring1]
N15CCc2ccc(=O)n7c2CC1.c18cccnc1.O=C45.C16CC1.N46.C78
1929098
COCC(=O)N1CCc2ccc(=O)n(Cc3csc(C)n3)c2CC1
[C][O][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=Branch1][C][=O][N][Branch1][N][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][C][=Ring1][=C][C][C][Ring2][Ring1][Ring1]
N14CCc2ccc(=O)n6c2CC1.c17csc(C)n1.C5C4=O.CO5.C67
1929099
O=C(Cc1ccsc1)N1CCn2cc(CN3CCOCC3)nc2C1
[O][=C][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][N][C][C][N][C][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][C][Ring1][S]
N14CCn2cc6nc2C1.N15CCOCC1.c17ccsc1.O=C4C7.C56
1929100
O=C(Cc1cccc(F)c1)N1CCn2cc(Cn3cccn3)nc2C1
[O][=C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][N][C][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][=C][Ring1][O][C][Ring1][#C]
N14CCn2cc6nc2C1.c17cccc(F)c1.n15cccn1.O=C4C7.C56
1929101
O=C(Cc1ccc(F)cc1)N1CCn2cc(Cn3cccn3)nc2C1
[O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][N][C][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][=C][Ring1][O][C][Ring1][#C]
N14CCn2cc6nc2C1.c17ccc(F)cc1.n15cccn1.O=C4C7.C56
1929103
O=C(c1cccs1)N1CCn2cc(Cn3cncn3)nc2C1
[O][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][C][N][C][=C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][N][=C][Ring1][O][C][Ring1][#C]
N14CCn2cc7nc2C1.c15cccs1.n16cncn1.O=C45.C67
1929104
O=C(CC1CCCC1)N1CCn2cc(Cn3cncn3)nc2C1
[O][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][N][C][C][N][C][=C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][N][=C][Ring1][O][C][Ring1][#C]
N14CCn2cc6nc2C1.C17CCCC1.n15cncn1.O=C4C7.C56
1929105
CS(=O)(=O)NCc1cn2c(n1)CN(C(=O)c1cccs1)CC2
[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=C]
c17cn2c(n1)CN3CC2.c16cccs1.CS5(=O)=O.C36=O.N45.C47
1929106
CS(=O)(=O)N1CCn2cc(CNC(=O)C3CCC3)nc2C1
[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=C][Branch1][=N][C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][N][=C][Ring1][=N][C][Ring1][P]
N16CCn2cc8nc2C1.CS6(=O)=O.C17CCC1.C47=O.C58.N45
1929107
Cc1ccsc1C(=O)N1CCCn2c(nc(CN(C)C)cc2=O)C1
[C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][S][=N][C][Branch1][#Branch1][C][N][Branch1][C][C][C][=C][C][Ring1][#Branch2][=O][C][Ring1][S]
N13CCCn2c(nc6cc2=O)C1.Cc1ccsc15.C35=O.N4(C)C.C46
1929108
O=C(c1ccoc1)N1CCCn2c(nc(CN3CCCC3)cc2=O)C1
[O][=C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][N][C][C][C][N][C][=Branch2][Ring1][C][=N][C][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][=C][C][Ring1][N][=O][C][Ring2][Ring1][C]
N14CCCn2c(nc7cc2=O)C1.c16ccoc1.N15CCCC1.O=C46.C57
1929109
O=C(NC1CC1)N1CCCn2c(nc(Cn3cncn3)cc2=O)C1
[O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][N][C][C][C][N][C][=Branch2][Ring1][C][=N][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][=C][C][Ring1][N][=O][C][Ring2][Ring1][C]
N15CCCn2c(nc8cc2=O)C1.n17cncn1.O=C45.C16CC1.N46.C78
1929110
O=c1cc(CNS(=O)(=O)C2CC2)nc2n1CCCNC2
[O][=C][C][=C][Branch1][#C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][N][=C][N][Ring1][=C][C][C][C][N][C][Ring1][#Branch1]
O=c1cc5nc2n1CCCNC2.S4(=O)(=O)C1CC1.C35.N34
1929111
CN1CCCn2c(nc(CNS(=O)(=O)C3CC3)cc2=O)C1
[C][N][C][C][C][N][C][=Branch2][Ring1][Branch2][=N][C][Branch1][#C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][C][Ring1][=C][=O][C][Ring2][Ring1][Ring2]
CN1CCCn2c(nc6cc2=O)C1.S5(=O)(=O)C1CC1.C46.N45
1929112
CC(=O)N1CCCn2c(nc(CNS(=O)(=O)C3CC3)cc2=O)C1
[C][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch2][Ring1][Branch2][=N][C][Branch1][#C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][C][Ring1][=C][=O][C][Ring2][Ring1][Ring2]
N14CCCn2c(nc7cc2=O)C1.S6(=O)(=O)C1CC1.CC4=O.C57.N56
1929113
NC(=O)N1CCCn2c(nc(CNS(=O)(=O)C3CC3)cc2=O)C1
[N][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch2][Ring1][Branch2][=N][C][Branch1][#C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][C][Ring1][=C][=O][C][Ring2][Ring1][Ring2]
N14CCCn2c(nc7cc2=O)C1.S6(=O)(=O)C1CC1.NC4=O.C57.N56
1929114
Cn1cccc1C(=O)NCc1cc(=O)n2c(n1)CNCCC2
[C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=Branch1][C][=O][N][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][N][C][C][C][Ring1][Branch2]
c16cc(=O)n2c(n1)CNCCC2.Cn1cccc15.C35=O.N34.C46
1929115
CN1CCCn2c(nc(CNC(=O)c3cccn3C)cc2=O)C1
[C][N][C][C][C][N][C][=Branch2][Ring1][Branch2][=N][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][=C][C][Ring1][S][=O][C][Ring2][Ring1][=Branch1]
CN1CCCn2c(nc7cc2=O)C1.c16cccn1C.C46=O.C57.N45
1929116
CCN1CCCn2c(nc(CNC(=O)c3cccn3C)cc2=O)C1
[C][C][N][C][C][C][N][C][=Branch2][Ring1][Branch2][=N][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][=C][C][Ring1][S][=O][C][Ring2][Ring1][=Branch1]
N15CCCn2c(nc8cc2=O)C1.c17cccn1C.C47=O.CC5.C68.N46
1929117
CC(C)N1CCCn2c(nc(CNC(=O)c3cccn3C)cc2=O)C1
[C][C][Branch1][C][C][N][C][C][C][N][C][=Branch2][Ring1][Branch2][=N][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][=C][C][Ring1][S][=O][C][Ring2][Ring1][=Branch1]
N15CCCn2c(nc8cc2=O)C1.c17cccn1C.CC5C.C47=O.C68.N46
1929118
CC(=O)N1CCCn2c(nc(CNC(=O)c3cccn3C)cc2=O)C1
[C][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch2][Ring1][Branch2][=N][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][=C][C][Ring1][S][=O][C][Ring2][Ring1][=Branch1]
N14CCCn2c(nc8cc2=O)C1.c17cccn1C.CC4=O.C57=O.C68.N56
1929119
Cn1cccc1C(=O)NCc1cc(=O)n2c(n1)CN(C(N)=O)CCC2
[C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=Branch1][C][=O][N][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][N][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][C][Ring1][O]
c17cc(=O)n2c(n1)CN4CCC2.Cn1cccc16.C36=O.C4(N)=O.N35.C57
1929120
Cc1oncc1C(=O)NCc1cc(=O)n2c(n1)CN(C)CCC2
[C][C][O][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=Branch1][C][=O][N][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][N][Branch1][C][C][C][C][C][Ring1][=Branch2]
c16cc(=O)n2c(n1)CN(C)CCC2.Cc1oncc15.C35=O.N34.C46
1929121
COCC1c2c(cnn2C)CCN1C(=O)c1cscn1
[C][O][C][C][C][=C][Branch1][#Branch1][C][=N][N][Ring1][Branch1][C][C][C][N][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][S][C][=N][Ring1][Branch1]
C4C1c2c(cnn2C)CCN13.c15cscn1.C35=O.CO4
1929122
CCOCC1c2c(cnn2C)CCN1C(=O)c1ccncn1
[C][C][O][C][C][C][=C][Branch1][#Branch1][C][=N][N][Ring1][Branch1][C][C][C][N][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=N][C][=N][Ring1][=Branch1]
C5C1c2c(cnn2C)CCN13.c16ccncn1.C36=O.CC4.O45
1929123
Cn1ncc2c1C(COCC1CC1)N(C(=O)c1ccsc1)CC2
[C][N][N][=C][C][=C][Ring1][Branch1][C][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring2][Ring1][Ring1]
Cn1ncc2c1C(C4)N3CC2.c16ccsc1.C17CC1.C36=O.O45.C57
1929124
CCn1ncc2c1C(COC)N(C(=O)c1cscn1)CC2
[C][C][N][N][=C][C][=C][Ring1][Branch1][C][Branch1][Ring2][C][O][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][S][C][=N][Ring1][Branch1][C][C][Ring1][S]
n16ncc2c1C(C4)N3CC2.c15cscn1.C35=O.CC6.O4C
1929125
CCn1ncc2c1C(COCC1CC1)N(C(=O)c1ccco1)CC2
[C][C][N][N][=C][C][=C][Ring1][Branch1][C][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring2][Ring1][Ring1]
n17ncc2c1C(C4)N3CC2.c16ccco1.C18CC1.C36=O.CC7.O45.C58
1929126
CCn1ncc2c1C(COCC1CC1)N(C(=O)c1ccsc1)CC2
[C][C][N][N][=C][C][=C][Ring1][Branch1][C][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring2][Ring1][Ring1]
n17ncc2c1C(C4)N3CC2.c16ccsc1.C18CC1.C36=O.CC7.O45.C58
1929128
COCC1c2c(cnn2CC2CC2)CCN1Cc1ccco1
[C][O][C][C][C][=C][Branch1][N][C][=N][N][Ring1][Branch1][C][C][C][C][Ring1][Ring1][C][C][N][Ring1][=N][C][C][=C][C][=C][O][Ring1][Branch1]
C3C1c2c(cnn25)CCN14.c16ccco1.C17CC1.CO3.C57.C46
1929129
COCC1c2c(cnn2CC2CC2)CCN1Cc1ccc(C)o1
[C][O][C][C][C][=C][Branch1][N][C][=N][N][Ring1][Branch1][C][C][C][C][Ring1][Ring1][C][C][N][Ring1][=N][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1]
C3C1c2c(cnn25)CCN14.c16ccc(C)o1.C17CC1.CO3.C57.C46
1929130
CCOCC1c2c(cnn2CC2CC2)CCN1Cc1scnc1C
[C][C][O][C][C][C][=C][Branch1][N][C][=N][N][Ring1][Branch1][C][C][C][C][Ring1][Ring1][C][C][N][Ring1][=N][C][C][S][C][=N][C][=Ring1][Branch1][C]
C4C1c2c(cnn26)CCN15.c17scnc1C.C18CC1.CC3.O34.C68.C57
1929131
COCC1CN(C(=O)c2cccc3c2OCCO3)Cc2c1cnn2C
[C][O][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1][C][C][=C][Ring2][Ring1][C][C][=N][N][Ring1][Branch1][C]
C5C1CN4Cc2c1cnn2C.c16cccc2c1OCCO2.C46=O.CO5
1929132
COCC1CN(Cc2ccco2)Cc2c1cnn2CC1CC1
[C][O][C][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][=C][Ring1][N][C][=N][N][Ring1][Branch1][C][C][C][C][Ring1][Ring1]
C3C1CN4Cc2c1cnn25.c16ccco1.C17CC1.CO3.C46.C57
1929133
COCC1CN(Cc2cccnc2OC)Cc2c1cnn2CC1CC1
[C][O][C][C][C][N][Branch1][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][C][=C][Ring1][#C][C][=N][N][Ring1][Branch1][C][C][C][C][Ring1][Ring1]
C3C1CN5Cc2c1cnn26.c18cccnc14.C17CC1.CO3.C58.O4C.C67
1929134
COCC1CN(Cc2cccs2)Cc2cn(C)nc21
[C][O][C][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][Ring1][S]
C3C1CN4Cc2cn(C)nc21.c15cccs1.CO3.C45
1929135
CCOCC1CN(c2cc(OC)ncn2)Cc2cn(C)nc21
[C][C][O][C][C][C][N][Branch1][=N][C][=C][C][Branch1][Ring1][O][C][=N][C][=N][Ring1][Branch2][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][Ring2][Ring1][C]
C4C1CN6Cc2cn(C)nc21.c16cc5ncn1.CC3.O34.O5C
1929136
Cn1cc2c(n1)C(COc1cccnc1)CN(C(=O)C1CCC1)C2
[C][N][C][=C][C][=Branch1][Ring2][=N][Ring1][Branch1][C][Branch1][O][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][Ring2][Ring1][Branch1]
Cn1cc2c(n1)C(C4)CN3C2.c15cccnc1.C16CCC1.C36=O.O45
1929137
CCn1cc2c(n1)C(COC)CN(C(=O)c1cc(C)nn1CC)C2
[C][C][N][C][=C][C][=Branch1][Ring2][=N][Ring1][Branch1][C][Branch1][Ring2][C][O][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][C][C][Ring2][Ring1][Ring2]
n16cc2c(n1)C(C4)CN3C2.c15cc(C)nn17.C35=O.CC6.O4C.C7C
1929138
COCC1CN(C(=O)Cc2ccccc2)Cc2cn(CC3CC3)nc21
[C][O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][N][=C][Ring1][=Branch2][Ring2][Ring1][=Branch1]
C5C1CN4Cc2cn6nc21.c18ccccc1.C4(=O)C8.C17CC1.CO5.C67
1929139
CCOCC1CN(Cc2cccnc2)Cc2cn(CC3CC3)nc21
[C][C][O][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][=C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][N][=C][Ring1][=Branch2][Ring2][Ring1][Ring2]
C5C1CN6Cc2cn7nc21.c19cccnc1.C18CC1.CC4.O45.C69.C78
1929140
COCC1CN(Cc2nccs2)Cc2cn(CC3CCCC3)nc21
[C][O][C][C][C][N][Branch1][=Branch2][C][C][=N][C][=C][S][Ring1][Branch1][C][C][=C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][N][=C][Ring1][O][Ring2][Ring1][Branch1]
C4C1CN5Cc2cn6nc21.c17nccs1.C18CCCC1.CO4.C57.C68
1929141
COCC1CN(Cc2ccccn2)Cc2cn(CC3CCCC3)nc21
[C][O][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][=C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][N][=C][Ring1][O][Ring2][Ring1][=Branch1]
C4C1CN5Cc2cn6nc21.c17ccccn1.C18CCCC1.CO4.C57.C68
1929142
Cn1ncc2c1C(COCC1CC1)CN(Cc1ccoc1)C2
[C][N][N][=C][C][=C][Ring1][Branch1][C][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][C][N][Branch1][=Branch2][C][C][C][=C][O][C][=Ring1][Branch1][C][Ring2][Ring1][C]
Cn1ncc2c1C(C3)CN5C2.c17ccoc1.C16CC1.O34.C46.C57
1929143
Cc1noc(C)c1CN1Cc2cnn(C)c2C(COCC2CC2)C1
[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][C][Ring1][S]
N15Cc2cnn(C)c2C(C3)C1.Cc1noc(C)c17.C16CC1.C57.O34.C46
1929144
Cn1ncc2c1C(COCC1CC1)CN(C(=O)c1ccco1)C2
[C][N][N][=C][C][=C][Ring1][Branch1][C][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Ring2][Ring1][Ring1]
Cn1ncc2c1C(C4)CN3C2.c16ccco1.C17CC1.C36=O.O45.C57
1929145
Cc1ccc(C(=O)N2Cc3cnn(C)c3C(COCC3CC3)C2)o1
[C][C][=C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][C][Ring1][S][O][Ring2][Ring1][#Branch1]
N14Cc2cnn(C)c2C(C5)C1.Cc1ccc7o1.C47=O.C18CC1.O56.C68
1929146
CCOCC1CN(C(=O)c2cscn2)Cc2cnn(CC)c21
[C][C][O][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][S][C][=N][Ring1][Branch1][C][C][C][=N][N][Branch1][Ring1][C][C][C][=Ring1][#Branch1][Ring2][Ring1][C]
C5C1CN3Cc2cnn7c21.c16cscn1.C36=O.CC4.O45.C7C
1929147
COCC1CN(c2ncccn2)Cc2cnn(CC3CC3)c21
[C][O][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][C][=N][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Ring1][=Branch2][Ring2][Ring1][Ring1]
C4C1CN5Cc2cnn6c21.c15ncccn1.C17CC1.CO4.C67
1929148
COCC1CN(C(=O)Cc2ccsc2)Cc2cnn(CC3CC3)c21
[C][O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][=C][S][C][=Ring1][Branch1][C][C][C][=N][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Ring1][=Branch2][Ring2][Ring1][Branch1]
C5C1CN4Cc2cnn6c21.c18ccsc1.C4(=O)C8.C17CC1.CO5.C67
1929149
CCOCC1CN(C(=O)c2cccn2C)Cc2cnn(CC3CC3)c21
[C][C][O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][C][C][C][=N][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Ring1][=Branch2][Ring2][Ring1][Branch1]
C6C1CN4Cc2cnn8c21.c17cccn1C.C47=O.C19CC1.CC5.O56.C89
1929150
CCOCC1CN(C(=O)c2cccs2)Cc2cnn(CC3CC3)c21
[C][C][O][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][C][=N][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Ring1][=Branch2][Ring2][Ring1][Ring2]
C6C1CN4Cc2cnn8c21.c17cccs1.C47=O.C19CC1.CC5.O56.C89
1929152
Cn1nnc2c1C(COCC1CC1)CN(C(=O)c1cscn1)C2
[C][N][N][=N][C][=C][Ring1][Branch1][C][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][S][C][=N][Ring1][Branch1][C][Ring2][Ring1][Ring1]
Cn1nnc2c1C(C4)CN3C2.c16cscn1.C17CC1.C36=O.O45.C57
1929155
CNC(=O)c1cnc2n1CCN(Cc1cccnc1OC)C2
[C][N][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][C][N][Branch1][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][Ring1][#C]
c16cnc2n1CCN5C2.c17cccnc14.C36=O.CN3.C57.O4C
1929156
CNC(=O)c1cnc2n1CCN(CC(=O)N(C)C)C2
[C][N][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][C][N][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][N]
c16cnc2n1CCN5C2.C5C4=O.C36=O.N4(C)C.CN3
1929157
CNC(=O)c1cnc2n1CCN(C(=O)C(C)C)C2
[C][N][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Ring1][O]
c15cnc2n1CCN4C2.C4(=O)C(C)C.C35=O.CN3
1929158
CNC(=O)c1cnc2n1CCN(C(=O)CC(C)C)C2
[C][N][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][Ring1][N]
c15cnc2n1CCN4C2.C4(=O)CC(C)C.C35=O.CN3
1929159
CNC(=O)c1cnc2n1CCN(C(=O)NC(C)C)C2
[C][N][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][C][N][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Ring1][N]
c17cnc2n1CCN4C2.C37=O.C45=O.C6(C)C.CN3.N56
1929160
CC(=O)N1CCn2c(C(=O)NC(C)C)cnc2C1
[C][C][=Branch1][C][=O][N][C][C][N][C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][N][=C][Ring1][O][C][Ring1][#C]
N13CCn2c6cnc2C1.CC3=O.C46=O.C5(C)C.N45
1929161
CN1CCN(C(=O)c2cccc(C#N)c2)Cc2cccnc21
[C][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Branch1]
CN1CCN3Cc2cccnc21.c14cccc(C#N)c1.C34=O
1929162
CN1CCN(C(=O)c2ccc(C#N)cc2)Cc2cccnc21
[C][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Branch1]
CN1CCN3Cc2cccnc21.c14ccc(C#N)cc1.C34=O
1929163
COCCN1CCN(C(=O)c2cccc(F)c2)Cc2cccnc21
[C][O][C][C][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Ring2]
N15CCN3Cc2cccnc21.c16cccc(F)c1.C4C5.C36=O.CO4
1929164
COCCN1CCN(C(=O)c2ccc(C#N)cc2)Cc2cccnc21
[C][O][C][C][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Branch1]
N15CCN3Cc2cccnc21.c16ccc(C#N)cc1.C4C5.C36=O.CO4
1929165
COCCN1CCN(C(=O)c2cccc(OC)c2)Cc2cccnc21
[C][O][C][C][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Branch1]
N16CCN3Cc2cccnc21.c17cccc5c1.C4C6.C37=O.CO4.O5C
1929166
O=C(NCC1Cn2nncc2CO1)c1ccc2c(c1)OCO2
[O][=C][Branch1][S][N][C][C][C][N][N][=N][C][=C][Ring1][Branch1][C][O][Ring1][=Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1]
C16Cn2nncc2CO1.c15ccc2c(c1)OCO2.O=C35.N34.C46
1929167
O=C(CC1CCCC1)NCC1Cn2nncc2CO1
[O][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][N][C][C][C][N][N][=N][C][=C][Ring1][Branch1][C][O][Ring1][=Branch2]
C15Cn2nncc2CO1.C16CCCC1.O=C3C6.N34.C45