ID
large_stringlengths
1
7
smiles
stringlengths
15
57
selfies
stringlengths
55
294
safe
stringlengths
15
83
1934966
Cn1nc(C(C)(C)C)cc1C(=O)Nc1ccc(-n2cccn2)cc1
[C][N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O]
Cn1nc6cc15.c14ccc7cc1.n17cccn1.C6(C)(C)C.C35=O.N34
1934967
CC(NC(=O)CN1CCCc2c(C(N)=O)cccc21)c1cccs1
[C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][N][C][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][Ring1][=Branch2][Ring1][=N][C][=C][C][=C][S][Ring1][Branch1]
N15CCCc2c6cccc21.c17cccs1.C3(=O)C5.CC47.C6(N)=O.N34
1934968
COCc1ccc(C(=O)N2CCN(C(=O)c3ccccc3O)CC2)o1
[C][O][C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][#C][O][Ring2][Ring1][=Branch1]
N14CCN5CC1.c18ccccc1O.c19ccc7o1.C47=O.C58=O.CO6.C69
1934969
COCc1ccc(C(=O)NCc2nc(-c3ccccc3)cs2)o1
[C][O][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O][O][Ring2][Ring1][Ring2]
c18ccc7o1.c19nc%10cs1.c1%10ccccc1.C47=O.CO5.C58.N46.C69
1934970
Cc1ccc(C(=O)NCCCC2CCCCC2)c(C)n1
[C][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][C][=N][Ring2][Ring1][Ring1]
Cc1ccc5c(C)n1.C16CCCCC1.C4CC6.C35=O.N34
1934971
COC(=O)c1c(C)[nH]c(C(=O)CN2CC(C)c3ccccc32)c1C
[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][Ring1][C]
N15CC(C)c2ccccc21.c17c(C)[nH]c6c1C.C6(=O)C5.C47=O.CO4
1934972
CC1CN(CC(=O)N(C2CCCC2)C2CC2)c2ccccc21
[C][C][C][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1]
CC1CN4c2ccccc21.C15CCCC1.C4C3=O.N356.C16CC1
1934973
COCc1ccc(C(=O)Nc2ccccc2-n2ccnc2)o1
[C][O][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1][O][Ring2][Ring1][Ring1]
c15ccccc18.c17ccc6o1.n18ccnc1.C36=O.CO4.C47.N35
1934975
CCN(Cc1ccoc1C(=O)OC)c1ccccc1
[C][C][N][Branch1][#C][C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
c17ccoc16.c15ccccc1.N345.C26=O.CC3.C47.O2C
1934976
Cc1ccc2[nH]nc(C(=O)NCC(=O)N3CCCCC3)c2c1
[C][C][=C][C][=C][NH1][N][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][Ring1][P][=C][Ring2][Ring1][Branch1]
Cc1ccc2[nH]nc7c2c1.N15CCCCC1.C6C5=O.C47=O.N46
1934977
Cc1cc(C(=O)NCC(=O)N2CCCCC2)c(C)n1-c1nccs1
[C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][Branch1][C][C][N][Ring2][Ring1][C][C][=N][C][=C][S][Ring1][Branch1]
Cc1cc6c(C)n17.N14CCCCC1.c17nccs1.C5C4=O.C36=O.N35
1934979
CCn1cc(C(=O)N2CCCC3(CCCO3)CC2)cn1
[C][C][N][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][#Branch1][C][C][C][O][Ring1][Branch1][C][C][Ring1][O][C][=N][Ring2][Ring1][C]
N14CCCC2(CCCO2)CC1.n16cc5cn1.C45=O.CC6
1934980
COc1cccc(C(C)NC(=O)c2cc(=O)nc3sccn23)c1
[C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][N][=C][S][C][=C][N][Ring1][#Branch2][Ring1][Branch1][=C][Ring2][Ring1][Branch1]
c17cc(=O)nc2sccn12.c15cccc8c1.C68C.C47=O.CO5.N46
1934981
Nc1ccc(-c2cc(N)nc(N3CCOCC3)n2)cn1
[N][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][C][Branch1][C][N][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][=N][C][=N][Ring2][Ring1][Ring1]
c15cc(N)nc4n1.Nc1ccc5cn1.N14CCOCC1
1934982
COCCC1CN(Cc2cnc(-c3ccc(Cl)cc3)nc2)CCO1
[C][O][C][C][C][C][N][Branch2][Ring1][#Branch1][C][C][=C][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][Ring1][=N][C][C][O][Ring2][Ring1][Ring2]
C16CN5CCO1.c17cnc8nc1.c18ccc(Cl)cc1.C4C6.CO4.C57
1934983
CCn1nc(C2CCOCC2)nc1CN1CCNC(=O)C1
[C][C][N][N][=C][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][O][C][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1]
n14nc6nc15.N13CCNC(=O)C1.C16CCOCC1.CC4.C35
1934984
CCc1ccc(CNC(=O)c2cc(C)n(-c3nccs3)c2C)s1
[C][C][C][=C][C][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][=Ring1][O][C][S][Ring2][Ring1][Branch1]
c16cc(C)n9c1C.c17ccc8s1.c19nccs1.C46=O.CC7.C58.N45
1934986
COC(=O)N1CCN(CC(=O)Nc2ccc(Cl)cc2Cl)CC1
[C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][C][Ring2][Ring1][C]
c17ccc(Cl)cc1Cl.N14CCN6CC1.C6C5=O.C34=O.CO3.N57
1934988
Cc1c(C(=O)NCc2cc3ccccc3o2)cnn1Cc1ccccc1
[C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=N][N][Ring2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
c18cc2ccccc2o1.Cc1c6cnn17.c19ccccc1.C46=O.N45.C58.C79
1934989
CCc1cc(C(=O)Nc2nc(CC)c(C)s2)[nH]n1
[C][C][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=N][C][Branch1][Ring1][C][C][=C][Branch1][C][C][S][Ring1][Branch2][NH1][N][=Ring1][S]
c14nc7c(C)s1.c16cc5[nH]n1.C35=O.CC6.N34.C7C
1934990
Cc1ccc2[nH]nc(C(=O)NCCOc3ccc4c(c3)OCO4)c2c1
[C][C][=C][C][=C][NH1][N][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2]
Cc1ccc2[nH]nc9c2c1.c17ccc2c(c1)OCO2.C59=O.C8C6.N58.O67
1934992
CC(=O)NC1CCCN(C(=O)COc2ccc(F)c(F)c2)C1
[C][C][=Branch1][C][=O][N][C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring2][Ring1][C]
c16ccc(F)c(F)c1.C17CCCN4C1.C4(=O)C5.CC3=O.N37.O56
1934994
CCN(Cc1ccoc1C(=O)OC)c1ccc(F)cc1
[C][C][N][Branch1][#C][C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
c15ccc(F)cc1.c17ccoc16.N345.C26=O.CC3.C47.O2C
1934995
CCN(Cc1ccc(C(=O)OC)o1)c1ccc(F)c(F)c1
[C][C][N][Branch1][P][C][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][O][Ring1][=Branch2][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2]
c15ccc(F)c(F)c1.c17ccc6o1.N345.C26=O.CC3.C47.O2C
1934997
CCN(Cc1ccoc1C(=O)OC)c1ccc(F)c(F)c1
[C][C][N][Branch1][#C][C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2]
c15ccc(F)c(F)c1.c17ccoc16.N345.C26=O.CC3.C47.O2C
1934998
CCN(Cc1ccoc1C(=O)OC)c1cccc(F)c1
[C][C][N][Branch1][#C][C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1]
c15cccc(F)c1.c17ccoc16.N345.C26=O.CC3.C47.O2C
1934999
Cc1ccc(CNC(=O)c2cc(C)n(-c3nccs3)c2C)s1
[C][C][=C][C][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][=Ring1][O][C][S][Ring2][Ring1][Branch1]
c16cc(C)n8c1C.Cc1ccc7s1.c18nccs1.C46=O.C57.N45
1935000
Cc1cc(C(=O)N2CCC(C(O)c3cccs3)CC2)cc(C)n1
[C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][N][C][Branch1][C][O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=N][=C][C][Branch1][C][C][=N][Ring2][Ring1][=Branch1]
Cc1cc5cc(C)n1.N14CCC7CC1.c16cccs1.C45=O.C67O
1935001
O=C(C1CCC1)N1CCCN(C(=O)C2CCCCn3nnnc32)CC1
[O][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][C][C][N][N][=N][N][=C][Ring1][Branch1][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1]
C5(=O)C1CCCCn2nnnc21.N14CCCN5CC1.C16CCC1.O=C46
1935002
O=C(NCC(CO)Cc1ccco1)c1c[nH]nc1-c1cccc(F)c1
[O][=C][Branch1][S][N][C][C][Branch1][Ring1][C][O][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1]
c16cccc(F)c1.C3C(C5)CO.c14c[nH]nc16.c15ccco1.O=C24.N23
1935003
CC(Cc1ccsc1)NC(=O)c1cc2ccccc2n(C)c1=O
[C][C][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring1][O][=O]
c15cc2ccccc2n(C)c1=O.c16ccsc1.CC4C6.C35=O.N34
1935004
O=C(NCCC1CC2CCC1C2)c1ccc(-n2ccnc2)cc1
[O][=C][Branch1][#C][N][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O]
C16CC2CCC1C2.c15ccc7cc1.n17ccnc1.O=C35.C4C6.N34
1935005
NC(=O)COc1ccc(C(=O)NCC2(c3ccc(F)cc3)CC2)cc1
[N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2]
c16ccc8cc1.c1%10ccc(F)cc1.NC(=O)C5.C19%10CC1.C48=O.O56.N47.C79
1935006
COC(=O)c1cc(CSc2nc3nc(C)c(C)c(C)n3n2)oc1C
[C][O][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][=Branch2][C][S][C][N][=C][N][=C][Branch1][C][C][C][Branch1][C][C][=C][Branch1][C][C][N][Ring1][=Branch2][N][=Ring1][N][O][C][=Ring2][Ring1][Ring1][C]
c18nc2nc(C)c(C)c(C)n2n1.c16cc7oc1C.C46=O.CO4.C57.S58
1935007
CC1(C)Oc2ccc(NC(=O)CNC(=O)c3cccc(F)c3)cc2O1
[C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2][O][Ring2][Ring1][Branch2]
CC1(C)Oc2ccc7cc2O1.c18cccc(F)c1.C4(=O)C6.C58=O.N47.N56
1935008
Cc1cc(NC(=O)c2cc(C(C)C)nc3onc(C)c23)[nH]n1
[C][C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][C][O][N][=C][Branch1][C][C][C][Ring1][=N][=Ring1][=Branch1][NH1][N][=Ring2][Ring1][Branch1]
c16cc7nc2onc(C)c12.Cc1cc5[nH]n1.C46=O.C7(C)C.N45
1935009
COc1ccnc(N2CCC(C(=O)NC(C)Cn3cncn3)CC2)n1
[C][O][C][=C][C][=N][C][Branch2][Ring1][=N][N][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][N][C][=N][C][=N][Ring1][Branch1][C][C][Ring1][P][=N][Ring2][Ring1][#Branch1]
c15ccnc7n1.N17CCC8CC1.n19cncn1.C6(C)C9.C48=O.CO5.N46
1935010
Cc1cc(C(=O)N2CCC(CC(N)=O)CC2)c(C)n1-c1nccs1
[C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][Ring1][#Branch2][=C][Branch1][C][C][N][Ring2][Ring1][C][C][=N][C][=C][S][Ring1][Branch1]
Cc1cc4c(C)n16.N13CCC5CC1.c16nccs1.C5C(N)=O.C34=O
1935011
CSc1ccc(C(=O)NCCc2cnn(C)c2)cc1
[C][S][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=C][Ring1][P]
c17ccc5cc1.c16cnn(C)c1.C35=O.C4C6.CS7.N34
1935012
Cc1ccc2ncc(C(=O)NCCc3cnn(C)c3)c(=O)n2c1
[C][C][C][=C][C][=N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][=Ring2][Ring1][=Branch1]
Cc1ccc2ncc6c(=O)n2c1.c17cnn(C)c1.C46=O.C5C7.N45
1935013
Cn1cc(CCNC(=O)c2cc(Cl)ccc2Br)cn1
[C][N][C][=C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Br][C][=N][Ring2][Ring1][C]
c15cc(Cl)ccc1Br.Cn1cc6cn1.C6C4.C35=O.N34
1935014
CCc1cc(C(=O)N2CCCC(NC(C)=O)C2)[nH]n1
[C][C][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Ring1][#Branch2][NH1][N][=Ring1][P]
N13CCCC5C1.c17cc6[nH]n1.C36=O.C4(C)=O.CC7.N45
1935015
CC(=O)NC1CCCN(C(=O)c2cc(C)n(-c3nccs3)c2C)C1
[C][C][=Branch1][C][=O][N][C][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][=Ring1][O][C][C][Ring2][Ring1][Ring2]
c17cc(C)n8c1C.C16CCCN5C1.c18nccs1.CC4=O.C57=O.N46
1935016
CCOC(=O)CN(CC)C(=O)c1nc(-c2ccco2)sc1C
[C][C][O][C][=Branch1][C][=O][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][S][C][=Ring1][#Branch2][C]
c18nc9sc1C.c19ccco1.C3(=O)C6.N467.C48=O.CC5.O35.C7C
1935018
CCOC(=O)CN(CC)C(=O)C1CCN(C(=O)C2CC2)CC1
[C][C][O][C][=Branch1][C][=O][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O]
C19CCN5CC1.C3(=O)C7.N478.C49=O.C5%10=O.C1%10CC1.CC6.O36.C8C
1935019
CCOC(=O)CN(CC)S(=O)(=O)c1cccc2cc(C)cnc12
[C][C][O][C][=Branch1][C][=O][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][Branch1][C][C][=C][N][=C][Ring1][O][Ring1][#Branch1]
S7(=O)(=O)c1cccc2cc(C)cnc12.C3(=O)C5.N567.CC4.O34.C6C
1935020
COC(=O)CC1CCCCN1C(=O)C(C)Oc1cccc(F)c1
[C][O][C][=Branch1][C][=O][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1]
C16CCCCN13.c15cccc(F)c1.C3(=O)C4C.C2(=O)C6.CO2.O45
1935021
COC(=O)CC1CCCCN1C(=O)C(C)(C)Oc1ccc(F)cc1
[C][O][C][=Branch1][C][=O][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
C16CCCCN13.c15ccc(F)cc1.C3(=O)C4(C)C.C2(=O)C6.CO2.O45
1935022
COC(=O)CC1CCCCN1C(=O)COc1ccc(Cl)cc1C
[C][O][C][=Branch1][C][=O][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C]
c15ccc(Cl)cc1C.C16CCCCN13.C2(=O)C6.C3(=O)C4.CO2.O45
1935023
CCN(CCCNc1c(C#N)cnc2ccccc12)S(C)(=O)=O
[C][C][N][Branch2][Ring1][#Branch1][C][C][C][N][C][=C][Branch1][Ring1][C][#N][C][=N][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O]
c17c(C#N)cnc2ccccc12.C4CC5.S6(C)(=O)=O.N346.CC3.N57
1935024
COc1ccccc1CCNc1ncnc2ccc(F)cc12
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][=N][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][O][Ring1][#Branch1]
c15ncnc2ccc(F)cc12.c13ccccc16.C6C4.CO3.N45
1935027
Fc1ccc2ncnc(NCCCOC3CCCCC3)c2c1
[F][C][=C][C][=C][N][=C][N][=C][Branch1][=C][N][C][C][C][O][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][P][=C][Ring2][Ring1][Branch1]
Fc1ccc2ncnc7c2c1.C15CCCCC1.C6CC4.N67.O45
1935028
O=C1CCCN1c1ccc(CNc2ncnc3ccc(F)cc23)cc1
[O][=C][C][C][C][N][Ring1][Branch1][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=N][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][O][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1]
c15ncnc2ccc(F)cc12.c17ccc6cc1.O=C1CCCN17.C46.N45
1935030
CN(CCCOc1ccccc1)c1ncnc2ccc(F)cc12
[C][N][Branch1][=N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][O][Ring1][#Branch1]
c16ncnc2ccc(F)cc12.c14ccccc1.C5CC3.CN56.O34
1935032
CN(CCc1ccccc1)c1ncnc2ccc(F)cc12
[C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][O][Ring1][#Branch1]
c14ncnc2ccc(F)cc12.c15ccccc1.CN34.C3C5
1935034
Nc1ccc(-c2nc3c(c(C(F)(F)F)n2)CCCC3)cn1
[N][C][=C][C][=C][Branch2][Ring1][O][C][=N][C][=C][Branch1][#C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#Branch2][C][C][C][C][Ring1][N][C][=N][Ring2][Ring1][Ring2]
c15nc4c2c(n1)CCCC2.Nc1ccc5cn1.C4(F)(F)F
1935035
Cc1cc(C(=O)N2CC(c3ccccn3)C2)cc(S(N)(=O)=O)c1C
[C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][#Branch2][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring2][Ring1][=Branch1][C]
Cc1cc5cc(S(N)(=O)=O)c1C.c16ccccn1.N14CC6C1.C45=O
1935036
Cc1c(C(=O)NCCN2CCOCC2)c2cc(O)ccc2n1C
[C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][Branch1][C]
Cc1c6c2cc(O)ccc2n1C.N15CCOCC1.C36=O.C4C5.N34
1935037
Cc1ccc(N(C)C)cc1NC(=O)NCCc1n[nH]c(N)n1
[C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][C][=N][NH1][C][Branch1][C][N][=N][Ring1][=Branch1]
Cc1ccc5cc16.c17n[nH]c(N)n1.N5(C)C.C23=O.C4C7.N26.N34
1935038
Cc1cc(C)n(C(C)CNC(=O)c2cc(C(F)(F)F)n[nH]2)n1
[C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][N][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][NH1][Ring1][=Branch2][N][=Ring2][Ring1][Branch1]
Cc1cc(C)n6n1.c15cc7n[nH]1.C6(C)C4.C7(F)(F)F.C35=O.N34
1935039
CC(C)Cc1cc(C(=O)NCc2cn3c(n2)SCC3)n(C)n1
[C][C][Branch1][C][C][C][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][S][C][C][Ring1][=Branch1][N][Branch1][C][C][N][=Ring2][Ring1][C]
c18cn2c(n1)SCC2.c17cc6n(C)n1.CC(C)C7.C46=O.N45.C58
1935040
OCc1nc(C2CCOCC2)nn1-c1nc2ccccc2[nH]1
[O][C][C][=N][C][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][=N][N][Ring1][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2]
c14nc2ccccc2[nH]1.c13nc5nn14.C15CCOCC1.OC3
1935041
CCCN1C(=O)C2CCC1CN(C(=O)c1cc(C)on1)C2
[C][C][C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][#Branch1][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][Ring1][#C]
N15C(=O)C2CCC1CN3C2.c14cc(C)on1.CCC5.C34=O
1935042
NC(=O)N1CCCC1c1nc(C2CCOCC2)n[nH]1
[N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][C][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][=N][NH1][Ring1][O]
N13CCCC14.c14nc5n[nH]1.C15CCOCC1.NC3=O
1935043
CNc1cc(C(=O)NCC(CO)Cc2cccs2)ccn1
[C][N][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][Branch1][Ring1][C][O][C][C][=C][C][=C][S][Ring1][Branch1][=C][C][=N][Ring2][Ring1][Ring1]
c15cc6ccn1.C4C(C7)CO.c17cccs1.C36=O.CN5.N34
1935044
CC(=O)c1cc(CN(C)Cc2cnc3ccccc3n2)cs1
[C][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][C][N][Branch1][C][C][C][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][=C][S][Ring2][Ring1][Ring1]
c17cnc2ccccc2n1.c16cc8cs1.CC6=O.N45C.C48.C57
1935045
O=C(NCc1ccccc1OC(F)(F)F)c1cc2ncccn2n1
[O][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][F][C][C][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2]
c16cc2ncccn2n1.c17ccccc14.O4C(F)(F)F.O=C36.N35.C57
1935046
CCOCC(=O)N1CCn2nc(Cc3ccccc3)cc2C1
[C][C][O][C][C][=Branch1][C][=O][N][C][C][N][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][Ring1][S]
N14CCn2nc7cc2C1.c18ccccc1.C6C4=O.CC5.O56.C78
1935047
CNC(=O)C1CCCCN1Cc1nc2ccccc2nc1C
[C][N][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][C]
c16nc2ccccc2nc1C.C15CCCCN14.C35=O.CN3.C46
1935049
CCC(c1cccnc1)N(C)C(=O)c1c(C)nc2cc(C)ccn12
[C][C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][C][=C][Branch1][C][C][C][=C][N][Ring1][O][Ring1][#Branch1]
c15c(C)nc2cc(C)ccn12.c16cccnc1.CCC46.N34C.C35=O
1935050
CC(C)c1cc(C(=O)N2CCN(C(=O)Cn3cnnn3)CC2)n[nH]1
[C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][N][C][=N][N][=N][Ring1][Branch1][C][C][Ring1][=C][=N][NH1][Ring2][Ring1][Branch1]
N14CCN5CC1.c18cc6n[nH]1.n17cnnn1.C5(=O)C7.CC8C.C46=O
1935051
Cc1cc(C(=O)Nc2ccc3ccccc3c2)nn1C
[C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=N][N][Ring2][Ring1][C][C]
c15ccc2ccccc2c1.Cc1cc6nn1C.C46=O.N45
1935052
Cc1cc(C(=O)C(C#N)c2nc3ccccc3s2)nn1C
[C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=N][N][Ring2][Ring1][Ring1][C]
c15nc2ccccc2s1.Cc1cc4nn1C.C4(=O)C5C#N
1935053
Cc1cc(C(=O)NCCCN2CCCC2=O)nn1C
[C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][Ring1][Branch1][=O][=N][N][Ring1][P][C]
Cc1cc5nn1C.N16CCCC1=O.C4CC6.C35=O.N34
1935054
O=C(Nc1cccc(C(=O)NCCO)c1)NC1CC1
[O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][O][=C][Ring1][N][N][C][C][C][Ring1][Ring1]
c16cccc8c1.O=C23.C48=O.C5CO.C17CC1.N26.N45.N37
1935055
Cc1cc(C(=O)N2CCC(C(=O)NCc3ccccc3)CC2)nn1C
[C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][=N][N][Ring2][Ring1][#Branch1][C]
Cc1cc7nn1C.N14CCC8CC1.c19ccccc1.C47=O.C58=O.N56.C69
1935056
Cc1cc(C(=O)NC2CCSc3ccc(Cl)cc32)nn1C
[C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][O][=N][N][Ring2][Ring1][Ring1][C]
N4C1CCSc2ccc(Cl)cc21.Cc1cc5nn1C.C45=O
1935057
COc1ccnc(Nc2ccc(CCN3CCOCC3)cc2)n1
[C][O][C][=C][C][=N][C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C][=N][Ring2][Ring1][Branch1]
c14ccnc6n1.c17ccc8cc1.N15CCOCC1.C8C5.CO4.N67
1935058
Cc1cc(C(=O)N2CCCC2c2ccncc2)nn1C
[C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][N][Ring2][Ring1][C][C]
Cc1cc4nn1C.N13CCCC15.c15ccncc1.C34=O
1935059
Cc1cc(C(=O)Nc2nc(C(C)(C)C)cs2)n(C)n1
[C][C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][S][Ring1][=Branch2][N][Branch1][C][C][N][=Ring2][Ring1][C]
Cc1cc5n(C)n1.c14nc6cs1.C6(C)(C)C.C35=O.N34
1935061
O=C(C1COc2ccccc2C1)N(Cc1cocn1)Cc1cocn1
[O][=C][Branch1][#C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][N][Branch1][=Branch2][C][C][=C][O][C][=N][Ring1][Branch1][C][C][=C][O][C][=N][Ring1][Branch1]
C16COc2ccccc2C1.c17cocn1.c18cocn1.O=C36.N345.C47.C58
1935062
O=S(=O)(CCNc1nccc(-c2cccnc2)n1)N1CCCC1
[O][=S][=Branch1][C][=O][Branch2][Ring1][=Branch1][C][C][N][C][=N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][N][N][C][C][C][C][Ring1][Branch1]
c15nccc6n1.O=S4(=O)CC3.c16cccnc1.N14CCCC1.N35
1935063
Cc1nc2ccccc2nc1CN1CCc2c(c(CO)nn2C)C1
[C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][C][N][C][C][C][=C][Branch1][O][C][Branch1][Ring1][C][O][=N][N][Ring1][#Branch1][C][C][Ring1][N]
Cc1nc2ccccc2nc14.N13CCc2c(c5nn2C)C1.C34.C5O
1935064
CCOc1ccc(NC(=O)NCc2cnc(SC)n2C)c(F)c1
[C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][=C][N][=C][Branch1][Ring1][S][C][N][Ring1][#Branch1][C][C][Branch1][C][F][=C][Ring2][Ring1][Ring2]
c16ccc8c(F)c1.c19cnc%10n1C.C34=O.CC5.O56.N38.N47.C79.S%10C
1935065
Cc1[nH]c(=O)c(C(=O)NCCCN(C)c2ccccc2)c(C)c1C
[C][C][NH1][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][C][=Ring2][Ring1][=Branch1][C]
Cc1[nH]c(=O)c7c(C)c1C.c16ccccc1.C4CC5.C37=O.N56C.N34
1935066
CCn1cc(C(=O)N2CCOC(Cc3nc(COC)no3)C2)cn1
[C][C][N][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][O][C][Branch1][=C][C][C][=N][C][Branch1][Ring2][C][O][C][=N][O][Ring1][Branch2][C][Ring1][#C][C][=N][Ring2][Ring1][=Branch1]
N14CCOC8C1.n17cc6cn1.c19nc%10no1.C46=O.CC7.C89.C5%10.O5C
1935067
Cn1nc(C(=O)NCc2noc(Cc3cccs3)n2)ccc1=O
[C][N][N][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=N][O][C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][O][C][=C][C][Ring2][Ring1][Branch1][=O]
Cn1nc6ccc1=O.c17noc8n1.c19cccs1.C46=O.N45.C57.C89
1935068
COc1cc2nc(-c3ccc4[nH]ccc4c3)nc(N)c2cc1OC
[C][O][C][=C][C][=N][C][Branch1][=C][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][=N][C][Branch1][C][N][=C][Ring1][S][C][=C][Ring2][Ring1][Ring2][O][C]
c15cc2nc7nc(N)c2cc16.c17ccc2[nH]ccc2c1.CO5.O6C
1935069
Cc1ccnc(C(NC(=O)CCN2CCCC2=O)C2CC2)c1
[C][C][=C][C][=N][C][Branch2][Ring1][Branch2][C][Branch1][S][N][C][=Branch1][C][=O][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Branch1]
Cc1ccnc6c1.N15CCCC1=O.C3(=O)CC5.C467.C17CC1.N34
1935070
COc1cccc(C2CCN2C(=O)c2cnc(-c3cccnc3)nc2)c1
[C][O][C][=C][C][=C][C][Branch2][Ring1][=N][C][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][N][=C][Ring2][Ring1][Branch2]
c15cccc7c1.c16cnc8nc1.c18cccnc1.C17CCN14.C46=O.CO5
1935071
COc1cc2c(cc1CNc1nccc(-c3ccncc3)n1)CCC2
[C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=C][Ring1][=Branch1][C][N][C][=N][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][Ring1][N][C][C][C][Ring2][Ring1][Branch1]
c14cc2c(cc17)CCC2.c16nccc8n1.c18ccncc1.CO4.C57.N56
1935072
O=C(c1cccnc1-c1ccc2c(c1)OC(F)(F)O2)N1CCCCC1
[O][=C][Branch2][Ring1][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][O][Ring1][Branch2][N][C][C][C][C][C][Ring1][=Branch1]
c15ccc2c(c1)OC(F)(F)O2.c14cccnc15.N13CCCCC1.O=C34
1935073
O=C1CC(C(=O)N2Cc3cnn(CCO)c3C2)C2(CCCCC2)O1
[O][=C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][Ring2][C][C][O][C][=Ring1][Branch2][C][Ring1][O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][O][Ring2][Ring1][#Branch1]
O=C1CC5C2(CCCCC2)O1.N14Cc2cnn6c2C1.C45=O.C6CO
1935074
COc1ccc2c(c1)C(C(=O)NCCCOC1CCCC1)CC(=O)N2
[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][O][C][C][C][C][C][Ring1][Branch1][C][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2]
c16ccc2c(c1)C(C3=O)CC(=O)N2.C15CCCC1.C7CC4.CO6.N37.O45
1935075
O=C(CC1CCc2ccccc21)NCCN1CCc2ccccc21
[O][=C][Branch1][#C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]
O=C3CC1CCc2ccccc21.N15CCc2ccccc21.C4C5.N34
1935076
O=C(Cn1cccnc1=O)NCCCOC1CCCC1
[O][=C][Branch1][O][C][N][C][=C][C][=N][C][Ring1][=Branch1][=O][N][C][C][C][O][C][C][C][C][C][Ring1][Branch1]
n16cccnc1=O.C14CCCC1.O=C2C6.C5CC3.N25.O34
1935079
Cc1ncsc1CCC(=O)N1CCCCCC1c1ccco1
[C][C][N][=C][S][C][=Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][O][Ring1][Branch1]
N12CCCCCC14.Cc1ncsc13.C3CC2=O.c14ccco1
1935081
CC1=NC(=O)C2(CCN(c3ncnc4[nH]cnc34)CC2)N1
[C][C][=N][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch1][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring1][#C][N][Ring2][Ring1][Ring2]
CC1=NC(=O)C2(CCN5CC2)N1.c15ncnc2[nH]cnc12
1935082
CC(C)c1nc(CN2CCOC3CCCCC32)co1
[C][C][Branch1][C][C][C][=N][C][Branch1][S][C][N][C][C][O][C][C][C][C][C][C][Ring1][=Branch1][Ring1][#Branch2][=C][O][Ring1][S]
N14CCOC2CCCCC21.c15nc6co1.CC5C.C46
1935084
Cc1cc(CNC(=O)CCc2n[nH]c(C)c2C)n(C)n1
[C][C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][N][=Ring2][Ring1][Ring1]
Cc1cc5n(C)n1.c16n[nH]c(C)c1C.C3(=O)CC6.C45.N34