SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1nc2ccccc2n1CCNC(=O)NCc1cccc(F)c1 | 643138 | [C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | Cc1nc2ccccc2n17.c18cccc(F)c1.C7C5.C34=O.N35.N46.C68 |
CC(=O)Nc1cccc(C(C)NC(=O)NC(C)c2ccccc2F)c1 | 1788323 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring2][Ring1][Branch1] | c18cccc9c1.c1%10ccccc1F.CC3=O.C69C.C45=O.C7%10C.N38.N46.N57 |
CN(Cc1nccn1C(F)F)C(=O)Nc1ccc2c(c1)COC2 | 1743177 | [C][N][Branch1][=C][C][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][C][F][F][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1] | c16ccc2c(c1)COC2.c18nccn17.CN35.C7(F)F.C34=O.C58.N46 |
O=C(NCc1nnc2n1CCCCC2)c1cc(=O)c2ccccc2o1 | 649080 | [O][=C][Branch1][P][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O] | c15cc(=O)c2ccccc2o1.c16nnc2n1CCCCC2.O=C35.N34.C46 |
Nc1nc2c(ncn2C(=O)c2cccnc2)c(=O)[nH]1 | 1083188 | [N][C][=N][C][=C][Branch2][Ring1][C][N][=C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring2][Ring1][C] | Nc1nc2c(ncn2C3=O)c(=O)[nH]1.c13cccnc1 |
Cc1cnc(NC(=O)c2cc(C(C)C)nc3onc(C)c23)s1 | 1755368 | [C][C][=C][N][=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][S][Ring2][Ring1][Branch1] | c16cc7nc2onc(C)c12.Cc1cnc5s1.C46=O.C7(C)C.N45 |
Nc1nc(N)nc(SCC(=O)NCCc2ccc(F)cc2)n1 | 101297 | [N][C][=N][C][Branch1][C][N][=N][C][Branch2][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][Branch1] | Nc1nc7nc(N)n1.c16ccc(F)cc1.C5C3=O.C4C6.S57.N34 |
Cc1nn(C)c(C)c1C(=O)N1CC(C)OC(c2ccccc2)C1 | 985164 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N] | Cc1nn(C)c(C)c14.N13CC5OC(C)C1.c15ccccc1.C34=O |
COc1cccc(C(=O)NCCc2nnc3n2CCCCC3)c1O | 1205841 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][Branch1][O] | c18nnc2n1CCCCC2.c15cccc7c1O.C47=O.C6C8.CO5.N46 |
O=C(CNc1ccc(C(=O)N2CCCC2)cc1)NCc1ccco1 | 1858475 | [O][=C][Branch2][Ring1][Branch2][C][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N][N][C][C][=C][C][=C][O][Ring1][Branch1] | c17ccc8cc1.N14CCCC1.c19ccco1.O=C3C5.C48=O.N57.N36.C69 |
CCSc1ccccc1C(=O)N1Cc2cncnc2C1 | 1525175 | [C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][N][=C][N][=C][Ring1][=Branch1][C][Ring1][=Branch2] | N13Cc2cncnc2C1.c16ccccc15.C35=O.CC4.S46 |
Cc1nc(SCC(=O)Nc2cccnc2)c(C#N)c(C)c1C | 604711 | [C][C][=N][C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Branch1][Ring1][C][#N][C][Branch1][C][C][=C][Ring2][Ring1][Ring2][C] | Cc1nc6c(C#N)c(C)c1C.c15cccnc1.C4C3=O.S46.N35 |
CCN(Cc1nc(C)cc(=O)[nH]1)S(=O)(=O)c1ccc(Cl)cc1 | 289407 | [C][C][N][Branch1][S][C][C][=N][C][Branch1][C][C][=C][C][=Branch1][C][=O][NH1][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | S4(=O)(=O)c1ccc(Cl)cc1.c15nc(C)cc(=O)[nH]1.N234.CC2.C35 |
Cc1ccc(C)c(CC(=O)N(C)C2(C#N)CCC2)c1 | 936799 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][Ring1][C][#N][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][C] | Cc1ccc(C)c5c1.C14(C#N)CCC1.C5C3=O.N34C |
CCC(=O)Oc1ccc2c3c(c(=O)oc2c1C)CCC3 | 66175 | [C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][O][C][C][C][C][Ring1][O] | c15ccc2c3c(c(=O)oc2c1C)CCC3.CCC4=O.O45 |
O=C(CCC(=O)N1CCc2sccc2C1)NCCc1ccco1 | 751428 | [O][=C][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][N][C][C][C][=C][C][=C][O][Ring1][Branch1] | N14CCc2sccc2C1.O=C3CCC4=O.c16ccco1.C5C6.N35 |
CC(=O)Nc1cccc(OCC(=O)Oc2ccc(C(C)=O)cc2)c1 | 514878 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2] | c18cccc6c1.c17ccc9cc1.C5C3=O.CC4=O.C9(C)=O.N48.O56.O37 |
NC(=O)C1CN(Cc2c[nH]nc2-c2cccc(Cl)c2)CCO1 | 1435816 | [N][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][Ring2][C][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][O][Ring2][Ring1][Ring1] | C14CN3CCO1.c16cccc(Cl)c1.c15c[nH]nc16.NC4=O.C35 |
CCCc1ccc(S(=O)(=O)N(C)C(C)CC#N)cc1 | 850684 | [C][C][C][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][C][#N][C][=C][Ring1][S] | c14ccc(S3(=O)=O)cc1.C2(C)CC#N.CCC4.N23C |
COc1ccc(Cl)cc1NC(=O)N1CCN(C)c2ncccc21 | 863780 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | N14CCN(C)c2ncccc21.c15ccc(Cl)cc16.C34=O.CO5.N36 |
CC(C)(C)OC(=O)Nc1cccc(CN2CCOC(C#N)C2)c1 | 1364372 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=C][C][N][C][C][O][C][Branch1][Ring1][C][#N][C][Ring1][Branch2][=C][Ring1][#C] | N16CCOC(C#N)C1.c17cccc8c1.CC5(C)C.C34=O.O35.N47.C68 |
CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(N)=O | 80830 | [C][C][=Branch1][C][=O][N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][=Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][N][=O] | c15sc(C)c(C)c16.C4C(N)=O.CC3=O.C26=O.N35.O24 |
CNC(=O)CCNC(=O)c1ccc(CN2CCc3ccccc32)cc1 | 815771 | [C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring1][S] | N17CCc2ccccc21.c18ccc9cc1.C4(=O)CC6.C58=O.CN4.N56.C79 |
Cc1ccc(C(=O)Nc2ccc3nc(C)sc3c2)o1 | 142174 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch1][C][C][S][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][Ring2][Ring1][C] | c15ccc2nc(C)sc2c1.Cc1ccc6o1.C46=O.N45 |
O=C(c1cc[nH]n1)N1CCN(c2ccc(O)cc2)CC1 | 597541 | [O][=C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][=N] | N13CCN4CC1.c14ccc(O)cc1.c15cc[nH]n1.O=C35 |
Cc1ccn(-c2ccccc2NCc2cnn(Cc3ccccc3)c2)n1 | 1914142 | [C][C][C][=C][N][Branch2][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][N][=Ring2][Ring1][=Branch2] | c19ccccc15.Cc1ccn9n1.c17cnn6c1.c18ccccc1.N45.C47.C68 |
CC(C)C(C)NC(=O)CNc1cc(C#N)ccc1Cl | 1313291 | [C][C][Branch1][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][Cl] | c15cc(C#N)ccc1Cl.CC(C)C3C.C2(=O)C4.N23.N45 |
C#CCNC(=O)NCC(=O)NCCc1ccccc1 | 816786 | [C][#C][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18ccccc1.C6C4=O.C#CC5.C23=O.C7C8.N25.N36.N47 |
CCCS(=O)(=O)N1CCC(C(=O)NCc2ccccn2)CC1 | 17265 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][S] | N15CCC6CC1.CCCS5(=O)=O.c17ccccn1.C36=O.N34.C47 |
CNC(=O)c1cccc(CCNC(=O)N(C)CCc2ccccc2)c1 | 1888939 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | c18cccc9c1.c1%10ccccc1.C38=O.C9C6.C45=O.N57C.C7C%10.CN3.N46 |
CCCCN1CNc2c(c(=O)[nH]c(=O)n2-c2ccccc2F)C1 | 334257 | [C][C][C][C][N][C][N][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring2][Ring1][Ring1] | N13CNc2c(c(=O)[nH]c(=O)n24)C1.c14ccccc1F.CCCC3 |
CCN(Cc1ccccc1C#N)C(=O)CNC(=O)OC | 698146 | [C][C][N][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C] | c18ccccc1C#N.C3(=O)C7.N356.C24=O.CC5.C68.N47.O2C |
C#CCN1CCN(C(C)c2nnc(-c3ccc(C)cc3)o2)CC1 | 1912468 | [C][#C][C][N][C][C][N][Branch2][Ring1][=Branch2][C][Branch1][C][C][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][Ring1][N][C][C][Ring2][Ring1][Ring2] | N14CCN5CC1.c17ccc(C)cc1.c16nnc7o1.C#CC4.C56C |
COc1ccc(NC(=O)Nc2cnn(CC(F)F)c2)cc1C | 1874822 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][=Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1][C] | c15ccc6cc1C.c17cnn8c1.C8C(F)F.C34=O.CO5.N36.N47 |
O=S(=O)(Cc1ccccc1)NCCOc1ccc(F)cc1 | 363273 | [O][=S][=Branch1][C][=O][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c13ccc(F)cc1.c16ccccc1.O=S5(=O)C6.C4C2.N45.O23 |
O=C(CCn1cncn1)NC1CCCCC1Cc1ccccc1 | 1152777 | [O][=C][Branch1][#Branch2][C][C][N][C][=N][C][=N][Ring1][Branch1][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C13CCCCC15.c16ccccc1.O=C2CC4.n14cncn1.N23.C56 |
CCC(OC(=O)c1cc(C(C)C)nn1C)C(=O)OC | 1466621 | [C][C][C][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][N][Ring1][Branch2][C][C][=Branch1][C][=O][O][C] | c15cc6nn1C.CCC4C3=O.C25=O.C6(C)C.O24.O3C |
COc1ccc(OC)c(NC(=O)c2ccc3nc(C)cc(O)c3c2)c1 | 226781 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch1][C][C][C][=C][Branch1][C][O][C][Ring1][Branch2][=C][Ring1][N][=C][Ring2][Ring1][#Branch1] | c18ccc2nc(C)cc(O)c2c1.c15ccc6c7c1.C48=O.CO5.O6C.N47 |
N#Cc1ccccc1OCC(=O)OCc1nc2ccccc2s1 | 1779346 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c17nc2ccccc2s1.N#Cc1ccccc16.C4C3=O.O46.O35.C57 |
COCCN(CC(F)(F)F)C(=O)c1cnc(-c2ccccc2)s1 | 926013 | [C][O][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O] | c17cnc8s1.c18ccccc1.C6C(F)(F)F.C4C5.N356.C37=O.CO4 |
COCC1CC2(CCN(C(N)=O)CC2)CN1c1ncccn1 | 1753185 | [C][O][C][C][C][C][Branch1][#C][C][C][N][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][C][N][Ring1][=N][C][=N][C][=C][C][=N][Ring1][=Branch1] | C16CC2(CCN3CC2)CN15.c15ncccn1.C3(N)=O.CO4.C46 |
CCCNC(=O)c1c(N2CCCC2=O)c2cc(OC)ccc2n1C | 1799300 | [C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][N][Ring1][P][C] | c16c7c2cc4ccc2n1C.N17CCCC1=O.CCC5.C36=O.N35.O4C |
CCc1nnc(NC(=O)c2cc(-c3ccc(C)cc3)oc2C)s1 | 521025 | [C][C][C][=N][N][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][C][=Ring1][N][C][S][Ring2][Ring1][Branch1] | c16cc8oc1C.c18ccc(C)cc1.c17nnc5s1.C46=O.CC7.N45 |
Cc1nc(CN2CCN(C(=O)c3cn[nH]n3)CC2)cs1 | 660424 | [C][C][=N][C][Branch2][Ring1][#Branch1][C][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=N][NH1][N][=Ring1][Branch1][C][C][Ring1][=N][=C][S][Ring2][Ring1][Ring1] | N15CCN4CC1.Cc1nc7cs1.c16cn[nH]n1.C46=O.C57 |
CC(O)(CNC(=O)c1cccc(F)c1)c1ccc(F)cc1F | 1204883 | [C][C][Branch1][C][O][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c15ccc(F)cc1F.c14cccc(F)c1.CC5(O)C3.C24=O.N23 |
COc1ccc(CNC(=O)NC2c3ccccc3CC2O)cn1 | 778144 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O][C][=N][Ring2][Ring1][Branch1] | N5C1c2ccccc2CC1O.c16ccc8cn1.C45=O.CO6.C78.N47 |
O=C(NCc1csc(=O)[nH]1)c1cnc(C2CCCO2)s1 | 1911350 | [O][=C][Branch1][=N][N][C][C][=C][S][C][=Branch1][C][=O][NH1][Ring1][=Branch1][C][=C][N][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2] | c16csc(=O)[nH]1.c15cnc7s1.C17CCCO1.O=C35.N34.C46 |
Cc1ccc(-c2cc(C(=O)N3CCCC3)c3ccccc3n2)s1 | 1588149 | [C][C][=C][C][=C][Branch2][Ring1][N][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][P][S][Ring2][Ring1][=Branch1] | c16cc5c2ccccc2n1.Cc1ccc6s1.N14CCCC1.C45=O |
CCc1ccc(-c2ccc(C#N)c(=O)n2CCOC)cc1 | 1723300 | [C][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][O][C][C][=C][Ring2][Ring1][Ring1] | c16ccc(C#N)c(=O)n14.c15ccc6cc1.C4C3.CC5.O3C |
CC(C)CC(Nc1nncc(-c2ccc3ccccc3c2)n1)C(N)=O | 219453 | [C][C][Branch1][C][C][C][C][Branch2][Ring1][#Branch2][N][C][=N][N][=C][C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=N][Ring1][S][C][Branch1][C][N][=O] | c16ccc2ccccc2c1.CC(C)CC4C(N)=O.c15nncc6n1.N45 |
CC(=O)c1cccc(NC(=O)Cn2nc(C)nc2-c2ccccc2)c1 | 886950 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | c15cccc4c1.n16nc(C)nc17.c17ccccc1.C3(=O)C6.CC5=O.N34 |
CCN(Cc1ccccc1)c1nc(C)c(CO)s1 | 1668013 | [C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][C][C][=C][Branch1][Ring1][C][O][S][Ring1][Branch2] | c14nc(C)c5s1.c16ccccc1.N234.CC2.C36.C5O |
O=c1c(NCc2ccccc2)nccn1Cc1ccc(Cl)cc1 | 190773 | [O][=C][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][N][Ring1][=C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | O=c1c4nccn15.c17ccc(Cl)cc1.c16ccccc1.N34.C36.C57 |
Cc1ccc(C(=O)Nc2sc(C)c(C)c2C#N)o1 | 127540 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][=Ring1][#Branch1][C][#N][O][Ring1][P] | c14sc(C)c(C)c1C#N.Cc1ccc5o1.C35=O.N34 |
NC(=O)c1c(NC(=O)CCc2ccccc2)sc2c1CCCC2 | 2049 | [N][C][=Branch1][C][=O][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][Ring1][S][C][C][C][C][Ring1][=Branch1] | c15c4sc2c1CCCC2.c16ccccc1.C3(=O)CC6.NC5=O.N34 |
COC(=O)c1ccc(C(C)Sc2nccn2C2CC2)o1 | 420785 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][Branch1][C][C][S][C][=N][C][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1][O][Ring1][S] | c15ccc6o1.c18nccn17.C35=O.C46C.C17CC1.CO3.S48 |
Cc1ccc2c(c1)N(C(=O)c1cnc(C3CCCO3)s1)CCC2 | 1354026 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2][C][C][C][Ring2][Ring1][Ring1] | Cc1ccc2c(c1)N4CCC2.c15cnc6s1.C16CCCO1.C45=O |
COCc1nc(C)c(C(=O)NCCCc2cn[nH]c2C)s1 | 1908186 | [C][O][C][C][=N][C][Branch1][C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C][C][=N][NH1][C][=Ring1][Branch1][C][S][Ring2][Ring1][C] | c17nc(C)c6s1.c18cn[nH]c1C.C5CC8.C36=O.CO4.C47.N35 |
O=C(CCC1CCCCC1)N1CC(c2nc(-c3cnccn3)no2)C1 | 697332 | [O][=C][Branch1][O][C][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O][C][Ring1][#C] | C15CCCCC1.c17nc6no1.c16cnccn1.O=C4CC5.N14CC7C1 |
O=C(c1cccc(C2OCCO2)c1)N1CCc2cc(F)ccc2C1 | 1423787 | [O][=C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][O][C][C][O][Ring1][Branch1][=C][Ring1][O][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O] | N13CCc2cc(F)ccc2C1.c14cccc5c1.C15OCCO1.O=C34 |
CN(Cc1cnn(C)c1)C(=O)c1ccc(-n2ccnn2)cc1 | 1341577 | [C][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O] | c15ccc7cc1.c16cnn(C)c1.n17ccnn1.CN34.C35=O.C46 |
Cc1ccc2[nH]nc(C(=O)NCCc3ccccc3F)c2c1 | 1555438 | [C][C][=C][C][=C][NH1][N][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][P][=C][Ring2][Ring1][Branch1] | Cc1ccc2[nH]nc6c2c1.c17ccccc1F.C46=O.C5C7.N45 |
COc1ncccc1NC(=O)c1cc(F)cc(F)c1 | 632875 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2] | c15cc(F)cc(F)c1.c13ncccc14.C25=O.CO3.N24 |
O=C(CCNC(=O)c1ccc(F)cc1Cl)Oc1ccccc1 | 565985 | [O][=C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccc(F)cc1Cl.c14ccccc1.O=C2CC5.C36=O.N35.O24 |
O=C(c1cnc2ccsc2c1)N1CCN(C(=O)C2CCC2)CC1 | 1174063 | [O][=C][Branch1][=C][C][=C][N][=C][C][=C][S][C][Ring1][Branch1][=C][Ring1][=Branch2][N][C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][C][Ring1][N] | c16cnc2ccsc2c1.N13CCN4CC1.C15CCC1.O=C36.C45=O |
CCNC(=O)C1CN(c2ccnc3cc(Br)cnc23)C1 | 1552190 | [C][C][N][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][C][C][=C][C][=N][C][=C][C][Branch1][C][Br][=C][N][=C][Ring1][O][Ring1][#Branch1][C][Ring1][#C] | c16ccnc2cc(Br)cnc12.C17CN6C1.C47=O.CC5.N45 |
COc1ccc(S(=O)(=O)NCCC(=O)N(C)C)c(C)c1 | 675006 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][C][=C][Ring2][Ring1][C] | c13ccc(S5(=O)=O)c(C)c1.C4CC2=O.N2(C)C.CO3.N45 |
O=C(c1ccc2c(c1)CCO2)N1CCC(Oc2ccccc2)CC1 | 766520 | [O][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][N][C][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | c16ccc2c(c1)CCO2.N13CCC4CC1.c15ccccc1.O=C36.O45 |
CS(=O)(=O)NC1CN(C(=O)CO)CC1C1CC1 | 1406276 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][C][Ring1][=Branch2][C][C][C][Ring1][Ring1] | C14CN2CC1C1CC1.CS3(=O)=O.C2(=O)CO.N34 |
O=C(Nc1nccs1)c1cnc2sc3c(n2c1=O)CCCCC3 | 1031393 | [O][=C][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][N][=C][S][C][=C][Branch1][Branch2][N][Ring1][Branch1][C][Ring1][=Branch2][=O][C][C][C][C][C][Ring1][#Branch2] | c16cnc2sc3c(n2c1=O)CCCCC3.c15nccs1.O=C46.N45 |
CCOc1ccccc1C(=O)NCC(=O)N(C)CCC#N | 1577706 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][#N] | c15ccccc18.C6C3=O.C7CC#N.C28=O.N37C.CC4.O45.N26 |
COc1cccc(C(=O)OCc2nnc(C)n2C)c1F | 1388323 | [C][O][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][=C][Ring1][P][F] | c15cccc6c1F.c17nnc(C)n1C.C36=O.CO5.O34.C47 |
CC1CCN(C(=O)c2cnc(C3CCCO3)s2)CC(C)C1 | 1350355 | [C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2][C][C][Branch1][C][C][C][Ring2][Ring1][Ring2] | CC1CCN4CC(C)C1.c15cnc6s1.C16CCCO1.C45=O |
CCC(=O)Nc1ccc(S(=O)(=O)N(C(C)C)C(C)C)cc1 | 136176 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=C][Ring1][S] | c16ccc(S5(=O)=O)cc1.CCC2=O.N345.C3(C)C.C4(C)C.N26 |
CCC(CC)C(=O)NC1CCCc2nc(N3CCOCC3)ncc21 | 225614 | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=C][Ring1][N][Ring1][S] | N4C1CCCc2nc5ncc21.CCC(CC)C4=O.N15CCOCC1 |
Cc1cccc(OCC(=O)Nc2ccc(F)c(N)c2)c1C | 352896 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][N][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring1][C] | Cc1cccc5c1C.c16ccc(F)c(N)c1.C4C3=O.O45.N36 |
CCC(C)c1ccccc1OCC(=O)N1CCN(C(C)=O)CC1 | 708457 | [C][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2] | c16ccccc15.N12CCN3CC1.CCC6C.C4C2=O.C3(C)=O.O45 |
CC1CN(c2nccnc2C#N)CCN1C(=O)Cc1ccc[nH]1 | 1377681 | [C][C][C][N][Branch1][O][C][=N][C][=C][N][=C][Ring1][=Branch1][C][#N][C][C][N][Ring1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1] | CC1CN4CCN13.c14nccnc1C#N.c15ccc[nH]1.C3(=O)C5 |
NC(=O)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1 | 242886 | [N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][=C] | c14ccc(F)c(Cl)c1.C13CC(=O)N4C1.NC3=O |
O=C(CSc1cccs1)OCC(=O)N1CCc2ccccc21 | 418191 | [O][=C][Branch1][#Branch2][C][S][C][=C][C][=C][S][Ring1][Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N14CCc2ccccc21.c17cccs1.O=C3C6.C5C4=O.S67.O35 |
CC(=O)c1cccc(NC(=O)CSc2nc(N)cc(=O)[nH]2)c1 | 1593728 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][N][=C][C][=Branch1][C][=O][NH1][Ring1][Branch2][=C][Ring2][Ring1][Ring1] | c17nc(N)cc(=O)[nH]1.c16cccc5c1.C3(=O)C4.CC6=O.N35.S47 |
O=C(Nc1ccccc1-c1nnnn1C1CC1)C1CC2CCC1C2 | 1891757 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1] | c14ccccc17.C15CC2CCC1C2.c17nnnn16.O=C35.C16CC1.N34 |
Cc1cnc(CNC(=O)Nc2cc(-c3ncco3)ccc2C)s1 | 1324136 | [C][C][=C][N][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][Branch2][C][=N][C][=C][O][Ring1][Branch1][=C][C][=C][Ring1][O][C][S][Ring2][Ring1][=Branch1] | c17cc9ccc1C.Cc1cnc8s1.c19ncco1.C45=O.C68.N46.N57 |
NC(=O)c1c(-c2cc(F)ccc2F)cnnc1N | 1885378 | [N][C][=Branch1][C][=O][C][=C][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][=N][N][=C][Ring1][=C][N] | c13c4cnnc1N.c14cc(F)ccc1F.NC3=O |
CC(=O)N1CCCC1C1NCCc2ccc3c(c21)OCO3 | 1091098 | [C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][C][C][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][Ring1][#Branch2][O][C][O][Ring1][=Branch1] | N14CCCC1C1NCCc2ccc3c(c21)OCO3.CC4=O |
Cc1cccnc1NC(=O)c1ccc(=O)n(Cc2ccccc2)n1 | 1784489 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][=C] | c15ccc(=O)n6n1.Cc1cccnc14.c17ccccc1.C35=O.N34.C67 |
CCN(CC(=O)NC)S(=O)(=O)c1cccc(N)c1 | 469749 | [C][C][N][Branch1][Branch2][C][C][=Branch1][C][=O][N][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1] | S5(=O)(=O)c1cccc(N)c1.C4C2=O.N345.CC3.N2C |
CC(=O)N1CCCC1c1cc(Nc2nnc(C)s2)nc(C)n1 | 1029292 | [C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][Branch1][N][N][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][=N][C][Branch1][C][C][=N][Ring1][=C] | c16cc4nc(C)n1.N13CCCC16.c15nnc(C)s1.CC3=O.N45 |
O=C1CCC(C(=O)NCCc2ccc(C(F)(F)F)cc2)N1 | 923330 | [O][=C][C][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][Ring2][Ring1][Ring2] | c16ccc7cc1.O=C1CCC5N1.C7(F)(F)F.C35=O.C4C6.N34 |
CCS(=O)(=O)N1CCC(C(=O)Nc2cc(F)ccc2C)CC1 | 321896 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][C][C][Ring1][P] | c15cc(F)ccc1C.N14CCC6CC1.CCS4(=O)=O.C36=O.N35 |
O=C(c1ccc(-n2cnnn2)cc1)N1CCCC12CC=CC2 | 1785696 | [O][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][N][C][C][C][C][Ring1][Branch1][C][C][=C][C][Ring1][Branch1] | N13CCCC12CC=CC2.c14ccc5cc1.n15cnnn1.O=C34 |
Cc1cc(NC(=O)CNC(=O)c2ccsc2)[nH]n1 | 663543 | [C][C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][NH1][N][=Ring1][P] | Cc1cc6[nH]n1.c17ccsc1.C3(=O)C5.C47=O.N36.N45 |
COc1ccnc(NCC(O)c2ccccc2C(F)(F)F)n1 | 1861880 | [C][O][C][=C][C][=N][C][Branch2][Ring1][#Branch1][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=N][Ring2][Ring1][Ring2] | c13ccnc5n1.c16ccccc17.C4C6O.C7(F)(F)F.CO3.N45 |
COc1cccc(OC)c1-c1cnn(C)c(=O)c1C(C)=O | 1143177 | [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][C][Branch1][C][C][=O] | c15cnn(C)c(=O)c14.c12cccc3c15.C4(C)=O.CO2.O3C |
CN(C)C(=O)CCNC(=O)NCc1ccccc1OC(F)(F)F | 1652032 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][F] | c18ccccc15.C2(=O)CC6.O5C(F)(F)F.CN2C.C34=O.N36.N47.C78 |
CC(C)c1cc(C(=O)NCc2nnc3n2CCCCC3)n[nH]1 | 535797 | [C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][=N][NH1][Ring2][Ring1][Ring1] | c18nnc2n1CCCCC2.c17cc6n[nH]1.CC7C.C46=O.N45.C58 |
Cc1ccc(CN(C)Cc2cc(-c3ccccc3)cn3nnnc23)o1 | 1030781 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][N][Branch1][C][C][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][N][=N][N][=C][Ring1][#C][Ring1][Branch1][O][Ring2][Ring1][Branch2] | c17cc8cn2nnnc12.Cc1ccc6o1.c18ccccc1.N45C.C46.C57 |
Cc1nc(CSc2ccc3c(c2)OCCCO3)no1 | 1846900 | [C][C][=N][C][Branch2][Ring1][Ring2][C][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][=N][O][Ring2][Ring1][C] | c16ccc2c(c1)OCCCO2.Cc1nc5no1.C45.S46 |
CC(=O)NS(=O)(=O)Nc1ccccc1Cc1ccccc1 | 1750032 | [C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13ccccc14.N2S(=O)(=O)N3.c15ccccc1.CC2=O.C45 |
Cc1ccc(C)c(CSc2ncc(CO)n2CC(N)=O)c1 | 199763 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][C][S][C][=N][C][=C][Branch1][Ring1][C][O][N][Ring1][#Branch1][C][C][Branch1][C][N][=O][=C][Ring2][Ring1][Ring2] | Cc1ccc(C)c6c1.c17ncc5n14.C4C(N)=O.C36.S37.C5O |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.