SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COc1ccc(C2CCCN2C(=O)CN2CCCC2=O)c(OC)c1 | 1868964 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][C][C][C][Ring1][Branch1][=O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | c14ccc7c5c1.C17CCCN13.N16CCCC1=O.C3(=O)C6.CO4.O5C |
Cn1cc(Cl)cc1C(=O)NCCC(=O)N1CCOCC1 | 605461 | [C][N][C][=C][Branch1][C][Cl][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | Cn1cc(Cl)cc15.N13CCOCC1.C4CC3=O.C25=O.N24 |
CCc1nc(N2CCN(c3ccc(C(=O)OC)cc3)CC2)no1 | 1154438 | [C][C][C][=N][C][Branch2][Ring1][O][N][C][C][N][Branch1][P][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring1][#Branch2][C][C][Ring1][S][=N][O][Ring2][Ring1][Branch1] | N15CCN6CC1.c16ccc7cc1.c18nc5no1.C47=O.CC8.O4C |
O=C(CCNC(=O)c1cccc(-n2cccc2)c1)NC1CCCC1 | 738220 | [O][=C][Branch2][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][Ring1][O][N][C][C][C][C][C][Ring1][Branch1] | c17cccc8c1.O=C3CC5.n18cccc1.C16CCCC1.C47=O.N45.N36 |
Cc1ccc(S(=O)(=O)NCC(C)n2cncn2)c(C)c1 | 289880 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][N][C][=N][C][=N][Ring1][Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | Cc1ccc(S4(=O)=O)c(C)c1.n15cncn1.C3C5C.N34 |
CNC(=O)CNC(=O)c1cc(NC(C)=O)ccc1F | 662086 | [C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][C][=C][Ring1][#Branch2][F] | c17cc6ccc1F.C2(=O)C5.C37=O.C4(C)=O.CN2.N35.N46 |
CC(O)(CNC(=O)Nc1ccc(C(F)(F)F)cc1)C1CC1 | 835624 | [C][C][Branch1][C][O][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C][C][Ring1][Ring1] | c15ccc7cc1.CC6(O)C4.C7(F)(F)F.C23=O.C16CC1.N24.N35 |
Cc1c(C(=O)NCC(O)C2CCOCC2)oc2c(C)cccc12 | 998116 | [C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][C][O][C][C][Ring1][=Branch1][O][C][=C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][#Branch1] | Cc1c5oc2c(C)cccc12.C16CCOCC1.C4C6O.C35=O.N34 |
COC(=O)c1cc(COc2cccc(C#N)c2)oc1C | 169295 | [C][O][C][=Branch1][C][=O][C][C][=C][Branch1][#C][C][O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][O][C][=Ring1][#C][C] | c15cccc(C#N)c1.c16cc7oc1C.C36=O.CO3.C47.O45 |
COc1ccc(NC(C)=O)cc1NC(=O)c1oc2ccccc2c1C | 119359 | [C][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C] | c18oc2ccccc2c1C.c15ccc6cc17.C3(C)=O.C48=O.CO5.N36.N47 |
O=C(NCc1ccccc1Cn1cccn1)c1ccc(F)c(F)c1 | 248245 | [O][=C][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c14ccc(F)c(F)c1.c16ccccc17.n15cccn1.O=C24.N23.C36.C57 |
Cc1ccc(-n2nnnc2NC2CCCCC2)cc1 | 391313 | [C][C][=C][C][=C][Branch1][P][N][N][=N][N][=C][Ring1][Branch1][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | Cc1ccc5cc1.n15nnnc13.C14CCCCC1.N34 |
O=C(NCC(=O)N1CCCC1c1ccccc1)c1ccc(F)cc1 | 200730 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc(F)cc1.N13CCCC16.c16ccccc1.C4C3=O.O=C25.N24 |
O=C(NC1CC1)C(c1ccccc1)N1CCCC1Cn1cccn1 | 991362 | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][C][N][C][=C][C][=N][Ring1][Branch1] | c17ccccc1.N13CCCC16.O=C2C37.n15cccn1.C14CC1.N24.C56 |
O=C(OCc1nnc(-c2cccs2)o1)c1ccsc1 | 1790165 | [O][=C][Branch2][Ring1][Ring1][O][C][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][Ring1][#Branch2][C][C][=C][S][C][=Ring1][Branch1] | c16nnc7o1.c17cccs1.c15ccsc1.O=C35.O34.C46 |
COc1ccc(CNC(=O)NCc2ccnn2C)cc1OC | 414661 | [C][O][C][=C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][N][Ring1][Branch1][C][C][=C][Ring2][Ring1][C][O][C] | c15ccc%10cc16.c19ccnn1C.C34=O.CO5.C7%10.N37.N48.C89.O6C |
CCOC(=O)c1cc(N)n(-c2cccc(Br)c2)n1 | 1257569 | [C][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][C][N][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][=Ring1][=N] | c15cc(N)n6n1.c16cccc(Br)c1.C35=O.CC4.O34 |
Cc1nnsc1C(=O)NCCn1nc(C(F)(F)F)n(C)c1=O | 1521233 | [C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Branch1][C][C][C][Ring1][#Branch2][=O] | n15nc6n(C)c1=O.Cc1nnsc14.C6(F)(F)F.C24=O.C3C5.N23 |
COc1cc(C(O)Cc2ccc(F)cc2)cc(OC)c1OC | 559110 | [C][O][C][=C][C][Branch1][P][C][Branch1][C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C][O][C] | c13cc6cc4c15.c17ccc(F)cc1.C6(O)C7.CO3.O4C.O5C |
COc1cc(N)cc2sc(NC(=O)c3ccccc3)nc12 | 339718 | [C][O][C][=C][C][Branch1][C][N][=C][C][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring2][Ring1][Ring1][=Ring1][=C] | c15cc(N)cc2sc6nc12.c17ccccc1.C47=O.CO5.N46 |
CSc1ccc(NC(=O)C2CN(C(=O)c3cnccn3)C2)cc1 | 964906 | [C][S][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Ring1][N][C][=C][Ring2][Ring1][Branch1] | c19ccc6cc1.c17cnccn1.C18CN5C1.C48=O.C57=O.CS9.N46 |
CC(C)N(C)C(=O)COc1cccc(C(N)=O)c1 | 1190536 | [C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2] | c14cccc6c1.C2(=O)C3.CC5C.N25C.C6(N)=O.O34 |
Cn1nc(C(=O)N2CCCC2c2ccc(F)cc2)ccc1=O | 760625 | [C][N][N][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][Ring2][Ring1][Ring2][=O] | Cn1nc4ccc1=O.c15ccc(F)cc1.N13CCCC15.C34=O |
Cc1nc(NC(=O)CCN2CCOC2=O)sc1C | 663408 | [C][C][N][=C][Branch1][S][N][C][=Branch1][C][=O][C][C][N][C][C][O][C][Ring1][Branch1][=O][S][C][=Ring1][S][C] | Cc1nc4sc1C.N15CCOC1=O.C3(=O)CC5.N34 |
O=C(COc1ccc(Cl)cc1)Nc1nc(-c2cccnc2)cs1 | 147618 | [O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][S][Ring1][O] | c15ccc(Cl)cc1.c16nc7cs1.c17cccnc1.O=C3C4.O45.N36 |
Cc1ccc(C2CC2C(=O)NCC(C)(C)c2ccncc2)s1 | 1414215 | [C][C][=C][C][=C][Branch2][Ring1][O][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Branch1] | Cc1ccc7s1.c16ccncc1.C4C6(C)C.C17CC15.C35=O.N34 |
Cc1nn2c(=O)c(=CC3CC=CCC3)sc2nc1=O | 1600484 | [C][C][=N][N][C][=Branch1][C][=O][C][=Branch1][#Branch2][=C][C][C][C][=C][C][C][Ring1][=Branch1][S][C][Ring1][=N][=N][C][Ring1][P][=O] | Cc1nn2c(=O)c(=CC3CC=CCC3)sc2nc1=O |
CCc1ccc(NC(=O)COc2cccc3c2CCNC3=O)cc1 | 99512 | [C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][=Branch1] | c16cccc2c1CCNC2=O.c18ccc7cc1.C4(=O)C5.CC8.N47.O56 |
CCOC(=O)C(C)NS(=O)(=O)N1CCCCCC1 | 698836 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1] | N4S(=O)(=O)N1CCCCCC1.C2(=O)C4C.CC3.O23 |
COCCc1noc(N)c1-c1ccc(OC)c(F)c1 | 554028 | [C][O][C][C][C][=N][O][C][Branch1][C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][F][=C][Ring1][=Branch2] | c15ccc3c(F)c1.c14noc(N)c15.C2C4.CO2.O3C |
COc1cccc(OCCNC(=O)c2cc(=O)n(C)c(=O)n2C)c1 | 274554 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1] | c18cc(=O)n(C)c(=O)n1C.c15cccc6c1.C4C7.C38=O.CO5.O46.N37 |
CCOCCNC(=O)NCC(C)(C)N1CC(C)OC(C)C1 | 1564706 | [C][C][O][C][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2] | N18CC(C)OC(C)C1.C7C8(C)C.C5C6.C23=O.CC4.O45.N26.N37 |
CCn1nc(-c2ccc(OC)cc2)cc(C#N)c1=O | 1243962 | [C][C][N][N][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Branch1][Ring1][C][#N][C][Ring1][S][=O] | n14nc5cc(C#N)c1=O.c15ccc3cc1.CC4.O3C |
NS(=O)(=O)c1ccc(CCNC(=O)N2CCC2)cc1 | 579094 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][C][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][C][=C][Ring1][#C] | NS(=O)(=O)c1ccc6cc1.N14CCC1.C6C5.C34=O.N35 |
CCNC(=O)CNC(=O)Nc1ccc(Br)cc1 | 580782 | [C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c17ccc(Br)cc1.C2(=O)C6.C34=O.CC5.N25.N36.N47 |
Cn1c(-c2ccccc2)nc2cc(C(=O)CN)ccc21 | 1248798 | [C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][C][N][=C][C][=C][Ring1][#Branch2][Ring2][Ring1][Ring1] | Cn1c4nc2cc3ccc21.c14ccccc1.C3(=O)CN |
CCN(CC)C(=O)CCC(=O)Nc1cnc(-c2ccccc2)nc1 | 1295021 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N] | C3(=O)CCC4=O.c17cnc8nc1.c18ccccc1.N356.CC5.C6C.N47 |
CC(C)C(=O)c1ccccc1NC(=O)C1OCCc2ccccc21 | 1320409 | [C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | C3(=O)C1OCCc2ccccc21.c15ccccc14.CC(C)C5=O.N34 |
CSc1ccc(CN(C)C(=O)c2cccnc2SC)cc1 | 241665 | [C][S][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][S][C][C][=C][Ring2][Ring1][Ring1] | c18ccc6cc1.c15cccnc17.N34C.C35=O.CS8.C46.S7C |
COc1ccccc1-c1nc2scc(C)n2c1CC#N | 472942 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=C][S][C][=C][Branch1][C][C][N][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][#N] | c15nc2scc(C)n2c14.c13ccccc15.C4C#N.CO3 |
Cc1csc(NC(=O)c2cnn(C(C)(C)C)c2)n1 | 650147 | [C][C][=C][S][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Ring1][=Branch2][=N][Ring1][P] | Cc1csc4n1.c15cnn6c1.C6(C)(C)C.C35=O.N34 |
CC1CN(Cc2ccc(CNC(=O)c3cc[nH]n3)cc2)CC(C)O1 | 732567 | [C][C][C][N][Branch2][Ring1][=Branch2][C][C][=C][C][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1][C][=C][Ring1][#C][C][C][Branch1][C][C][O][Ring2][Ring1][#Branch1] | CC1CN5CC(C)O1.c18ccc9cc1.c17cc[nH]n1.C47=O.C58.C69.N46 |
O=C(c1ccccc1Oc1ccccc1)N1CCC2(CC1)OCCO2 | 397779 | [O][=C][Branch2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | N13CCC2(CC1)OCCO2.c16ccccc14.c15ccccc1.O=C36.O45 |
Cc1cc(CNC(=O)c2cc(C)n(-c3ccccc3)n2)ccc1F | 1934384 | [C][C][=C][C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][N][=C][C][=C][Ring2][Ring1][=Branch1][F] | Cc1cc7ccc1F.c16cc(C)n8n1.c18ccccc1.C46=O.C57.N45 |
CC(=CC(=O)Oc1cccc(C(=O)N(C)C)c1)c1ccc(F)cc1 | 906777 | [C][C][=Branch2][Ring1][#Branch2][=C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | CC=6c1ccc(F)cc1.c14cccc5c1.C=6C2=O.C35=O.N3(C)C.O24 |
CC(C)(C(=O)NCCCC(N)=O)c1cccc(Br)c1 | 934686 | [C][C][Branch1][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][N][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c14cccc(Br)c1.CC4(C)C2=O.C3CCC(N)=O.N23 |
CCOc1ccccc1S(=O)(=O)N1CC(c2nc(C)no2)C1 | 696783 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][O][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][Ring1][#Branch2] | c14ccccc1S5(=O)=O.c16nc(C)no1.N15CC6C1.CC3.O34 |
COc1cc(OC)c(NC(=O)c2sccc2SC)cc1F | 1301278 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][S][C][C][=C][Ring2][Ring1][C][F] | c14cc5c6cc1F.c17sccc18.C37=O.CO4.O5C.N36.S8C |
C=CCC(C(=O)NCc1ccccc1)N1CCOCC1 | 1632557 | [C][=C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1] | C=CCC3C2=O.c15ccccc1.N13CCOCC1.N24.C45 |
COc1cccc(CO)c1OCC(=O)N1CCCCC1 | 1764616 | [C][O][C][=C][C][=C][C][Branch1][Ring1][C][O][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | c14cccc6c15.N12CCCCC1.C3C2=O.CO4.C6O.O35 |
CC(c1cccs1)N(C)C(=O)c1cccc(F)c1F | 745976 | [C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F] | c14cccc(F)c1F.c15cccs1.CC35.N23C.C24=O |
COc1cc(F)c(S(=O)(=O)N2CCCCC2C)cc1OC | 437921 | [C][O][C][=C][C][Branch1][C][F][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][=C][Ring1][P][O][C] | c13cc(F)c(S5(=O)=O)cc14.N15CCCCC1C.CO3.O4C |
CC(O)(CNS(=O)(=O)c1cccc(F)c1)C1CC1 | 836352 | [C][C][Branch1][C][O][Branch2][Ring1][Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1] | S3(=O)(=O)c1cccc(F)c1.CC4(O)C2.C14CC1.N23 |
O=C(NC1CCC2(CC1)OCCO2)c1cn2ccccc2n1 | 618367 | [O][=C][Branch2][Ring1][C][N][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2] | C14CCC2(CC1)OCCO2.c15cn2ccccc2n1.O=C35.N34 |
CC=Cc1cc(C(=O)Nc2nnc(C3CC3)s2)cc(OC)c1OC | 263579 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][O][C] | C=9c1cc8cc5c16.c17nnc%10s1.C48=O.C1%10CC1.CC=9.N47.O5C.O6C |
Cc1nn(C)c(C)c1OCC(=O)NCC(C)(O)c1ccc(F)cc1 | 1320088 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cc1nn(C)c(C)c14.c16ccc(F)cc1.C5C6(C)O.C3C2=O.O34.N25 |
O=C(CCn1ncc(=O)c2ccccc21)OCCc1cccnc1 | 1049949 | [O][=C][Branch2][Ring1][Ring2][C][C][N][N][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][O][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | n15ncc(=O)c2ccccc21.c16cccnc1.O=C3CC5.C4C6.O34 |
CCCNC(=O)C1CCCN(Cc2cnc(-c3cccnc3)s2)C1 | 1435601 | [C][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][Ring1][C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][O][C][Ring2][Ring1][C] | C17CCCN6C1.c18cnc9s1.c19cccnc1.CCC5.C47=O.N45.C68 |
CCOCC(O)CN1CCN(C(=O)CN2CCCCCC2=O)CC1 | 992085 | [C][C][O][C][C][Branch1][C][O][C][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][N][C][C][C][C][C][C][Ring1][#Branch1][=O][C][C][Ring1][P] | N17CCCCCC1=O.N16CCN3CC1.C5C(O)C6.C3(=O)C7.CC4.O45 |
CC(C)(O)CN1CCN(C(=O)C2CCCCC2C(F)(F)F)CC1 | 944478 | [C][C][Branch1][C][C][Branch1][C][O][C][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][C] | N14CCN3CC1.C15CCCCC16.CC(C)(O)C4.C6(F)(F)F.C35=O |
NC(=O)C1CCCC1NC(=O)c1ccc(-n2ccnn2)cc1 | 1357920 | [N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O] | c16ccc7cc1.C15CCCC14.n17ccnn1.NC5=O.C36=O.N34 |
O=C(NCCCn1cccn1)c1cc2cc(Cl)ccc2[nH]1 | 409549 | [O][=C][Branch1][N][N][C][C][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2] | c15cc2cc(Cl)ccc2[nH]1.n16cccn1.C4CC6.O=C35.N34 |
CC(C)n1nccc1NC(=O)C1CCN(C(=O)N2CCCC2)CC1 | 996445 | [C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][N][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=N] | C17CCN4CC1.n18nccc16.N15CCCC1.CC8C.C37=O.C45=O.N36 |
COc1ccc(C(=O)N2CCNC(=O)C2)c(O)c1 | 315608 | [C][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][Branch1][C][O][=C][Ring1][S] | c14ccc5c(O)c1.N13CCNC(=O)C1.C35=O.CO4 |
CC(C)(C)c1nc(CNc2cccc(N3CCCC3=O)c2)cs1 | 1584445 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][Branch1][C][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N][=C][S][Ring2][Ring1][Ring1] | c15cccc8c1.c16nc7cs1.N18CCCC1=O.CC6(C)C.C47.N45 |
COC(=O)c1cccc(C(=O)NCCCC(N)=O)c1 | 667803 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][N][=O][=C][Ring1][#C] | c15cccc6c1.C4CCC(N)=O.C25=O.C36=O.CO2.N34 |
Cc1noc(C)c1CCC(=O)N(C)Cc1nnc2n1CCC2 | 601424 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1] | c15nnc2n1CCC2.Cc1noc(C)c16.C6CC3=O.N34C.C45 |
CC(C)(C)CC(=O)N1CCN(C(=O)c2cnc3ccoc3c2)CC1 | 1172921 | [C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][N][=C][C][=C][O][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][Ring1][P] | c16cnc2ccoc2c1.CC(C)(C)CC4=O.N14CCN5CC1.C56=O |
Cn1cnc(S(=O)(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)c1 | 10788 | [C][N][C][=N][C][Branch2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=C][=C][Ring2][Ring1][=Branch1] | Cn1cnc(S6(=O)=O)c1.N16CCCN4CC1.C5(C)(C)C.C34=O.O35 |
NC(C(=O)NCc1cccc(O)c1)c1ccccc1 | 1899754 | [N][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cccc(O)c1.c14ccccc1.NC4C2=O.N23.C35 |
COc1cccc(C(=O)N2CCN(C)c3ccc(F)cc32)c1F | 1394198 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][N][=C][Ring2][Ring1][Ring2][F] | N14CCN(C)c2ccc(F)cc21.c15cccc6c1F.C46=O.CO5 |
CCC(C)Nc1nc(C)nc2c1oc1ccccc12 | 1588572 | [C][C][C][Branch1][C][C][N][C][=N][C][Branch1][C][C][=N][C][=C][Ring1][#Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | c14nc(C)nc2c1oc1ccccc12.CCC3C.N34 |
Cc1ccncc1NC(=O)NC(c1cc(F)ccc1F)C1CC1 | 1321165 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][C][C][Ring1][Ring1] | c17cc(F)ccc1F.Cc1ccncc15.C23=O.C467.C16CC1.N25.N34 |
N#CC1(C(=O)NC2CCCN(Cc3ccccc3)C2=O)CCCCC1 | 1466235 | [N][#C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][C][C][C][C][C][Ring2][Ring1][#Branch1] | N#CC16CCCCC1.C15CCCN7C1=O.c18ccccc1.C46=O.N45.C78 |
O=C(OCCCn1ccccc1=O)c1ccc2nncn2c1 | 1049920 | [O][=C][Branch1][=C][O][C][C][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][C][=C][C][=N][N][=C][N][Ring1][Branch1][C][=Ring1][=Branch2] | c15ccc2nncn2c1.n16ccccc1=O.C4CC6.O=C35.O34 |
COC(=O)c1ccc2nc(-c3cccc(N)c3)nn2c1 | 1255109 | [C][O][C][=Branch1][C][=O][C][C][=C][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][=N][N][Ring1][N][C][=Ring1][S] | c15ccc2nc6nn2c1.c16cccc(N)c1.C45=O.CO4 |
Cc1nc(-c2c[nH]c(C(=O)Nc3cc[nH]n3)c2)cs1 | 658557 | [C][C][=N][C][Branch2][Ring1][=Branch1][C][=C][NH1][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][=C][NH1][N][=Ring1][Branch1][=C][Ring1][=N][=C][S][Ring2][Ring1][C] | Cc1nc7cs1.c17c[nH]c6c1.c15cc[nH]n1.C46=O.N45 |
COC(=O)c1ccc(C(=O)Nc2ccc(OC)c3ncccc23)cc1 | 769855 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=N][C][=C][C][=C][Ring1][N][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | c17ccc6c2ncccc12.c18ccc9cc1.C48=O.C59=O.CO4.N57.O6C |
O=c1cccnn1CCNS(=O)(=O)c1ccc(F)c(Cl)c1 | 218234 | [O][=C][C][=C][C][=N][N][Ring1][=Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | S3(=O)(=O)c1ccc(F)c(Cl)c1.O=c1cccnn14.C4C2.N23 |
NC(=O)Nc1cccc(C(=O)N2c3ccccc3CS2(=O)=O)c1 | 1469424 | [N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][Ring1][=Branch2][=Branch1][C][=O][=O][=C][Ring2][Ring1][Ring1] | N15c2ccccc2CS1(=O)=O.c16cccc7c1.NC4=O.C57=O.N46 |
CC(c1ccon1)N(C)C(=O)c1cc(=O)[nH]c2ccccc12 | 1404284 | [C][C][Branch1][Branch2][C][C][=C][O][N][=Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1] | c15cc(=O)[nH]c2ccccc12.c16ccon1.CC46.N34C.C35=O |
O=C(NCC1(c2ccc(F)cc2)CC1)c1nc2ccccc2c(=O)[nH]1 | 1226645 | [O][=C][Branch2][Ring1][Branch1][N][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O] | c15nc2ccccc2c(=O)[nH]1.c17ccc(F)cc1.C167CC1.O=C35.N34.C46 |
CCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccc(NC(C)=O)cc2)c1C | 275470 | [C][C][O][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][=Ring2][Ring1][Ring1][C] | c19[nH]c(C)c%10c1C.c17ccc8cc1.C39=O.C4%10=O.C5(C)=O.CC6.O36.N47.N58 |
NS(=O)(=O)c1ccc(NC(=O)COc2ccccc2)cc1 | 2080 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P] | NS(=O)(=O)c1ccc6cc1.c15ccccc1.C3(=O)C4.N36.O45 |
COc1ccc(C(NC(=O)c2cccs2)c2nccn2C)cc1 | 234386 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][Ring2][Ring1][Branch1] | c14ccc8cc1.c17nccn1C.c16cccs1.C578.C36=O.CO4.N35 |
NC(=O)C(OC(=O)C1Cc2cc(Cl)ccc2O1)c1ccccc1 | 1608128 | [N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | C15Cc2cc(Cl)ccc2O1.c16ccccc1.NC(=O)C46.C35=O.O34 |
Cc1ccccc1S(=O)(=O)NCCOc1cccc(N)c1 | 427599 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1] | Cc1ccccc1S5(=O)=O.c13cccc(N)c1.C4C2.N45.O23 |
Cc1nn(C)c2ncc(C(=O)N3CCC(C)CC3c3ccco3)cc12 | 1108336 | [C][C][=N][N][Branch1][C][C][C][=N][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Branch2][Ring2][Ring1][Ring2] | Cc1nn(C)c2ncc5cc12.N14CCC(C)CC16.c16ccco1.C45=O |
CC(Oc1ccccc1N)C(=O)Nc1ccc(F)cc1 | 421635 | [C][C][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14ccccc1N.c15ccc(F)cc1.CC3C2=O.O34.N25 |
Cc1ccc(S(=O)(=O)CCc2nc(-c3ccncc3)no2)cc1 | 1069402 | [C][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc(S(=O)(=O)CC4)cc1.c14nc5no1.c15ccncc1 |
O=C(Nc1ccncc1F)N1Cc2ccccc2C1 | 1549365 | [O][=C][Branch1][O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][F][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2] | N14Cc2ccccc2C1.c15ccncc1F.O=C34.N35 |
CC(C)S(=O)(=O)NCc1cccnc1N(C)C | 661432 | [C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][C][C][C] | c15cccnc14.CC(C)S3(=O)=O.N4(C)C.N23.C25 |
Cn1c(C(O)c2ccc(F)cc2)nc2ccccc21 | 1096945 | [C][N][C][Branch1][S][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C] | Cn1c3nc2ccccc21.c14ccc(F)cc1.C34O |
CCOC(=O)N1CCC(NC(=O)Cc2ccc(OC)cc2)CC1 | 372139 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][Ring2][Ring1][C] | N14CCC8CC1.c19ccc7cc1.C5(=O)C9.C34=O.CC6.O36.N58.O7C |
COc1ccc(C(=O)CN2CC(C)OC(C)C2)cc1C | 555366 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring1][P][C] | c13ccc5cc1C.N14CC(C)OC(C)C1.C5(=O)C4.CO3 |
CC(=O)c1ccccc1NC(=O)c1scnc1C1CC1 | 1734019 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1] | c15ccccc13.c14scnc16.CC5=O.C24=O.C16CC1.N23 |
Cc1cccc2c1CCN2CC(=O)NCc1ccco1 | 697985 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | Cc1cccc2c1CCN24.c16ccco1.C4C3=O.N35.C56 |
Cc1cc(NC(=O)C2CCCN(C(=O)NC3CC3)C2)no1 | 594690 | [C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][Ring1][N][=N][O][Ring2][Ring1][Ring2] | C19CCCN5C1.Cc1cc7no1.C49=O.C56=O.C18CC1.N47.N68 |
CS(=O)(=O)NCC1OCC2CN(Cc3nccs3)CCC21 | 1497935 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][C][N][Branch1][=Branch2][C][C][=N][C][=C][S][Ring1][Branch1][C][C][C][Ring1][N][Ring1][#C] | C17OCC2CN5CCC21.c18nccs1.CS6(=O)=O.N46.C47.C58 |
Cc1ccc(S(=O)(=O)NC(C#N)c2cccs2)c(C)c1 | 713825 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | Cc1ccc(S4(=O)=O)c(C)c1.c15cccs1.C35C#N.N34 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.