SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
O=C(CSc1ccc(Cl)cc1)NCc1cscn1 | 719561 | [O][=C][Branch1][=C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][=C][S][C][=N][Ring1][Branch1] | c16ccc(Cl)cc1.c15cscn1.O=C2C4.S46.N23.C35 |
CCc1nnc(SCC(=O)Nc2ccc(Br)cn2)o1 | 1599218 | [C][C][C][=N][N][=C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][O][Ring1][P] | c15ccc(Br)cn1.c16nnc7o1.C4C3=O.CC6.S47.N35 |
CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1C1CC1 | 26409 | [C][C][N][C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=N][N][=C][Ring2][Ring1][C][C][C][C][Ring1][Ring1] | c15ccc(C)cc1C.n16c7nnc18.C4C3=O.C18CC1.CC6.S47.N35 |
O=C(NCCc1cccc(Cl)c1)NCc1ccco1 | 439456 | [O][=C][Branch1][#C][N][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][=C][C][=C][O][Ring1][Branch1] | c17cccc(Cl)c1.c16ccco1.O=C23.C4C7.N24.N35.C56 |
CCNC(=O)C1CCCN(Cc2nc3ccccc3s2)C1 | 1675114 | [C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][Ring1][S] | c18nc2ccccc2s1.C17CCCN6C1.C47=O.CC5.N45.C68 |
O=C(COc1cccc(O)c1)Nc1cccc(Cl)c1 | 488810 | [O][=C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c14cccc(O)c1.c15cccc(Cl)c1.O=C2C3.O34.N25 |
CCNC(=O)CNc1ncccc1C(=O)OCC | 1638159 | [C][C][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C] | c17ncccc18.C3(=O)C6.C28=O.CC5.N35.N67.O24.C4C |
CN(C)c1cccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)c1 | 722 | [C][N][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2] | c17ccc(S(N)(=O)=O)cc1.c15cccc6c1.CN5C.C36=O.N34.C47 |
N#CCc1cccc(C(=O)Nc2cc(F)cc(N3CCCC3)c2)c1 | 988313 | [N][#C][C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][N][=C][Ring2][Ring1][Branch1] | c15cc6cc(F)c1.c18cccc7c1.N16CCCC1.N#CC8.C47=O.N45 |
Cc1cc(C)n2nc(C)c(C(=O)Oc3ccccc3)c2n1 | 953141 | [C][C][C][=C][Branch1][C][C][N][N][=C][Branch1][C][C][C][Branch1][=C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C][N][=Ring2][Ring1][Ring2] | Cc1cc(C)n2nc(C)c6c2n1.c15ccccc1.C46=O.O45 |
CC(CC(=O)NCC1(c2cccc(F)c2)CCOCC1)C1CC1 | 808157 | [C][C][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][O][C][C][Ring1][=N][C][C][C][Ring1][Ring1] | C167CCOCC1.c17cccc(F)c1.CC5CC3=O.C15CC1.N34.C46 |
CCSc1ccc(NC(=O)c2ccc(F)c(F)c2)cn1 | 696230 | [C][C][S][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=N][Ring1][P] | c16ccc(F)c(F)c1.c17ccc5cn1.C36=O.CC4.S47.N35 |
Cc1cnc2c(c1)nc(C(C)C)n2Cc1cccc(C#N)c1 | 793421 | [C][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][=Branch2][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | Cc1cnc2c(c1)nc4n23.c15cccc(C#N)c1.C4(C)C.C35 |
Cc1nc(N(C)C)ncc1C(=O)NCc1ccccc1Cl | 450376 | [C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | Cc1nc4ncc15.c16ccccc1Cl.N4(C)C.C25=O.N23.C36 |
CCn1c(C)cc(C(=O)COC(=O)c2cc3c(s2)CCC3)c1C | 112079 | [C][C][N][C][Branch1][C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2][C] | n18c(C)cc7c1C.c16cc2c(s1)CCC2.C7(=O)C5.C46=O.CC8.O45 |
Oc1cccc(Cn2ccnc2Cc2ccccc2)c1 | 1254141 | [O][C][=C][C][=C][C][Branch2][Ring1][C][C][N][C][=C][N][=C][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | Oc1cccc5c1.n13ccnc14.c16ccccc1.C35.C46 |
CC(C)c1ccc(C(=O)Nc2sccc2C(=O)NCC(N)=O)cc1 | 908464 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][S][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][Branch1] | c19ccc7cc1.c16sccc18.C5C(N)=O.CC9C.C37=O.C48=O.N36.N45 |
COCC(C)NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2 | 238566 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][N][C][C][C][Ring1][Branch1] | c16nn7c2c1CCC2.c17ccc(F)cc1.C4C5C.C36=O.CO4.N35 |
CN(c1ccccn1)S(=O)(=O)c1ccc2c(c1)CCCC(=O)N2 | 796207 | [C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2] | S3(=O)(=O)c1ccc2c(c1)CCCC(=O)N2.c14ccccn1.CN34 |
CC(=O)Nc1ccc(F)c(C(=O)N2CCCC(C(F)(F)F)C2)c1 | 1680196 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][=C][Ring2][Ring1][Ring1] | c15ccc(F)c6c1.N14CCCC7C1.C7(F)(F)F.CC3=O.C46=O.N35 |
CC(C)C(Sc1nnnn1C)C(=O)NC1CCCC1 | 652016 | [C][C][Branch1][C][C][C][Branch1][#Branch2][S][C][=N][N][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1] | CC(C)C3C2=O.c15nnnn1C.C14CCCC1.S35.N24 |
CC1CCCC(C)N1C(=O)COc1cccc(N)c1 | 1816611 | [C][C][C][C][C][C][Branch1][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1] | CC1CCCC(C)N12.c14cccc(N)c1.C2(=O)C3.O34 |
COc1ccccc1-c1noc(CNC(=O)c2ccc(C)cc2)n1 | 338634 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][Ring1][S] | c14ccccc18.c16ccc(C)cc1.c18noc7n1.C36=O.CO4.C57.N35 |
C=CCOc1nc2c(c(=O)n(Cc3ccc(F)cc3)c(=O)n2C)n1C | 253271 | [C][=C][C][O][C][=N][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][S][C][N][Ring2][Ring1][Ring2][C] | c15nc2c(c(=O)n6c(=O)n2C)n1C.c17ccc(F)cc1.C=CC4.O45.C67 |
CCCOC(=O)c1ccc(-c2ccc(CO)o2)cc1 | 123465 | [C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][Ring1][C][O][O][Ring1][#Branch1][C][=C][Ring1][=N] | c15ccc7cc1.c17ccc6o1.CCC4.C35=O.O34.C6O |
Cn1c(SCc2nc(C3CC3)no2)nc2ccccc21 | 604723 | [C][N][C][Branch1][P][S][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | Cn1c6nc2ccccc21.c15nc7no1.C17CC1.S46.C45 |
COc1ccc(NC(=O)CSc2nnnn2C)cc1Cl | 38718 | [C][O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][Ring1][P][Cl] | c14ccc6cc1Cl.c17nnnn1C.C3(=O)C5.CO4.N36.S57 |
CCC(C)(NC(=O)Nc1cccc(COC)c1)c1nc(C)cs1 | 1080094 | [C][C][C][Branch1][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring2][C][O][C][=C][Ring1][=Branch2][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1] | c16cccc8c1.c17nc(C)cs1.CCC57C.C23=O.N25.N36.C48.O4C |
CCCCNC(=O)C1(NC(=O)c2ccc(C)nc2)CCCCC1 | 1003566 | [C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][C][C][C][C][Ring1][S] | C167CCCCC1.c18ccc(C)nc1.CCCC5.C37=O.C48=O.N35.N46 |
Cc1cc(NC(=O)c2cccc3[nH]ncc23)n(C)n1 | 664555 | [C][C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1][N][Branch1][C][C][N][=Ring2][Ring1][C] | c16cccc2[nH]ncc12.Cc1cc5n(C)n1.C46=O.N45 |
CN(c1ccccc1NC(=O)CC1=CCCCC1)S(C)(=O)=O | 1324925 | [C][N][Branch2][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][C][C][C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | C2(=O)CC1=CCCCC1.c14ccccc15.S3(C)(=O)=O.CN34.N25 |
NC(=O)c1ccc(=O)n(Cc2csc(-c3ccco3)n2)n1 | 944090 | [N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][=C][S][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][#Branch2][N][=Ring2][Ring1][C] | c14ccc(=O)n5n1.c16csc7n1.c17ccco1.NC4=O.C56 |
NC(=O)CCC1CCCN(c2cncc(Br)c2)C1 | 1348445 | [N][C][=Branch1][C][=O][C][C][C][C][C][C][N][Branch1][N][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][Ring1][=N] | C14CCCN3C1.c13cncc(Br)c1.NC(=O)CC4 |
Cc1ccc(NC(=O)c2cnc(N(C)C)nc2)cc1Cl | 1799963 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch1][N][Branch1][C][C][C][N][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][Cl] | Cc1ccc5cc1Cl.c16cnc4nc1.C36=O.N4(C)C.N35 |
CCC1CCC(NC(=O)c2sccc2N)CC1 | 572870 | [C][C][C][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][C][C][Ring1][#C] | C16CCC4CC1.c15sccc1N.C35=O.CC6.N34 |
CCCCCNS(=O)(=O)c1cc(N)cc(Cl)c1F | 485984 | [C][C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][F] | S3(=O)(=O)c1cc(N)cc(Cl)c1F.CCCCC2.N23 |
O=C1C(Cc2ccccc2F)Oc2ccc(O)cc2N1CCO | 846415 | [O][=C][C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][Ring2][Ring1][Ring1][C][C][O] | O=C1C3Oc2ccc(O)cc2N1CCO.c14ccccc1F.C34 |
CC(NC(=O)NCCc1cccnc1)c1ccccc1C(F)(F)F | 774904 | [C][C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | c16ccccc18.c17cccnc1.C8(F)(F)F.CC46.C23=O.C5C7.N24.N35 |
CCNC(=O)C(C)Sc1nc(C)cc(-c2ccccc2)n1 | 370634 | [C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][C][Branch1][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=N] | c16nc7cc(C)n1.c17ccccc1.C3(=O)C5C.CC4.N34.S56 |
O=S(=O)(Nc1ccccc1O)c1ccc(Cl)cc1F | 1187814 | [O][=S][=Branch1][C][=O][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F] | O=S2(=O)c1ccc(Cl)cc1F.c13ccccc1O.N23 |
CCCCNC(=O)NCC(OC)c1ccccc1 | 1059709 | [C][C][C][C][N][C][=Branch1][C][=O][N][C][C][Branch1][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccccc1.CCCC5.C6C47.C23=O.N25.N36.O4C |
Cc1ccccc1N1CCCN(c2ncnc3onc(C)c23)CC1 | 1154015 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][N][Branch1][P][C][=N][C][=N][C][O][N][=C][Branch1][C][C][C][Ring1][#Branch2][=Ring1][=Branch1][C][C][Ring1][P] | c14ncnc2onc(C)c12.N15CCCN4CC1.Cc1ccccc15 |
Cc1c(Cl)cccc1S(=O)(=O)N1CCC(C(=O)N(C)C)CC1 | 579536 | [C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][O] | Cc1c(Cl)cccc1S3(=O)=O.N13CCC4CC1.C24=O.N2(C)C |
Cc1ncsc1CNC(=O)NCc1ccc(Cl)cc1 | 1193224 | [C][C][N][=C][S][C][=Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c17ccc(Cl)cc1.Cc1ncsc16.C23=O.C46.N24.N35.C57 |
CN(C)C(=O)CCc1cccc(NC(=O)c2cccs2)c1 | 1630442 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][=C] | c17cccc5c1.C3(=O)CC7.c16cccs1.CN3C.C46=O.N45 |
O=C(NC(C(=O)c1ccccc1)N1CCOCC1)c1cccs1 | 323169 | [O][=C][Branch2][Ring1][=Branch2][N][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1] | c16ccccc1.N14CCOCC1.C34C6=O.c15cccs1.O=C25.N23 |
CC1CC(NC(=O)c2cccc3nccn23)C(=O)N1c1ccccc1 | 1366233 | [C][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][C][=C][N][Ring1][=Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16cccc2nccn12.CC1CC5C(=O)N17.c17ccccc1.C46=O.N45 |
COCc1nc(C(=O)N2CCN(C3CCCC3O)CC2)cs1 | 1207931 | [C][O][C][C][=N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][C][C][C][C][Ring1][Branch1][O][C][C][Ring1][N][=C][S][Ring2][Ring1][Ring1] | N14CCN6CC1.c18nc7cs1.C16CCCC1O.C47=O.CO5.C58 |
Cc1cc(C(=O)Nc2ccccc2SC(F)F)on1 | 392616 | [C][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Branch1][C][F][F][O][N][=Ring2][Ring1][C] | c14ccccc16.Cc1cc5on1.S6C(F)F.C35=O.N34 |
CN(CC(=O)N(C)C1CCCC1)C1=NS(=O)(=O)c2ccccc21 | 1826785 | [C][N][Branch1][P][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][Ring1][Branch1][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | CN4C1=NS(=O)(=O)c2ccccc21.C15CCCC1.C4C3=O.N35C |
Cc1ccc(C)c(CC(=O)N2CCN(c3ccc(O)cc3)CC2)c1 | 1883283 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][#Branch1] | Cc1ccc(C)c6c1.N14CCN5CC1.c15ccc(O)cc1.C6C4=O |
Cc1cc(NC(=O)Cc2c(C)nc3ccccc3c2C)[nH]n1 | 1150339 | [C][C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][C][NH1][N][=Ring2][Ring1][Branch1] | c16c(C)nc2ccccc2c1C.Cc1cc5[nH]n1.C4(=O)C6.N45 |
CN(Cc1ccco1)C(=O)c1nn(C)c2c1COc1ccccc1-2 | 279590 | [C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | c15nn(C)c2c1COc1ccccc1-2.c16ccco1.CN34.C35=O.C46 |
Cc1ncc(-c2ccccn2)c(CN(C)C(=O)C2CC2)n1 | 302831 | [C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][#C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=N][Ring2][Ring1][Ring2] | Cc1ncc7c6n1.c17ccccn1.N34C.C35=O.C15CC1.C46 |
CN(Cc1ccc2ccccc2c1)Cc1nc(N)nc(N)n1 | 435971 | [C][N][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][=N][C][Branch1][C][N][=N][C][Branch1][C][N][=N][Ring1][Branch2] | c16ccc2ccccc2c1.c15nc(N)nc(N)n1.CN34.C36.C45 |
CN(C)C(=O)Cn1cc(NC(=O)CCOc2ccccc2F)cn1 | 311777 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=N][Ring2][Ring1][C] | c16ccccc1F.n18cc7cn1.C4(=O)CC5.C3(=O)C8.CN3C.N47.O56 |
CCS(=O)(=O)N1CCC(NC(=O)c2cccc3cn[nH]c23)CC1 | 1650137 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring2][Ring1][C] | c17cccc2cn[nH]c12.N15CCC6CC1.CCS5(=O)=O.C47=O.N46 |
Nc1cc(S(=O)(=O)NCCc2nccs2)ccc1F | 851127 | [N][C][=C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=N][C][=C][S][Ring1][Branch1][=C][C][=C][Ring1][P][F] | Nc1cc(S4(=O)=O)ccc1F.c15nccs1.C3C5.N34 |
Cc1c(NC(C)C(C)C)cccc1C(=O)OCC(N)=O | 999140 | [C][C][=C][Branch1][O][N][C][Branch1][C][C][C][Branch1][C][C][C][C][=C][C][=C][Ring1][N][C][=Branch1][C][=O][O][C][C][Branch1][C][N][=O] | Cc1c5cccc16.C4(C)C(C)C.C3C(N)=O.C26=O.N45.O23 |
CC(C)C(=O)N1CCC(NC(=O)NCC2CCC2)CC1 | 568034 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Ring2][C][C][Ring1][#C] | N13CCC7CC1.CC(C)C3=O.C18CCC1.C45=O.N47.N56.C68 |
COc1ncccc1N(C)C(=O)c1ccc(F)c(SC)c1 | 1467565 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][Ring1][S][C][=C][Ring1][=Branch2] | c15ccc(F)c6c1.c13ncccc14.N24C.C25=O.CO3.S6C |
COC(=O)c1ccc(Oc2cc(OC)cc(OC)c2)c(N)c1 | 789825 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][Branch1][C][N][=C][Ring2][Ring1][C] | c18ccc4c(N)c1.c15cc6cc7c1.C38=O.CO3.O45.O6C.O7C |
COc1cc(Cl)ccc1OCn1cc(Cl)c(N)n1 | 56768 | [C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][N][C][=C][Branch1][C][Cl][C][Branch1][C][N][=N][Ring1][#Branch1] | c12cc(Cl)ccc13.n14cc(Cl)c(N)n1.O3C4.CO2 |
CS(=O)(=O)Nc1ccc(-c2noc(-c3cnccn3)n2)cc1 | 450736 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring1][P] | c15ccc7cc1.c17noc6n1.c16cnccn1.CS4(=O)=O.N45 |
O=c1c2ccccc2nnn1CSc1ccc2ccccc2n1 | 1761058 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][N][Ring1][#Branch2][C][S][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2] | O=c1c2ccccc2nnn13.c14ccc2ccccc2n1.C3S4 |
CN(C(=O)CSc1nc(N)c(C#N)cc1C#N)c1ccccc1 | 344421 | [C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][N][=C][Branch1][Ring1][C][#N][C][=C][Ring1][=Branch2][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15nc(N)c(C#N)cc1C#N.c14ccccc1.C2(=O)C3.CN24.S35 |
CC(NC(=O)C1CCCCC1)C(=O)N1CCc2cc(F)ccc2C1 | 1419628 | [C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O] | N14CCc2cc(F)ccc2C1.C16CCCCC1.CC5C4=O.C36=O.N35 |
Cc1ccc(C(N)=O)c(OS(=O)(=O)c2ccc(C#N)cc2)c1 | 747020 | [C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch2][Ring1][Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=C][Ring2][Ring1][Branch1] | O3S(=O)(=O)c1ccc(C#N)cc1.Cc1ccc4c3c1.C4(N)=O |
O=C(c1cc(-c2ccccc2)on1)N1CCCCC1Cn1cccn1 | 956664 | [O][=C][Branch2][Ring1][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O][N][C][C][C][C][C][Ring1][=Branch1][C][N][C][=C][C][=N][Ring1][Branch1] | N13CCCCC16.c14cc7on1.c17ccccc1.n15cccn1.O=C34.C56 |
CCN(C(=O)c1cc(N)cn1C)c1ccccc1C | 484023 | [C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | c15cc(N)cn1C.c14ccccc1C.N234.C25=O.CC3 |
COc1ccc(Cl)cc1NC(=O)c1cn(CC(=O)N(C)C)nn1 | 777675 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][N][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][N][=N][Ring1][O] | c14ccc(Cl)cc15.c16cn7nn1.C7C3=O.C26=O.N3(C)C.CO4.N25 |
Nc1ccc(S(=O)(=O)Nc2cccc(F)c2Cl)cc1 | 536693 | [N][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][C] | Nc1ccc(S3(=O)=O)cc1.c14cccc(F)c1Cl.N34 |
CCCn1nc(CO)cc1-c1ccc2c(c1)OCCO2 | 1709814 | [C][C][C][N][N][=C][Branch1][Ring1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c15ccc2c(c1)OCCO2.n13nc4cc15.CCC3.C4O |
COCCNC(=O)N1CCCC1c1ccc(OC)c(OC)c1 | 1648570 | [C][O][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | c18ccc5c6c1.N13CCCC18.C4C7.C23=O.CO4.N27.O5C.O6C |
C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1cccc(C)c1C | 823588 | [C][=C][C][N][C][Branch1][C][N][=C][C][=Branch1][C][=O][N][=C][Ring1][Branch2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C] | n15c(N)cc(=O)nc16.c14cccc(C)c1C.C3C2=O.C=CC5.S36.N24 |
C=CCn1c(C)nnc1SC1CCCc2ccccc21 | 820000 | [C][=C][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][S][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | S4C1CCCc2ccccc21.n13c4nnc1C.C=CC3 |
CC(NC(=O)CNC(=O)OCC(F)(F)F)c1ccccc1Cl | 1154333 | [C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c18ccccc1Cl.C5C(F)(F)F.C3(=O)C7.CC68.C24=O.N36.N47.O25 |
Cc1ccc(SCCC(=O)Nc2ccccc2N)cc1 | 316487 | [C][C][=C][C][=C][Branch2][Ring1][C][S][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring2][Ring1][Ring1] | Cc1ccc6cc1.c15ccccc1N.C4CC3=O.S46.N35 |
COCc1nn2c(CO)c(-c3ccc(C)c(C)c3)nc2s1 | 844346 | [C][O][C][C][=N][N][C][Branch1][Ring1][C][O][=C][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][N][=C][Ring1][#C][S][Ring2][Ring1][C] | c15nn2c6c7nc2s1.c17ccc(C)c(C)c1.CO4.C45.C6O |
COC(=O)c1cc(COC(=O)c2c[nH]c3ccccc23)oc1C | 1602019 | [C][O][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][Ring2][C][O][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][O][C][=Ring2][Ring1][C][C] | c18c[nH]c2ccccc12.c17cc9oc1C.C47=O.C58=O.CO4.C69.O56 |
O=C(NCc1nc2ccccc2[nH]1)c1cc(Cl)cc2cccnc12 | 751834 | [O][=C][Branch1][S][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][Branch1][C][Cl][=C][C][=C][C][=C][N][=C][Ring1][O][Ring1][=Branch1] | c15cc(Cl)cc2cccnc12.c16nc2ccccc2[nH]1.O=C35.N34.C46 |
O=c1c2cccnc2cnn1CC(O)c1c(F)cccc1F | 1155514 | [O][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=N][N][Ring1][#Branch2][C][C][Branch1][C][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | O=c1c2cccnc2cnn13.c14c(F)cccc1F.C3C4O |
COc1ccc(C)cc1NC(=O)NCCCc1c(C)noc1C | 1277086 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C] | c14ccc(C)cc16.c17c(C)noc1C.C5CC7.C23=O.CO4.N26.N35 |
O=C(c1ccc(F)cc1)N1CCC(n2nnc3ccccc32)CC1 | 44723 | [O][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C][Branch1][=C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][Ring1][#C] | n16nnc2ccccc21.c15ccc(F)cc1.N14CCC6CC1.O=C45 |
Cc1c(C(=O)N(CCO)Cc2ccccc2)c(=O)oc2ccccc12 | 1381960 | [C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring2][Ring1][Branch2][Ring1][=Branch1] | Cc1c6c(=O)oc2ccccc12.c17ccccc1.C36=O.N345.C4CO.C57 |
CN(C)C(=O)COc1ccc(-c2nc(-c3ccccc3)no2)cc1 | 446437 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][=C][Ring1][P] | c16ccc7cc1.c17nc8no1.c18ccccc1.C4(=O)C5.CN4C.O56 |
CCOc1ccccc1NC(=O)c1ccc(N)nn1 | 721792 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][N][=N][Ring1][#Branch1] | c14ccccc15.c16ccc(N)nn1.C26=O.CC3.O34.N25 |
CC(C(=O)N(C)CCCOc1ccc(F)cc1)c1ccsc1 | 1179544 | [C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][=C][S][C][=Ring1][Branch1] | c14ccc(F)cc1.CC6C2=O.c16ccsc1.C5CC3.N25C.O34 |
Cc1cc(C2CCCN(Cc3cccc(C#N)c3)C2)n[nH]1 | 1338727 | [C][C][=C][C][Branch2][Ring1][Branch2][C][C][C][C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][Ring1][#C][=N][NH1][Ring2][Ring1][Ring2] | c15cccc(C#N)c1.C16CCCN4C1.Cc1cc6n[nH]1.C45 |
Cc1cc(C)n2nc(C(=O)Nc3cccc(C(C)C)c3)nc2n1 | 282020 | [C][C][C][=C][Branch1][C][C][N][N][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][=C][Ring1][P][N][=Ring2][Ring1][=Branch1] | Cc1cc(C)n2nc6nc2n1.c15cccc7c1.C46=O.C7(C)C.N45 |
Cc1ncsc1CCOC(=O)c1cccc(N2CCOC2=O)c1 | 1171716 | [C][C][N][=C][S][C][=Ring1][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][=C][Ring1][N] | c15cccc7c1.Cc1ncsc16.N17CCOC1=O.C6C4.C35=O.O34 |
CCNC(=O)N1CCOc2c(O)cc(-c3ccc(C)s3)cc2C1 | 1686640 | [C][C][N][C][=Branch1][C][=O][N][C][C][O][C][=C][Branch1][C][O][C][=C][Branch1][O][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][=C][Ring1][=N][C][Ring2][Ring1][C] | N15CCOc2c(O)cc7cc2C1.c17ccc(C)s1.C45=O.CC6.N46 |
O=C(NCCc1cccc(F)c1)NCc1cscn1 | 725784 | [O][=C][Branch1][#C][N][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][=C][S][C][=N][Ring1][Branch1] | c17cccc(F)c1.c16cscn1.O=C23.C4C7.N24.N35.C56 |
Cc1ccc(CSc2ccnc3c2c(=O)n(C)c(=O)n3C)cc1 | 102270 | [C][C][=C][C][=C][Branch2][Ring1][O][C][S][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][=C][Ring2][Ring1][=Branch1] | c16ccnc2c1c(=O)n(C)c(=O)n2C.Cc1ccc5cc1.C45.S46 |
CN1C(=O)CCOc2ccc(C(N)C(F)(F)F)cc21 | 1260955 | [C][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][Branch1][=N][C][Branch1][C][N][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][N][Ring2][Ring1][C] | CN1C(=O)CCOc2ccc3cc21.C3(N)C(F)(F)F |
Cc1cc(NC(=O)CSc2nnc3cc(C)nc(C)n23)on1 | 447077 | [C][C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][C][=C][Branch1][C][C][N][=C][Branch1][C][C][N][Ring1][O][Ring1][Branch2][O][N][=Ring2][Ring1][Branch1] | c17nnc2cc(C)nc(C)n12.Cc1cc6on1.C4(=O)C5.N46.S57 |
CC(=O)c1c(C)[nH]c(C(=O)N2CCN(CC3CCCO3)CC2)c1C | 446992 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][C][Ring1][N][=C][Ring2][Ring1][Ring2][C] | c17c(C)[nH]c6c1C.N14CCN5CC1.C18CCCO1.CC7=O.C46=O.C58 |
Cc1nnc(SCC(=O)NCCNc2cccnc2)s1 | 1668158 | [C][C][=N][N][=C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][C][N][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring1] | Cc1nnc8s1.c17cccnc1.C6C3=O.C4C5.S68.N34.N57 |
COc1ccc(NC(=O)N2CCN(C(=O)C3CC3)CC2)cc1Cl | 647471 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O][C][=C][Ring2][Ring1][Ring2][Cl] | c17ccc8cc1Cl.N15CCN6CC1.C45=O.C69=O.C19CC1.CO7.N48 |
CCC1CN(C(=O)NC(C)C)CCC1CC(=O)OC | 171767 | [C][C][C][C][N][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][Ring1][N][C][C][=Branch1][C][=O][O][C] | C16CN3CCC17.C7C2=O.C34=O.C5(C)C.CC6.N45.O2C |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.