SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1c(Cl)cccc1NC(=O)C(C)N1CCOc2cc(N)ccc21 | 312391 | [C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][Ring1][O] | N14CCOc2cc(N)ccc21.Cc1c5cccc1Cl.C3(=O)C4C.N35 |
CC1CCCCN1C(=O)CCCC(=O)N1CCCCC1C | 127049 | [C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C] | C2(=O)CCCC3=O.CC1CCCCN12.N13CCCCC1C |
CC(C)NC(=O)c1cccc(OCc2nnnn2C(C)C)c1 | 542588 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#C][O][C][C][=N][N][=N][N][Ring1][Branch1][C][Branch1][C][C][C][=C][Ring1][S] | c17cccc5c1.c19nnnn18.CC6C.C37=O.C8(C)C.N36.O45.C49 |
Cc1cc(=O)n(C)cc1NC(=O)c1cccnc1NC(C)C | 1281549 | [C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][Branch1][C][C][C] | Cc1cc(=O)n(C)cc15.c16cccnc14.C26=O.C3(C)C.N25.N34 |
Cc1ncc(CNC(=O)CSc2ccc3ccccc3c2)s1 | 1571701 | [C][C][=N][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][S][Ring2][Ring1][Branch1] | c18ccc2ccccc2c1.Cc1ncc7s1.C4(=O)C6.C57.N45.S68 |
CNc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 | 1635562 | [C][N][C][=C][C][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][P] | S3(=O)(=O)c1ccc(F)cc1.c14ccc5cc1.CN4.N35 |
COc1ccc(NC(=O)c2c(-n3cnnn3)sc(C)c2C)cc1 | 1642518 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][S][C][Branch1][C][C][=C][Ring1][O][C][C][=C][Ring2][Ring1][Branch1] | c17c8sc(C)c1C.c15ccc6cc1.n18cnnn1.C47=O.CO5.N46 |
COC(=O)c1ccc(NC(=O)CCC(=O)N2CCNC(=O)C2)cc1 | 833756 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | c17ccc6cc1.C4(=O)CCC5=O.N15CCNC(=O)C1.C37=O.CO3.N46 |
CC(=O)NCCNC(=O)CCOc1cc(C)ccc1C | 1655402 | [C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C] | c15cc(C)ccc1C.C3(=O)CC4.CC2=O.C6C7.N26.N37.O45 |
CC(=O)N(C)Cc1cccc(NC(=O)c2sc(C)nc2C)c1 | 386200 | [C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][=C][Ring1][S] | c18cccc6c1.c17sc(C)nc1C.CC3=O.N35C.C47=O.C58.N46 |
CC(=O)N1CCN(c2cc(Cl)ccc2C)C(=O)C1C | 488202 | [C][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][C][Ring1][#C][C] | N13CCN4C(=O)C1C.c14cc(Cl)ccc1C.CC3=O |
CCS(=O)(=O)N1CCC(C(=O)Nc2ccc(F)cc2F)CC1 | 139548 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][Ring1][P] | c15ccc(F)cc1F.N14CCC6CC1.CCS4(=O)=O.C36=O.N35 |
COC(=O)CCNC(=O)Cc1noc2c(C)c(C)c(N)cc12 | 1132900 | [C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][C][=N][O][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Branch1][C][N][C][=C][Ring1][N][Ring1][=Branch2] | c16noc2c(C)c(C)c(N)cc12.C3(=O)CC5.C4(=O)C6.CO3.N45 |
Cc1ccc(-c2nc(C(=O)Nc3cccn(C)c3=O)cs2)o1 | 1864532 | [C][C][=C][C][=C][Branch2][Ring1][N][C][=N][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][Branch1][C][C][C][Ring1][#Branch1][=O][=C][S][Ring1][S][O][Ring2][Ring1][Branch1] | c15cccn(C)c1=O.Cc1ccc7o1.c17nc6cs1.C46=O.N45 |
CCCOc1ccc(NC(=O)c2onc(C#N)c2N)cc1 | 1141729 | [C][C][C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][O][N][=C][Branch1][Ring1][C][#N][C][=Ring1][#Branch1][N][C][=C][Ring1][P] | c17onc(C#N)c1N.c15ccc6cc1.CCC4.C37=O.O45.N36 |
O=C(CCCc1cc(Cl)ccc1F)N1CCC(O)CC1 | 1583682 | [O][=C][Branch1][S][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1] | c13cc(Cl)ccc1F.N12CCC(O)CC1.O=C2CCC3 |
CCOC(=O)C1CCCCN1S(=O)(=O)c1ccc(F)cc1F | 453451 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | S4(=O)(=O)c1ccc(F)cc1F.C15CCCCN14.C25=O.CC3.O23 |
Cc1nc(CN2CCN(c3ccc4nncn4n3)C(C)C2)oc1C | 949815 | [C][C][N][=C][Branch2][Ring1][N][C][N][C][C][N][Branch1][=C][C][C][=C][C][=N][N][=C][N][Ring1][Branch1][N][=Ring1][=Branch2][C][Branch1][C][C][C][Ring1][S][O][C][=Ring2][Ring1][=Branch1][C] | c16ccc2nncn2n1.N15CCN6C(C)C1.Cc1nc7oc1C.C57 |
COc1ccc(C(=O)N2CCCC2c2nc(C3CC3)no2)cc1 | 1397153 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1] | c15ccc6cc1.N14CCCC17.c17nc8no1.C46=O.C18CC1.CO5 |
CCOC(=O)CCC#CCN1CCCCC1c1cccnc1 | 755776 | [C][C][O][C][=Branch1][C][=O][C][C][C][#C][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | C2(=O)CCC#CC4.N14CCCCC15.c15cccnc1.CC3.O23 |
CC(C)(C)OC(=O)N1CCC(n2cc(Cl)c3cccnc32)CC1 | 526328 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][P][N][C][=C][Branch1][C][Cl][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring1][S] | n17cc(Cl)c2cccnc21.N15CCC7CC1.CC6(C)C.C45=O.O46 |
CCCOC(=O)C(C)S(=O)(=O)c1ccc(C(C)=O)cc1 | 797427 | [C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2] | C2(=O)C(C)S(=O)(=O)c1ccc4cc1.CCC3.C4(C)=O.O23 |
NC(=O)C1(CNC(=O)Cc2cnn(-c3ccccc3)n2)CCOCC1 | 1868460 | [N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][C][C][O][C][C][Ring2][Ring1][=Branch1] | C168CCOCC1.c17cnn9n1.c19ccccc1.C4(=O)C7.NC6=O.C58.N45 |
CC(C)COc1ccccc1CNC(=O)C1CCCN1C(=O)C1CC1 | 1858232 | [C][C][Branch1][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Ring1] | c15ccccc19.C17CCCN13.CC(C)C4.C27=O.C38=O.C18CC1.O45.C69.N26 |
COc1ccc(OCCS(=O)(=O)c2nc3ccccc3[nH]2)cc1 | 30749 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1] | C4CS(=O)(=O)c1nc2ccccc2[nH]1.c15ccc6cc1.CO5.O46 |
COc1ccc(CC2Oc3cc(O)ccc3NC2=O)cc1OC | 846008 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][N][C][Ring1][O][=O][C][=C][Ring2][Ring1][Ring1][O][C] | C16Oc2cc(O)ccc2NC1=O.c14ccc7cc15.CO4.C67.O5C |
CC(Cn1cccn1)NS(=O)(=O)c1ccc2c(c1)OCCO2 | 600893 | [C][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | S4(=O)(=O)c1ccc2c(c1)OCCO2.n15cccn1.CC3C5.N34 |
Cc1cc(C)cc(NC(=O)c2cnn(-c3ccccc3)c2)c1 | 271853 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][=C][Ring2][Ring1][Branch1] | Cc1cc5cc(C)c1.c16cnn7c1.c17ccccc1.C46=O.N45 |
CC(=O)c1cc2ccc(OC(=O)C3CCCCC3)cc2oc1=O | 1645718 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][=C][O][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][O][C][Ring2][Ring1][Ring1][=O] | c17cc2ccc5cc2oc1=O.C16CCCCC1.CC7=O.C46=O.O45 |
Cc1c(NC(=O)Cc2ccc[nH]2)c(=O)n(-c2ccccc2)n1C | 1335521 | [C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Branch1][C] | Cc1c4c(=O)n6n1C.c16ccccc1.c15ccc[nH]1.C3(=O)C5.N34 |
CC1CC1C(=O)N1CCCN(C(=O)OC(C)(C)C)CC1 | 1014294 | [C][C][C][C][Ring1][Ring1][C][=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] | N13CCCN4CC1.CC1CC16.C5(C)(C)C.C36=O.C24=O.O25 |
COc1ccc(OC)c(COc2ccccc2C(N)=O)c1 | 151295 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][S][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][=C][Ring2][Ring1][Ring1] | c14ccc5c8c1.c16ccccc17.C7(N)=O.CO4.O5C.C38.O36 |
O=C(Nc1ccc(Cl)cn1)c1ccc(F)cc1 | 61671 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c13ccc(Cl)cn1.c14ccc(F)cc1.O=C24.N23 |
O=C(Nc1cccc(C#Cc2ccccc2)c1)C1CCCO1 | 242440 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][O][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][C][C][C][C][O][Ring1][Branch1] | c14cccc(C#Cc2ccccc2)c1.C15CCCO1.O=C35.N34 |
CCOc1ccc(C(=O)NCCc2cn(C)c3ncccc23)cc1 | 868245 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][=C][N][Branch1][C][C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | c19cn(C)c2ncccc12.c16ccc8cc1.C48=O.C7C9.CC5.O56.N47 |
CS(=O)(=O)N1CCN(C(=O)C2CCCCC2)CC1 | 551178 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=C] | N14CCN3CC1.C15CCCCC1.CS4(=O)=O.C35=O |
CN(C(=O)c1ccc(OCC(F)F)nc1)c1cccc2ncccc12 | 1319533 | [C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][F][F][N][=C][Ring1][O][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c16cccc2ncccc12.c17ccc5nc1.C4C(F)F.CN36.C37=O.O45 |
COc1cc2c(cc1F)C(c1ccncc1Cl)NCC2 | 1754404 | [C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][C][Branch1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][Cl][N][C][C][Ring1][S] | c13cc2c(cc1F)C(c1ccncc1Cl)NCC2.CO3 |
Cc1cnc(CN(CCO)Cc2ccccc2)cn1 | 949019 | [C][C][=C][N][=C][Branch1][P][C][N][Branch1][Ring2][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][C] | Cc1cnc6cn1.c17ccccc1.N345.C4CO.C36.C57 |
Oc1cccc(Cn2ccnc2Cc2ccncc2)c1 | 1254142 | [O][C][=C][C][=C][C][Branch2][Ring1][C][C][N][C][=C][N][=C][Ring1][Branch1][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | Oc1cccc5c1.n13ccnc14.c16ccncc1.C35.C46 |
COc1ccc2c(c1)OCC(Cc1ncccc1C(N)=O)C2 | 1473102 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][Branch1][#C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][C][Ring1][P] | c13ccc2c(c1)OCC6C2.c15ncccc14.C4(N)=O.CO3.C56 |
Nc1ccc2onc(CC(=O)Nc3cccnc3)c2c1 | 1140587 | [N][C][=C][C][=C][O][N][=C][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | Nc1ccc2onc6c2c1.c15cccnc1.C6C4=O.N45 |
CCC(C)n1ncc(C(=O)NCc2ncc[nH]2)c1C1CC1 | 1356398 | [C][C][C][Branch1][C][C][N][N][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=N][C][=C][NH1][Ring1][Branch1][=C][Ring1][=C][C][C][C][Ring1][Ring1] | n16ncc5c18.c17ncc[nH]1.CCC6C.C35=O.C18CC1.N34.C47 |
O=C(NCC1CCCCO1)c1c(F)cccc1F | 674393 | [O][=C][Branch1][O][N][C][C][C][C][C][C][O][Ring1][=Branch1][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | c14c(F)cccc1F.C15CCCCO1.O=C24.N23.C35 |
NC(=O)c1cccc(CNC(=O)Cc2cccc(C(F)(F)F)c2)c1 | 1803706 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][Ring2][Ring1][Branch1] | c15cccc6c1.c17cccc8c1.C3(=O)C7.C8(F)(F)F.NC5=O.C46.N34 |
Cc1ccc(C(=O)N2CC(C)C(=O)Nc3ccccc32)cc1 | 279423 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][C][=C][Ring2][Ring1][Branch1] | N14CC(C)C(=O)Nc2ccccc21.Cc1ccc5cc1.C45=O |
COc1nn(C)cc1C(=O)Nc1ccccc1SC | 186214 | [C][O][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C] | c13nn(C)cc15.c14ccccc16.C25=O.CO3.N24.S6C |
CCc1ncc2c(n1)CN(C(=O)CCN1Cc3ccccc3C1=O)C2 | 917558 | [C][C][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O][C][Ring2][Ring1][Ring2] | c16ncc2c(n1)CN4C2.N15Cc2ccccc2C1=O.C4(=O)CC5.CC6 |
O=C1OCCC1Sc1nc2ccccc2n1C(F)F | 1060257 | [O][=C][O][C][C][C][Ring1][Branch1][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][Branch1][C][F][F] | c14nc2ccccc2n13.O=C1OCCC15.C3(F)F.S45 |
O=C(NCc1ccccc1)N(Cc1cnc2ccccn12)C1CC1 | 1754056 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#C][C][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c18cnc2ccccn12.c19ccccc1.O=C34.N467.C17CC1.N35.C59.C68 |
CCOc1ncccc1C(=O)Nc1ccc2[nH]nc(C(N)=O)c2c1 | 1913097 | [C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][N][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][Branch2][=C][Ring1][N] | c16ccc2[nH]nc7c2c1.c15ncccc18.C38=O.C7(N)=O.CC4.O45.N36 |
Cc1n[nH]c(-c2ccccc2NC(=O)c2cn[nH]n2)n1 | 664155 | [C][C][=N][NH1][C][Branch2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=N][NH1][N][=Ring1][Branch1][=N][Ring2][Ring1][Ring1] | c16ccccc14.Cc1n[nH]c6n1.c15cn[nH]n1.C35=O.N34 |
O=C(NCCC(=O)N1CCCC1)Nc1ccccc1N1CCCC1 | 937369 | [O][=C][Branch1][#C][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1] | c16ccccc17.C5CC4=O.N14CCCC1.N17CCCC1.O=C23.N25.N36 |
CC(Oc1cccc(F)c1)C(=O)NCCCn1ncccc1=O | 364382 | [C][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][N][N][=C][C][=C][C][Ring1][=Branch1][=O] | c14cccc(F)c1.n16ncccc1=O.CC3C2=O.C5CC6.O34.N25 |
N#Cc1cc2c(=O)n(Cc3cc(-c4ccccc4)[nH]n3)ccc2[nH]c1=O | 916094 | [N][#C][C][=C][C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][N][=Ring1][O][C][=C][C][=Ring2][Ring1][Ring1][NH1][C][Ring2][Ring1][#Branch1][=O] | N#Cc1cc2c(=O)n5ccc2[nH]c1=O.c16cc7[nH]n1.c17ccccc1.C56 |
Cc1ccncc1NC(=O)N(C)CCCOc1ccccc1C | 1322700 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | Cc1ccncc17.c15ccccc1C.C6CC4.C23=O.N36C.N27.O45 |
CC(OC(=O)c1ccc(-c2ccccc2F)o1)C(N)=O | 345859 | [C][C][Branch2][Ring1][Branch2][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][Ring1][N][C][Branch1][C][N][=O] | c16ccccc1F.c15ccc6o1.CC4C(N)=O.C35=O.O34 |
N#Cc1c(-c2ccccc2)nc(N2CCOCC2)c(C#N)c1N | 1521021 | [N][#C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][Ring1][C][#N][=C][Ring2][Ring1][Ring2][N] | N#Cc1c4nc3c(C#N)c1N.c14ccccc1.N13CCOCC1 |
COc1ccc(NC(=O)c2cc3c(nc2N)CCC3)cc1 | 1141631 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][=C][Ring1][=Branch1][N][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1] | c17cc2c(nc1N)CCC2.c15ccc6cc1.C47=O.CO5.N46 |
Cc1cc(C)cc(OC(=O)Cn2c(=O)[nH]c3ccccc32)c1 | 1231020 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][Branch1] | n16c(=O)[nH]c2ccccc21.Cc1cc5cc(C)c1.C4(=O)C6.O45 |
Cc1cccc(Cn2c(=O)c3cccnc3n(-c3ccccc3)c2=O)c1 | 231325 | [C][C][=C][C][=C][C][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][=O][=C][Ring2][Ring1][=Branch2] | n14c(=O)c2cccnc2n6c1=O.Cc1cccc5c1.c16ccccc1.C45 |
COC(=O)CC(CCc1ccccc1)c1ccccc1 | 1083082 | [C][O][C][=Branch1][C][=O][C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | C2(=O)CC3CC4.c14ccccc1.c13ccccc1.CO2 |
Cc1cc(N)ccc1NC(=O)CCCOCC1CC1 | 317419 | [C][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][O][C][C][C][C][Ring1][Ring1] | Cc1cc(N)ccc15.C2(=O)CCC3.C16CC1.N25.O34.C46 |
O=C(CCNS(=O)(=O)c1ccccc1)NC1CC1 | 1615549 | [O][=C][Branch2][Ring1][Ring1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Ring1][Ring1] | S4(=O)(=O)c1ccccc1.O=C2CC3.C15CC1.N34.N25 |
CCOc1cc2c(cc1NC(=O)NC(C)CO)OC(C)C2 | 892991 | [C][C][O][C][=C][C][=C][Branch1][P][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][O][O][C][Branch1][C][C][C][Ring1][S] | c16cc2c(cc18)OC(C)C2.C7(C)CO.C34=O.CC5.O56.N38.N47 |
CC(=O)Nc1ccc(C)c(NC(=O)NCCO)c1 | 577923 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][#Branch2][N][C][=Branch1][C][=O][N][C][C][O][=C][Ring1][=C] | c16ccc(C)c7c1.CC2=O.C34=O.C5CO.N26.N37.N45 |
CCc1nnc(CN2CCN(CC3CC3)c3ccccc32)o1 | 1042829 | [C][C][C][=N][N][=C][Branch2][Ring1][Branch2][C][N][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][O][Ring2][Ring1][Ring2] | N14CCN5c2ccccc21.c16nnc7o1.C18CC1.CC6.C47.C58 |
COc1cc(Cl)c(C(=O)C2CCCOC2)cc1OC | 838643 | [C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][O][C][Ring1][=Branch1][C][=C][Ring1][#C][O][C] | c13cc(Cl)c6cc14.C15CCCOC1.C56=O.CO3.O4C |
O=C(Nc1ccc(F)cc1)C1CN(c2ncc(F)cn2)CCN1 | 1006985 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][N][Branch1][N][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][C][N][Ring1][=N] | c15ccc(F)cc1.C16CN4CCN1.c14ncc(F)cn1.O=C36.N35 |
COc1ccccc1C(=O)N(Cc1cccs1)Cc1cccn1C | 687492 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][=C][C][=C][N][Ring1][Branch1][C] | c13ccccc16.c18cccn1C.c17cccs1.C26=O.N245.CO3.C47.C58 |
CCc1nc(CNC(=O)NCc2cc(=O)[nH]c3ccccc23)cs1 | 1282056 | [C][C][C][=N][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=C][S][Ring2][Ring1][=Branch1] | c1%10cc(=O)[nH]c2ccccc12.c18nc9cs1.C45=O.CC8.C69.N46.N57.C7%10 |
CCN(C)C(=O)c1cccc(OCC(=O)NC(C)c2ccco2)c1 | 1124269 | [C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][C] | c19cccc6c1.c1%10ccco1.C5C4=O.N37C.C39=O.C8%10C.CC7.O56.N48 |
Cc1ccccc1C1CCCN1C(=O)NCc1cccnc1 | 1671597 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | Cc1ccccc16.C16CCCN12.c15cccnc1.C23=O.N34.C45 |
CC1CC1C(=O)OCC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl | 1773973 | [C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][Cl] | c15cc(S(C)(=O)=O)ccc1Cl.CC1CC16.C4C3=O.C26=O.O24.N35 |
O=C(NCC(O)c1ccc(F)cc1)c1cc(Cl)cc(Cl)c1 | 416609 | [O][=C][Branch2][Ring1][C][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2] | c14cc(Cl)cc(Cl)c1.c15ccc(F)cc1.C3C5O.O=C24.N23 |
CS(=O)(=O)Nc1ccc(NC(=O)c2cccnc2)cc1 | 212475 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][#C] | c15ccc6cc1.c17cccnc1.CS4(=O)=O.C37=O.N45.N36 |
CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)CCN3C(C)=O)CC1 | 398264 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][Branch1][C][C][=O][C][C][Ring2][Ring1][Ring2] | c19ccc2c(c1)CCN27.N15CCN6CC1.C45=O.C69=O.C7(C)=O.CC8.O48 |
COc1ccc(CCNC(=O)c2cc(C(N)=O)cn2C)cc1 | 1292438 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][N][Ring1][Branch2][C][C][=C][Ring2][Ring1][Ring2] | c14ccc8cc1.c16cc7cn1C.C8C5.C36=O.C7(N)=O.CO4.N35 |
Cc1nc(C)c(C(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)s1 | 1352675 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][N][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][Branch2][=C][Ring1][N][S][Ring2][Ring1][Branch1] | c15ccc2[nH]nc7c2c1.Cc1nc(C)c6s1.C46=O.C7(N)=O.N45 |
CNC(=O)C(C)Sc1ncc(-c2ccccc2)n1C1CC1 | 382147 | [C][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][C][Ring1][Ring1] | c16ncc7n15.c17ccccc1.C3(=O)C4C.C15CC1.CN3.S46 |
CCOC(=O)C1CCCN(C(=O)C2CCC(=O)N2)C1 | 459149 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][Ring1][=C] | C17CCCN4C1.C16CCC(=O)N1.C37=O.C46=O.CC5.O35 |
CCN(Cc1ccccn1)CC(O)c1ccccc1Br | 1463415 | [C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | c16ccccc1Br.c15ccccn1.C4C6O.N234.CC2.C35 |
CCCNC(=O)c1nn(C)c2ccc(C)cc2c1=O | 544736 | [C][C][C][N][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][N][=O] | c15nn(C)c2ccc(C)cc2c1=O.CCC4.C35=O.N34 |
CN(C)c1ccc(C(=O)OCC(=O)NC2CC2)cc1 | 69343 | [C][N][Branch1][C][C][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][S] | c16ccc8cc1.C5C4=O.CN6C.C38=O.C17CC1.O35.N47 |
COc1ccc(CCNC(=O)C2CC=CC2)cc1OC | 1165404 | [C][O][C][=C][C][=C][Branch1][#C][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1][C][=C][Ring1][S][O][C] | c14ccc8cc15.C17CC=CC1.C8C6.C37=O.CO4.N36.O5C |
Cc1ccccc1CC(C#N)C(=O)N1CCC(C)CC1 | 1672409 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1] | Cc1ccccc13.C3C(C#N)C2=O.N12CCC(C)CC1 |
CC(CC(O)c1ccco1)NC(=O)NCCc1cn2ccccc2n1 | 1459876 | [C][C][Branch1][=N][C][C][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2] | c18cn2ccccc2n1.CC5CC7O.c17ccco1.C34=O.C6C8.N35.N46 |
COc1ccc(Cl)c2c(=O)ccn(CCC#N)c12 | 863283 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][C][=Branch1][C][=O][C][=C][N][Branch1][Branch1][C][C][C][#N][C][Ring1][S][=Ring1][O] | c13ccc(Cl)c2c(=O)ccn4c12.C4CC#N.CO3 |
CC(C)(C)OC(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3 | 70871 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][C][=O][N][C][=Branch1][Branch2][=N][C][Ring1][#Branch1][=C][Ring1][O][C][C][C][Ring1][Branch2] | c18ccc2c(=O)n3c(nc2c1)CCC3.CC6(C)C.C4(=O)C7.C58=O.O46.O57 |
c1ccc(-c2noc(NCCCN3CCOCC3)n2)cc1 | 450366 | [C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][O][C][Branch1][=N][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | c1ccc7cc1.c17noc6n1.N15CCOCC1.C4CC5.N46 |
CN(CC(=O)N1CCCCC1)S(=O)(=O)c1ccccc1F | 1044390 | [C][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | S4(=O)(=O)c1ccccc1F.N12CCCCC1.C3C2=O.CN34 |
O=C(CCC(=O)Nc1cc(F)ccc1F)Nc1ccc(F)cc1 | 25627 | [O][=C][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14cc(F)ccc1F.O=C2CCC3=O.c15ccc(F)cc1.N34.N25 |
CCC(C)N(C)C(=O)Nc1ccc(F)c(NC(C)=O)c1 | 631883 | [C][C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][O] | c16ccc(F)c7c1.CCC5C.N25C.C23=O.C4(C)=O.N36.N47 |
Cc1nc(CNC(=O)Nc2ccc(-n3ccnn3)cc2)c(C)s1 | 1388554 | [C][C][=N][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O][=C][Branch1][C][C][S][Ring2][Ring1][=Branch1] | Cc1nc8c(C)s1.c17ccc9cc1.n19ccnn1.C45=O.C68.N46.N57 |
CC(Cn1cncn1)NC(=O)NCC(C)(C)c1ccc(F)cc1 | 1697391 | [C][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c17ccc(F)cc1.n16cncn1.C5C7(C)C.CC4C6.C23=O.N24.N35 |
CCOc1ccc(-c2ccc(C(N)=O)c(N)n2)c(OC)c1 | 1133448 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][N][=N][Ring1][#Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C] | c14ccc7c5c1.c17ccc6c(N)n1.C6(N)=O.CC3.O34.O5C |
Cc1nn(-c2ccccc2)c(C)c1CNc1ncccn1 | 1602663 | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][N][C][N][C][=N][C][=C][C][=N][Ring1][=Branch1] | Cc1nn6c(C)c15.c16ccccc1.c14ncccn1.C35.N34 |
CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(Cl)cc1 | 161791 | [C][C][N][Branch2][Ring1][Ring1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c17nc2ccccc2c(=O)[nH]1.c16ccc(Cl)cc1.N345.C36=O.CC4.C57 |
N#Cc1c(F)cccc1NC(=O)CCc1c[nH]c2ccccc12 | 1166426 | [N][#C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | N#Cc1c4cccc1F.c15c[nH]c2ccccc12.C3(=O)CC5.N34 |
Cc1nc2c(c(NC3CCNC3=O)n1)Cc1ccccc1OC2 | 1508736 | [C][C][=N][C][=C][Branch1][S][C][Branch1][#Branch2][N][C][C][C][N][C][Ring1][Branch1][=O][=N][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring2][Ring1][Ring2] | Cc1nc4c2c(n1)COc1ccccc1C2.C15CCNC1=O.N45 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.