SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1cc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cs1 | 252459 | [C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][Ring1][=C][=C][S][Ring2][Ring1][Branch1] | c15cccc(C)c1C.N14CCN5CC1.Cc1cc6cs1.C46=O |
Cn1c(C(=O)N2CCCC3(CCCO3)CC2)cc(=O)n(C)c1=O | 1568970 | [C][N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][#Branch1][C][C][C][O][Ring1][Branch1][C][C][Ring1][O][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring2][Ring1][Branch1][=O] | N14CCCC2(CCCO2)CC1.Cn1c5cc(=O)n(C)c1=O.C45=O |
NC(=O)CCCNC(=O)Cn1cccc(C(F)(F)F)c1=O | 578673 | [N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][=O] | n14cccc5c1=O.NC(=O)CCC3.C2(=O)C4.C5(F)(F)F.N23 |
COc1cccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3C)c1 | 291827 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1] | c16ccc2c(c1)CCC(=O)N2C.c15cccc7c1.C47=O.CO5.N46 |
CCN(CCc1ccncc1)C(=O)c1cccc(N)c1 | 326115 | [C][C][N][Branch1][O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1] | c15cccc(N)c1.c16ccncc1.N234.C4C6.C25=O.CC3 |
Cc1cnc(C(=O)Nc2ccccc2Cc2ccccc2)cn1 | 154439 | [C][C][=C][N][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][=Branch1] | Cc1cnc5cn1.c14ccccc16.c17ccccc1.C35=O.N34.C67 |
COc1cc(Cl)cc2cc(C(=O)N3CCCC(O)(CO)C3)oc12 | 1008289 | [C][O][C][=C][C][Branch1][C][Cl][=C][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][Branch1][Ring1][C][O][C][Ring1][=Branch2][O][C][Ring2][Ring1][Branch1][=Ring1][S] | c15cc(Cl)cc2cc6oc12.N14CCCC7(O)C1.C46=O.CO5.C7O |
CC(=O)N1CCCc2cc(NS(=O)(=O)c3ccc(C)cc3)ccc21 | 1597084 | [C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][P][Ring2][Ring1][Branch1] | N14CCCc2cc6ccc21.S5(=O)(=O)c1ccc(C)cc1.CC4=O.N56 |
Cc1ccc(OCCC(=O)OCC(=O)N2CCCC2)c(C)c1 | 1052214 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Branch1] | Cc1ccc7c(C)c1.C5CC3=O.N14CCCC1.C6C4=O.O57.O36 |
CCc1noc(COC2CCCN(C(=O)Cc3cccnc3)C2)n1 | 1083736 | [C][C][C][=N][O][C][Branch2][Ring1][#Branch2][C][O][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][#C][=N][Ring2][Ring1][=Branch1] | C16CCCN4C1.c17noc8n1.c19cccnc1.C4(=O)C9.CC7.C58.O56 |
Cc1cnn(CC(=O)Nc2ccc(Sc3nc(C)cs3)cc2)c1 | 1231683 | [C][C][C][=N][N][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][S][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][=C][Ring1][=N][C][=Ring2][Ring1][=Branch1] | c15ccc8cc1.Cc1cnn6c1.c17nc(C)cs1.C6C4=O.N45.S78 |
CCC(NS(=O)(=O)CC)c1ccc(Br)cc1 | 661013 | [C][C][C][Branch1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c14ccc(Br)cc1.S3(=O)(=O)CC.CCC24.N23 |
COc1ccc(C(=O)N(C2CCCC2)C2CC2)c(OC)c1OC | 1880319 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][C][C][Ring1][Ring1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][O][C] | c14ccc9c5c16.C17CCCC1.C39=O.N378.C18CC1.CO4.O5C.O6C |
CC(C)(C)C(=O)NCC(=O)Oc1ccc(NC(=O)C2CC2)cc1 | 728063 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N] | c16ccc8cc1.CC(C)(C)C4=O.C7C3=O.C59=O.C19CC1.N47.O36.N58 |
CCc1[nH]nc(NC(=O)Cc2cccc(C(=O)OC)c2)c1C | 1332159 | [C][C][C][NH1][N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][C][=Ring2][Ring1][Ring1][C] | c17[nH]nc5c1C.c18cccc6c1.C4(=O)C8.C36=O.CC7.N45.O3C |
C=CCNC(=O)c1ccc(NC(=O)c2csnn2)cc1 | 658682 | [C][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][S][N][=N][Ring1][Branch1][C][=C][Ring1][=C] | c18ccc6cc1.c17csnn1.C=CC5.C38=O.C47=O.N35.N46 |
CC1CCCC(N(C)C(=O)c2ccc(F)c(F)c2)C1 | 1070703 | [C][C][C][C][C][C][Branch2][Ring1][#Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring2][Ring1][C] | c15ccc(F)c(F)c1.CC1CCCC4C1.N34C.C35=O |
O=C(CSc1nc2sccc2c(=O)[nH]1)N1CCCCCC1 | 174817 | [O][=C][Branch2][Ring1][Ring1][C][S][C][=N][C][S][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][NH1][Ring1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1] | c15nc2sccc2c(=O)[nH]1.N13CCCCCC1.O=C3C4.S45 |
Cc1ccc(C(O)CCC(=O)N2CCCCC2)cc1N | 707707 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][Branch1][C][O][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][N] | Cc1ccc4cc1N.C4(O)CCC3=O.N13CCCCC1 |
CC1(C)C(=O)N(CCC(=O)NCc2cccnc2)c2ccccc21 | 783272 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][P][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | CC1(C)C(=O)N(CCC3=O)c2ccccc21.c15cccnc1.N34.C45 |
Cc1ccc2oc(=O)n(Cc3noc(C(=O)NC(C)C)n3)c2c1 | 866812 | [C][C][=C][C][=C][O][C][=Branch1][C][=O][N][Branch2][Ring1][Branch1][C][C][=N][O][C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][Ring1][O][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc2oc(=O)n7c2c1.c18noc6n1.C46=O.C5(C)C.C78.N45 |
CCc1onc(C)c1NC(=O)NC1CCCCC1CO | 1329118 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][O] | c16onc(C)c14.C15CCCCC17.C23=O.CC6.N24.N35.C7O |
Cc1nc2c(cnn2C(C)C)cc1C(=O)NCc1ccccc1CO | 1861436 | [C][C][=N][C][=C][Branch1][O][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O] | Cc1nc2c(cnn26)cc15.c17ccccc18.C6(C)C.C35=O.N34.C47.C8O |
Cc1nc2cccc(C(=O)NCC(O)c3ccccc3)c2o1 | 47632 | [C][C][=N][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C][O][Ring2][Ring1][Branch1] | Cc1nc2cccc6c2o1.c17ccccc1.C5C7O.C46=O.N45 |
O=C(Nc1ccccc1OC(F)F)C1CCN(C(=O)C2CC2)CC1 | 1687713 | [O][=C][Branch1][S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O] | c16ccccc15.C17CCN4CC1.O5C(F)F.O=C37.C48=O.C18CC1.N36 |
CC(=O)Nc1ccc(Cl)cc1NC(=O)CCOC(C)C | 818200 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][O][C][Branch1][C][C][C] | c16ccc(Cl)cc17.C3(=O)CC4.CC2=O.C5(C)C.N26.N37.O45 |
CCCC(=O)N1CCCC1C(=O)Oc1ccc(NC(C)=O)cc1 | 751348 | [C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2] | c15ccc6cc1.N13CCCC17.CCCC3=O.C27=O.C4(C)=O.O25.N46 |
Cc1n[nH]c(C2CN(CCCS(N)(=O)=O)CCO2)n1 | 1105613 | [C][C][=N][NH1][C][Branch2][Ring1][=Branch1][C][C][N][Branch1][N][C][C][C][S][Branch1][C][N][=Branch1][C][=O][=O][C][C][O][Ring1][=N][=N][Ring2][Ring1][C] | C14CN3CCO1.C3CCS(N)(=O)=O.Cc1n[nH]c4n1 |
O=C1CSc2ccc(C(=O)N3CCCc4ccccc43)cc2N1 | 76123 | [O][=C][C][S][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][C][N][Ring2][Ring1][=Branch1] | O=C1CSc2ccc6cc2N1.N15CCCc2ccccc21.C56=O |
CCOc1ccc(C2NC(=O)c3[nH]nc(C)c32)cc1 | 250591 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][NH1][N][=C][Branch1][C][C][C][=Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring1][S] | c15ccc(C2NC(=O)c3[nH]nc(C)c32)cc1.CC4.O45 |
O=S(=O)(NCCOCC(F)(F)F)c1ccccc1F | 959613 | [O][=S][=Branch1][C][=O][Branch1][=C][N][C][C][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | O=S5(=O)c1ccccc1F.C3C(F)(F)F.C4C2.N45.O23 |
CN(CC(=O)N1CCNCC1)C(=O)c1cncc(Br)c1 | 501216 | [C][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c15cncc(Br)c1.N12CCNCC1.C4C2=O.CN34.C35=O |
O=C(Cn1nc2c(cc1=O)CCCC2)Nc1nncs1 | 1676988 | [O][=C][Branch2][Ring1][Ring1][C][N][N][=C][C][=Branch1][=Branch1][=C][C][Ring1][=Branch1][=O][C][C][C][C][Ring1][=Branch2][N][C][=N][N][=C][S][Ring1][Branch1] | n15nc2c(cc1=O)CCCC2.c14nncs1.O=C3C5.N34 |
CS(=O)(=O)NCCNC(=O)CNC(=O)c1ccsc1 | 663466 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1] | c18ccsc1.CS7(=O)=O.C2(=O)C6.C4C5.C38=O.N47.N25.N36 |
CCN(C(=O)CCc1nc(-c2ccncc2)no1)C(C)C(C)C | 907286 | [C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][Branch1][C][C][C][Branch1][C][C][C] | c16nc7no1.c17ccncc1.C3(=O)CC6.C5(C)C(C)C.N345.CC4 |
Cc1oc(C(=O)N(C)C2CCC(C)CC2)cc1S(N)(=O)=O | 1313818 | [C][C][O][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][=Ring1][S][S][Branch1][C][N][=Branch1][C][=O][=O] | Cc1oc5cc1S(N)(=O)=O.C14CCC(C)CC1.C35=O.N34C |
Cc1csc(=O)n1CC(=O)Nc1ccc(C#N)c(Cl)c1 | 1779832 | [C][C][=C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][Cl][=C][Ring1][=Branch2] | c13ccc(C#N)c(Cl)c1.Cc1csc(=O)n14.C4C2=O.N23 |
O=S(=O)(NC1CCCCC1O)c1ccc(O)cc1 | 729683 | [O][=S][=Branch1][C][=O][Branch1][O][N][C][C][C][C][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | O=S2(=O)c1ccc(O)cc1.C13CCCCC1O.N23 |
CCOc1ccc(-c2cc(C(=O)OC)no2)cc1N | 1258734 | [C][C][O][C][=C][C][=C][Branch1][S][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=N][O][Ring1][=Branch2][C][=C][Ring1][#C][N] | c15ccc7cc1N.c17cc6no1.C36=O.CC4.O45.O3C |
Cc1cc(C(=O)Cn2cccc(C)c2=O)c(C)s1 | 849846 | [C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][C][C][C][Ring1][#Branch1][=O][=C][Branch1][C][C][S][Ring1][P] | n14cccc(C)c1=O.Cc1cc3c(C)s1.C3(=O)C4 |
Cc1cc(C)n(CC(C)CNC(=O)N2CCCC(O)C2)n1 | 1829743 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][C][Ring1][#Branch1][N][=Ring2][Ring1][Ring2] | Cc1cc(C)n6n1.N14CCCC(O)C1.C6C(C)C5.C34=O.N35 |
CCCN(Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCC(=O)N2 | 1565322 | [C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Ring1][Branch2] | c17ccc2c(c1)OCC(=O)N2.c18ccccc1.CCC5.N356.C34=O.C68.N47 |
CSc1nccn1-c1cccc(C(=O)Nc2nc(C)no2)c1 | 775944 | [C][S][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][=C][Ring1][#C] | c16cccc5c1.c17nccn16.c14nc(C)no1.C35=O.CS7.N34 |
O=C(NCCc1coc(-c2ccc(F)cc2)n1)c1ccc(=O)[nH]c1 | 937663 | [O][=C][Branch2][Ring1][Branch2][N][C][C][C][=C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][N][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1] | c17ccc(F)cc1.c15ccc(=O)[nH]c1.c16coc7n1.O=C35.C4C6.N34 |
COC1CCN(c2cnn(C(C)(C)C)c(=O)c2Cl)CC1 | 858187 | [C][O][C][C][C][N][Branch2][Ring1][#Branch1][C][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=Ring1][O][Cl][C][C][Ring2][Ring1][C] | c14cnn5c(=O)c1Cl.C13CCN4CC1.C5(C)(C)C.CO3 |
CCc1ccc(C(=O)Nc2cc(S(C)(=O)=O)ccc2C)o1 | 376470 | [C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][C][O][Ring2][Ring1][Ring1] | c14cc(S(C)(=O)=O)ccc1C.c16ccc5o1.C35=O.CC6.N34 |
O=C(CCc1ncc(-c2ccc(F)cc2F)o1)Nc1c[nH]ccc1=O | 639160 | [O][=C][Branch2][Ring1][Branch2][C][C][C][=N][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][O][Ring1][=N][N][C][=C][NH1][C][=C][C][Ring1][=Branch1][=O] | c16ccc(F)cc1F.c14c[nH]ccc1=O.c15ncc6o1.O=C3CC5.N34 |
Cc1ccc(NC(=O)Nc2nnc(SCC(N)=O)s2)cc1 | 99535 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][S][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | Cc1ccc7cc1.c16nnc8s1.C5C(N)=O.C34=O.N37.N46.S58 |
Cc1ccc(F)c2c1CCCN2CC(=O)NC1CCOCC1 | 926593 | [C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][N][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][O][C][C][Ring1][=Branch1] | Cc1ccc(F)c2c1CCCN24.C15CCOCC1.C4C3=O.N35 |
NC(=O)CN1CCN(C(=O)Nc2ccc(Cl)cc2)CC1 | 1635905 | [N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][S] | N15CCN3CC1.c16ccc(Cl)cc1.NC(=O)C5.C34=O.N46 |
Cc1cc(C)n(CC(=O)NC2CCCCNC2=O)n1 | 532661 | [C][C][C][=C][Branch1][C][C][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][C][C][N][C][Ring1][#Branch1][=O][N][=Ring2][Ring1][C] | C14CCCCNC1=O.Cc1cc(C)n5n1.C5C3=O.N34 |
CC(=O)Nc1cc(NC(=O)NCc2ccccc2F)ccc1C | 650687 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][C][=C][Ring2][Ring1][C][C] | c17cc8ccc1C.c19ccccc1F.CC3=O.C45=O.N37.N48.N56.C69 |
CCNC(=O)N1CCc2nc(NC(=O)OCC)sc2C1 | 1080949 | [C][C][N][C][=Branch1][C][=O][N][C][C][C][N][=C][Branch1][=Branch2][N][C][=Branch1][C][=O][O][C][C][S][C][=Ring1][O][C][Ring1][#C] | N15CCc2nc9sc2C1.C45=O.C36=O.CC8.N48.N69.O37.C7C |
CC(C)(C)CC1CCCN1C(=O)Nc1ccc(C(N)=O)cc1 | 795925 | [C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2] | c14ccc5cc1.C16CCCN12.CC(C)(C)C6.C23=O.C5(N)=O.N34 |
Cc1ccnc(C2CCN(S(=O)(=O)c3cn(C)cn3)CC2)n1 | 1027089 | [C][C][=C][C][=N][C][Branch2][Ring1][=N][C][C][C][N][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=N][Ring1][=Branch1][C][C][Ring1][#C][=N][Ring2][Ring1][Branch1] | S4(=O)(=O)c1cn(C)cn1.Cc1ccnc5n1.C15CCN4CC1 |
CCOC(=O)C(C)NC(=O)c1ccc(C(C)(C)C)cc1 | 399495 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | c16ccc7cc1.C2(=O)C5C.C7(C)(C)C.C36=O.CC4.O24.N35 |
Cc1nc(CC(=O)N(Cc2ccccc2)c2ccccn2)cs1 | 925820 | [C][C][=N][C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][S][Ring2][Ring1][=Branch1] | Cc1nc6cs1.c17ccccc1.c15ccccn1.C6C3=O.N345.C47 |
Cc1ccsc1C(=O)Nc1cccn2nc(C3CCC3)nc12 | 875080 | [C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][=C][Ring1][=N][Ring1][=Branch2] | c15cccn2nc7nc12.Cc1ccsc16.C17CCC1.C46=O.N45 |
CC(C)COCCCC(=O)Nc1cc(Cl)ccc1N | 302068 | [C][C][Branch1][C][C][C][O][C][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N] | c15cc(Cl)ccc1N.C4CCC2=O.CC(C)C3.O34.N25 |
COc1ccc(F)cc1NC(=O)C1CC(=O)N(Cc2ccccn2)C1 | 1447826 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=N] | c14ccc(F)cc15.C16CC(=O)N7C1.c18ccccn1.C36=O.CO4.N35.C78 |
O=c1c(OCc2cccc(F)c2)cccn1CCCO | 793575 | [O][=C][C][Branch1][=C][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][C][=C][N][Ring1][#C][C][C][C][O] | O=c1c4cccn15.c16cccc(F)c1.C5CCO.O34.C36 |
Cc1cc(C)cc(NC(=O)NCc2ccc(-n3ccnc3)c(F)c2)c1 | 1685806 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][Branch1][C][F][=C][Ring1][N][=C][Ring2][Ring1][Branch2] | Cc1cc7cc(C)c1.c18ccc9c(F)c1.n19ccnc1.C45=O.N47.N56.C68 |
CC(C)Oc1ccccc1NC(=O)CCn1c(=O)oc2ccccc21 | 16193 | [C][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | n17c(=O)oc2ccccc21.c15ccccc16.C3(=O)CC7.CC4C.O45.N36 |
CCOC(=O)CNC(=O)N1CC(CC)Oc2ccc(C)cc21 | 144374 | [C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][Branch1][Ring1][C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Ring1][=N] | N15CC8Oc2ccc(C)cc21.C3(=O)C7.C45=O.CC6.O36.N47.C8C |
CCC(=O)Nc1ccc(Nc2nc3ccccc3n3nnnc23)cc1 | 90944 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=N][N][=C][Ring1][=N][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2] | c15nc2ccccc2n2nnnc12.c16ccc7cc1.CCC4=O.N46.N57 |
COC(=O)c1cc(CCN2CCOCC2)nn1-c1ccccc1 | 1259601 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][=N][N][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cc6nn17.N14CCOCC1.c17ccccc1.C35=O.C6C4.CO3 |
CCNC(=O)c1ccc(CNC(=O)N(C)Cc2ccccn2)cc1 | 785310 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c19ccc%11cc1.c1%10ccccn1.C39=O.C45=O.N58C.CC6.N36.C7%11.N47.C8%10 |
CC(=O)N1CCC2(CC1)N=C(C)C(c1ccccc1)=N2 | 376285 | [C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][=C][Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=C] | N13CCC2(CC1)N=C(C)C(c1ccccc1)=N2.CC3=O |
c1nc(C2CCCC2)sc1CN1CCC2OCCCC2C1 | 1444414 | [C][N][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][S][C][=Ring1][#Branch2][C][N][C][C][C][O][C][C][C][C][Ring1][=Branch1][C][Ring1][#Branch2] | N13CCC2OCCCC2C1.c1nc5sc14.C15CCCC1.C34 |
Cn1nc(COc2cncnc2)c2c1CCN(C(=O)c1c[nH]cn1)C2 | 1497004 | [C][N][N][=C][Branch1][O][C][O][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][NH1][C][=N][Ring1][Branch1][C][Ring1][=N] | Cn1nc7c2c1CCN3C2.c15cncnc1.c16c[nH]cn1.C36=O.C47.O45 |
CCC1COCCN1c1ccc(N)c2cccnc12 | 475255 | [C][C][C][C][O][C][C][N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][N][C][=C][C][=C][N][=C][Ring1][O][Ring1][=Branch1] | c13ccc(N)c2cccnc12.C14COCCN13.CC4 |
O=C(c1ccccc1N1CCCCC1)N1CCCC(c2ccn[nH]2)C1 | 1017714 | [O][=C][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][C][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][C][Ring1][O] | c15ccccc14.N13CCCC6C1.N14CCCCC1.c16ccn[nH]1.O=C35 |
COC(=O)c1cccc(CCNC(=O)Cn2ccnc2)c1 | 1434175 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][S][C][C][N][C][=Branch1][C][=O][C][N][C][=C][N][=C][Ring1][Branch1][=C][Ring1][P] | c16cccc8c1.n17ccnc1.C4(=O)C7.C36=O.C8C5.CO3.N45 |
CCOc1cc(F)ccc1NS(=O)(=O)c1ccccc1OC | 761777 | [C][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | S5(=O)(=O)c1ccccc14.c13cc(F)ccc16.CC2.O23.N56.O4C |
CC(C)n1nnnc1-c1cccc(C(=O)N2CCCC2)c1 | 543043 | [C][C][Branch1][C][C][N][N][=N][N][=C][Ring1][Branch1][C][=C][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=N] | c16cccc4c1.n15nnnc16.N13CCCC1.CC5C.C34=O |
COC(C)(C)CC(C)NC(=O)c1ccnc(OC2CCC2)c1 | 1913574 | [C][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O] | C4(C)(C)CC7C.c18ccnc5c1.C16CCC1.C38=O.CO4.N37.O56 |
COc1ncccc1C(=O)N1CCOC(c2ccccc2Cl)C1 | 982114 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][=N] | c14ncccc15.N13CCOC6C1.c16ccccc1Cl.C35=O.CO4 |
Cc1ccccc1CC(=O)N1CCCc2c(cnn2C)C1 | 301447 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][=C][Branch1][#Branch1][C][=N][N][Ring1][Branch1][C][C][Ring1][O] | N13CCCc2c(cnn2C)C1.Cc1ccccc14.C4C3=O |
Cc1cc(C)cc(N2CCN(C(=O)C3CCOC3)CC2=O)c1 | 913367 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][#Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][O][C][Ring1][Branch1][C][C][Ring1][=N][=O][=C][Ring2][Ring1][Branch1] | Cc1cc6cc(C)c1.N16CCN4CC1=O.C15CCOC1.C45=O |
CCn1ncc(Cl)c1C(=O)N1CCCC1c1cccs1 | 282429 | [C][C][N][N][=C][C][Branch1][C][Cl][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1] | n14ncc(Cl)c13.N12CCCC15.c15cccs1.C23=O.CC4 |
O=C1CCc2cc(S(=O)(=O)NCC(=O)N3CCCC3)ccc2N1 | 263939 | [O][=C][C][C][C][=C][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring2][Ring1][C][N][Ring2][Ring1][=Branch1] | O=C1CCc2cc(S6(=O)=O)ccc2N1.N14CCCC1.C5C4=O.N56 |
O=C(Cc1cc2ccccc2[nH]c1=O)N1CCOC2CCCC21 | 768841 | [O][=C][Branch1][P][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][#Branch2][=O][N][C][C][O][C][C][C][C][C][Ring1][Branch1][Ring1][=Branch2] | c14cc2ccccc2[nH]c1=O.N13CCOC2CCCC21.O=C3C4 |
CC(C)(C)c1ccccc1NC(=O)NCc1ccncc1 | 582980 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | c16ccccc15.c17ccncc1.CC6(C)C.C23=O.N25.N34.C47 |
COc1cccc(COCC(=O)N2CCC(CC(N)=O)CC2)c1 | 686208 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][Ring1][#Branch2][=C][Ring2][Ring1][Branch1] | c16cccc8c1.N13CCC7CC1.C5C3=O.C7C(N)=O.CO6.C48.O45 |
Cc1cccc2sc(NC(=O)CCC3CCCO3)nc12 | 1831870 | [C][C][=C][C][=C][C][S][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][C][C][O][Ring1][Branch1][=N][C][Ring2][Ring1][Ring1][=Ring1][#C] | Cc1cccc2sc5nc12.C4(=O)CC6.C16CCCO1.N45 |
CC(C1CC1)N(C)C(=O)c1cc(F)cc2[nH]cnc12 | 1235551 | [C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][NH1][C][=N][C][Ring1][#Branch2][=Ring1][Branch1] | c15cc(F)cc2[nH]cnc12.CC46.C16CC1.N34C.C35=O |
COc1cccc(-c2nnc(NC(=O)C3CCCCC3)o2)c1 | 1775078 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=N][N][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][O][Ring1][=C][=C][Ring2][Ring1][Ring2] | c15cccc8c1.c18nnc6o1.C17CCCCC1.C47=O.CO5.N46 |
O=C(NCCNC(=O)C1CCC1)c1nc2c(F)cccc2s1 | 1169587 | [O][=C][Branch1][#C][N][C][C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2] | c17nc2c(F)cccc2s1.C18CCC1.O=C37.C5C6.C48=O.N35.N46 |
Cc1cc(C)c(NC(=O)CNc2cccc(F)c2C#N)c(C)c1 | 261979 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][#N][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | Cc1cc(C)c5c(C)c1.c16cccc(F)c1C#N.C3(=O)C4.N35.N46 |
O=C(c1ccccn1)N1CCn2c(Cn3cccn3)cnc2C1 | 1493233 | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][N][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][=C][N][=C][Ring1][O][C][Ring1][#C] | N14CCn2c7cnc2C1.c15ccccn1.n16cccn1.O=C45.C67 |
Cc1oncc1C(=O)Nc1ccc(CC(=O)NCC(F)(F)F)cc1 | 1926289 | [C][C][O][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#C] | c15ccc7cc1.Cc1oncc16.C4C(F)(F)F.C7C3=O.C26=O.N25.N34 |
O=C(CCCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccco1 | 1767792 | [O][=C][Branch2][Ring1][#Branch1][C][C][C][C][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | n15c(=O)[nH]c2ccccc2c1=O.O=C3CCCC5.c16ccco1.N34.C46 |
CCn1ccc(C(=O)NCc2cccc(C(F)(F)F)c2)n1 | 401806 | [C][C][N][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][Ring1][#Branch2][=N][Ring2][Ring1][Ring1] | c17cccc8c1.n16ccc5n1.C8(F)(F)F.C35=O.CC6.N34.C47 |
COc1ccc2c(c1)OC(O)(C(F)(F)F)CC2=O | 12469 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][N][=O] | c13ccc2c(c1)OC4(O)CC2=O.C4(F)(F)F.CO3 |
CC1(C)CCC(CNC(=O)CCOCC2CCCO2)CC1 | 1323494 | [C][C][Branch1][C][C][C][C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][O][C][C][C][C][C][O][Ring1][Branch1][C][C][Ring2][Ring1][Ring2] | CC1(C)CCC8CC1.C3(=O)CC4.C17CCCO1.C68.N36.O45.C57 |
CCNC(=O)CNC(=O)Nc1cccc(F)c1F | 883203 | [C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F] | c17cccc(F)c1F.C2(=O)C6.C34=O.CC5.N25.N36.N47 |
CCCC(=O)Nc1cccc(NC(=O)c2cnn(CC)c2)c1 | 1070447 | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][Ring1][C][C][C][=Ring1][#Branch1][=C][Ring1][S] | c15cccc6c1.c17cnn8c1.CCCC3=O.C47=O.N35.N46.C8C |
CCNC(=O)c1ccc(CSc2ncn[nH]2)cc1 | 1651860 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][S][C][=N][C][=N][NH1][Ring1][Branch1][C][=C][Ring1][=N] | c16ccc7cc1.c18ncn[nH]1.C36=O.CC4.N34.C57.S58 |
CCCOCC1CCN(C(=O)Cn2c(C)cc(=O)c3ccccc32)C1 | 1473179 | [C][C][C][O][C][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][C][Ring2][Ring1][Ring2] | n17c(C)cc(=O)c2ccccc21.C18CCN4C1.C4(=O)C7.CCC5.O56.C68 |
Cc1cccc(NC(=O)c2ccn(COc3ccccc3Cl)n2)n1 | 63199 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=Ring1][=C][=N][Ring2][Ring1][#Branch1] | Cc1cccc6n1.c15ccccc1Cl.c17ccn8n1.C47=O.C8O5.N46 |
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