SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COC(=O)c1ccccc1Nc1ncccc1C#N | 552125 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N] | c13ncccc1C#N.c15ccccc14.C25=O.CO2.N34 |
Cc1nc2c(c(C)nn2C)c(C)c1CCC(=O)NCc1cccnc1 | 1776289 | [C][C][=N][C][=C][Branch1][#Branch2][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][C][Branch1][C][C][=C][Ring1][N][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | Cc1nc2c(c(C)nn2C)c(C)c15.c16cccnc1.C5CC3=O.N34.C46 |
COc1ccccc1C1CCCN1C(=O)c1cnn2c1CCCC2 | 1007227 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=N][N][C][=Ring1][Branch1][C][C][C][C][Ring1][=Branch1] | c15cnn2c1CCCC2.c14ccccc16.C16CCCN13.C35=O.CO4 |
O=C(Nc1ncccc1O)Nc1cccc2ccccc12 | 287618 | [O][=C][Branch1][O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][O][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c16cccc2ccccc12.c15ncccc1O.O=C34.N35.N46 |
NC(=O)c1ccccc1OCc1nnc(-c2cc3ccccn3n2)o1 | 538448 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=N][N][=C][Branch1][=C][C][C][=C][C][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][O][Ring1][=C] | c18cc2ccccn2n1.c16ccccc15.c17nnc8o1.NC6=O.O45.C47 |
CC(C)C(C(=O)N(Cc1ccccc1)C1CC1)N1CCCC1=O | 1116701 | [C][C][Branch1][C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][N][C][C][C][C][Ring1][Branch1][=O] | CC(C)C5C2=O.c16ccccc1.N15CCCC1=O.N234.C14CC1.C36 |
Cc1ccc2ncnc(NCc3ccc(S(N)(=O)=O)cc3)c2c1 | 430604 | [C][C][=C][C][=C][N][=C][N][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc2ncnc5c2c1.c16ccc(S(N)(=O)=O)cc1.N45.C46 |
CCC(=O)Nc1ccc(O)c(C(=O)N(C)CCO)c1 | 1546583 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][=C][Ring1][=C] | c15ccc(O)c6c1.CCC2=O.C36=O.N34C.C4CO.N25 |
CN(C)c1ccc(C(=O)NC(c2ccc(F)cc2)C2CCCO2)cn1 | 1844183 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][O][Ring1][Branch1][C][=N][Ring2][Ring1][=Branch1] | c15ccc6cn1.c18ccc(F)cc1.C17CCCO1.CN5C.C36=O.C478.N34 |
Cc1n[nH]c(C)c1N1CCN(C(=O)c2cn(C)nn2)CC1 | 777086 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=N][Ring1][=Branch1][C][C][Ring1][=C] | Cc1n[nH]c(C)c14.N14CCN3CC1.c15cn(C)nn1.C35=O |
CC(=O)N1CCN(C(C)C(=O)NCCc2ccccc2C)CC1 | 566588 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring2][Ring1][Ring2] | N13CCN5CC1.c17ccccc1C.C5(C)C4=O.CC3=O.C6C7.N46 |
Cc1ccc(C2CN(Cc3ccc(C(=O)N(C)C)[nH]3)CCO2)c(C)c1 | 1445817 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][NH1][Ring1][#Branch2][C][C][O][Ring1][P][C][Branch1][C][C][=C][Ring2][Ring1][Branch2] | Cc1ccc8c(C)c1.C18CN5CCO1.c17ccc6[nH]1.C46=O.N4(C)C.C57 |
CC1CN(C(=O)C2CC(=O)N(Cc3ccccn3)C2)c2ccccc21 | 826702 | [C][C][C][N][Branch2][Ring1][#Branch2][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][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2] | CC1CN4c2ccccc21.C15CC(=O)N6C1.c17ccccn1.C45=O.C67 |
COc1cc(OC)cc(OCCC(=O)N2CCC(=O)CC2)c1 | 1809239 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][Ring1][O][C][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2] | c15cc6cc7c1.N13CCC(=O)CC1.C4CC3=O.CO5.O6C.O47 |
COC(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O | 23463 | [C][O][C][=Branch1][C][=O][C][N][Branch1][=N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][S][Branch1][C][C][=Branch1][C][=O][=O] | c15cc(C)ccc1C.C2(=O)C3.S4(C)(=O)=O.N345.CO2 |
O=C(Nc1ccn(-c2ncccc2Cl)n1)N(C1CCCC1)C1CC1 | 1911677 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=C][N][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl][N][=Ring1][N][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][C][C][Ring1][Ring1] | c18ncccc1Cl.c15ccn8n1.C16CCCC1.O=C34.N467.C17CC1.N35 |
O=C(NCc1csc(C2CC2)n1)N1CCc2ccccc2C1CO | 1360733 | [O][=C][Branch1][P][N][C][C][=C][S][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][O] | N14CCc2ccccc2C1CO.c16csc7n1.O=C34.C17CC1.N35.C56 |
CCC1CN(C(=O)COc2cccc(C(=O)NC)c2)CCO1 | 798989 | [C][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][=C][Ring1][#Branch2][C][C][O][Ring2][Ring1][Ring2] | C18CN3CCO1.c16cccc7c1.C3(=O)C5.C47=O.CC8.O56.N4C |
O=C(c1ccccc1)c1nc2c(n1O)CCCCC2 | 1762175 | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][Branch1][Branch1][N][Ring1][Branch1][O][C][C][C][C][C][Ring1][=Branch2] | c13nc2c(n1O)CCCCC2.c14ccccc1.O=C34 |
CCOC(=O)c1cc(C(=O)OCC)c(C)nc1C | 1584891 | [C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][=C][Branch1][C][C][N][=C][Ring1][N][C] | c16cc7c(C)nc1C.C26=O.C37=O.CC4.O24.O35.C5C |
CC(NC(=O)Nc1ccn(C)n1)c1cccc2ccccc12 | 1192915 | [C][C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c17cccc2ccccc12.c16ccn(C)n1.CC57.C34=O.N35.N46 |
O=C(c1ccc2[nH]cnc2c1)N1CCC(c2nnc3n2CCC3)CC1 | 1845703 | [O][=C][Branch1][=C][C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][N][C][C][C][Branch1][=N][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][C][C][Ring1][=C] | c15ccc2[nH]cnc2c1.c16nnc2n1CCC2.N14CCC6CC1.O=C45 |
Cc1ncsc1C(=O)c1cc(S(C)(=O)=O)co1 | 1532938 | [C][C][N][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][O][Ring1][=Branch2] | c13cc(S(C)(=O)=O)co1.Cc1ncsc12.C23=O |
Cc1ccc(-c2nc(C)c(C(=O)N(C)C)s2)o1 | 1807752 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][C][Branch1][C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][S][Ring1][O][O][Ring1][S] | c15nc(C)c4s1.Cc1ccc5o1.C34=O.N3(C)C |
Cc1cc(NS(=O)(=O)c2ccccc2C(F)(F)F)n(C)n1 | 809643 | [C][C][C][=C][Branch2][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][Branch1][C][C][N][=Ring2][Ring1][Ring2] | S3(=O)(=O)c1ccccc15.Cc1cc4n(C)n1.C5(F)(F)F.N34 |
CCCC(=O)Nc1cc(N(CC)CC)c(N)cc1Cl | 782315 | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Branch2][N][Branch1][Ring1][C][C][C][C][=C][Branch1][C][N][C][=C][Ring1][N][Cl] | c15cc6c(N)cc1Cl.CCCC2=O.N346.N25.C3C.C4C |
COCCOCCC(=O)Nc1ccc(C)c2cn[nH]c12 | 698378 | [C][O][C][C][O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][C][=N][NH1][C][Ring1][#Branch2][=Ring1][Branch1] | c17ccc(C)c2cn[nH]c12.C6CC3=O.C4C5.CO4.O56.N37 |
Cc1ccc(S(=O)(=O)Nc2cnc3c(cnn3C(C)C)c2)cc1 | 424462 | [C][C][=C][C][=C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][N][=C][C][Branch1][O][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C][=C][Ring1][N][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc(S4(=O)=O)cc1.c15cnc2c(cnn26)c1.C6(C)C.N45 |
Cc1cc(Cl)ccc1OC(C)C(=O)Nc1c(C)n[nH]c1C | 481528 | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C] | Cc1cc(Cl)ccc14.c15c(C)n[nH]c1C.C3(C)C2=O.O34.N25 |
COCCOc1cccc(CN2CC(C)OC(c3ccccc3)C2)c1 | 1431527 | [C][O][C][C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][C][Branch1][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=C][Ring2][Ring1][Ring2] | N17CC9OC(C)C1.c16cccc8c1.c19ccccc1.C4C5.CO4.O56.C78 |
O=C(NCc1cccnc1)c1cc2ccccc2o1 | 94015 | [O][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c15cc2ccccc2o1.c16cccnc1.O=C35.N34.C46 |
CC(=O)c1ccc2[nH]c(CCc3ccccc3)nc2c1 | 975021 | [C][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring1][=N][=C][Ring1][P] | c14ccc2[nH]c5nc2c1.c16ccccc1.CC4=O.C5C6 |
CN1CC(C(=O)N2CCc3sccc3C2)CC1=O | 530944 | [C][N][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][C][C][Ring1][S][=O] | N14CCc2sccc2C1.CN1CC5CC1=O.C45=O |
CNC(=O)NCC(=O)Nc1cc(F)c(OC)c(F)c1 | 1375656 | [C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][Branch1][Ring1][O][C][C][Branch1][C][F][=C][Ring1][#Branch2] | c17cc(F)c5c(F)c1.C6C4=O.C23=O.CN2.N36.N47.O5C |
CCCn1c(C)nnc1SCC(=O)NCC1CCCO1 | 553431 | [C][C][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1] | n15c7nnc1C.C16CCCO1.C4C2=O.CCC5.S47.N23.C36 |
O=C(c1cc(C(=O)N2CCCC2c2ccsc2)c[nH]1)N1CCCC1 | 604291 | [O][=C][Branch2][Ring1][=N][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][=C][S][C][=Ring1][Branch1][=C][NH1][Ring1][P][N][C][C][C][C][Ring1][Branch1] | c15cc6c[nH]1.N14CCCC17.c17ccsc1.N13CCCC1.O=C35.C46=O |
CCCS(=O)(=O)NCC(=O)c1ccc(C(C)C)cc1 | 709085 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2] | c14ccc5cc1.CCCS3(=O)=O.C2C4=O.C5(C)C.N23 |
CC(=O)NC(C(=O)N(C)c1ccc(F)c(F)c1)C1CCCC1 | 769072 | [C][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][C][C][C][C][Ring1][Branch1] | c15ccc(F)c(F)c1.C46C3=O.C16CCCC1.CC2=O.N35C.N24 |
O=C(NCc1cccnc1)c1ccc(=O)n(Cc2ccccc2)n1 | 217253 | [O][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][=C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][=C] | c15ccc(=O)n6n1.c17cccnc1.c18ccccc1.O=C35.N34.C47.C68 |
Cn1ccnc1S(=O)(=O)Cc1ccc(Cl)cc1Cl | 672654 | [C][N][C][=C][N][=C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | Cn1ccnc1S(=O)(=O)C2.c12ccc(Cl)cc1Cl |
COc1ccnc(NC(=O)c2ncoc2C2CCCO2)c1 | 1371904 | [C][O][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][=C][O][C][=Ring1][Branch1][C][C][C][C][O][Ring1][Branch1][=C][Ring2][Ring1][Ring1] | c14ccnc5c1.c16ncoc17.C17CCCO1.C36=O.CO4.N35 |
COc1ccc2ccn(Cc3ccc(OC)c(F)c3)c(=O)c2c1 | 1332992 | [C][O][C][=C][C][=C][C][=C][N][Branch1][P][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][F][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][Ring1][P][=C][Ring2][Ring1][Branch1] | c14ccc2ccn6c(=O)c2c1.c17ccc5c(F)c1.CO4.C67.O5C |
CNC(=O)NCC(=O)Nc1cccc(C)c1C(=O)N1CCCC1 | 1375390 | [C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | c17cccc(C)c18.N15CCCC1.C6C4=O.C23=O.C58=O.CN2.N36.N47 |
CC(C)OC(=O)Cn1c(=O)cc(O)c2ccc(N)cc21 | 1136559 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Ring1][=N] | n15c(=O)cc(O)c2ccc(N)cc21.C3(=O)C5.CC4C.O34 |
Cc1ccc2c(c1)CCCN2C(=O)Cc1c(C)noc1C | 160418 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C] | Cc1ccc2c(c1)CCCN23.c14c(C)noc1C.C3(=O)C4 |
CC(NC(=O)CCn1ccccc1=O)c1ccc(C(F)(F)F)cc1 | 1058120 | [C][C][Branch1][P][N][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | n14ccccc1=O.c15ccc6cc1.C2(=O)CC4.C6(F)(F)F.CC35.N23 |
Cc1ccc(C(N)=O)cc1NC(=O)C1CCCCC1 | 1836998 | [C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1] | Cc1ccc5cc13.C14CCCCC1.C5(N)=O.C24=O.N23 |
CC(=O)N1CCc2cc(-c3nc(-c4ccc(C#N)cn4)no3)ccc21 | 1380454 | [C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch2][Ring1][=Branch1][C][=N][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][=N][O][Ring1][=N][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1] | N15CCc2cc7ccc21.c16ccc(C#N)cn1.c17nc6no1.CC5=O |
Cc1ccc(C)c(S(=O)(=O)NCC2(O)CCCC2)c1 | 469582 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][C] | Cc1ccc(C)c(S4(=O)=O)c1.C15(O)CCCC1.N34.C35 |
OCCN(c1nccc(Oc2ccc(F)cc2)n1)C1CC1 | 1285532 | [O][C][C][N][Branch2][Ring1][#Branch1][C][=N][C][=C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][=C][C][C][C][Ring1][Ring1] | c16nccc3n1.c14ccc(F)cc1.OCC5.N567.C17CC1.O34 |
COCCNC(=O)C(C)Sc1nccn1-c1cccc(C)c1C | 151540 | [C][O][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C] | c16cccc(C)c1C.c17nccn16.C2(=O)C5C.C3C4.CO3.N24.S57 |
Cc1ccc2c(CC(=O)N(C)C(C)c3ccncc3)coc2c1C | 629063 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][O][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1][C] | Cc1ccc2c6coc2c1C.c17ccncc1.C6C4=O.N45C.C57C |
NC(=O)CSc1nccn1-c1ccc(F)cc1F | 787519 | [N][C][=Branch1][C][=O][C][S][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c13ccc(F)cc1F.c14nccn13.NC(=O)C2.S24 |
CNS(=O)(=O)c1ccc(NCC2CC2)c(N)c1 | 462032 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Ring1][C][Branch1][C][N][=C][Ring1][N] | S4(=O)(=O)c1ccc5c(N)c1.C16CC1.CN4.N35.C36 |
Cc1ccc(Cn2cc(C(N)=O)c(-c3ccc(C)cc3)n2)cc1 | 266523 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][Ring1][#C][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc6cc1.n15cc4c7n1.c17ccc(C)cc1.C4(N)=O.C56 |
CCc1onc(C)c1NC(=O)NC(C(=O)OC(C)(C)C)C(C)C | 1327806 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][C] | c18onc(C)c17.C6(C2=O)C(C)C.C5(C)(C)C.C34=O.CC8.N37.N46.O25 |
CCOC(=O)C1CC(=O)N(c2cc(C)c(Br)c(C)c2)C1 | 613135 | [C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][=C][C][Branch1][C][C][=C][Branch1][C][Br][C][Branch1][C][C][=C][Ring1][=Branch2][C][Ring1][#C] | c16cc(C)c(Br)c(C)c1.C15CC(=O)N6C1.C35=O.CC4.O34 |
COCCCN(C)C(=O)Nc1ccc(C(=O)NC2CC2)cc1 | 906173 | [C][O][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][N] | c18ccc%10cc1.C6CC7.N37C.C34=O.C5%10=O.C19CC1.CO6.N48.N59 |
CCN(Cc1ccc(OC)c(OC)c1)C(=O)NCc1ccncc1 | 578243 | [C][C][N][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | c19ccc4c5c1.c1%10ccncc1.N267.C23=O.CC6.C79.O4C.O5C.N38.C8%10 |
CC(=O)c1cc(CC(=O)NCCC(=O)Nc2nccs2)cs1 | 1567104 | [C][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=C][S][Ring2][Ring1][Ring1] | c17cc8cs1.C5CC4=O.c16nccs1.C8C3=O.CC7=O.N35.N46 |
Cn1cnnc1S(=O)(=O)Cc1cc(Cl)c2c(c1)OCO2 | 602301 | [C][N][C][=N][N][=C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][O][Ring1][=Branch1] | Cn1cnnc1S(=O)(=O)C3.c13cc(Cl)c2c(c1)OCO2 |
CC(C(=O)NC(C(N)=O)c1ccccc1)n1cnc2ccccc21 | 642403 | [C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | n15cnc2ccccc21.c16ccccc1.CC5C3=O.C46C(N)=O.N34 |
CCCOCC1CCN(C(=O)c2ccc3nccn3c2)C1 | 1742898 | [C][C][C][O][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=N][C][=C][N][Ring1][Branch1][C][=Ring1][=Branch2][C][Ring1][S] | c17ccc2nccn2c1.C18CCN4C1.CCC5.C47=O.O56.C68 |
CN(C)c1ccnc(CNC(=O)c2ccccn2)n1 | 1751688 | [C][N][Branch1][C][C][C][=C][C][=N][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][S] | c15ccnc7n1.c16ccccn1.CN5C.C36=O.C47.N34 |
O=C(NCCc1nnc2n1CCC2)c1cncc(Br)c1 | 748675 | [O][=C][Branch1][S][N][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c16nnc2n1CCC2.c15cncc(Br)c1.O=C35.C4C6.N34 |
C#CCNC(=O)c1ccccc1NC(=O)c1cc2ccccc2s1 | 1858744 | [C][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c17cc2ccccc2s1.c18ccccc16.C#CC5.C38=O.C47=O.N35.N46 |
CN(CCc1cccs1)C(=O)c1ccc(OCC(F)F)nc1 | 1915336 | [C][N][Branch1][#Branch2][C][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][F][F][N][=C][Ring1][O] | c16ccc4nc1.c17cccs1.C3C(F)F.CN25.C5C7.C26=O.O34 |
CC(C)(C)OC(=O)CNC(=O)C1CC(=O)N(CC(F)(F)F)C1 | 1205763 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O] | C16CC(=O)N7C1.C7C(F)(F)F.CC4(C)C.C2(=O)C5.C36=O.O24.N35 |
Cc1nccn1-c1ccc(C(C)NC(=O)N(C)C2CCC2)cc1 | 1902880 | [C][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch2][Ring1][Ring2][C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][Ring1][Ring2][C][=C][Ring1][P] | c18ccc7cc1.Cc1nccn18.C16CCC1.C57C.C34=O.N46C.N35 |
CCOC(=O)NCCC(=O)Nc1cccc2cnccc12 | 416230 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c18cccc2cnccc12.C7CC5=O.C34=O.CC6.O36.N47.N58 |
O=C(CSc1ccc(-c2cccnc2)nn1)Nc1ccccc1F | 90762 | [O][=C][Branch2][Ring1][Branch1][C][S][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=N][Ring1][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c16ccc7nn1.c15ccccc1F.c17cccnc1.O=C3C4.S46.N35 |
CN(Cc1ccc(O)cc1)C(=O)c1n[nH]c2ccccc12 | 498606 | [C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c15n[nH]c2ccccc12.c16ccc(O)cc1.CN34.C35=O.C46 |
CC(=O)c1nc2cccnc2n1C1CCCN(C(=O)OC(C)(C)C)C1 | 1449409 | [C][C][=Branch1][C][=O][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N] | c16nc2cccnc2n17.C17CCCN4C1.C5(C)(C)C.CC6=O.C34=O.O35 |
CN(C)C(=O)Cc1ccc(NC(=O)Nc2cnn(C(C)(C)C)c2)cc1 | 1852449 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1] | c19ccc6cc1.c17cnn8c1.C3(=O)C9.C8(C)(C)C.CN3C.C45=O.N46.N57 |
COc1c(C)cnc(CNC(=O)Cc2ccc[nH]2)c1C | 1336765 | [C][O][C][=C][Branch1][C][C][C][=N][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][=C][Ring1][P][C] | c14c(C)cnc6c1C.c17ccc[nH]1.C3(=O)C7.CO4.C56.N35 |
CCCC(N1CCCC1=O)n1nnc2ccccc21 | 112107 | [C][C][C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | n13nnc2ccccc21.N14CCCC1=O.CCCC34 |
O=C(Nc1cccc2c1CCCC2)c1cc(C2CC2)n[nH]1 | 1600915 | [O][=C][Branch1][S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][NH1][Ring1][Branch2] | c14cccc2c1CCCC2.c15cc6n[nH]1.O=C35.C16CC1.N34 |
CCOC(=O)c1ccc(OC(=O)C2CCOCC2)cc1 | 1676327 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][O][C][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C] | c18ccc6cc1.C17CCOCC1.C38=O.C47=O.CC5.O35.O46 |
Cc1csc(C(C#N)C(=O)CCCc2c[nH]c3ccccc23)n1 | 558232 | [C][C][=C][S][C][Branch2][Ring1][#Branch2][C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][C][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1] | C4(C#N)C(=O)CCC5.c15c[nH]c2ccccc12.Cc1csc4n1 |
CC(C)COC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C | 22386 | [C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][S][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][N][Ring1][N][C] | c16nc2c(c(=O)[nH]c(=O)n2C)n1C.CC(C)C4.C3(=O)C5.O34.S56 |
COc1ccccc1S(=O)(=O)NCc1cc(-c2ccccc2)no1 | 767247 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O] | c13ccccc1S5(=O)=O.c16cc7no1.c17ccccc1.CO3.N45.C46 |
COc1ccc(NC(=O)Nn2c(C)nnc2C)cc1OC | 121241 | [C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][C][C][=C][Ring1][P][O][C] | C3(=O)Nn1c(C)nnc1C.c14ccc6cc15.CO4.N36.O5C |
Cc1ccc(CC(=O)N2CCN(C(=O)C3(C#N)CCCC3)CC2)cc1 | 935250 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][C][C][C][Ring1][#Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][Branch2] | Cc1ccc7cc1.N14CCN5CC1.C16(C#N)CCCC1.C7C4=O.C56=O |
Cc1cc(C(=O)N2CCCC(CCc3cccc(F)c3)C2)nc(C)n1 | 218538 | [C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=C][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][#C][=N][C][Branch1][C][C][=N][Ring2][Ring1][Branch2] | Cc1cc5nc(C)n1.N14CCCC6C1.c17cccc(F)c1.C45=O.C6C7 |
Cn1cnnc1-c1ccc(NC(=O)C2(c3ccccc3)CCC2)cc1 | 1059059 | [C][N][C][=N][N][=C][Ring1][Branch1][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | c17ccc5cc1.Cn1cnnc17.c18ccccc1.C168CCC1.C46=O.N45 |
CC(C)(C(=O)Nc1ccc(C(=O)NC2CC2)cc1)c1ccccc1 | 1693821 | [C][C][Branch1][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccc7cc1.CC8(C)C3=O.c18ccccc1.C47=O.C16CC1.N35.N46 |
CC1CN(C(=O)CN2C(=O)C(C)Oc3ccccc32)CC(C)O1 | 1826826 | [C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][C][C][Branch1][C][C][O][Ring2][Ring1][=Branch1] | C4(=O)CN1C(=O)C(C)Oc2ccccc21.CC1CN4CC(C)O1 |
CC(C)CC(C#N)NC(=O)c1ccc(-n2cccc2)cc1 | 975543 | [C][C][Branch1][C][C][C][C][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][O] | CC(C)CC4C#N.c15ccc6cc1.n16cccc1.C35=O.N34 |
c1ccc(-n2cc(-c3ccnc(NC4CCCC4)n3)cn2)cc1 | 652225 | [C][=C][C][=C][Branch2][Ring1][=N][N][C][=C][Branch2][Ring1][Ring1][C][=C][C][=N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][=N][Ring1][N][C][=N][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | c18ccnc5n1.c1ccc7cc1.n17cc8cn1.C16CCCC1.N56 |
CC(=O)c1c(-c2ccc3c(c2)OCCO3)[nH]c2ccccc12 | 310744 | [C][C][=Branch1][C][=O][C][=C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][NH1][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1] | c14c5[nH]c2ccccc12.c15ccc2c(c1)OCCO2.CC4=O |
COC(=O)C(NC(=O)c1ccn(-c2cccc(F)c2)n1)C(C)C | 853945 | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][=Ring1][N][C][Branch1][C][C][C] | C3(=O)C5C(C)C.c17cccc(F)c1.c16ccn7n1.C46=O.CO3.N45 |
O=C(NCc1ccc2[nH]c(=O)[nH]c2c1)c1cncc(Br)c1 | 1546665 | [O][=C][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c16ccc2[nH]c(=O)[nH]c2c1.c15cncc(Br)c1.O=C35.N34.C46 |
Cc1cc(Cl)c(C(=O)N(C)CCN2CCOC2=O)cc1C | 1542380 | [C][C][=C][C][Branch1][C][Cl][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][C][C][O][C][Ring1][Branch1][=O][C][=C][Ring2][Ring1][Ring1][C] | Cc1cc(Cl)c5cc1C.N16CCOC1=O.C35=O.N34C.C4C6 |
CCc1c(C(=O)Nc2nc(C)cs2)csc1C | 1616624 | [C][C][C][C][Branch1][S][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][=C][S][C][=Ring1][=C][C] | c16c5csc1C.c14nc(C)cs1.C35=O.CC6.N34 |
NC(=O)C1CC(=O)N(Cc2ccccc2C(F)(F)F)C1 | 1475829 | [N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][P] | C13CC(=O)N4C1.c15ccccc16.C6(F)(F)F.NC3=O.C45 |
Cc1noc(C)c1CC(=O)NCC#CCOc1ccccc1C(N)=O | 1400303 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][#C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O] | Cc1noc(C)c17.c14ccccc16.C5C#CC3.C7C2=O.C6(N)=O.N25.O34 |
Cc1cccc(C(=O)NC(C#N)c2cccs2)c1 | 704473 | [C][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][P] | Cc1cccc5c1.c16cccs1.C46C#N.C35=O.N34 |
O=C1OC(C(=O)Nc2ccc(C(F)(F)F)cc2)Cc2ccccc21 | 1586145 | [O][=C][O][C][Branch2][Ring1][Branch2][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][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | O=C1OC5Cc2ccccc21.c14ccc6cc1.C6(F)(F)F.C35=O.N34 |
CC(C)CCNC(=O)C1CCN(C(=O)C(C)(C)C)CC1 | 247986 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][N] | C15CCN3CC1.C3(=O)C(C)(C)C.CC(C)CC4.C25=O.N24 |
O=C(Cn1cnnn1)NCC1COc2ccccc2O1 | 597193 | [O][=C][Branch1][=Branch2][C][N][C][=N][N][=N][Ring1][Branch1][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | C16COc2ccccc2O1.n15cnnn1.O=C3C5.N34.C46 |
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