SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
NC(C(=O)NCc1ccc(O)cc1)c1ccccc1 | 1899753 | [N][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccc(O)cc1.c14ccccc1.NC4C2=O.N23.C35 |
COC(=O)c1cnn2c1NC(c1ccco1)CC2C(F)(F)F | 1798078 | [C][O][C][=Branch1][C][=O][C][C][=N][N][C][=Ring1][Branch1][N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][O][C][Branch1][C][F][Branch1][C][F][F] | c14cnn2c1NC5CC2C(F)(F)F.c15ccco1.C34=O.CO3 |
Cc1ccccc1C(=O)NCC(c1ccc(F)cc1)N1CCOCC1 | 366629 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1] | Cc1ccccc15.c16ccc(F)cc1.N14CCOCC1.C3C46.C25=O.N23 |
COc1ccc(N)cc1NC(=O)CSc1cccs1 | 323411 | [C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][S][Ring1][Branch1] | c13ccc(N)cc15.c16cccs1.C2(=O)C4.CO3.N25.S46 |
COc1cccc(NC(=O)CSc2nnc(C(C)C)n2C)c1 | 139414 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2] | c14cccc6c1.c18nnc7n1C.C3(=O)C5.C7(C)C.CO4.N36.S58 |
COc1ncc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cn1 | 687322 | [C][O][C][=N][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][=N][Ring2][Ring1][=Branch1] | c16cccc(C)c1C.c15ncc7cn1.N14CCN6CC1.C47=O.CO5 |
CCOc1ccc(S(=O)(=O)Nc2ccc[nH]c2=O)cc1 | 94850 | [C][C][O][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O][C][=C][Ring1][P] | c14ccc(S5(=O)=O)cc1.c16ccc[nH]c1=O.CC3.O34.N56 |
Cc1ccc(C(=O)N(Cc2cccc(F)c2)C2CC2)c(=O)[nH]1 | 1077551 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][NH1][Ring2][Ring1][Branch1] | Cc1ccc6c(=O)[nH]1.c17cccc(F)c1.C36=O.N345.C15CC1.C47 |
CCC(C)(C)C(=O)Nc1cc(OC)cc(OC)c1 | 1003914 | [C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | c15cc3cc4c1.CCC(C)(C)C2=O.N25.O3C.O4C |
Cc1ccc(S(=O)(=O)NC(=O)N2CC(C)OC(C)C2)cc1 | 68608 | [C][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2] | Cc1ccc(S5(=O)=O)cc1.N14CC(C)OC(C)C1.C34=O.N35 |
COc1ccc(Br)c(C(=O)NCc2nc(C)no2)c1 | 503474 | [C][O][C][=C][C][=C][Branch1][C][Br][C][Branch1][P][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][=C][Ring1][P] | c14ccc(Br)c6c1.c17nc(C)no1.C36=O.CO4.N35.C57 |
CC(C)N(CC(N)=O)C(=O)C(c1ccccc1)c1ccccc1 | 961797 | [C][C][Branch1][C][C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccccc1.c16ccccc1.C2(=O)C56.C4C(N)=O.CC3C.N234 |
Fc1ccccc1CNC1(Cc2cc(-c3ccccn3)on2)COC1 | 919829 | [F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][Branch2][Ring1][Ring1][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][O][N][=Ring1][O][C][O][C][Ring1][S] | Fc1ccccc18.c16cc9on1.c19ccccn1.C157COC1.C48.N45.C67 |
CN(Cc1ccccc1)S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 | 88353 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2] | S4(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1.c15ccccc1.CN34.C35 |
Cc1cc(-c2nnc(CN3CCN(C(C)C(N)=O)CC3)o2)c(C)o1 | 1365454 | [C][C][=C][C][Branch2][Ring1][#C][C][=N][N][=C][Branch2][Ring1][Branch1][C][N][C][C][N][Branch1][#Branch2][C][Branch1][C][C][C][Branch1][C][N][=O][C][C][Ring1][O][O][Ring1][P][=C][Branch1][C][C][O][Ring2][Ring1][#Branch1] | Cc1cc7c(C)o1.N14CCN5CC1.c17nnc6o1.C5(C)C(N)=O.C46 |
O=c1[nH]cc(CNc2cc(C3CC3)ncn2)c(=O)[nH]1 | 1452473 | [O][=C][NH1][C][=C][Branch2][Ring1][C][C][N][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=N][Ring1][=Branch2][C][=Branch1][C][=O][NH1][Ring2][Ring1][C] | O=c1[nH]cc6c(=O)[nH]1.c15cc7ncn1.C17CC1.C46.N45 |
N#CC1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 | 548876 | [N][#C][C][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][S] | S3(=O)(=O)c1cccc(Cl)c1.N#CC1CCN3CC1 |
O=C(Oc1ccc2c(c1)CCC2)C1CC1c1ccco1 | 688551 | [O][=C][Branch1][P][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][O][Ring1][Branch1] | c14ccc2c(c1)CCC2.c16ccco1.C15CC16.O=C35.O34 |
O=C(NC1CCCCNC1=O)c1cc(=O)c2ccccc2o1 | 532586 | [O][=C][Branch1][N][N][C][C][C][C][C][N][C][Ring1][#Branch1][=O][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O] | c15cc(=O)c2ccccc2o1.C14CCCCNC1=O.O=C35.N34 |
CCNS(=O)(=O)c1ccc(NC(=O)c2ccco2)cc1 | 88377 | [C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][=C] | S5(=O)(=O)c1ccc6cc1.c17ccco1.C37=O.CC4.N45.N36 |
O=C(c1ccsc1)N(Cc1ccc(C(F)(F)F)cc1)C1CC1 | 1694381 | [O][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C][C][Ring1][Ring1] | c16ccc7cc1.c15ccsc1.C7(F)(F)F.O=C25.N234.C14CC1.C36 |
CCc1nnc(SCC(=O)N(C)C2CCCCC2)o1 | 130269 | [C][C][C][=N][N][=C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][O][Ring1][P] | c16nnc7o1.C15CCCCC1.C4C3=O.N35C.CC6.S47 |
COCc1ccc(C(=O)NCCOc2cccc(Cl)c2)o1 | 1560571 | [C][O][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][Ring2][Ring1][C] | c16cccc(Cl)c1.c19ccc8o1.C38=O.C7C5.CO4.C49.N37.O56 |
Cc1nc(C(C)C)c(C(=O)N2CCN(S(C)(=O)=O)CC2)s1 | 1515685 | [C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][S][Ring2][Ring1][Ring2] | Cc1nc6c5s1.N13CCN4CC1.S4(C)(=O)=O.C6(C)C.C35=O |
O=C(Nc1cccc(-c2ccc(=O)[nH]n2)c1)C1CCC1 | 813329 | [O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][C][Branch1][N][C][C][=C][C][=Branch1][C][=O][NH1][N][=Ring1][#Branch1][=C][Ring1][=N][C][C][C][C][Ring1][Ring2] | c14cccc6c1.c16ccc(=O)[nH]n1.C15CCC1.O=C35.N34 |
Cc1c(N)cc2c(=O)cc(C(=O)NC(C)(C)CO)oc2c1C | 1132679 | [C][C][=C][Branch1][C][N][C][=C][C][=Branch1][C][=O][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][O][O][C][Ring1][#C][=C][Ring2][Ring1][Ring2][C] | Cc1c(N)cc2c(=O)cc5oc2c1C.C4(C)(C)CO.C35=O.N34 |
CCC(C)(C)NC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1 | 442139 | [C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][#N][C][=C][Ring1][=C] | c16ccc(S5(=O)=O)cc1.CCC3(C)C.C4CC#N.C26=O.N23.N45 |
CNC(=O)C1CN(C(=O)C2(C)CC2(Cl)Cl)c2ccccc2O1 | 353547 | [C][N][C][=Branch1][C][=O][C][C][N][Branch1][P][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Ring1][Ring2][Branch1][C][Cl][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][C] | C15CN4c2ccccc2O1.C16(C)CC1(Cl)Cl.C35=O.C46=O.CN3 |
COCC(NC(=O)c1cc(C(C)(C)C)nn1C)C(N)=O | 1731759 | [C][O][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][N][Ring1][=Branch2][C][C][Branch1][C][N][=O] | c15cc6nn1C.C3C4C(N)=O.C6(C)(C)C.C25=O.CO3.N24 |
O=C(CCc1nc(-c2ccc(Cl)cc2)no1)OCC1CCCO1 | 1049003 | [O][=C][Branch2][Ring1][#Branch1][C][C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][O][Ring1][N][O][C][C][C][C][C][O][Ring1][Branch1] | c17ccc(Cl)cc1.c16nc7no1.O=C3CC6.C15CCCO1.O34.C45 |
O=C(c1cccc(Br)c1)c1nc2c(n1O)CCCC2 | 1590695 | [O][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=N][C][=C][Branch1][Branch1][N][Ring1][Branch1][O][C][C][C][C][Ring1][Branch2] | c13nc2c(n1O)CCCC2.c14cccc(Br)c1.O=C34 |
CCOC(=O)c1cnc(CC)nc1-c1ccccc1OC | 177658 | [C][C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Ring1][C][C][N][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | c15cnc6nc17.c17ccccc14.C25=O.CC3.O23.C6C.O4C |
CC(=O)Nc1cccc(-c2nccn2Cc2cccc(N)c2)c1 | 1254081 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1] | c14cccc7c1.c16cccc(N)c1.c17nccn15.CC3=O.N34.C56 |
CN(c1ccccc1)C1CCN(S(C)(=O)=O)CC1 | 628894 | [C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2] | C14CCN2CC1.c13ccccc1.S2(C)(=O)=O.CN34 |
O=C(Nc1ccncc1)c1ccc(Br)cc1O | 1650563 | [O][=C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][O] | c14ccc(Br)cc1O.c13ccncc1.O=C24.N23 |
COCCNc1cc(-c2ccc(C(C)=O)s2)c2cc[nH]c2n1 | 977751 | [C][O][C][C][N][C][=C][C][Branch1][#C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][S][Ring1][Branch2][=C][C][=C][NH1][C][Ring1][Branch1][=N][Ring1][P] | c15cc7c2cc[nH]c2n1.c17ccc6s1.C3C4.C6(C)=O.CO3.N45 |
Fc1ccc(NCc2nnc(-c3ccccc3)o2)c(Cl)c1 | 642471 | [F][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring2] | Fc1ccc5c(Cl)c1.c16nnc7o1.c17ccccc1.N45.C46 |
COc1ccc(OC)c(C(CC(N)=O)CC(C)C)c1 | 553972 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][S][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][Branch1][C][C][C][=C][Ring1][P] | C4(CC(N)=O)CC(C)C.c12ccc3c4c1.CO2.O3C |
Cc1ccc(S(=O)(=O)NCc2cnn(C)c2)c(C)c1 | 267819 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][C] | Cc1ccc(S4(=O)=O)c(C)c1.c15cnn(C)c1.N34.C35 |
COCc1ccc(CN2CCN(C(=O)c3ccccc3O)CC2)o1 | 1416639 | [C][O][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][#C][O][Ring2][Ring1][Branch1] | N16CCN4CC1.c17ccccc1O.c18ccc9o1.C47=O.CO5.C58.C69 |
COc1cc(C#N)ccc1OS(=O)(=O)N(C)C | 1660148 | [C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C] | c12cc(C#N)ccc13.O3S(=O)(=O)N(C)C.CO2 |
Cc1ccc(CN(C)C(=O)Nc2ccc(F)cc2C#N)cc1 | 1538684 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][#N][C][=C][Ring2][Ring1][Branch1] | c16ccc(F)cc1C#N.Cc1ccc7cc1.N35C.C34=O.C57.N46 |
CC(C)c1nnsc1CNC(=O)c1cc(-c2ccccn2)n[nH]1 | 1933942 | [C][C][Branch1][C][C][C][N][=N][S][C][=Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][NH1][Ring1][O] | c16nnsc17.c15cc8n[nH]1.c18ccccn1.CC6C.C35=O.C47.N34 |
Cc1noc(C)c1CCC(=O)N(C(C)C)C1CCC1 | 1185411 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][C][C][Ring1][Ring2] | Cc1noc(C)c15.C5CC2=O.C14CCC1.N234.C3(C)C |
Cc1ccc(C(C)NC(=O)NCC(=O)NC2CC2)cc1 | 656623 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Ring1] | Cc1ccc9cc1.C7C5=O.C69C.C34=O.C18CC1.N36.N47.N58 |
CN(CCOCC1CC1)C(=O)NC1CCCC1(C)C | 1296074 | [C][N][Branch1][#Branch2][C][C][O][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][Branch1][C][C][C] | C17CCCC1(C)C.CN26.C6C4.C18CC1.C23=O.O45.C58.N37 |
Cc1cc(OCC(=O)Nc2cc(C)on2)nc(-n2nc(C)cc2C)n1 | 1055911 | [C][C][=C][C][Branch2][Ring1][C][O][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][=N][C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][Branch2] | Cc1cc5nc7n1.n17nc(C)cc1C.c16cc(C)on1.C4C3=O.O45.N36 |
CC(C)(C)OC(=O)Nc1cccc(-c2noc(-c3ccnnc3)n2)c1 | 1379726 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][=C][C][=N][N][=C][Ring1][=Branch1][=N][Ring1][O][=C][Ring1][P] | c17cccc8c1.c18noc9n1.c19ccnnc1.CC6(C)C.C45=O.O46.N57 |
COCCOc1ccccc1NC(=O)C1CCCC1 | 668147 | [C][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1] | c15ccccc16.C17CCCC1.C3C4.C27=O.CO3.O45.N26 |
CCOC(=O)C1CCCN(C(=O)c2ccc3ccccc3c2)C1 | 278748 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Ring2][Ring1][C] | c18ccc2ccccc2c1.C17CCCN5C1.C47=O.C58=O.CC6.O46 |
Cc1cc(CNC(=O)Nc2cccs2)c(C)o1 | 1865889 | [C][C][=C][C][Branch1][#C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][S][Ring1][Branch1][=C][Branch1][C][C][O][Ring1][S] | Cc1cc7c(C)o1.c16cccs1.C34=O.C57.N35.N46 |
Nc1ccc2nc(NC(=O)COCC3CC3)sc2c1 | 317408 | [N][C][=C][C][=C][N][=C][Branch1][=C][N][C][=Branch1][C][=O][C][O][C][C][C][C][Ring1][Ring1][S][C][Ring1][=C][=C][Ring2][Ring1][C] | Nc1ccc2nc7sc2c1.C4(=O)C5.C18CC1.N47.O56.C68 |
CC(C)NC(=O)NC1CCOc2c(Cl)cccc21 | 681831 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Ring1][O] | N4C1CCOc2c(Cl)cccc21.CC5C.C34=O.N35 |
CCOc1ccc(C(=O)CCC(=O)N2CCCCC2)cc1 | 710188 | [C][C][O][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] | c15ccc6cc1.C6(=O)CCC3=O.N13CCCCC1.CC4.O45 |
CNC(=O)Cn1cc(CO)c2cc(Cl)ccc21 | 1139137 | [C][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][Ring1][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][N] | n14cc5c2cc(Cl)ccc21.C3(=O)C4.CN3.C5O |
O=C(NCCc1nnc2ccccn12)c1ccccc1OC(F)F | 438655 | [O][=C][Branch1][P][N][C][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F] | c17nnc2ccccn12.c16ccccc14.O4C(F)F.O=C36.C5C7.N35 |
O=c1cc(CNc2ccccc2SC(F)F)nc2sccn12 | 215956 | [O][=C][C][=C][Branch1][P][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Branch1][C][F][F][N][=C][S][C][=C][N][Ring2][Ring1][Branch1][Ring1][Branch1] | O=c1cc5nc2sccn12.c14ccccc16.S6C(F)F.C35.N34 |
CCNc1nc(Oc2ccc(=O)n(C)n2)nc(N2CCOCC2)n1 | 47625 | [C][C][N][C][=N][C][Branch1][S][O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][N][=Ring1][Branch2][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1] | c16nc3nc7n1.c14ccc(=O)n(C)n1.N17CCOCC1.CC5.N56.O34 |
Cc1nc(C(C)(C)NC(=O)CCc2c(C)noc2C)sc1C | 1079731 | [C][C][N][=C][Branch2][Ring1][#Branch2][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][S][C][=Ring2][Ring1][Ring2][C] | Cc1nc5sc1C.c16c(C)noc1C.C3(=O)CC6.C45(C)C.N34 |
O=C(c1cnccn1)N1CCOCC(Oc2cccnc2)C1 | 1887599 | [O][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][N][C][C][O][C][C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][=C] | N13CCOCC4C1.c16cnccn1.c15cccnc1.O=C36.O45 |
COCc1cccc(CNS(=O)(=O)N2CC(C)CC(C)C2)c1 | 1001381 | [C][O][C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Branch1][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][Ring1] | N4S(=O)(=O)N1CC(C)CC(C)C1.c15cccc6c1.CO3.C35.C46 |
CCOc1ccc(C#N)cc1NC(=O)C1(C)CC1(Cl)Cl | 1658772 | [C][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Ring1][Ring2][Branch1][C][Cl][Cl] | c14ccc(C#N)cc15.C16(C)CC1(Cl)Cl.C26=O.CC3.O34.N25 |
CCc1nc2cc(NCc3ccnn3C)ccc2o1 | 1815989 | [C][C][C][=N][C][=C][C][Branch1][O][N][C][C][=C][C][=N][N][Ring1][Branch1][C][=C][C][=C][Ring1][=C][O][Ring1][P] | c16nc2cc5ccc2o1.c17ccnn1C.CC6.N45.C47 |
CN(C)c1ccc(NC(=O)Cc2ccc(F)c(F)c2)cn1 | 1294198 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=N][Ring2][Ring1][C] | c16ccc(F)c(F)c1.c14ccc5cn1.C3(=O)C6.CN4C.N35 |
CCOc1ccc(C2CCCN2C(=O)Cc2ccc(O)cc2)cc1 | 1755023 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1] | c15ccc7cc1.c16ccc(O)cc1.C17CCCN13.C3(=O)C6.CC4.O45 |
CC1COCCN1c1ncnc2c1cnn2CCO | 1757385 | [C][C][C][O][C][C][N][Ring1][=Branch1][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][C][O] | c13ncnc2c1cnn24.CC1COCCN13.C4CO |
CCc1cc(S(=O)(=O)NC(C)C)ccc1OC | 178539 | [C][C][C][=C][C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Ring1][=N][O][C] | c15cc(S4(=O)=O)ccc12.C3(C)C.CC5.N34.O2C |
Cc1cc(C(=O)Nc2ccc(C(N)=O)c(Cl)c2)on1 | 422836 | [C][C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][Cl][=C][Ring1][#Branch2][O][N][=Ring2][Ring1][C] | c14ccc6c(Cl)c1.Cc1cc5on1.C35=O.C6(N)=O.N34 |
CNC(=O)c1cc(NC(=O)C2(NC(C)=O)CCCC2)ccc1F | 1478288 | [C][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][C][C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][C][F] | c19cc7ccc1F.C168CCCC1.C39=O.C48=O.C5(C)=O.CN3.N47.N56 |
COc1cc(C)cc(OC)c1OCc1noc(C(C)C)n1 | 1859453 | [C][O][C][=C][C][Branch1][C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][O][C][C][=N][O][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][Branch2] | c13cc(C)cc4c15.c16noc7n1.C7(C)C.CO3.O4C.O25.C26 |
CCCC(C)NC(=O)c1ccc2c(c1)CCN2S(=O)(=O)CC | 254671 | [C][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C] | c16ccc2c(c1)CCN25.CCCC4C.S5(=O)(=O)CC.C36=O.N34 |
N#CCCN(CC(=O)Nc1nncs1)Cc1ccco1 | 1931339 | [N][#C][C][C][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1][C][C][=C][C][=C][O][Ring1][Branch1] | c16nncs1.c17ccco1.N#CCC3.C4C2=O.N345.N26.C57 |
CC(O)CN1CCN(CC(=O)NCCc2ccc(F)cc2)CC1 | 945255 | [C][C][Branch1][C][O][C][N][C][C][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1] | N14CCN5CC1.c17ccc(F)cc1.CC(O)C4.C5C3=O.C6C7.N36 |
CC(=O)c1ccccc1NC(=O)CCNC(=O)C(C)(C)C | 380535 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C] | c16ccccc15.C3(=O)C(C)(C)C.C2(=O)CC4.CC6=O.N25.N34 |
O=C(c1cccs1)N1CC2OCCN(CC3CC3)C2C1 | 1929747 | [O][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][C][O][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][#Branch2][C][Ring1][=N] | N14CC2OCCN5C2C1.c16cccs1.O=C46.C17CC1.C57 |
CN(C(=O)CNC(=O)c1ccc(Cl)c(Cl)c1)c1nccs1 | 924360 | [C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=N][C][=C][S][Ring1][Branch1] | c16ccc(Cl)c(Cl)c1.c15nccs1.C2(=O)C4.CN25.C36=O.N34 |
Cc1nc(C)c(CCNC(=O)c2cccc(-c3ccoc3)c2)s1 | 1348984 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][O][S][Ring2][Ring1][=Branch1] | Cc1nc(C)c7s1.c16cccc8c1.c18ccoc1.C7C5.C46=O.N45 |
O=C(Nc1ccnn1Cc1cc(Br)cs1)C1CCC1 | 164304 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=N][N][Ring1][Branch1][C][C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1][C][C][C][C][Ring1][Ring2] | c13ccnn15.c16cc(Br)cs1.C14CCC1.O=C24.N23.C56 |
CSc1nccc(N2CCC(CNC(=O)OC(C)(C)C)CC2)n1 | 1009645 | [C][S][C][=N][C][=C][C][Branch2][Ring1][#Branch2][N][C][C][C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][#C][=N][Ring2][Ring1][Branch1] | c19nccc7n1.N17CCC8CC1.C5(C)(C)C.C34=O.CS9.C68.N46.O35 |
CCc1sc(=NC(=O)c2n[nH]c3c2CCC3)[nH]c1C(=O)OC | 1470505 | [C][C][C][S][C][=Branch2][Ring1][C][=N][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][C][C][C][Ring1][Branch1][NH1][C][=Ring1][S][C][=Branch1][C][=O][O][C] | c17sc(=NC5=O)[nH]c16.c15n[nH]c2c1CCC2.C46=O.CC7.O4C |
CCc1ccc(C2COCCN2C(=O)NC(C)c2ccncc2)o1 | 1887827 | [C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][O][Ring2][Ring1][=Branch1] | C18COCCN13.c16ccc8o1.c17ccncc1.C34=O.C57C.CC6.N45 |
Cc1ccc(C(=O)N(C)Cc2ccccc2N2CCOCC2)c(C)c1 | 370735 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Branch2] | Cc1ccc6c(C)c1.c17ccccc15.N15CCOCC1.C36=O.N34C.C47 |
Cc1cccnc1NC(=O)c1ccc(CSc2nccn2C)o1 | 993189 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C][S][C][=N][C][=C][N][Ring1][Branch1][C][O][Ring1][=N] | Cc1cccnc15.c16ccc7o1.c18nccn1C.C36=O.N35.C47.S48 |
Cn1cnnc1SCC(=O)Nc1ccc(CC#N)cc1 | 1602705 | [C][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring2][C][C][#N][C][=C][Ring1][=Branch2] | c14ccc5cc1.Cn1cnnc16.C3C2=O.C5C#N.S36.N24 |
N#Cc1cccc(NC(=O)c2ccc3c(c2)CCCN3)c1 | 488777 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][=C][Ring2][Ring1][Ring1] | c16ccc2c(c1)CCCN2.N#Cc1cccc5c1.C46=O.N45 |
OC(CN1CCOc2ccccc21)c1ccc(F)c(F)c1 | 1123855 | [O][C][Branch1][S][C][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | N13CCOc2ccccc21.c14ccc(F)c(F)c1.OC4C3 |
Cn1cnnc1Cc1ccccc1Br | 1898185 | [C][N][C][=N][N][=C][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | c13ccccc1Br.Cn1cnnc12.C23 |
Cc1nnc2n1CCCC2NC(=O)N1CCCCCC1c1ccco1 | 1234581 | [C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][O][Ring1][Branch1] | Cc1nnc2n1CCCC2N3.N14CCCCCC15.c15ccco1.C34=O |
COc1ccc(-c2ccc(S(=O)(=O)NC(C)(C)C)cc2)nn1 | 1752209 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=C][N][=N][Ring2][Ring1][Ring2] | c16ccc(S5(=O)=O)cc1.c13ccc6nn1.C4(C)(C)C.CO3.N45 |
O=C(C1COCCO1)N1CCc2ccc(Br)cc21 | 1216112 | [O][=C][Branch1][=Branch2][C][C][O][C][C][O][Ring1][=Branch1][N][C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring1][#Branch2] | N13CCc2ccc(Br)cc21.C14COCCO1.O=C34 |
CN(C)C(=O)Sc1ccc(CN2CCCC3(C2)OCCO3)cc1 | 1739282 | [C][N][Branch1][C][C][C][=Branch1][C][=O][S][C][=C][C][=C][Branch2][Ring1][C][C][N][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1][C][=C][Ring1][P] | N15CCCC2(C1)OCCO2.c17ccc6cc1.C4(=O)S7.CN4C.C56 |
O=C1CN(C(=O)c2cc3c(s2)CCC3)CCN1 | 435285 | [O][=C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Ring1][=Branch1][C][C][N][Ring1][S] | c15cc2c(s1)CCC2.O=C1CN4CCN1.C45=O |
CC1CN(C(=O)NCCCN2CCCC2=O)CCO1 | 1536329 | [C][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][C][O][Ring2][Ring1][C] | CC1CN3CCO1.N16CCCC1=O.C5CC6.C34=O.N45 |
CCOc1ccnc(N2CCN(C(=O)C3CCC(=O)NC3)CC2)n1 | 1863541 | [C][C][O][C][=C][C][=N][C][Branch2][Ring1][#Branch2][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][C][C][Ring1][#C][=N][Ring2][Ring1][Branch1] | c16ccnc7n1.N17CCN4CC1.C18CCC(=O)NC1.C48=O.CC5.O56 |
COC(=O)CCc1nc(-c2ccc(C)cc2)cs1 | 1837444 | [C][O][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][S][Ring1][N] | c15ccc(C)cc1.c14nc5cs1.C3(=O)CC4.CO3 |
CCc1cc(O)n2nc(C3CCCCN3C(=O)C3CC3)cc2n1 | 223547 | [C][C][C][C][=C][Branch1][C][O][N][N][=C][Branch2][Ring1][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][S][N][=Ring2][Ring1][Branch1] | c16cc(O)n2nc7cc2n1.C17CCCCN14.C45=O.C15CC1.CC6 |
CN(CCNC(=O)CC1OC(=O)c2ccccc21)c1ccccc1 | 737322 | [C][N][Branch2][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | C3(=O)CC1OC(=O)c2ccccc21.c16ccccc1.CN46.C4C5.N35 |
O=C(CCCc1ccc(Cl)c(Cl)c1)NCCO | 1565402 | [O][=C][Branch2][Ring1][C][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][C][O] | c14ccc(Cl)c(Cl)c1.O=C2CCC4.C3CO.N23 |
CCOC(=O)C1CCCN(C(=O)COc2cccc(C#N)c2)C1 | 1823739 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][Ring2][Ring1][C] | c17cccc(C#N)c1.C18CCCN4C1.C4(=O)C6.C38=O.CC5.O35.O67 |
O=C(CCc1c[nH]c2ccccc12)Nc1ccc2c(c1)OCC(=O)N2 | 1570861 | [O][=C][Branch1][S][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Ring1][Branch2] | c14ccc2c(c1)OCC(=O)N2.c15c[nH]c2ccccc12.O=C3CC5.N34 |
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