SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC(Sc1nc2ccsc2c(=O)n1C)C(N)=O | 386812 | [C][C][Branch2][Ring1][Ring1][S][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][Branch1][C][N][=O] | c14nc2ccsc2c(=O)n1C.CC3C(N)=O.S34 |
O=C(NCCCN1CCOCC1)Nc1ccc(Cl)cc1 | 309948 | [O][=C][Branch1][=N][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c16ccc(Cl)cc1.N15CCOCC1.C4CC5.O=C23.N24.N36 |
Cc1ccc(Cl)cc1S(=O)(=O)N1Cc2cncnc2C1 | 1525232 | [C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][N][=C][N][=C][Ring1][=Branch1][C][Ring1][=Branch2] | Cc1ccc(Cl)cc1S3(=O)=O.N13Cc2cncnc2C1 |
O=C(C1CC(=O)N(C2CC2)C1)N1CCC(CO)C1 | 1840219 | [O][=C][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][N][C][C][C][Branch1][Ring1][C][O][C][Ring1][#Branch1] | C14CC(=O)N6C1.N13CCC5C1.O=C34.C16CC1.C5O |
Cc1ccccc1NC(=O)CCNC(=O)C1CCC1 | 1034113 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2] | Cc1ccccc15.C2(=O)CC4.C16CCC1.C36=O.N25.N34 |
COc1ccc(OC)c(CNC(=O)c2cn3cc(C)ccc3n2)c1 | 1573772 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][N][C][=C][Branch1][C][C][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][=C][Ring2][Ring1][=Branch1] | c18cn2cc(C)ccc2n1.c15ccc6c9c1.C48=O.CO5.O6C.C79.N47 |
CCN(C(=O)Cn1ncc(=O)c2ccccc21)c1ccccc1C | 742751 | [C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][N][N][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | n16ncc(=O)c2ccccc21.c15ccccc1C.C3(=O)C6.N345.CC4 |
Cc1ccc(CCCC(=O)Nc2ccc([S+](C)[O-])cc2)cc1 | 1872726 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][S+1][Branch1][C][C][O-1][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1] | c14ccc([S+](C)[O-])cc1.Cc1ccc5cc1.C5CCC3=O.N34 |
CCOC(=O)NCCC(=O)N1CC=C(c2ccccc2Cl)CC1 | 1742511 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][=N] | N15CC=C(c2ccccc2Cl)CC1.C7CC5=O.C34=O.CC6.O36.N47 |
CC(=O)NC1CCCN(c2ccc(C#N)cc2C(F)(F)F)C1 | 1736634 | [C][C][=Branch1][C][=O][N][C][C][C][C][N][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][C] | c14ccc(C#N)cc16.C15CCCN4C1.C6(F)(F)F.CC3=O.N35 |
CC(COc1ccccc1C(F)(F)F)NC(=O)c1cnccn1 | 761746 | [C][C][Branch2][Ring1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1] | c14ccccc17.c16cnccn1.CC5C3.C7(F)(F)F.C26=O.O34.N25 |
OCc1ccc(-c2nn3c(CO)nnc3s2)cc1 | 549665 | [O][C][C][=C][C][=C][Branch1][P][C][=N][N][C][Branch1][Ring1][C][O][=N][N][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][=C][Ring1][S] | c16nn2c4nnc2s1.c15ccc6cc1.OC5.C4O |
O=C(c1cccc(CO)n1)N1CCC2(CC1)c1ccccc1CC2O | 1870877 | [O][=C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][O][=N][Ring1][Branch2][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][O][O] | N13CCC2(CC1)c1ccccc1CC2O.c14cccc5n1.O=C34.C5O |
CN(CCc1nccs1)C(=O)c1cn(C)nc1C(C)(C)C | 1429133 | [C][N][Branch1][#Branch2][C][C][C][=N][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] | c14cn(C)nc16.c15nccs1.C6(C)(C)C.CN23.C3C5.C24=O |
Cc1ccc(C(=O)CCC(=O)N2CCCc3cc(F)ccc32)s1 | 619378 | [C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][O][S][Ring2][Ring1][=Branch1] | N14CCCc2cc(F)ccc21.C5(=O)CCC4=O.Cc1ccc5s1 |
Cc1noc(C)c1Cn1cc(CO)c2cc(F)ccc21 | 1139304 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][=C][Branch1][Ring1][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][N] | n13cc5c2cc(F)ccc21.Cc1noc(C)c14.C34.C5O |
Cc1noc2nc(-c3ccc(F)cc3)cc(C(N)=O)c12 | 651676 | [C][C][=N][O][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring2][Ring1][Ring1][Ring1][S] | Cc1noc2nc5cc4c12.c15ccc(F)cc1.C4(N)=O |
COc1ccc(NC(C)=O)cc1NC(=O)COc1cccc(F)c1 | 1593603 | [C][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c15ccc7cc18.c16cccc(F)c1.C3(=O)C4.C2(C)=O.CO5.N27.N38.O46 |
COC(=O)CC(NC(=O)c1cc(Br)cn1C)C1CC1 | 1276541 | [C][O][C][=Branch1][C][=O][C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][N][Ring1][=Branch1][C][C][C][C][Ring1][Ring1] | c15cc(Br)cn1C.C2(=O)CC46.C35=O.C16CC1.CO2.N34 |
CN(CC1CCN(c2ccccc2)C1)C(=O)CCc1cccnc1 | 1241013 | [C][N][Branch2][Ring1][Ring1][C][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | C16CCN5C1.c15ccccc1.c17cccnc1.C3(=O)CC7.CN34.C46 |
CC(C)C(NC(=O)c1ccco1)C(=O)N(C)c1ccccc1 | 1653418 | [C][C][Branch1][C][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC(C)C4C3=O.c15ccccc1.c16ccco1.C26=O.N35C.N24 |
COc1ccc(NC(=O)COCC(F)(F)F)c(OC)c1 | 534003 | [C][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][O][C][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C] | c15ccc7c6c1.C4C(F)(F)F.C2(=O)C3.CO5.N27.O34.O6C |
O=C(Nc1nc2ccc(F)cn2n1)c1ccnc(OCC(F)F)c1 | 1373475 | [O][=C][Branch2][Ring1][C][N][C][N][=C][C][=C][C][Branch1][C][F][=C][N][Ring1][#Branch1][N][=Ring1][#Branch2][C][=C][C][=N][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=C][Ring1][O] | c16nc2ccc(F)cn2n1.c17ccnc5c1.C4C(F)F.O=C37.N36.O45 |
CC(C)c1ncc(Cl)c(C(=O)N(CC(N)=O)C2CCCC2)n1 | 986700 | [C][C][Branch1][C][C][C][=N][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][C][C][C][Ring1][Branch1][=N][Ring2][Ring1][Ring1] | c17ncc(Cl)c6n1.C15CCCC1.C4C(N)=O.CC7C.C36=O.N345 |
CCCOC(=O)c1cccc(NC(=O)c2ccc(N)nn2)c1 | 1131534 | [C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][N][=N][Ring1][#Branch1][=C][Ring1][S] | c18cccc6c1.c17ccc(N)nn1.CCC5.C38=O.C47=O.O35.N46 |
O=C(CCC1CCCO1)Nc1cccc(Cl)c1F | 421366 | [O][=C][Branch1][#Branch2][C][C][C][C][C][C][O][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F] | c13cccc(Cl)c1F.O=C2CC4.C14CCCO1.N23 |
CC(C)CNC(=O)c1cn2c(n1)CCC(c1ccccc1)C2 | 455472 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N] | c15cn2c(n1)CCC6C2.c16ccccc1.CC(C)C4.C35=O.N34 |
O=C(NC1CCCC(O)C1)c1cc(Br)ccc1F | 495399 | [O][=C][Branch1][=N][N][C][C][C][C][C][Branch1][C][O][C][Ring1][#Branch1][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][F] | c14cc(Br)ccc1F.C13CCCC(O)C1.O=C24.N23 |
Cn1c(SCC(=O)NC2CCOc3ccccc32)n[nH]c1=O | 1533507 | [C][N][C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=N][NH1][C][Ring2][Ring1][Ring2][=O] | N4C1CCOc2ccccc21.Cn1c6n[nH]c1=O.C5C4=O.S56 |
CCc1cccc(NC(=O)CCNS(=O)(=O)c2ccccc2)c1 | 389608 | [C][C][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | S5(=O)(=O)c1ccccc1.c17cccc6c1.C3(=O)CC4.CC7.N36.N45 |
CCCn1cc(NC(=O)Nc2ccc(-c3nccs3)cc2)cn1 | 1022553 | [C][C][C][N][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][O][C][=N][Ring2][Ring1][Ring2] | c17ccc9cc1.n18cc6cn1.c19nccs1.CCC8.C45=O.N46.N57 |
Cc1nc(NC2CC2)cc(-c2cncc(-c3cccs3)c2)n1 | 48212 | [C][C][=N][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=C][C][Branch2][Ring1][C][C][=C][N][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][O][=N][Ring2][Ring1][Branch1] | Cc1nc4cc6n1.c16cncc7c1.c17cccs1.C15CC1.N45 |
C#CCN1CCN(Cc2cc(C#N)ccc2OC)CC1 | 1912266 | [C][#C][C][N][C][C][N][Branch1][S][C][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][C][C][C][Ring1][P] | c16cc(C#N)ccc13.N14CCN5CC1.C#CC4.C56.O3C |
CC1(C(=O)NCC2COc3ccccc3O2)CC1(Cl)Cl | 1800997 | [C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][C][Ring1][P][Branch1][C][Cl][Cl] | C17COc2ccccc2O1.CC16CC1(Cl)Cl.C46=O.N45.C57 |
CCn1nc(C(C)C)cc1C(=O)NCC(C)(O)c1ccsc1 | 1163073 | [C][C][N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][O][C][C][=C][S][C][=Ring1][Branch1] | n15nc6cc14.C3C7(C)O.c17ccsc1.C6(C)C.C24=O.CC5.N23 |
Cn1c(C(=O)NCCNC(=O)Cc2ccccc2)cc2ccccc21 | 424282 | [C][N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2] | Cn1c7cc2ccccc21.c18ccccc1.C4(=O)C8.C37=O.C5C6.N35.N46 |
CC(=O)N1CCC(NC2CCCN(c3ccccc3)C2=O)C(C)C1 | 1366604 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch1][N][C][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O][C][Branch1][C][C][C][Ring2][Ring1][Branch1] | N14CCC5C(C)C1.C16CCCN7C1=O.c17ccccc1.CC4=O.N56 |
N#Cc1ccccc1NC(=O)CCC(O)c1ccccc1 | 1837783 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | N#Cc1ccccc13.C2(=O)CCC4O.c14ccccc1.N23 |
CC(C)c1nc(CC(=O)NC(C)c2ccccn2)cs1 | 648532 | [C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][S][Ring1][P] | c15nc6cs1.c17ccccn1.C6C3=O.CC5C.C47C.N34 |
COC(=O)c1ncc(O)c(C(=O)OC)c1C(=O)OC | 46506 | [C][O][C][=Branch1][C][=O][C][=N][C][=C][Branch1][C][O][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][O][C][=Branch1][C][=O][O][C] | c15ncc(O)c6c17.C25=O.C36=O.C47=O.CO2.O3C.O4C |
Cc1ccc(OCC(=O)OCc2cc(=O)n3ccsc3n2)cc1 | 280668 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][=Branch1][C][=O][O][C][C][=C][C][=Branch1][C][=O][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch1] | c18cc(=O)n2ccsc2n1.Cc1ccc7cc1.C5C4=O.O57.O46.C68 |
CCC(CO)(CO)NC(=O)Nc1nc2ccccc2s1 | 1316538 | [C][C][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c16nc2ccccc2s1.CCC5(CO)CO.C34=O.N35.N46 |
Cc1c(Cl)cccc1NC(=O)COc1ccc[nH]c1=O | 471770 | [C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O] | Cc1c5cccc1Cl.c14ccc[nH]c1=O.C2(=O)C3.N25.O34 |
COC(=O)C1CCN(C(=O)COc2ccc3c(c2)OCO3)CC1 | 276027 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1] | c17ccc2c(c1)OCO2.C18CCN5CC1.C5(=O)C6.C48=O.CO4.O67 |
CCn1nc(C)c(C(=O)Nc2cc(Br)ccc2C)c1C | 1199900 | [C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C][=C][Ring1][P][C] | n16nc(C)c5c1C.c14cc(Br)ccc1C.C35=O.CC6.N34 |
O=C(CCC1CCCC1)NCCNc1cnccn1 | 615596 | [O][=C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][Branch1][N][C][C][N][C][=C][N][=C][C][=N][Ring1][=Branch1] | c15cnccn1.O=C2CC6.C16CCCC1.C3C4.N23.N45 |
O=C(CCC1CCCC1)N1CCC(c2ccncc2)CC1 | 341861 | [O][=C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][Branch1][N][C][C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][N] | N13CCC5CC1.c15ccncc1.O=C3CC4.C14CCCC1 |
COc1ccc(F)cc1NC(=O)C1CCCN(CC(F)(F)F)C1 | 1445018 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O] | c13ccc(F)cc15.C16CCCN4C1.C4C(F)(F)F.C26=O.CO3.N25 |
COC(=O)C1CN(Cc2cccc(OC3CCCC3)c2)CCO1 | 1440260 | [C][O][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][=C][Ring1][N][C][C][O][Ring2][Ring1][Ring1] | C18CN7CCO1.c19cccc6c1.C15CCCC1.C48=O.CO4.C79.O56 |
CCC(NC(=O)Cn1nnc2ccccc2c1=O)c1ccccn1 | 1861097 | [C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][C][=C][C][=N][Ring1][=Branch1] | n15nnc2ccccc2c1=O.c16ccccn1.CCC46.C3(=O)C5.N34 |
Cc1nc(-c2ccc(NC(C)C(=O)NCC(C)C)cc2)cs1 | 1806262 | [C][C][=N][C][Branch2][Ring1][O][C][=C][C][=C][Branch1][P][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][=C][Ring1][S][=C][S][Ring2][Ring1][Branch1] | c17ccc6cc1.Cc1nc7cs1.C4(C)C3=O.C5C(C)C.N46.N35 |
O=C(OC1CN(c2nc3ccccc3s2)C1)C1CCC1 | 1146979 | [O][=C][Branch2][Ring1][#Branch1][O][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][Ring1][=N][C][C][C][C][Ring1][Ring2] | c16nc2ccccc2s1.C15CN6C1.C17CCC1.O=C47.O45 |
CC(C)c1nnc2sc(Cc3ccccc3N)nn12 | 1248247 | [C][C][Branch1][C][C][C][=N][N][=C][S][C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][N][Ring1][S][Ring1][=N] | c14nnc2sc5nn12.c16ccccc1N.CC4C.C56 |
CCOC(=O)c1ccccc1NC(=O)Cn1cc(CO)nn1 | 840356 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][Ring1][C][O][N][=N][Ring1][#Branch1] | c16ccccc15.n17cc8nn1.C3(=O)C7.C26=O.CC4.O24.N35.C8O |
COc1ccc(CC(=O)N2CCCC(n3nc(C)nc3C)C2)cc1 | 1010708 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][N][N][N][=C][Branch1][C][C][N][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1] | c15ccc6cc1.N14CCCC7C1.n17nc(C)nc1C.C6C4=O.CO5 |
COc1ccc(CNC(=O)NCc2cccc(F)c2)cc1O | 1828040 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1][O] | c15ccc8cc1O.c19cccc(F)c1.C34=O.CO5.C68.N36.N47.C79 |
Cc1ccc(-c2csc(NC(=O)N3CCOCC3)n2)cc1 | 1761927 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][S][C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | Cc1ccc7cc1.c17csc6n1.N15CCOCC1.C45=O.N46 |
Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCCCC1C | 19347 | [C][C][O][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C] | Cc1onc5c14.c15ccccc1Cl.N13CCCCC1C.C34=O |
CSc1cc(C(=O)N2CCC(Nc3ccccc3)CC2)ccn1 | 1549032 | [C][S][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][=C][C][=N][Ring2][Ring1][Branch1] | c18cc7ccn1.N14CCC6CC1.c15ccccc1.C47=O.CS8.N56 |
CC(C)(C)NC(=O)CSc1nncn1-c1cccc(Cl)c1 | 154164 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c15cccc(Cl)c1.c16nncn15.CC3(C)C.C2(=O)C4.N23.S46 |
CC(C)n1ncc2c(C(=O)OCC(N)=O)cc(C3CC3)nc21 | 361982 | [C][C][Branch1][C][C][N][N][=C][C][=C][Branch1][N][C][=Branch1][C][=O][O][C][C][Branch1][C][N][=O][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][Ring1][S][Ring2][Ring1][Ring1] | n17ncc2c6cc8nc21.C5C(N)=O.CC7C.C46=O.C18CC1.O45 |
COc1cc2c(cc1OC)CCN(c1ncnc3c1cnn3C)CC2 | 779771 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][C][N][Branch1][#C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][C][C][Ring2][Ring1][Branch1] | c14cc2c(cc15)CCN6CC2.c16ncnc2c1cnn2C.CO4.O5C |
CC(C)C(=O)N1CC(=O)Nc2ccc(F)cc2C1c1ccccc1 | 14352 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] | N13CC(=O)Nc2ccc(F)cc2C1c1ccccc1.CC(C)C3=O |
COc1ccc2c(CC(=O)Nc3ccc(Cl)cn3)coc2c1 | 390344 | [C][O][C][=C][C][=C][C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][O][C][Ring1][S][=C][Ring2][Ring1][Ring2] | c15ccc2c7coc2c1.c16ccc(Cl)cn1.C7C4=O.CO5.N46 |
COc1ccc2cc(NC(=O)c3cc(C)nc(N(C)C)n3)cnc2c1 | 1013164 | [C][O][C][=C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][#Branch2][C][=N][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | c15ccc2cc7cnc2c1.c18cc(C)nc6n1.C48=O.N6(C)C.CO5.N47 |
Cc1ccc(NC(=O)CCNC(=O)COc2ccc(F)cc2)nc1 | 807161 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][Ring2][Ring1][#Branch1] | Cc1ccc8nc1.c16ccc(F)cc1.C3(=O)CC7.C4(=O)C5.N38.N47.O56 |
O=C(c1n[nH]c2ccccc12)N1CCOC(c2ccccc2)C1 | 358589 | [O][=C][Branch1][=C][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] | c14n[nH]c2ccccc12.N13CCOC5C1.c15ccccc1.O=C34 |
COC(=O)C(NCc1ccc(Br)cc1)C(C)C | 925647 | [C][O][C][=Branch1][C][=O][C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Branch1][C][C][C] | C2(=O)C3C(C)C.c15ccc(Br)cc1.CO2.N34.C45 |
Cc1ccc(NC(=O)N2CCC3(CC2)OCCCO3)cc1C | 454063 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2][C] | N15CCC2(CC1)OCCCO2.Cc1ccc6cc1C.C45=O.N46 |
Cc1noc(C)c1CCC(=O)NCCn1ccc2c(Cl)cccc21 | 1515746 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2] | n15ccc2c(Cl)cccc21.Cc1noc(C)c16.C6CC3=O.C4C5.N34 |
CC1(C)Oc2cccc(N)c2N(Cc2ccccc2F)C1=O | 1068502 | [C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring2][Ring1][Ring2][=O] | CC1(C)Oc2cccc(N)c2N(C3)C1=O.c13ccccc1F |
CC1CCN(C(=O)Cn2cnc3c(oc4ccccc43)c2=O)CC1 | 66634 | [C][C][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][Branch1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring1][=N][=O][C][C][Ring2][Ring1][#Branch1] | n16cnc2c(oc3ccccc32)c1=O.CC1CCN5CC1.C5(=O)C6 |
Cc1cc(C(=O)Nc2cccc(NC(=O)Nc3ccccc3)c2)no1 | 759785 | [C][C][=C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][=N][O][Ring2][Ring1][Branch2] | c17cccc8c1.Cc1cc%10no1.c19ccccc1.C4%10=O.C56=O.N47.N58.N69 |
Cc1cn(CC(=O)N2CCn3c(C)nnc3C2)c2ccccc12 | 953438 | [C][C][=C][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1] | Cc1cn5c2ccccc12.N14CCn2c(C)nnc2C1.C5C4=O |
O=C(Nc1cccc2[nH]ccc12)C1CC(=O)N(Cc2ccccc2)C1 | 1031444 | [O][=C][Branch1][#C][N][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N] | c14cccc2[nH]ccc12.C15CC(=O)N6C1.c17ccccc1.O=C35.N34.C67 |
CC(C)(C)Oc1cc(CNC(=O)NC2CCC(CO)CC2)ccn1 | 1430997 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2][=C][C][=N][Ring2][Ring1][Ring1] | c16cc%10ccn1.C18CCC9CC1.CC5(C)C.C34=O.O56.C7%10.N37.N48.C9O |
Cc1nc(C2CCN(Cc3cccc(Cl)c3Cl)C2)cc(=O)[nH]1 | 302717 | [C][C][=N][C][Branch2][Ring1][#Branch1][C][C][C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][Ring1][=C][=C][C][=Branch1][C][=O][NH1][Ring2][Ring1][Branch1] | Cc1nc6cc(=O)[nH]1.c15cccc(Cl)c1Cl.C16CCN4C1.C45 |
CCN(C)S(=O)(=O)c1csc(C(=O)Nc2nccs2)c1 | 135291 | [C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][S][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][=N] | S5(=O)(=O)c1csc7c1.c16nccs1.N45C.C37=O.CC4.N36 |
O=C(c1ccc2c(c1)CCO2)N1CCN(CCO)CC1 | 459905 | [O][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2] | c15ccc2c(c1)CCO2.N13CCN4CC1.O=C35.C4CO |
COc1ccc(N)cc1CNC(=O)c1cc(C)ccc1C | 501709 | [C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C] | c13ccc(N)cc16.c15cc(C)ccc1C.C25=O.CO3.C46.N24 |
CC(NC(=O)c1ccoc1)C(=O)Nc1ccc(N2CCCCC2)cn1 | 1149292 | [C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][=N][Ring1][N] | c16ccc7cn1.N17CCCCC1.CC5C4=O.c18ccoc1.C38=O.N35.N46 |
N#CC1CCN(C(=O)c2ccc(F)c(F)c2F)CC1 | 425471 | [N][#C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F][C][C][Ring1][P] | c14ccc(F)c(F)c1F.N#CC1CCN3CC1.C34=O |
CC(=O)c1ccc(NCc2cc(=O)oc3cc4c(cc23)CCC4)cc1 | 1700182 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][N][C][C][=C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][O][Ring1][=Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1] | c18cc(=O)oc2cc3c(cc12)CCC3.c17ccc6cc1.CC7=O.N56.C58 |
Cc1ccc(S(C)(=O)=O)cc1C(=O)NC(C)(C)C | 573771 | [C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C] | Cc1ccc(S(C)(=O)=O)cc14.C3(C)(C)C.C24=O.N23 |
COCCn1cc(C(=O)NCCc2c(C)cc(C)cc2C)ccc1=O | 646323 | [C][O][C][C][N][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][C][=C][C][Ring2][Ring1][Ring2][=O] | c18c(C)cc(C)cc1C.n17cc6ccc1=O.C4C7.C36=O.C5C8.CO4.N35 |
Cc1cc(NC(=O)CN(C)c2ccc3ccccc3c2)n(C)n1 | 1187668 | [C][C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][Branch1][C][C][N][=Ring2][Ring1][=Branch1] | c17ccc2ccccc2c1.Cc1cc6n(C)n1.C4(=O)C5.N57C.N46 |
CN(C)C(=O)c1ccc(NC(=O)Cn2cccn2)cc1 | 651300 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][#C] | c16ccc5cc1.n17cccn1.C4(=O)C7.CN3C.C36=O.N45 |
CCOc1ccc2oc(C(=O)N3CC(C)OC(C)C3)c(C)c2c1 | 1607177 | [C][C][O][C][=C][C][=C][O][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][=C][Branch1][C][C][C][Ring1][S][=C][Ring2][Ring1][Ring2] | c16ccc2oc7c(C)c2c1.N14CC(C)OC(C)C1.C47=O.CC5.O56 |
Cn1ccc(C(=O)NC(Cc2cccs2)c2nccs2)n1 | 1785378 | [C][N][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=N][C][=C][S][Ring1][Branch1][=N][Ring2][Ring1][Ring2] | Cn1ccc5n1.c17cccs1.c16nccs1.C46C7.C35=O.N34 |
CCc1nc2n(n1)CCCC2NC(=O)c1cc(F)c(F)c(F)c1 | 1729317 | [C][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2] | c15nc2n(n1)CCCC2N3.c14cc(F)c(F)c(F)c1.C34=O.CC5 |
COC(=O)C1CCCN(C(=O)c2cccc(OCC(F)F)n2)C1 | 1734792 | [C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=N][Ring1][O][C][Ring2][Ring1][Ring1] | C18CCCN4C1.c17cccc6n1.C5C(F)F.C38=O.C47=O.CO3.O56 |
COC(=O)c1cccc(C(=O)NCc2ccnc(OC)c2)c1 | 648671 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][Ring2][Ring1][C] | c17cccc8c1.c19ccnc5c1.C37=O.C48=O.CO3.N46.C69.O5C |
CC(=O)NC(C)(C)c1noc(CN2C(=O)CSc3ccccc32)n1 | 1039870 | [C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=N][Ring1][P] | C7N1C(=O)CSc2ccccc21.c16noc7n1.C56(C)C.CC4=O.N45 |
O=C(c1cncc(-c2cc[nH]n2)n1)N1CCCCC1 | 912640 | [O][=C][Branch2][Ring1][C][C][=C][N][=C][C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][=N][Ring1][O][N][C][C][C][C][C][Ring1][=Branch1] | c14cncc5n1.N13CCCCC1.c15cc[nH]n1.O=C34 |
COCc1cccc(C(=O)NC(C)(C)C(=O)OC)c1 | 618673 | [C][O][C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][S] | c17cccc6c1.C5(C)(C)C2=O.C36=O.CO4.C47.N35.O2C |
CC(C)C(C)NC(=O)CS(=O)(=O)c1nccn1C | 639642 | [C][C][Branch1][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][N][Ring1][Branch1][C] | C2(=O)CS(=O)(=O)c1nccn1C.CC(C)C3C.N23 |
Cc1nc(-c2c[nH]c(C(=O)NC(C)c3sc(C)nc3C)c2)cs1 | 1862483 | [C][C][=N][C][Branch2][Ring1][#C][C][=C][NH1][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][=C][Ring1][P][=C][S][Ring2][Ring1][=Branch1] | c17sc(C)nc1C.Cc1nc8cs1.c18c[nH]c6c1.C46=O.C57C.N45 |
CC#CCn1nnc(-c2cccc(C(=O)OC(C)C)c2)n1 | 1568196 | [C][C][#C][C][N][N][=N][C][Branch2][Ring1][Branch1][C][=C][C][=C][C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=C][Ring1][N][=N][Ring1][P] | c17cccc5c1.n16nnc7n1.CC#CC6.C35=O.C4(C)C.O34 |
CCOC(=O)c1ccc(NCCC(=O)N(C)C)nc1 | 493201 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][N][=C][Ring1][=C] | c17ccc6nc1.C5CC3=O.C27=O.N3(C)C.CC4.O24.N56 |
COC(=O)C1CC(OC(C)=O)CN1S(=O)(=O)c1ccc(C)cc1 | 1929088 | [C][O][C][=Branch1][C][=O][C][C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][N][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | S5(=O)(=O)c1ccc(C)cc1.C16CC4CN15.C26=O.C3(C)=O.CO2.O34 |
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