SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COc1ccc(-c2cc(C(C)=O)cc(OC)c2OC)cc1 | 1252075 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][C][Branch1][Ring1][O][C][=C][Ring1][O][O][C][C][=C][Ring2][Ring1][Ring1] | c17cc6cc4c15.c13ccc7cc1.C6(C)=O.CO3.O4C.O5C |
Cc1ccn2cc(C(=O)NCCc3ccc4c(c3)OCCO4)nc2c1 | 321858 | [C][C][C][=C][N][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][=C][Ring2][Ring1][Ring2][C][=Ring2][Ring1][Branch2] | Cc1ccn2cc7nc2c1.c18ccc2c(c1)OCCO2.C57=O.C6C8.N56 |
CCOc1cc(C)c(C(=O)CN2CC(C)OC(C)C2)cc1C | 471463 | [C][C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][C][C] | c14cc(C)c6cc1C.N15CC(C)OC(C)C1.C6(=O)C5.CC3.O34 |
CNS(=O)(=O)c1cccc(CNC(=O)N2CCC2)c1 | 884486 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][C][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][=C][Ring1][=C] | S6(=O)(=O)c1cccc7c1.N14CCC1.C34=O.CN6.C57.N35 |
CCn1nnc2c(Nc3cc(Cl)ccc3OC)ncnc21 | 1596843 | [C][C][N][N][=N][C][=C][Branch1][#C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][N][=C][N][=C][Ring1][S][Ring2][Ring1][Ring1] | n17nnc2c5ncnc21.c16cc(Cl)ccc14.CC7.N56.O4C |
CCCS(=O)(=O)NC(C)c1c(C)nn(C)c1C | 686431 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C] | c14c(C)nn(C)c1C.CCCS3(=O)=O.C24C.N23 |
CCOC(=O)C1(NC(=O)C2CC(=O)N(C3CCCC3)C2)CCCC1 | 770750 | [C][C][O][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][O][C][C][C][C][Ring2][Ring1][Ring1] | C19CC(=O)N%10C1.C178CCCC1.C1%10CCCC1.C48=O.C59=O.CC6.O46.N57 |
CC(NC(=O)NCC(=O)N1CCCC1)c1ccc(OC(F)F)cc1 | 1656923 | [C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c18ccc5cc1.N14CCCC1.C7C4=O.O5C(F)F.CC68.C23=O.N26.N37 |
NC(=O)CCCNC(=O)c1cncn1-c1ccccc1 | 578795 | [N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | NC(=O)CCC3.c14cncn15.c15ccccc1.C24=O.N23 |
CC(C)(NC(=O)Cn1c(=O)cnc2ccccc21)c1cccc(F)c1 | 1118527 | [C][C][Branch1][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | n15c(=O)cnc2ccccc21.c16cccc(F)c1.CC46C.C3(=O)C5.N34 |
CNC(=O)NCC(=O)NCC(C)Oc1ccccc1Br | 1337601 | [C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | c16ccccc1Br.C7C4=O.C8C5C.C23=O.CN2.N37.N48.O56 |
COc1ccccc1CN1CCC(c2nc(-c3ccncc3)no2)C1 | 308417 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][Ring1][S] | c14ccccc16.N15CCC7C1.c17nc8no1.c18ccncc1.CO4.C56 |
O=C(c1c[nH]nc1-c1ccc(Cl)cc1)N1CCc2ccccc2C1 | 266620 | [O][=C][Branch2][Ring1][Ring1][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | N13CCc2ccccc2C1.c15ccc(Cl)cc1.c14c[nH]nc15.O=C34 |
CNCC(=O)OCc1cc(Br)ccc1C | 1117387 | [C][N][C][C][=Branch1][C][=O][O][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C] | c15cc(Br)ccc1C.C4C2=O.CN4.O23.C35 |
CCC(C)NC(=O)C1c2ccccc2C(=O)N2CCCCC12 | 1782789 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][#C][Ring1][=Branch1] | C3(=O)C1c2ccccc2C(=O)N2CCCCC12.CCC4C.N34 |
O=C(NCCc1ccc(-n2cccn2)cc1)NCc1ccco1 | 984537 | [O][=C][Branch2][Ring1][Branch1][N][C][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][N][C][C][=C][C][=C][O][Ring1][Branch1] | c18ccc9cc1.n19cccn1.c17ccco1.O=C34.C5C8.N35.N46.C67 |
CCOC(=O)c1nnsc1NC(=O)Nc1ccccc1OC | 1634747 | [C][C][O][C][=Branch1][C][=O][C][N][=N][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | c18ccccc16.c19nnsc17.C29=O.C34=O.CC5.O25.N37.N48.O6C |
O=C(CN1CCN(C(=O)C2CCCC2)CC1)N1CCCC1 | 1213034 | [O][=C][Branch2][Ring1][#Branch1][C][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][=N][N][C][C][C][C][Ring1][Branch1] | N15CCN4CC1.C16CCCC1.N13CCCC1.O=C3C5.C46=O |
Cc1ccc(CC(=O)Nc2ccccc2C(=O)N2CCCC2)cc1C | 289908 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1][C] | Cc1ccc7cc1C.c15ccccc16.N14CCCC1.C7C3=O.C46=O.N35 |
Nc1cccc2c1OCCN2C(=O)Cc1ccc(Cl)cc1 | 975927 | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | Nc1cccc2c1OCCN23.c14ccc(Cl)cc1.C3(=O)C4 |
CCC1CCCCC1NC(=O)c1sccc1N | 572861 | [C][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N] | C15CCCCC13.c14sccc1N.C24=O.CC5.N23 |
Cc1ccc(NC(=O)NCCCO)cc1C(N)=O | 1191771 | [C][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][N][C][C][C][O][C][=C][Ring1][=C][C][Branch1][C][N][=O] | Cc1ccc5cc16.C4CCO.C23=O.C6(N)=O.N25.N34 |
COc1ccc(-c2nc3cc(F)cnc3o2)cc1OC | 1066165 | [C][O][C][=C][C][=C][Branch1][P][C][=N][C][=C][C][Branch1][C][F][=C][N][=C][Ring1][#Branch1][O][Ring1][#Branch2][C][=C][Ring1][S][O][C] | c16nc2cc(F)cnc2o1.c14ccc6cc15.CO4.O5C |
CCC(=O)N1CCCn2nc(-c3cccnc3)cc2C1 | 1083683 | [C][C][C][=Branch1][C][=O][N][C][C][C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][O][C][Ring1][S] | N14CCCn2nc5cc2C1.c15cccnc1.CCC4=O |
O=C(c1ccc(F)c(F)c1)N1CCN(c2ccccc2)CC1 | 151257 | [O][=C][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | c15ccc(F)c(F)c1.N13CCN4CC1.c14ccccc1.O=C35 |
CC(Sc1ccccn1)C(=O)Nc1ncc(C(C)C)s1 | 1901421 | [C][C][Branch1][#Branch2][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][S][Ring1][Branch2] | c16ccccn1.c14ncc5s1.CC3C2=O.C5(C)C.S36.N24 |
CC(=O)NCC(=O)Nc1ncc(-c2ccccc2)s1 | 1088880 | [C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O] | c16ncc7s1.c17ccccc1.C5C4=O.CC3=O.N35.N46 |
COCC(=O)NCC#Cc1ccc(N2CCNC2=O)cc1 | 1523041 | [C][O][C][C][=Branch1][C][=O][N][C][C][#C][C][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][C][=C][Ring1][N] | C5C#Cc1ccc6cc1.N16CCNC1=O.C4C3=O.CO4.N35 |
Cc1ccc(C(=O)N2CCOCC2)cc1NC(=O)c1ccccc1C | 1115730 | [C][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | Cc1ccc6cc15.c17ccccc1C.N13CCOCC1.C36=O.C47=O.N45 |
OC(CN1CCOC(c2nccs2)C1)c1cccc(F)c1 | 1554195 | [O][C][Branch2][Ring1][Ring1][C][N][C][C][O][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][Ring1][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | N13CCOC5C1.c14cccc(F)c1.c15nccs1.OC4C3 |
Cc1ccc(NC(=O)c2ccc(C)c(C)c2O)nc1 | 1656830 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][O][N][=C][Ring2][Ring1][C] | c15ccc(C)c(C)c1O.Cc1ccc4nc1.C35=O.N34 |
COc1ccc(C)cc1Nc1cc(C(=O)N2CCCCC2)nc(C)n1 | 1509410 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=N][C][Branch1][C][C][=N][Ring1][#C] | c14ccc(C)cc16.c15cc7nc(C)n1.N13CCCCC1.C37=O.CO4.N56 |
CC(C)(C)C(O)CCNC(=O)Nc1ccc(Cl)cc1 | 1145241 | [C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][O][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | CC(C)(C)C(O)CC4.c15ccc(Cl)cc1.C23=O.N24.N35 |
O=C1CSc2ccccc2N1Cc1noc(C2CCCO2)n1 | 1451290 | [O][=C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][C][C][=N][O][C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][=N][Ring1][#Branch2] | O=C1CSc2ccccc2N1C3.c13noc4n1.C14CCCO1 |
Cc1csc2nc(CSc3ccccc3F)cc(=O)n12 | 195783 | [C][C][=C][S][C][=N][C][Branch1][N][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1][Ring1][S] | Cc1csc2nc5cc(=O)n12.c16ccccc1F.C45.S46 |
Cc1ccc2nc(C)cc(C(=O)N3CCCCC3c3cccnc3)c2c1 | 1035902 | [C][C][=C][C][=C][N][=C][Branch1][C][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2] | Cc1ccc2nc(C)cc5c2c1.N14CCCCC16.c16cccnc1.C45=O |
COc1ncc(NC(=O)Nc2ccc(F)cc2F)cn1 | 1082447 | [C][O][C][=N][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=N][Ring2][Ring1][C] | c17ccc(F)cc1F.c15ncc6cn1.C34=O.CO5.N36.N47 |
COC(=O)c1cc2c(c(CSc3nnc(N)[nH]3)c1)OCOC2 | 124914 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][Branch1][=N][C][S][C][=N][N][=C][Branch1][C][N][NH1][Ring1][=Branch1][=C][Ring1][=C][O][C][O][C][Ring1][S] | c16cc7c2c(c1)COCO2.c18nnc(N)[nH]1.C46=O.CO4.C57.S58 |
CCc1ccc(C(=O)NS(=O)(=O)N2CCc3ccccc3C2)o1 | 1003061 | [C][C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][O][Ring2][Ring1][Branch1] | N4S(=O)(=O)N1CCc2ccccc2C1.c16ccc5o1.C45=O.CC6 |
Cc1ccc(C)c(-c2cc(C)n(C3CC3)c(=O)c2C#N)c1 | 1837734 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch2][C][C][=C][Branch1][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][=Ring1][O][C][#N][=C][Ring2][Ring1][Ring2] | c15cc(C)n4c(=O)c1C#N.Cc1ccc(C)c5c1.C14CC1 |
COC(=O)c1cc(C(=O)OC(C)(C)C)n(-c2ccccc2)n1 | 815545 | [C][O][C][=Branch1][C][=O][C][C][=C][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring2][Ring1][C] | c16cc7n8n1.c18ccccc1.C5(C)(C)C.C36=O.C47=O.CO3.O45 |
O=C(CCc1cccnc1)NCc1nc(-c2ccc(F)cc2)n[nH]1 | 989121 | [O][=C][Branch1][O][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][NH1][Ring1][N] | c17ccc(F)cc1.c16cccnc1.c15nc7n[nH]1.O=C3CC6.N34.C45 |
CCC1CCC(NC(=O)NCCS(=O)(=O)c2ccccc2)CC1 | 1233805 | [C][C][C][C][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1] | C5CS(=O)(=O)c1ccccc1.C17CCC6CC1.C34=O.CC7.N36.N45 |
CCc1c(C(=O)N2CC(C)C(O)(C3CC3)C2)csc1C | 1406314 | [C][C][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][Branch1][C][O][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][#Branch2][=C][S][C][=Ring1][P][C] | N14CC(C)C(O)(C2CC2)C1.c16c5csc1C.C45=O.CC6 |
Cc1ccc(S(=O)(=O)CCC(=O)OCC#Cc2ccccc2)cc1 | 902995 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc(S(=O)(=O)CCC3=O)cc1.C4C#Cc1ccccc1.O34 |
Cn1c(=O)n(CC(=O)NCc2ccco2)c2cccnc21 | 1698827 | [C][N][C][=Branch1][C][=O][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | Cn1c(=O)n5c2cccnc21.c16ccco1.C5C3=O.N34.C46 |
CN(C)C(=O)c1ccc(C(=O)NCc2ccc(F)c(Cl)c2)cc1 | 1127213 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C] | c18ccc(F)c(Cl)c1.c16ccc7cc1.CN3C.C36=O.C47=O.N45.C58 |
COc1ccc(CN(C)C(=O)COc2cccc(C)c2)c(OC)c1 | 1624726 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | c15ccc9c7c1.c16cccc(C)c1.C3(=O)C4.N38C.CO5.C89.O46.O7C |
COc1ccccc1S(=O)(=O)CC(=O)NC1CCCC(C)C1C | 888034 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C] | c13ccccc1S(=O)(=O)CC2=O.C14CCCC(C)C1C.CO3.N24 |
COc1ccccc1OCC#CCNC(=O)c1ccccc1F | 1393329 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c14ccccc15.c17ccccc1F.C3C#CC6.C27=O.CO4.O35.N26 |
CCCn1ccc(NC(=O)c2cc(C)ccc2C)n1 | 1679924 | [C][C][C][N][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][=N][Ring1][S] | c15cc(C)ccc1C.n16ccc4n1.CCC6.C35=O.N34 |
O=C(c1cc(Br)c[nH]1)N1CCCC(c2ccn[nH]2)C1 | 495513 | [O][=C][Branch1][O][C][=C][C][Branch1][C][Br][=C][NH1][Ring1][=Branch1][N][C][C][C][C][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][C][Ring1][O] | N13CCCC5C1.c14cc(Br)c[nH]1.c15ccn[nH]1.O=C34 |
COc1ccc2c(c1)NCC(c1ccc(F)cc1)O2 | 846746 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring1][=C] | c13ccc2c(c1)NCC4O2.c14ccc(F)cc1.CO3 |
O=C(NCc1ccc(F)cc1)c1c(O)cc(F)cc1F | 1661360 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Branch1][C][O][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][F] | c14c(O)cc(F)cc1F.c15ccc(F)cc1.O=C24.N23.C35 |
O=c1c(Br)cc(-c2ccccn2)cn1-c1ccccc1 | 1401355 | [O][=C][C][Branch1][C][Br][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][N][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=c1c(Br)cc4cn13.c14ccccn1.c13ccccc1 |
CC(=O)NCCNS(=O)(=O)c1ccc(C)cc1Cl | 382195 | [C][C][=Branch1][C][=O][N][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Cl] | S5(=O)(=O)c1ccc(C)cc1Cl.CC2=O.C3C4.N23.N45 |
CCCn1nc(C(=O)N2CCN(Cc3cccnc3)CC2)ccc1=O | 528605 | [C][C][C][N][N][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][C][Ring2][Ring1][Branch1][=O] | n17nc6ccc1=O.N14CCN5CC1.c18cccnc1.CCC7.C46=O.C58 |
Cc1noc(C)c1C(=O)NC(C)c1ccc(Cl)c(Cl)c1 | 269266 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | c15ccc(Cl)c(Cl)c1.Cc1noc(C)c14.C24=O.C35C.N23 |
CC(C)N(C(=O)Cn1cc(Cl)cn1)c1ccccc1 | 823648 | [C][C][Branch1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][Cl][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | n15cc(Cl)cn1.c14ccccc1.C2(=O)C5.CC3C.N234 |
CC1CCN(C(=O)CN2CCCOC2=O)C2CCCCC12 | 1274638 | [C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][N][C][C][C][O][C][Ring1][=Branch1][=O][C][C][C][C][C][C][Ring2][Ring1][Ring2][Ring1][=Branch1] | CC1CCN3C2CCCCC12.N14CCCOC1=O.C3(=O)C4 |
O=C(NCC1COc2ccccc2O1)c1ccccc1F | 1762319 | [O][=C][Branch1][P][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | C16COc2ccccc2O1.c15ccccc1F.O=C35.N34.C46 |
Cc1cccc2nc(-c3ccc4c(c3)OCCO4)c(C(C)O)n12 | 421894 | [C][C][=C][C][=C][C][=N][C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][Branch1][=Branch1][C][Branch1][C][C][O][N][Ring2][Ring1][=Branch1][Ring2][Ring1][C] | Cc1cccc2nc6c5n12.c16ccc2c(c1)OCCO2.C5(C)O |
CCOc1nc(N2CCC(C(N)=O)CC2)ccc1N | 486144 | [C][C][O][C][=N][C][Branch1][S][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][=C][C][=C][Ring1][#C][N] | c14nc5ccc1N.N15CCC6CC1.C6(N)=O.CC3.O34 |
CCc1ccc(NC(=O)C(C)N2CC(C)OC(C)C2)cc1 | 1799766 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1] | N14CC(C)OC(C)C1.c16ccc5cc1.C3(=O)C4C.CC6.N35 |
Cc1[nH]ncc1CCCNC(=O)N1CCc2ccccc21 | 581917 | [C][C][NH1][N][=C][C][=Ring1][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N14CCc2ccccc21.Cc1[nH]ncc16.C6CC5.C34=O.N35 |
CC(C)(C)CC(=O)c1ccc2c(c1)ncn2C1CC1 | 1248737 | [C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][N][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c13ccc2c(c1)ncn24.CC(C)(C)CC3=O.C14CC1 |
CCC(C)Oc1ccccc1-c1cnn(CC)c(=O)c1CO | 1711513 | [C][C][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=Ring1][=Branch2][C][O] | c16cnn4c(=O)c15.c13ccccc16.CCC2C.O23.C4C.C5O |
CC1CCN(S(=O)(=O)c2ccc(C(=O)NCCCO)cc2)CC1 | 1577717 | [C][C][C][C][N][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][C][C][O][C][=C][Ring1][=N][C][C][Ring2][Ring1][=Branch1] | S5(=O)(=O)c1ccc6cc1.CC1CCN5CC1.C4CCO.C36=O.N34 |
CCn1c(=O)c(NCc2cc(F)ccc2F)nc2ccncc21 | 1574603 | [C][C][N][C][=Branch1][C][=O][C][Branch1][#C][N][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=N][C][=C][C][=N][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | n15c(=O)c4nc2ccncc21.c16cc(F)ccc1F.CC5.N34.C36 |
O=C(CS(=O)(=O)c1ccccc1F)NCC1CCC1 | 1859129 | [O][=C][Branch2][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][C][C][C][Ring1][Ring2] | O=C2CS(=O)(=O)c1ccccc1F.C14CCC1.N23.C34 |
Cc1ccc(CN(C)C(=O)c2ccc3c4c(cccc24)CC3)o1 | 481143 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring1][=Branch2][O][Ring2][Ring1][=Branch1] | c17ccc2c3c(cccc13)CC2.Cc1ccc8o1.N56C.C57=O.C68 |
Cc1cccc(-c2cc(C(=O)Nc3ccccc3F)n[nH]2)c1O | 184240 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][NH1][Ring1][#C][=C][Ring2][Ring1][Branch1][O] | Cc1cccc7c1O.c15ccccc1F.c17cc6n[nH]1.C46=O.N45 |
Cc1noc(NC(=O)C2CC2c2ccccc2C(F)(F)F)n1 | 1229756 | [C][C][=N][O][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=N][Ring2][Ring1][Branch1] | c17ccccc16.Cc1noc4n1.C15CC17.C6(F)(F)F.C35=O.N34 |
CC(C)N(C(=O)Cc1ccc(Cl)cc1)C1CCOCC1 | 1184784 | [C][C][Branch1][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][O][C][C][Ring1][=Branch1] | c15ccc(Cl)cc1.C14CCOCC1.C2(=O)C5.CC3C.N234 |
Cc1nc(-c2ccco2)ccc1C(=O)Nc1ccc(-n2ccnc2)nc1 | 944978 | [C][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=C][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][=C][Ring1][O] | Cc1nc7ccc15.c14ccc6nc1.c17ccco1.n16ccnc1.C35=O.N34 |
Cc1cc(C(=O)N2CCN(CC3=CCCOC3)CC2)c(C)o1 | 1426905 | [C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][C][O][C][Ring1][=Branch1][C][C][Ring1][=N][=C][Branch1][C][C][O][Ring2][Ring1][Branch1] | Cc1cc6c(C)o1.N14CCN5CC1.C5C1=CCCOC1.C46=O |
O=C(Cc1ccc(F)cc1)NCCNC(=O)Nc1ccccn1 | 891136 | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1] | c18ccc(F)cc1.c17ccccn1.O=C2C8.C5C6.C34=O.N25.N36.N47 |
CNS(=O)(=O)c1cc(NC(=O)C2CCCO2)ccc1C | 160347 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][=C][C][=C][Ring1][=C][C] | S4(=O)(=O)c1cc5ccc1C.C16CCCO1.C36=O.CN4.N35 |
CC(C)C(=O)NCc1cccc(NC(=O)CCN2CCOCC2)c1 | 763413 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][P] | c18cccc7c1.N16CCOCC1.CC(C)C3=O.C4(=O)CC6.N35.C58.N47 |
COCCOCC1NCCc2ccc(OC)c(OC)c21 | 1528517 | [C][O][C][C][O][C][C][N][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][Ring1][=C] | C5C1NCCc2ccc6c7c21.C3C4.CO3.O45.O6C.O7C |
O=C(Nc1ccnc2ncnn12)C1CC1c1ccccc1Cl | 1468282 | [O][=C][Branch1][#C][N][C][=C][C][=N][C][=N][C][=N][N][Ring1][=Branch2][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c14ccnc2ncnn12.c16ccccc1Cl.C15CC16.O=C35.N34 |
Cc1sc2ncnc(N3CCCN(S(C)(=O)=O)CC3)c2c1C | 357548 | [C][C][S][C][=N][C][=N][C][Branch2][Ring1][Ring2][N][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][O][=C][Ring1][P][C][=Ring2][Ring1][Ring2][C] | Cc1sc2ncnc5c2c1C.N15CCCN4CC1.S4(C)(=O)=O |
CCC(CC)N(CCO)c1ccc(N)c(OC)n1 | 570764 | [C][C][C][Branch1][Ring1][C][C][N][Branch1][Ring2][C][C][O][C][=C][C][=C][Branch1][C][N][C][Branch1][Ring1][O][C][=N][Ring1][=Branch2] | c15ccc(N)c2n1.CCC3CC.N345.C4CO.O2C |
Cc1nc(NC2CC2)c2nnn(Cc3ccccc3Cl)c2n1 | 1812964 | [C][C][=N][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=C][N][=N][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][=N][=N][Ring2][Ring1][Branch1] | Cc1nc4c2nnn6c2n1.c17ccccc1Cl.C15CC1.N45.C67 |
CCN1CCN(C)C2(CCN(C(=O)CC(F)(F)F)CC2)C1=O | 1515533 | [C][C][N][C][C][N][Branch1][C][C][C][Branch2][Ring1][#Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][=N][C][Ring2][Ring1][Ring1][=O] | N14CCN(C)C2(CCN3CC2)C1=O.C3(=O)CC(F)(F)F.CC4 |
CC1CCCN(S(=O)(=O)N2CCC(CC(N)=O)CC2)C1 | 656164 | [C][C][C][C][C][N][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][Ring1][#Branch2][C][Ring2][Ring1][Ring1] | CC1CCCN(S(=O)(=O)N2CCC3CC2)C1.C3C(N)=O |
Nc1cnc2ccc(C(=O)NCC(=O)c3ccc(F)cc3)cn2c1=O | 457390 | [N][C][=C][N][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][N][Ring2][Ring1][Ring1][C][Ring2][Ring1][#Branch1][=O] | Nc1cnc2ccc6cn2c1=O.c17ccc(F)cc1.C5C7=O.C46=O.N45 |
Cc1ncsc1C(=O)Nc1cccc(OCC(=O)N(C)C)c1 | 759375 | [C][C][N][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][N][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][=N] | c16cccc5c1.Cc1ncsc17.C4C3=O.C27=O.N3(C)C.N26.O45 |
O=C(CNC(=O)c1ccco1)OCc1ccc(Br)cc1 | 14639 | [O][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][O][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c17ccc(Br)cc1.c16ccco1.O=C2C5.C36=O.N35.O24.C47 |
O=c1cc(CO)occ1OCCCOc1ccc(Cl)cc1 | 473316 | [O][=C][C][=C][Branch1][Ring1][C][O][O][C][=C][Ring1][Branch2][O][C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | O=c1cc6occ14.c15ccc(Cl)cc1.C2CC3.C6O.O24.O35 |
CC(C)n1c(C(=O)NCC(=O)N(C)C)cc2sccc21 | 546261 | [C][C][Branch1][C][C][N][C][Branch1][S][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][S][C][=C][C][=Ring1][Branch1][Ring1][P] | n17c6cc2sccc21.C5C4=O.CC7C.C36=O.N4(C)C.N35 |
COc1ccccc1C(O)CCNc1ccc(NC(C)=O)cc1 | 715433 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][C][N][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2] | c13ccccc17.c15ccc6cc1.C7(O)CC4.C2(C)=O.CO3.N45.N26 |
NS(=O)(=O)c1cc(C(=O)N2CCCC2Cn2cccn2)cs1 | 1017366 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][C][=C][C][=N][Ring1][Branch1][=C][S][Ring2][Ring1][C] | NS(=O)(=O)c1cc4cs1.N13CCCC16.n15cccn1.C34=O.C56 |
COc1cccc2c1cc(C(=O)N(C)Cc1ccccc1)n2C | 544219 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][S][C] | c14cccc2c1cc6n2C.c17ccccc1.C36=O.N35C.CO4.C57 |
CC1CCCC(OCc2cccc(NC(=O)c3cc[nH]n3)c2)C1 | 849709 | [C][C][C][C][C][C][Branch2][Ring1][=Branch2][O][C][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1][=C][Ring1][=C][C][Ring2][Ring1][=Branch1] | CC1CCCC6C1.c19cccc7c1.c18cc[nH]n1.C48=O.O56.C59.N47 |
CCc1ccc(S(=O)(=O)N2CCC(O)CC2)cc1 | 313313 | [C][C][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][=C][Ring1][S] | c14ccc(S3(=O)=O)cc1.N13CCC(O)CC1.CC4 |
CCCC(C)(NS(=O)(=O)c1cccc2cnccc12)C(=O)OC | 566279 | [C][C][C][C][Branch1][C][C][Branch2][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C] | S5(=O)(=O)c1cccc2cnccc12.CCCC4(C)C3=O.N45.O3C |
COc1ccc2cc(CN3CCOC(c4nccs4)C3)ccc2c1 | 1437099 | [C][O][C][=C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][C][O][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][Ring1][O][C][=C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | c15ccc2cc7ccc2c1.N16CCOC8C1.c18nccs1.CO5.C67 |
CC(O)(CNC(=O)c1cccc2c1OCCO2)c1ccc(F)cc1 | 1319969 | [C][C][Branch1][C][O][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15cccc2c1OCCO2.c16ccc(F)cc1.CC6(O)C4.C35=O.N34 |
O=C(c1cc(-c2ccncc2)on1)N1CCOc2ccccc21 | 1536345 | [O][=C][Branch2][Ring1][C][C][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][O][N][=Ring1][O][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N13CCOc2ccccc21.c14cc5on1.c15ccncc1.O=C34 |
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