SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
c1cc2c(c(C3CCCN3Cc3cncs3)c1)OCCO2 | 1439014 | [C][=C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][S][C][C][C][C][N][Ring1][Branch1][C][C][=C][N][=C][S][Ring1][Branch1][=C][Ring1][P][O][C][C][O][Ring2][Ring1][Ring1] | c1cc6c2c(c1)OCCO2.C16CCCN14.c15cncs1.C45 |
O=C(Nc1ccc(Cl)c2ncccc12)c1ccccn1 | 386676 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][C][Cl][C][=N][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] | c14ccc(Cl)c2ncccc12.c15ccccn1.O=C35.N34 |
O=C(NCC(O)c1ccc2c(c1)OCCO2)C1CCCO1 | 1838072 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][C][C][O][Ring1][Branch1] | c16ccc2c(c1)OCCO2.C15CCCO1.C4C6O.O=C35.N34 |
Cn1cc(NC(=O)Nc2nc3ccc(F)cn3n2)cn1 | 1549458 | [C][N][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][N][=C][C][=C][C][Branch1][C][F][=C][N][Ring1][#Branch1][N][=Ring1][#Branch2][C][=N][Ring2][Ring1][Ring1] | c16nc2ccc(F)cn2n1.Cn1cc7cn1.C45=O.N47.N56 |
O=C(COc1ccc2ccccc2c1)NCCC(O)c1cccs1 | 1145557 | [O][=C][Branch1][P][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][C][C][Branch1][C][O][C][=C][C][=C][S][Ring1][Branch1] | c15ccc2ccccc2c1.C6CC7O.c17cccs1.O=C3C4.O45.N36 |
CNC(=O)c1ccccc1OCc1nc(-c2cccc(OC)c2)no1 | 1190512 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=N][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=N][O][Ring1][=N] | c17ccccc15.c19cccc6c1.c18nc9no1.C37=O.CN3.O45.C48.O6C |
CN(Cc1ccccc1)C(=O)C1CCCCC1CO | 705179 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][O] | C14CCCCC15.c16ccccc1.CN23.C24=O.C36.C5O |
CC(C(=O)N1CCCCC1)N1CCN(CC(O)C(F)(F)F)CC1 | 1550315 | [C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][N][C][C][N][Branch1][=C][C][C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][=N] | N13CCN4CC1.C4C(O)C(F)(F)F.N12CCCCC1.CC3C2=O |
COc1ccc(Cl)cc1CN(C)C(=O)NCc1ccco1 | 1046300 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | c14ccc(Cl)cc18.c17ccco1.N25C.C23=O.CO4.C58.N36.C67 |
CC(C)(C)NC(=O)CNC(=O)Cc1ccc(F)c(F)c1 | 1728065 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c16ccc(F)c(F)c1.CC4(C)C.C2(=O)C5.C3(=O)C6.N24.N35 |
N#Cc1ccc(OCC(=O)N2CCC(CC(N)=O)CC2)cc1 | 1835709 | [N][#C][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | N#Cc1ccc5cc1.N13CCC6CC1.C4C3=O.C6C(N)=O.O45 |
CN1CCN(C(=O)CCCNC(=O)C2CC2)CC1 | 1831278 | [C][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][P] | CN1CCN3CC1.C3(=O)CCC5.C46=O.C16CC1.N45 |
CCNC(=O)c1ccc(CNC(=O)c2cnc3ccc(C)cn23)cc1 | 1382999 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][Branch1][C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | c18cnc2ccc(C)cn12.c19ccc%10cc1.C49=O.C58=O.CC6.N46.C7%10.N57 |
CC(C)c1nc(CN(C)C(=O)c2cnn(Cc3ccccc3)c2)no1 | 1241137 | [C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][=N][O][Ring2][Ring1][=Branch1] | c18nc9no1.c16cnn7c1.c1%10ccccc1.CC8C.N45C.C46=O.C59.C7%10 |
CC(C)(C)NC(=O)c1oc2ccccc2c1NC(=O)C1CC1 | 148303 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1] | c17oc2ccccc2c16.CC5(C)C.C37=O.C48=O.C18CC1.N35.N46 |
O=C(CSc1c(Cl)cccc1Cl)NCC1CCCO1 | 204189 | [O][=C][Branch1][#C][C][S][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][N][C][C][C][C][C][O][Ring1][Branch1] | c16c(Cl)cccc1Cl.C15CCCO1.O=C2C4.S46.N23.C35 |
Cn1cc(S(=O)(=O)Nc2cccc(C#N)c2)cc1C(N)=O | 398249 | [C][N][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][Ring1][P][C][Branch1][C][N][=O] | Cn1cc(S3(=O)=O)cc15.c14cccc(C#N)c1.C5(N)=O.N34 |
COc1ccc(C(=O)CSc2nc(CC(C)C)n[nH]2)cc1 | 1850111 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=N][NH1][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1] | c13ccc5cc1.c17nc6n[nH]1.C5(=O)C4.C6C(C)C.CO3.S47 |
Cn1c(=O)c2cc(NC(=O)c3ccccc3)c(=O)oc2n(C)c1=O | 1589575 | [C][N][C][=Branch1][C][=O][C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=Ring1][S][N][Branch1][C][C][C][Ring2][Ring1][=Branch1][=O] | Cn1c(=O)c2cc5c(=O)oc2n(C)c1=O.c16ccccc1.C46=O.N45 |
COCC1CN(S(=O)(=O)c2cccc(C)c2)Cc2cncn2C1 | 1513339 | [C][O][C][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=C][N][=C][N][Ring1][Branch1][C][Ring2][Ring1][Ring2] | C15CN4Cc2cncn2C1.S4(=O)(=O)c1cccc(C)c1.CO3.C35 |
CCOCCC1(CNC(=O)N2CCCC(O)C2)CCCC1 | 1460660 | [C][C][O][C][C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][C][Ring1][#Branch1][C][C][C][C][Ring1][S] | N14CCCC(O)C1.C189CCCC1.C6C8.C34=O.CC5.O56.C79.N37 |
COc1ccc(NC(=O)c2cc(Cl)ccn2)cc1F | 488635 | [C][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=N][Ring1][#Branch1][C][=C][Ring1][S][F] | c14ccc5cc1F.c16cc(Cl)ccn1.C36=O.CO4.N35 |
O=C(Nc1ccsc1)c1csnc1C(F)F | 511937 | [O][=C][Branch1][=Branch2][N][C][C][=C][S][C][=Ring1][Branch1][C][=C][S][N][=C][Ring1][Branch1][C][Branch1][C][F][F] | c14csnc15.c13ccsc1.O=C24.C5(F)F.N23 |
O=C(c1ccco1)N(Cc1ccc(F)cc1)Cc1ccco1 | 399176 | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][=C][C][=C][O][Ring1][Branch1] | c17ccc(F)cc1.c15ccco1.c16ccco1.O=C25.N234.C37.C46 |
Cc1nc(CN2CCN(C(=O)c3c(C)noc3C)CC2)cs1 | 568440 | [C][C][=N][C][Branch2][Ring1][O][C][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][C][Ring1][#C][=C][S][Ring2][Ring1][Branch1] | N15CCN4CC1.c16c(C)noc1C.Cc1nc7cs1.C46=O.C57 |
CCC1CCC(C(=O)NC(C(=O)NCc2ccncc2)C(C)C)CC1 | 198285 | [C][C][C][C][C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][C][Ring2][Ring1][#Branch1] | C18CCC7CC1.C5(C4=O)C(C)C.c19ccncc1.C37=O.CC8.N35.N46.C69 |
COc1cc(C(=O)NC2CCC(O)CC2)ccc1OC(C)C | 712839 | [C][O][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][=C][Ring1][S][O][C][Branch1][C][C][C] | c15cc8ccc16.C17CCC(O)CC1.C38=O.C4(C)C.CO5.N37.O46 |
CCNc1cncc(S(=O)(=O)NC(C)(C)CC(C)(C)C)c1 | 845467 | [C][C][N][C][=C][N][=C][C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][C] | c15cncc(S4(=O)=O)c1.C3(C)(C)CC(C)(C)C.CC2.N25.N34 |
CCc1nnc(NC(=O)CNc2cccc(C(F)(F)F)c2)s1 | 1050800 | [C][C][C][=N][N][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][S][Ring2][Ring1][Ring2] | c16cccc8c1.c17nnc5s1.C3(=O)C4.C8(F)(F)F.CC7.N35.N46 |
Cc1ccc(NCC(=O)N(C)CC(=O)NC2CC2)cc1F | 1630173 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Ring1][F] | Cc1ccc7cc1F.C5C3=O.C6C4=O.N36C.C18CC1.N57.N48 |
Cc1ccc(O)c(NC(=O)CN(C)S(=O)(=O)c2ccccc2)c1 | 1870608 | [C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | S5(=O)(=O)c1ccccc1.Cc1ccc(O)c6c1.C3(=O)C4.N45C.N36 |
CCC(CC)c1nnc(NC(=O)c2cc(C(N)=O)cs2)s1 | 1841652 | [C][C][C][Branch1][Ring1][C][C][C][=N][N][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][S][Ring1][Branch2][S][Ring1][S] | c17nnc4s1.c15cc6cs1.CCC7CC.C35=O.C6(N)=O.N34 |
COc1cccc(C2CC(=O)Nc3c2c(C)nn3C)c1OC(C)C | 1005849 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Ring1][#Branch1][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=C][Ring2][Ring1][C][O][C][Branch1][C][C][C] | c15cccc(C2CC(=O)Nc3c2c(C)nn3C)c16.C4(C)C.CO5.O46 |
Cc1ccc(CNC(=O)c2cnc(C)nc2C)cc1 | 1620079 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][C] | c15cnc(C)nc1C.Cc1ccc6cc1.C35=O.C46.N34 |
Cc1ccc(C)c(NC2=NCC(=O)N2c2ccc3c(c2)OCCO3)c1 | 44431 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][N][N][C][=N][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][Ring2][Ring1][Branch2] | c15ccc2c(c1)OCCO2.Cc1ccc(C)c4c1.N4C1=NCC(=O)N15 |
Cn1nc(C2CCCN(Cc3ccccc3Cl)C2)c2cccnc21 | 302931 | [C][N][N][=C][Branch2][Ring1][Branch1][C][C][C][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | Cn1nc6c2cccnc21.C16CCCN4C1.c15ccccc1Cl.C45 |
COC(=O)c1c(Cl)ccc(C)c1NC(=O)c1ccco1 | 1219576 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | c16c(Cl)ccc(C)c14.c15ccco1.C26=O.C35=O.CO2.N34 |
CC(=O)Nc1ccc(OS(=O)(=O)c2c(C)cc(C)cc2C)cc1 | 66171 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][C][=C][Ring2][Ring1][Ring1] | O4S(=O)(=O)c1c(C)cc(C)cc1C.c15ccc4cc1.CC3=O.N35 |
Cc1cnc(NC(=O)CNC(=O)c2cccc(F)c2)s1 | 192810 | [C][C][=C][N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][S][Ring2][Ring1][Ring1] | c17cccc(F)c1.Cc1cnc6s1.C3(=O)C5.C47=O.N36.N45 |
Nc1cc(=O)[nH]c(SCC(=O)N2CCCc3ccccc32)n1 | 1771777 | [N][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=N][Ring2][Ring1][Branch1] | N14CCCc2ccccc21.Nc1cc(=O)[nH]c6n1.C5C4=O.S56 |
CNS(=O)(=O)c1ccc(C(=O)NCCCOC)o1 | 433878 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][O][C][O][Ring1][=N] | S5(=O)(=O)c1ccc6o1.C4CC3.C26=O.CN5.N24.O3C |
CCCOc1ccc(S(=O)(=O)N2CCCN(C(C)=O)CC2)cc1 | 531500 | [C][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | c15ccc(S6(=O)=O)cc1.N16CCCN3CC1.CCC4.C3(C)=O.O45 |
O=C(CCc1nc(-c2ccoc2)no1)Nc1nc2ccc(F)cn2n1 | 1286172 | [O][=C][Branch2][Ring1][Ring1][C][C][C][=N][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=N][O][Ring1][#Branch2][N][C][N][=C][C][=C][C][Branch1][C][F][=C][N][Ring1][#Branch1][N][=Ring1][#Branch2] | c14nc2ccc(F)cn2n1.c15nc6no1.O=C3CC5.c16ccoc1.N34 |
CC(C)(C)OC(=O)N1CCCC1C(=O)Nc1ccc(F)cc1Cl | 900608 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl] | c16ccc(F)cc1Cl.N13CCCC17.CC5(C)C.C23=O.C47=O.O25.N46 |
O=C(NC1CC(=O)N(C2Cc3ccccc3C2)C1)c1ccsc1 | 230401 | [O][=C][Branch2][Ring1][O][N][C][C][C][=Branch1][C][=O][N][Branch1][=C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#C][C][C][=C][S][C][=Ring1][Branch1] | C17Cc2ccccc2C1.C15CC(=O)N7C1.c16ccsc1.O=C46.N45 |
CC(C)c1ccc(C(NCC(F)(F)F)C(N)=O)cc1 | 497064 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][Branch1][O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][N][=O][C][=C][Ring1][S] | c14ccc5cc1.C25C(N)=O.C3C(F)(F)F.CC4C.N23 |
O=C(CSc1nnc(C2CC2)n1C1CC1)NCc1ccco1 | 162381 | [O][=C][Branch2][Ring1][=Branch1][C][S][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C][C][C][Ring1][Ring1][N][C][C][=C][C][=C][O][Ring1][Branch1] | c18nnc9n17.c16ccco1.O=C3C5.C19CC1.C17CC1.S58.N34.C46 |
COC(=O)CSc1nc(-c2cccnc2)n[nH]1 | 131257 | [C][O][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][NH1][Ring1][O] | c15nc6n[nH]1.c16cccnc1.C3(=O)C4.CO3.S45 |
CC(C)c1noc(-c2ccc(NC(=O)CCN3CCCC3=O)cc2)n1 | 1109984 | [C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][P][=N][Ring2][Ring1][=Branch1] | c18ccc5cc1.c17noc8n1.N16CCCC1=O.C4(=O)CC6.CC7C.N45 |
Cc1noc(CCC(=O)Nc2ccc(NC(=O)C(C)C)cc2)n1 | 1056778 | [C][C][=N][O][C][Branch2][Ring1][N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring1][N][=N][Ring2][Ring1][=Branch1] | c15ccc6cc1.Cc1noc7n1.C7CC3=O.C4(=O)C(C)C.N35.N46 |
CCCC(=O)NCC(=O)c1ccc(OC)c(C(C)C)c1 | 707878 | [C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][O] | c15ccc3c6c1.CCCC2=O.C4C5=O.C6(C)C.N24.O3C |
CS(=O)(=O)Nc1ccc(-c2nccs2)cc1 | 431213 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][O] | c14ccc5cc1.c15nccs1.CS3(=O)=O.N34 |
CN(CCOCc1ccccc1)C(=O)c1[nH]nc2c1CCCC2 | 1922962 | [C][N][Branch1][=N][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][NH1][N][=C][C][=Ring1][Branch1][C][C][C][C][Ring1][=Branch1] | c17[nH]nc2c1CCCC2.c18ccccc1.CN36.C6C4.C37=O.O45.C58 |
NC(=O)CNC(=O)Cc1csc(-c2cccs2)n1 | 959943 | [N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2] | c15csc6n1.c16cccs1.NC(=O)C4.C3(=O)C5.N34 |
COc1ccc(C#N)cc1NC(=O)N(C)Cc1ccco1 | 717346 | [C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][O][Ring1][Branch1] | c14ccc(C#N)cc16.c17ccco1.C23=O.N35C.CO4.N26.C57 |
COc1ccc(OCC(=O)NCC2(O)CCc3ccccc32)cc1 | 1147700 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch1] | C8C1(O)CCc2ccccc21.c16ccc7cc1.C5C4=O.CO6.O57.N48 |
COc1ccc(CCCNc2ccccc2N2CCOCC2)cc1O | 1113562 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1][O] | c13ccc7cc1O.c15ccccc16.N16CCOCC1.C7CC4.CO3.N45 |
O=C(Nc1ccc2c(c1)C(=O)CCC2)c1ccc(OCC(F)F)nc1 | 1386593 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Branch2][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][F][F][N][=C][Ring1][O] | c16ccc2c(c1)C(=O)CCC2.c17ccc5nc1.C4C(F)F.O=C37.N36.O45 |
Cc1nc(NC(=O)CNC(=O)c2ccc(C#N)cc2)sc1C | 941625 | [C][C][N][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][S][C][=Ring2][Ring1][Ring2][C] | c17ccc(C#N)cc1.Cc1nc6sc1C.C3(=O)C5.C47=O.N36.N45 |
COc1cccc(C(N)c2nc3c(s2)CCCC3)c1 | 550880 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][Branch1][C][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring1][P] | c15nc2c(s1)CCCC2.c14cccc6c1.C56N.CO4 |
CC(=O)Nc1ccc(C#CCNC(=O)COc2ccc(F)cc2)cc1 | 1753865 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch1][C][#C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1] | c18ccc(C#CC7)cc1.c16ccc(F)cc1.C4(=O)C5.CC3=O.N38.N47.O56 |
Cc1cc(C(=O)OCCNC(=O)c2ccncc2)c(C)s1 | 1851055 | [C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Branch1][C][C][S][Ring2][Ring1][Ring2] | Cc1cc7c(C)s1.c18ccncc1.C37=O.C5C6.C48=O.O35.N46 |
COC(=O)c1ccccc1Cn1ccnc1-c1cccs1 | 1254329 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1] | c13ccccc15.n14ccnc16.c16cccs1.C23=O.CO2.C45 |
CC(C)Oc1ncccc1CNc1cc(N2CCCC2CO)ncn1 | 1016772 | [C][C][Branch1][C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][Branch1][#Branch2][N][C][C][C][C][Ring1][Branch1][C][O][=N][C][=N][Ring1][=N] | c14ncccc19.c16cc7ncn1.N17CCCC18.CC3C.O34.C59.N56.C8O |
N#CC1(C(=O)Nc2c(F)cccc2F)CCCC1 | 596866 | [N][#C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][C][C][C][Ring1][S] | c14c(F)cccc1F.N#CC15CCCC1.C35=O.N34 |
CC(=O)c1cc(F)ccc1OS(=O)(=O)c1ccccc1F | 1616298 | [C][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | O2S(=O)(=O)c1ccccc1F.c13cc(F)ccc12.CC3=O |
COc1cccc(CCC(=O)Nc2cccc(C)c2C(N)=O)c1 | 1225390 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Branch1][C][N][=O][=C][Ring2][Ring1][Branch1] | c15cccc(C)c16.c14cccc7c1.C7CC3=O.C6(N)=O.CO4.N35 |
CC(=O)c1ccc(NC(=O)c2ccc(C(N)=O)nc2)cc1C | 1367110 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][N][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][C] | c16ccc4cc1C.c17ccc5nc1.CC6=O.C37=O.C5(N)=O.N34 |
O=C1NC2(CC3CCC2N3C(=O)c2ccncc2)Nc2ccccc21 | 220895 | [O][=C][N][C][Branch2][Ring1][#Branch1][C][C][C][C][C][Ring1][=Branch1][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2] | O=C1NC2(CC3CCC2N34)Nc2ccccc21.c15ccncc1.C45=O |
O=C(NCc1csc2ccccc12)c1cnccn1 | 792727 | [O][=C][Branch1][S][N][C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][N][=C][C][=N][Ring1][=Branch1] | c16csc2ccccc12.c15cnccn1.O=C35.N34.C46 |
NC(=O)C1CCN(c2ncnc3sc(-c4ccccc4)cc23)C1 | 731043 | [N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Branch2][C][=N][C][=N][C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring1][#C][=Ring1][O][C][Ring2][Ring1][Ring2] | c15ncnc2sc7cc12.C16CCN5C1.c17ccccc1.NC6=O |
Cc1cc2nc(C(=O)N3CC4C5CCC(CC5)C4C3)cc(C)n2n1 | 976600 | [C][C][C][=C][N][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][Ring1][Branch2][C][Ring1][O][C][=C][Branch1][C][C][N][Ring2][Ring1][Ring2][N][=Ring2][Ring1][#Branch1] | Cc1cc2nc7cc(C)n2n1.N16CC2C3CCC(CC3)C2C1.C67=O |
CCC(C)C(=O)NCC1Cc2cccc(-c3ncccn3)c2O1 | 1785499 | [C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][N][O][Ring1][#C] | C16Cc2cccc7c2O1.CCC(C)C4=O.c17ncccn1.N45.C56 |
COc1ccc(C(=O)NCCc2ccccn2)c(O)c1 | 315823 | [C][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][O][=C][Ring2][Ring1][C] | c14ccc6c(O)c1.c17ccccn1.C36=O.C5C7.CO4.N35 |
CN(Cc1ccc2c(c1)OCO2)C(=O)c1cccc(N)c1 | 494679 | [C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1] | c16ccc2c(c1)OCO2.c15cccc(N)c1.CN34.C35=O.C46 |
CC1CCC(C)N(C(=O)c2ccccc2S(=O)(=O)C(C)C)C1 | 1479594 | [C][C][C][C][C][Branch1][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C][C][Ring2][Ring1][Branch1] | c14ccccc1S(=O)(=O)C(C)C.CC1CCC(C)N3C1.C34=O |
O=C(NCC1CCN(S(=O)(=O)c2cccnc2)CC1)C1CCC1 | 966521 | [O][=C][Branch2][Ring1][N][N][C][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][#C][C][C][C][C][Ring1][Ring2] | S5(=O)(=O)c1cccnc1.C17CCN5CC1.C16CCC1.O=C36.N34.C47 |
CC(Oc1ccc2c(c1)CCC2)C(=O)Nc1ccc2c(c1)OCCO2 | 396664 | [C][C][Branch1][P][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c16ccc2c(c1)OCCO2.c15ccc2c(c1)CCC2.CC4C3=O.O45.N36 |
CC(NC(=O)c1cccc(-n2cccn2)c1)C1=CCCCC1 | 1157245 | [C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O][C][=C][C][C][C][C][Ring1][=Branch1] | CC4C1=CCCCC1.c15cccc6c1.n16cccn1.C35=O.N34 |
CCC1CCCCN1S(=O)(=O)c1cccc(F)c1 | 790846 | [C][C][C][C][C][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | S2(=O)(=O)c1cccc(F)c1.C13CCCCN12.CC3 |
Cc1cc(OCC(=O)NCc2ccc(F)cc2)nc(N2CCCC2)n1 | 1701811 | [C][C][=C][C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][Ring2][Ring1][Branch2] | Cc1cc5nc7n1.c18ccc(F)cc1.N17CCCC1.C4C3=O.O45.N36.C68 |
CCN(Cc1ccco1)C(=O)NC(C)c1nncn1C | 1653865 | [C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][N][=C][N][Ring1][Branch1][C] | c18nncn1C.c17ccco1.N245.C23=O.C68C.CC4.C57.N36 |
COc1ccc(-c2n[nH]c(SCC(=O)NCc3ccco3)n2)cc1 | 1768827 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=N][NH1][C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | c15ccc%10cc1.c1%10n[nH]c9n1.c18ccco1.C7C4=O.CO5.S79.N46.C68 |
O=C(NC1CCc2c(F)cccc21)c1ccc(F)cc1 | 668295 | [O][=C][Branch2][Ring1][C][N][C][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | N3C1CCc2c(F)cccc21.c14ccc(F)cc1.O=C34 |
O=C(Cc1ccccc1)NCC(=O)Nc1cccc(-c2cn[nH]c2)c1 | 1389410 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][=C][Ring1][O] | c16cccc8c1.c17ccccc1.c18cn[nH]c1.O=C3C7.C5C4=O.N35.N46 |
CC(C)N1CC(C(=O)Oc2ccc(C#N)cc2)CC1=O | 1191832 | [C][C][Branch1][C][C][N][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][Ring1][S][=O] | c14ccc(C#N)cc1.N16CC5CC1=O.CC6C.C35=O.O34 |
CN(C)C(=O)CCS(=O)(=O)c1ccncc1N | 719943 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][N] | C2(=O)CCS(=O)(=O)c1ccncc1N.CN2C |
COc1ccc(NC(=O)COc2ccccc2C#N)cc1Cl | 81395 | [C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=C][Ring2][Ring1][Ring1][Cl] | c15ccc7cc1Cl.c16ccccc1C#N.C3(=O)C4.CO5.N37.O46 |
COC(=O)c1ccc(C(C)Sc2nnc(C(F)(F)F)n2N)o1 | 420688 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][C][Branch1][C][C][S][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Ring1][=Branch2][N][O][Ring2][Ring1][C] | c18nnc7n1N.c15ccc6o1.C7(F)(F)F.C35=O.C46C.CO3.S48 |
COC(=O)c1ccccc1C(=O)N1CC2(COC(C)(C)OC2)C1 | 967871 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][=C][C][O][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][Branch2][C][Ring1][O] | N14CC2(COC(C)(C)OC2)C1.c15ccccc16.C35=O.C46=O.CO3 |
O=C(NCCCOC1CCCC1)c1cnc(C2CCCO2)s1 | 1347892 | [O][=C][Branch1][=N][N][C][C][C][O][C][C][C][C][C][Ring1][Branch1][C][=C][N][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2] | c17cnc8s1.C15CCCC1.C18CCCO1.C6CC4.O=C37.N36.O45 |
O=C(Nc1cccc(Cn2cccn2)c1)c1n[nH]c2ccccc12 | 518274 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][N][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c15n[nH]c2ccccc12.c14cccc7c1.n16cccn1.O=C35.N34.C67 |
CCCC(=O)N1CCc2ccc(C(O)CC)cc2C1 | 800925 | [C][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][#Branch1][C][Branch1][C][O][C][C][C][=C][Ring1][#Branch2][C][Ring1][=C] | N13CCc2ccc4cc2C1.CCCC3=O.C4(O)CC |
O=C(Nc1cc(CO)ccn1)c1ccccc1Cl | 1703108 | [O][=C][Branch1][=C][N][C][=C][C][Branch1][Ring1][C][O][=C][C][=N][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c13cc5ccn1.c14ccccc1Cl.O=C24.N23.C5O |
CN(C)C(=O)C(O)c1ccc(-c2ccccc2)cc1 | 1162052 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N] | c14ccc5cc1.c15ccccc1.C3(=O)C4O.CN3C |
COC(=O)c1n[nH]c2ccc(NC(=O)CC(C)(C)C)cc12 | 378879 | [C][O][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][P][Ring1][=C] | c16n[nH]c2ccc5cc12.C4(=O)CC(C)(C)C.C36=O.CO3.N45 |
CCCNC(=O)c1cnc(-c2ccc(F)cc2)nc1N1CCOCC1 | 468625 | [C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][Ring1][=N][N][C][C][O][C][C][Ring1][=Branch1] | c16cnc7nc15.c17ccc(F)cc1.N15CCOCC1.CCC4.C36=O.N34 |
CCN1CCN(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)C1=O | 1811862 | [C][C][N][C][C][N][Branch2][Ring1][#C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring1][P][C][Ring2][Ring1][=Branch1][=O] | c16ccc2c(c1)OCO2.N17CCN8C1=O.C18CCN5CC1.C56=O.CC7 |
CS(=O)(=O)c1ccc(NC(=O)CCOc2ccccc2)cc1 | 1783409 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | CS(=O)(=O)c1ccc6cc1.c15ccccc1.C3(=O)CC4.N36.O45 |
O=C1CCN(C(=O)C2CCN(c3ncccn3)CC2)CCN1 | 986802 | [O][=C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][C][N][Ring2][Ring1][Branch1] | O=C1CCN4CCN1.C16CCN5CC1.c15ncccn1.C46=O |
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