SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
O=C(NCC#CCOc1cccc(Br)c1)c1ccoc1 | 1399628 | [O][=C][Branch2][Ring1][C][N][C][C][#C][C][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][C][=C][O][C][=Ring1][Branch1] | c14cccc(Br)c1.C5C#CC3.c16ccoc1.O=C26.N25.O34 |
Cc1cc(NC(=O)CN2CCN(c3nccs3)C(C)C2)n(C)n1 | 1450865 | [C][C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][Branch1][C][C][C][Ring1][N][N][Branch1][C][C][N][=Ring2][Ring1][=Branch1] | N15CCN7C(C)C1.Cc1cc6n(C)n1.c17nccs1.C4(=O)C5.N46 |
CCn1nc(C)c(CN(C)S(=O)(=O)c2cnn(C)c2)c1C | 334547 | [C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][#Branch1][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=C][Ring2][Ring1][C][C] | S4(=O)(=O)c1cnn(C)c1.n15nc(C)c6c1C.N34C.CC5.C36 |
CCOc1cccc(C2CC(=O)NCc3nc(N(C)C)sc32)c1 | 888502 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][C][C][=Branch1][C][=O][N][C][C][N][=C][Branch1][=Branch1][N][Branch1][C][C][C][S][C][=Ring1][Branch2][Ring1][=C][=C][Ring2][Ring1][Ring2] | c15cccc(C2CC(=O)NCc3nc6sc32)c1.N6(C)C.CC4.O45 |
O=C(Nc1ccc(-c2cn3cccnc3n2)cc1)c1cccs1 | 102646 | [O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][=C][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][=C][Ring1][#C][C][=C][C][=C][S][Ring1][Branch1] | c17cn2cccnc2n1.c15ccc7cc1.c16cccs1.O=C46.N45 |
COCc1c(C(=O)Nc2ccc(OC)cc2)oc2ccccc12 | 117937 | [C][O][C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][=C][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch1] | c18c7oc2ccccc12.c16ccc5cc1.C37=O.CO4.C48.N36.O5C |
CCSc1ccc(-c2cc(C(C)=O)c(C)[nH]2)cc1 | 1114693 | [C][C][S][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Branch1][C][C][NH1][Ring1][=Branch2][C][=C][Ring1][#C] | c15ccc6cc1.c16cc4c(C)[nH]1.C4(C)=O.CC3.S35 |
CC1c2ccsc2CCN1c1ncc(N)cc1C#N | 575853 | [C][C][C][C][=C][S][C][=Ring1][Branch1][C][C][N][Ring1][=Branch2][C][=N][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][#N] | CC1c2ccsc2CCN13.c13ncc(N)cc1C#N |
COC(=O)c1c(C)cccc1S(=O)(=O)N(C)c1cccc(C#N)c1 | 810273 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | c15c(C)cccc1S3(=O)=O.c14cccc(C#N)c1.C25=O.N34C.CO2 |
COc1ccc(C(=O)N2CCC3CNS(=O)(=O)C3CC2)cc1 | 1519410 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][Ring2] | N14CCC2CNS(=O)(=O)C2CC1.c15ccc6cc1.C46=O.CO5 |
CC(=O)Nc1ccc(C2(C(=O)NC3CC3)CCCCC2)cc1 | 865785 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][C][C][C][C][Ring1][N][C][=C][Ring2][Ring1][C] | c16ccc9cc1.C189CCCCC1.CC4=O.C58=O.C17CC1.N46.N57 |
Cc1ccc(C(O)CCC(=O)NCC2CCCO2)cc1N | 710840 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][Branch1][C][O][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1][N] | Cc1ccc6cc1N.C6(O)CCC3=O.C15CCCO1.N34.C45 |
CC(=O)c1cc(Br)c(F)c(F)c1F | 1096555 | [C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][F] | c12cc(Br)c(F)c(F)c1F.CC2=O |
COCCCC1CCCN(C(=O)c2cnc(SC)nc2)C1 | 1403741 | [C][O][C][C][C][C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Ring1][S][C][N][=C][Ring1][Branch2][C][Ring1][S] | C16CCCN3C1.c15cnc7nc1.C4CC6.C35=O.CO4.S7C |
CC(NC(=O)Cc1csc(-c2ccccn2)n1)c1ccc(F)cc1 | 1788296 | [C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16ccc(F)cc1.c15csc7n1.c17ccccn1.C3(=O)C5.CC46.N34 |
COc1ccc(N(C)S(C)(=O)=O)cc1C(=O)NC1CCCCC1 | 1612878 | [C][O][C][=C][C][=C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | c13ccc5cc17.C16CCCCC1.S4(C)(=O)=O.N45C.C27=O.CO3.N26 |
Cc1c(N2CCN(C(=O)c3ccco3)CC2)c(=O)n(C)c(=O)n1C | 349409 | [C][C][=C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1][C] | Cc1c5c(=O)n(C)c(=O)n1C.N15CCN4CC1.c16ccco1.C46=O |
CC(C)NC(=O)N1CCC(C(=O)Nc2ccccc2)CC1 | 188802 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C] | N14CCC8CC1.c17ccccc1.CC6C.C34=O.C58=O.N36.N57 |
CC(C)N(C(=O)CN(C)S(C)(=O)=O)C1CCC1 | 1185230 | [C][C][Branch1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][C][C][Ring1][Ring2] | C2(=O)C4.S5(C)(=O)=O.C16CCC1.CC3C.N236.N45C |
Cc1cccc(CCC(=O)N2Cc3cncnc3C2)c1 | 1525441 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][C][=C][N][=C][N][=C][Ring1][=Branch1][C][Ring1][=Branch2][=C][Ring2][Ring1][Ring1] | N14Cc2cncnc2C1.Cc1cccc5c1.C5CC4=O |
CN(C)S(=O)(=O)c1ccc2c(c1)N(CCc1ccncc1)CC2 | 996861 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=C] | S4(=O)(=O)c1ccc2c(c1)N3CC2.c15ccncc1.CN4C.C3C5 |
COC(C(=O)N1CCC(N(C)c2cccnn2)CC1)c1ccccc1 | 950077 | [C][O][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][N][Branch1][C][C][C][=C][C][=C][N][=N][Ring1][=Branch1][C][C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] | N13CCC6CC1.c15cccnn1.c17ccccc1.C47C3=O.N56C.CO4 |
Cc1nccn1-c1ncccc1NCc1nc2c(s1)CCC2 | 1932021 | [C][C][=N][C][=C][N][Ring1][Branch1][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Ring1][=Branch1] | c15nc2c(s1)CCC2.c16ncccc14.Cc1nccn16.N34.C35 |
Cc1ccnn2c(C(O)c3ccccc3F)nnc12 | 1097001 | [C][C][=C][C][=N][N][C][Branch1][=C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][N][=C][Ring2][Ring1][C][Ring1][=C] | Cc1ccnn2c4nnc12.c15ccccc1F.C45O |
Cc1ccnc(N2CCC(C(=O)Nc3ccc(F)cc3F)CC2)n1 | 1812882 | [C][C][=C][C][=N][C][Branch2][Ring1][=N][N][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][Ring1][P][=N][Ring2][Ring1][#Branch1] | c16ccc(F)cc1F.Cc1ccnc5n1.N15CCC7CC1.C47=O.N46 |
CCOC(=O)C1CCN(S(=O)(=O)c2c(C)nn(CC)c2C)CC1 | 478530 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][Ring1][C][C][C][=Ring1][Branch2][C][C][C][Ring2][Ring1][C] | S5(=O)(=O)c1c(C)nn7c1C.C16CCN5CC1.C36=O.CC4.O34.C7C |
CCCCNC(=O)C1CCC(C)N(C(=O)Nc2ccncc2)C1 | 800611 | [C][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][S] | C18CCC(C)N4C1.c17ccncc1.CCCC6.C38=O.C45=O.N36.N57 |
Cc1ccc(C)c(SCC(=O)N(C)CC(=O)N(C)C)c1 | 582658 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring2][Ring1][Ring1] | Cc1ccc(C)c6c1.C5C2=O.C4C3=O.N24C.N3(C)C.S56 |
NC(=O)CCOc1ccc(NC(=O)c2cccs2)cc1 | 391894 | [N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][=C] | c15ccc6cc1.NC(=O)CC4.c17cccs1.C37=O.O45.N36 |
Cc1nc(C2CCCN(C(=O)c3c(C)noc3C)C2)no1 | 1010171 | [C][C][=N][C][Branch2][Ring1][#Branch2][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][Ring1][#C][=N][O][Ring2][Ring1][Ring2] | C16CCCN4C1.c15c(C)noc1C.Cc1nc6no1.C45=O |
O=S(=O)(c1ccc(Cl)c(Cl)c1)n1cccn1 | 1645373 | [O][=S][=Branch1][C][=O][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][=C][C][=N][Ring1][Branch1] | O=S(=O)(c1ccc(Cl)c(Cl)c1)n1cccn1 |
CC1CC2CCN(C(=O)CCc3ccccc3)CC2O1 | 1494958 | [C][C][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][O][Ring2][Ring1][Ring1] | CC1CC2CCN4CC2O1.c15ccccc1.C4(=O)CC5 |
CCNC(=O)CCN(C)Cc1nccn1C(F)F | 1123235 | [C][C][N][C][=Branch1][C][=O][C][C][N][Branch1][C][C][C][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][C][F][F] | c17nccn16.C2(=O)CC4.N45C.C6(F)F.CC3.N23.C57 |
COc1ccc2c(ccn2CC(=O)Nc2ccncc2)c1 | 336369 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | c14ccc2c(ccn26)c1.c15ccncc1.C6C3=O.CO4.N35 |
COC(=O)CC(NC(=O)c1csnc1C)c1cccc(Cl)c1 | 1557799 | [C][O][C][=Branch1][C][=O][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][S][N][=C][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c16cccc(Cl)c1.C2(=O)CC46.c15csnc1C.C35=O.CO2.N34 |
CCOc1ccc2nc(SC(C(N)=O)c3ccc(F)cc3)[nH]c2c1 | 262010 | [C][C][O][C][=C][C][=C][N][=C][Branch2][Ring1][Branch1][S][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][C][Ring1][P][=C][Ring2][Ring1][Branch1] | c15ccc2nc8[nH]c2c1.c17ccc(F)cc1.C67C(N)=O.CC4.O45.S68 |
CS(=O)(=O)N(CC(=O)NC1CCCC1)c1ccc2c(c1)OCO2 | 37261 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c16ccc2c(c1)OCO2.C17CCCC1.CS5(=O)=O.C4C3=O.N456.N37 |
Cc1ccccc1NC(=O)c1cc(S(=O)(=O)N(C)C)c(C)s1 | 135088 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][Branch1][C][C][S][Ring1][N] | c15cc(S3(=O)=O)c(C)s1.Cc1ccccc14.C25=O.N3(C)C.N24 |
CC(C)Nc1c(Cl)cccc1NC(=O)c1cc[nH]n1 | 1065461 | [C][C][Branch1][C][C][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1] | c14c5cccc1Cl.c16cc[nH]n1.CC3C.C26=O.N34.N25 |
CNc1ccc(C(=O)NCc2ccc(Br)cc2)nn1 | 722363 | [C][N][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][=N][Ring1][P] | c15ccc6nn1.c17ccc(Br)cc1.C36=O.CN5.N34.C47 |
CC(C)Cc1ccc(S(=O)(=O)NCc2cscn2)cc1 | 724811 | [C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][S][C][=N][Ring1][Branch1][C][=C][Ring1][S] | c16ccc(S4(=O)=O)cc1.c15cscn1.CC(C)C6.N34.C35 |
CC1Oc2ccc(NC(=O)C3(c4ccccc4)CC3)cc2NC1=O | 982732 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][N][C][Ring2][Ring1][=Branch1][=O] | CC1Oc2ccc6cc2NC1=O.c18ccccc1.C178CC1.C57=O.N56 |
Cc1cc(C)n(-c2ccc(C(=O)NCCCOC(C)C)cc2)n1 | 403181 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][O][C][Branch1][C][C][C][C][=C][Ring1][S][N][=Ring2][Ring1][=Branch1] | Cc1cc(C)n8n1.c18ccc7cc1.C6CC4.C37=O.C5(C)C.N36.O45 |
CC1CCCCN1C(=O)NCc1cccc(CN2CCOCC2)c1 | 1233670 | [C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=N] | CC1CCCCN13.c17cccc8c1.N16CCOCC1.C34=O.N45.C57.C68 |
CCCc1nnsc1C(=O)N1CCN(Cc2ccsc2)CC1 | 688110 | [C][C][C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][N] | N13CCN4CC1.c16nnsc15.c17ccsc1.CCC6.C35=O.C47 |
COc1ccc(OCC(=O)Nc2cnn(-c3ccccc3F)c2)cc1 | 1306561 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Ring1][N][C][=C][Ring2][Ring1][#Branch1] | c16ccc7cc1.c19ccccc1F.c18cnn9c1.C5C4=O.CO6.O57.N48 |
CNC(=O)c1ccc(OC)c(NCC(=O)NCc2ccccc2F)c1 | 1222409 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][C][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring2][Ring1][Branch1] | c19ccc5c8c1.c1%10ccccc1F.C6C4=O.C39=O.CN3.O5C.N68.N47.C7%10 |
Clc1cccc(CN2CCN(Cc3nc(C4CC4)no3)CC2)c1 | 596516 | [Cl][C][=C][C][=C][C][Branch2][Ring1][O][C][N][C][C][N][Branch1][S][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][C][C][Ring1][#C][=C][Ring2][Ring1][=Branch1] | Clc1cccc8c1.N15CCN6CC1.c17nc9no1.C19CC1.C58.C67 |
COc1ccc(NC(=O)NCC2(C)COC2)cc1NC(C)=O | 1504352 | [C][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][O][C][Ring1][Branch1][C][=C][Ring1][S][N][C][Branch1][C][C][=O] | c16ccc8cc19.C1%10(C)COC1.C34=O.C5(C)=O.CO6.N38.N47.C7%10.N59 |
COCCNC(=O)CNC(=O)Cc1ccccc1Cl | 968984 | [C][O][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c17ccccc1Cl.C2(=O)C6.C3(=O)C7.C4C5.CO4.N25.N36 |
O=C(c1ccccc1)N1CCN(C(=O)c2ccc3[nH]cnc3c2)CC1 | 250861 | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][Ring1][P] | c17ccc2[nH]cnc2c1.N14CCN5CC1.c16ccccc1.O=C46.C57=O |
CC(C)C(OC(=O)c1cc(C(N)=O)cs1)c1ccc(F)c(F)c1 | 1416801 | [C][C][Branch1][C][C][C][Branch2][Ring1][Ring2][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][S][Ring1][Branch2][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c16ccc(F)c(F)c1.c14cc5cs1.CC(C)C36.C24=O.C5(N)=O.O23 |
OC1COCCN(c2nc(-c3ccccc3)nc3ccccc23)C1 | 1153046 | [O][C][C][O][C][C][N][Branch2][Ring1][=Branch2][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1][C][Ring2][Ring1][#Branch1] | c14nc5nc2ccccc12.OC1COCCN4C1.c15ccccc1 |
O=C(NCc1cscn1)c1cc(Br)ccc1Cl | 1839230 | [O][=C][Branch1][#Branch2][N][C][C][=C][S][C][=N][Ring1][Branch1][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Cl] | c14cc(Br)ccc1Cl.c15cscn1.O=C24.N23.C35 |
Cc1ccc(S(=O)(=O)Oc2cccc(C(=O)NC3CC3)c2)cc1C | 767971 | [C][C][=C][C][=C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][N][C][=C][Ring2][Ring1][=Branch1][C] | Cc1ccc(S(=O)(=O)O5)cc1C.c15cccc7c1.C47=O.C16CC1.N46 |
O=C(NCc1ccc(F)cc1)NCC1(O)CCc2ccccc21 | 1147748 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][Branch1][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | C6C1(O)CCc2ccccc21.c17ccc(F)cc1.O=C34.N35.C57.N46 |
COc1ccccc1NC(=O)c1cccc(S(=O)(=O)NC2CC2)c1 | 197425 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][=N] | c18cccc(S5(=O)=O)c1.c14ccccc16.C38=O.C17CC1.CO4.N36.N57 |
COc1ccc(CNC(=O)COC(=O)c2cccc(C)c2O)cc1 | 77018 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][=C][Ring2][Ring1][=Branch1] | c18cccc(C)c1O.c16ccc9cc1.C4(=O)C5.C38=O.CO6.C79.N47.O35 |
COCC(NC(=O)Cn1cccc(C(F)(F)F)c1=O)C(N)=O | 1325317 | [C][O][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][=O][C][Branch1][C][N][=O] | n15cccc6c1=O.C3C4C(N)=O.C2(=O)C5.C6(F)(F)F.CO3.N24 |
CCc1cc(N2CCC(F)(F)CC2)n2nccc2n1 | 1038247 | [C][C][C][C][=C][Branch1][#C][N][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2][N][N][=C][C][=C][Ring1][Branch1][N][=Ring1][P] | c14cc3n2nccc2n1.N13CCC(F)(F)CC1.CC4 |
O=C(CS(=O)(=O)c1ccc(O)cc1)N(Cc1ccccc1)C1CC1 | 1679487 | [O][=C][Branch2][Ring1][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | O=C2CS(=O)(=O)c1ccc(O)cc1.c15ccccc1.N234.C14CC1.C35 |
Cc1nc(NC(=O)c2cc(Br)c(C)[nH]c2=O)n[nH]1 | 1545869 | [C][C][=N][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][Branch1][C][C][NH1][C][Ring1][Branch2][=O][=N][NH1][Ring1][P] | c15cc(Br)c(C)[nH]c1=O.Cc1nc4n[nH]1.C35=O.N34 |
Cn1cc(CC(=O)NCCc2ccc(F)cc2)c2ccccc21 | 509591 | [C][N][C][=C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | Cn1cc5c2ccccc21.c16ccc(F)cc1.C5C3=O.C4C6.N34 |
CS(=O)(=O)c1ccc(CNC(=O)C2(c3ccccc3)CCC2)cc1 | 1001876 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | CS(=O)(=O)c1ccc7cc1.c18ccccc1.C168CCC1.C46=O.C57.N45 |
Cn1ccc2ccc(C(=O)Nc3cccnc3)cc21 | 522857 | [C][N][C][=C][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][#C][Ring2][Ring1][C] | Cn1ccc2ccc6cc21.c15cccnc1.C46=O.N45 |
Cc1ccccc1CNC(=O)c1csc(C(=O)NC2CCCC2)n1 | 1681139 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=N][Ring1][=N] | Cc1ccccc19.c17csc8n1.C16CCCC1.C37=O.C48=O.C59.N35.N46 |
CCn1c(SCc2ccccc2Cl)nnc1-c1nonc1N | 97707 | [C][C][N][C][Branch1][N][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][N][=C][Ring1][=C][C][=N][O][N][=C][Ring1][Branch1][N] | n14c6nnc17.c15ccccc1Cl.c17nonc1N.CC4.S36.C35 |
COc1ccc(F)cc1NC(=O)CCc1c(C)nn(C)c1C | 1447810 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C] | c13ccc(F)cc14.c15c(C)nn(C)c1C.C2(=O)CC5.CO3.N24 |
Cc1csc(C2CN(CC(O)Cn3cccn3)CCO2)n1 | 1554040 | [C][C][=C][S][C][Branch2][Ring1][Branch2][C][C][N][Branch1][=C][C][C][Branch1][C][O][C][N][C][=C][C][=N][Ring1][Branch1][C][C][O][Ring1][#C][=N][Ring2][Ring1][Ring2] | C16CN4CCO1.Cc1csc6n1.C4C(O)C5.n15cccn1 |
CNc1cnc(C(C)C)nc1C(=O)NC(C)COC | 722294 | [C][N][C][=C][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][O][C] | c15cnc7nc16.C4(C)C3.C7(C)C.C26=O.CN5.N24.O3C |
CC(=O)Nc1ccc(C(OC(C)=O)(OC(C)=O)c2ncccn2)cc1 | 227697 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch2][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | c18ccc%10cc1.c19ncccn1.C679%10.CC5=O.C3(C)=O.C4(C)=O.N58.O36.O47 |
O=C(c1ccc2nccnc2c1)N(CCCO)Cc1ccncc1 | 1567607 | [O][=C][Branch1][#C][C][=C][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][Branch1][Branch1][C][C][C][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | c16ccc2nccnc2c1.c17ccncc1.C4CCO.O=C36.N345.C57 |
CCc1nnc(NC(=O)c2sc3nc(C)cc(C)c3c2N)s1 | 65611 | [C][C][C][=N][N][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][=Ring1][O][N][S][Ring2][Ring1][Ring2] | c16sc2nc(C)cc(C)c2c1N.c17nnc5s1.C46=O.CC7.N45 |
CCN(CC)C(=O)COc1cccc(NC(=O)C2CCCC2)c1 | 1089493 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][=C][Ring1][=C] | c16cccc9c1.C1%10CCCC1.C3(=O)C5.N378.C4%10=O.CC7.C8C.O56.N49 |
CC1CCN(CC2=NS(=O)(=O)c3ccccc3N2)C(C)C1 | 1152111 | [C][C][C][C][N][Branch2][Ring1][=Branch1][C][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][C][Branch1][C][C][C][Ring2][Ring1][Ring2] | C4C1=NS(=O)(=O)c2ccccc2N1.CC1CCN4C(C)C1 |
CC(=O)NC(C)(C)C(=O)NCCc1nc(-c2ccccc2)c(C)s1 | 1901570 | [C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][S][Ring1][N] | c17nc8c(C)s1.C5(C)(C)C4=O.c18ccccc1.CC3=O.C6C7.N35.N46 |
COc1ccc(C(N)=O)c(OCc2cccc3cccnc23)c1 | 1656270 | [C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][P][O][C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | c18cccc2cccnc12.c15ccc7c6c1.C7(N)=O.CO5.O46.C48 |
Cc1cccc(C)c1-n1nnnc1SCC(=O)N1CCCC(C)C1 | 108444 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1] | Cc1cccc(C)c14.N12CCCC(C)C1.n14nnnc15.C3C2=O.S35 |
CCCN(CCc1ccccn1)C(=O)c1cnc2ccc(C)cn12 | 1388992 | [C][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][Branch1][C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1] | c16cnc2ccc(C)cn12.c17ccccn1.CCC4.N345.C5C7.C36=O |
CSc1ccc(N2CCN(CC(=O)N3CCOCC3)CC2)nn1 | 1210477 | [C][S][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][#C][N][=N][Ring2][Ring1][Branch1] | c17ccc6nn1.N16CCN5CC1.N14CCOCC1.C5C4=O.CS7 |
CCOc1ccc(NC(=O)CNC(=O)Nc2ccccn2)cc1 | 1853331 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | c17ccc%10cc1.c19ccccn1.C3(=O)C8.C45=O.CC6.O67.N3%10.N48.N59 |
COc1ccc(CCNC(=O)c2cnc3c(C)csc3c2)cc1 | 1023550 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][C][=C][S][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1] | c17cnc2c(C)csc2c1.c15ccc8cc1.C8C6.C47=O.CO5.N46 |
CCN1C(=O)C(C)(C(=O)NCc2cccs2)Sc2ccccc21 | 542869 | [C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | CCN1C(=O)C5(C)Sc2ccccc21.c16cccs1.C35=O.N34.C46 |
CC(C)n1cc(C(=O)NC2COC3(CCCC3)C2)cn1 | 1154585 | [C][C][Branch1][C][C][N][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][=Branch2][C][=N][Ring1][P] | C15COC2(CCCC2)C1.n17cc6cn1.CC7C.C46=O.N45 |
Nc1ccc2c(c1)nc(C1CC1)n2Cc1ccccc1F | 733576 | [N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | Nc1ccc2c(c1)nc5n23.c14ccccc1F.C15CC1.C34 |
CCCNC(=O)c1ccccc1S(=O)(=O)CCC | 335091 | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C] | c14ccccc1S(=O)(=O)CCC.CCC3.C24=O.N23 |
CC(C)NC(=O)c1ccccc1NC(=O)COc1ccccc1Cl | 1613115 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c18ccccc17.c15ccccc1Cl.C3(=O)C4.CC6C.C28=O.N26.N37.O45 |
Cc1cc(F)ccc1C(=O)Nc1ccc(C(N)=O)nc1 | 1465470 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][N][=C][Ring1][=Branch2] | Cc1cc(F)ccc15.c13ccc4nc1.C25=O.C4(N)=O.N23 |
O=C(c1ccco1)N1CCCC(C(=O)N2CCCC2)C1 | 441649 | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Ring1][=N] | N13CCCC6C1.c15ccco1.N14CCCC1.O=C35.C46=O |
CCCC1CN(C(=O)c2ccc(OCc3ccccn3)cc2)CCO1 | 1331638 | [C][C][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=C][C][C][O][Ring2][Ring1][=Branch1] | C18CN4CCO1.c17ccc6cc1.c19ccccn1.CCC8.C47=O.O56.C59 |
O=C(COc1ccc(Br)cc1)NCC1CCCO1 | 1461 | [O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][C][C][C][C][O][Ring1][Branch1] | c14ccc(Br)cc1.C16CCCO1.O=C2C3.O34.N25.C56 |
COc1ccc(-n2ccnc2SC(C)C(=O)NCC(C)C)cc1 | 299387 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=C][N][=C][Ring1][Branch1][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch1] | c14ccc7cc1.n17ccnc18.C6(C)C3=O.C5C(C)C.CO4.S68.N35 |
CC(C)(C)c1nc(CNCCc2cccc(C(N)=O)c2)cs1 | 1197583 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][Ring2][C][N][C][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][=C][S][Ring2][Ring1][C] | c18cccc5c1.c16nc7cs1.CC6(C)C.C4C8.C5(N)=O.C37.N34 |
CCOC(=O)C1=C(c2csc(NC)n2)C(C)=NC1C | 514062 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][N][C][=C][S][C][Branch1][Ring1][N][C][=N][Ring1][#Branch1][C][Branch1][C][C][=N][C][Ring1][=N][C] | C3(=O)C1=C(c2csc5n2)C(C)=NC1C.CC4.O34.N5C |
CCc1c(C(=O)N2CCCCCC2)cnn1-c1ccc(OC)nn1 | 372339 | [C][C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=N][N][Ring1][=C][C][=C][C][=C][Branch1][Ring1][O][C][N][=N][Ring1][Branch2] | c16c5cnn17.N13CCCCCC1.c17ccc4nn1.C35=O.CC6.O4C |
Cn1c(SCC(=O)N2CCNC(=O)C2)nc2ccccc21 | 403568 | [C][N][C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | Cn1c5nc2ccccc21.N13CCNC(=O)C1.C4C3=O.S45 |
O=C(NCc1ccccc1F)c1coc(NC(=O)c2cnccn2)n1 | 1080991 | [O][=C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][O][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][Ring1][=C] | c19ccccc1F.c17coc6n1.c18cnccn1.O=C37.C48=O.N35.C59.N46 |
Nc1cc(C(O)CCC(=O)N2CCCCCC2)ccc1F | 1663510 | [N][C][=C][C][Branch2][Ring1][Ring2][C][Branch1][C][O][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][Ring1][F] | Nc1cc4ccc1F.C4(O)CCC3=O.N13CCCCCC1 |
COc1cc2nc(C)sc2cc1NC(=O)N1CCCC1 | 958741 | [C][O][C][=C][C][N][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | c15cc2nc(C)sc2cc16.N14CCCC1.C34=O.CO5.N36 |
Cc1cccc(CNC(=O)c2cc(-c3ccc4c(c3)OCO4)on2)c1 | 358803 | [C][C][=C][C][=C][C][Branch2][Ring1][#C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][O][N][=Ring1][=C][=C][Ring2][Ring1][Branch2] | c19ccc2c(c1)OCO2.Cc1cccc8c1.c17cc9on1.C57=O.C68.N56 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.