SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cs1 | 679322 | [C][C][=N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][=C][Ring1][O][=C][S][Ring2][Ring1][Ring1] | c15cccc7c1.Cc1nc6cs1.c17ccn[nH]1.C46=O.N45 |
COc1ccc(CCC(=O)Nc2cccc(C#N)c2)cc1OC | 81106 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1][O][C] | c14ccc7cc15.c16cccc(C#N)c1.C7CC3=O.CO4.N36.O5C |
Cc1ccc(C(CNC(=O)c2ccc(=O)[nH]c2)N2CCOCC2)cc1 | 1669334 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2] | Cc1ccc7cc1.c16ccc(=O)[nH]c1.N14CCOCC1.C47C5.C36=O.N35 |
COC(CNC(=O)NCC(C)(C)O)c1cccc(Cl)c1 | 1704030 | [C][O][C][Branch1][P][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c17cccc(Cl)c1.C6C(C)(C)O.C47C5.C23=O.CO4.N25.N36 |
CN(Cc1cc(Br)cs1)S(=O)(=O)c1cccnc1 | 566991 | [C][N][Branch1][N][C][C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1] | S3(=O)(=O)c1cccnc1.c14cc(Br)cs1.CN23.C24 |
COc1ccccc1NCCNc1c(C)cccc1C | 899613 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C] | c16c(C)cccc1C.c12ccccc15.C3C4.CO2.N35.N46 |
Cc1cc(C)c2cc(C)c3nnc(SCC(N)=O)n3c2c1 | 40281 | [C][C][=C][C][Branch1][C][C][=C][C][=C][Branch1][C][C][C][=N][N][=C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][N][Ring1][#Branch2][C][Ring1][#C][=C][Ring2][Ring1][Ring2] | Cc1cc(C)c2cc(C)c3nnc5n3c2c1.C4C(N)=O.S45 |
CCCNS(=O)(=O)c1ccc2c(c1)OCCO2 | 95163 | [C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | S4(=O)(=O)c1ccc2c(c1)OCCO2.CCC3.N34 |
CN(C)c1ccc(Cl)cc1NC(=O)NCC(=O)NCC1CC1 | 1540216 | [C][N][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1] | c17ccc(Cl)cc18.C5C4=O.CN7C.C23=O.C19CC1.N28.N35.N46.C69 |
O=C(CCCn1cncn1)Nc1ccc2c(c1)OC1(CCCCC1)O2 | 746544 | [O][=C][Branch1][O][C][C][C][N][C][=N][C][=N][Ring1][Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][O][Ring1][O] | c14ccc2c(c1)OC1(CCCCC1)O2.O=C3CCC5.n15cncn1.N34 |
CC(=O)N1CCN(C(=O)c2ccn3nnnc3c2)CC(O)C1 | 1567845 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][N][N][=N][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][C][C][Branch1][C][O][C][Ring2][Ring1][Ring1] | N14CCN5CC(O)C1.c16ccn2nnnc2c1.CC4=O.C56=O |
Cc1nnc(SCc2c(F)cccc2Cl)n1N | 104138 | [C][C][=N][N][=C][Branch1][#C][S][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][N][Ring1][#C][N] | c14c(F)cccc1Cl.Cc1nnc5n1N.S35.C34 |
O=C(NCc1ccccc1F)c1ccc(N2CCOC2=O)cc1 | 1643631 | [O][=C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][C][=C][Ring1][N] | c16ccccc1F.c15ccc7cc1.N17CCOC1=O.O=C35.N34.C46 |
O=C(NCC1(c2cccc(F)c2)CCOCC1)c1cccs1 | 759740 | [O][=C][Branch2][Ring1][Branch2][N][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][O][C][C][Ring1][=N][C][=C][C][=C][S][Ring1][Branch1] | C167CCOCC1.c17cccc(F)c1.c15cccs1.O=C35.N34.C46 |
CC(O)CN(C(=O)Cc1ccccc1)C(C)(C)CO | 1645982 | [C][C][Branch1][C][O][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][O] | c15ccccc1.C4(C)(C)CO.CC(O)C3.C2(=O)C5.N234 |
Cc1csc2c(N3CCC4(CCC(=O)N(C)CC4)CC3)ncnc12 | 917243 | [C][C][=C][S][C][=C][Branch2][Ring1][=Branch2][N][C][C][C][Branch1][#C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][=Branch2][C][C][Ring1][=C][N][=C][N][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2] | N15CCC2(CCC(=O)N(C)CC2)CC1.Cc1csc2c5ncnc12 |
CCn1nc(C)cc1C(=O)N1CCn2c(nnc2C(C)C)C1 | 1864615 | [C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][O][=N][N][=C][Ring1][Branch1][C][Branch1][C][C][C][C][Ring1][N] | N13CCn2c6nnc2C1.n15nc(C)cc14.C34=O.C6(C)C.CC5 |
COc1cccc(OC)c1C(=O)NCC(O)c1cccn1C | 1144808 | [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][N][Ring1][Branch1][C] | c13cccc4c16.c17cccn1C.C5C7O.C26=O.CO3.O4C.N25 |
CN1CC(NC(=O)C2(C)CC2(Cl)Cl)CCC1=O | 1209818 | [C][N][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Ring1][Ring2][Branch1][C][Cl][Cl][C][C][C][Ring1][#C][=O] | CN1CC4CCC1=O.C15(C)CC1(Cl)Cl.C35=O.N34 |
N#Cc1cc(NC(=O)COCCc2ccccc2)ccc1F | 1194087 | [N][#C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring1][F] | N#Cc1cc6ccc1F.c17ccccc1.C3(=O)C4.C5C7.N36.O45 |
COc1cccc(Nc2ccccc2C(=O)N2CC(C)OC(C)C2)c1 | 1121280 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][#Branch1] | N13CC(C)OC(C)C1.c14cccc5c1.c16ccccc17.C37=O.CO4.N56 |
COC(=O)c1c(NC(=O)C2CCC2)sc(C(N)=O)c1C | 61591 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][N][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][S][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][#C][C] | c18c5sc6c1C.C17CCC1.C38=O.C47=O.C6(N)=O.CO3.N45 |
O=c1c2sccc2ncn1CCN1CCc2ccc(Cl)cc2C1 | 1393935 | [O][=C][C][S][C][=C][C][=Ring1][Branch1][N][=C][N][Ring1][=Branch2][C][C][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][O] | N13CCc2ccc(Cl)cc2C1.O=c1c2sccc2ncn14.C4C3 |
CCn1nccc1C(=O)NCc1nc(-c2ccccc2)no1 | 507167 | [C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O] | n16nccc15.c17nc8no1.c18ccccc1.C35=O.CC6.N34.C47 |
COc1nn(C)cc1C(=O)Nc1ccc(C(N)=O)cc1 | 186253 | [C][O][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2] | c13nn(C)cc15.c14ccc6cc1.C25=O.C6(N)=O.CO3.N24 |
CC(OCCCNC(=O)c1ccc2ccccc2n1)c1ccccc1 | 986580 | [C][C][Branch2][Ring1][Branch2][O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccc2ccccc2n1.c18ccccc1.C5CC6.CC48.C37=O.O45.N36 |
O=C(CNC(=O)c1ccccc1Cl)c1cc(F)ccc1F | 714354 | [O][=C][Branch1][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | c14cc(F)ccc1F.c15ccccc1Cl.O=C4C3.C25=O.N23 |
CCOc1ccc2c(c1)CC(C(=O)N=c1[nH]nc3ccccn13)CO2 | 935950 | [C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][=C][NH1][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][O][Ring2][Ring1][Ring1] | C6(=O)N=c1[nH]nc2ccccn12.c15ccc2c(c1)CC6CO2.CC4.O45 |
CC(=O)NC(C)C(=O)Nc1ccc(C)cc1OCC(F)(F)F | 1579492 | [C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][C][C][Branch1][C][F][Branch1][C][F][F] | c17ccc(C)cc15.C6(C)C3=O.C4C(F)(F)F.CC2=O.N26.N37.O45 |
COCCNC(=O)NCC(C)(OC)c1cccc(Cl)c1 | 1754300 | [C][O][C][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][Ring1][O][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c18cccc(Cl)c1.C7C58C.C4C6.C23=O.CO4.N26.N37.O5C |
Cc1cccc(NC(=O)N2CCC(Oc3cccnc3)CC2)c1 | 1397918 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][=Branch1] | Cc1cccc8c1.N15CCC6CC1.c17cccnc1.C45=O.N48.O67 |
COCC1c2nnn(C)c2CCN1CCOc1ccc(Cl)cc1 | 1494509 | [C][O][C][C][C][N][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][N][Ring1][#Branch2][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | C3C1c2nnn(C)c2CCN16.c15ccc(Cl)cc1.C6C4.CO3.O45 |
CCC(CC)NC(=O)c1ccc(OC(F)F)c(OC)c1 | 616581 | [C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][Branch1][Ring1][O][C][=C][Ring1][N] | c16ccc3c4c1.CCC5CC.O3C(F)F.C26=O.N25.O4C |
CCCc1cc(=O)oc2cc(OC(=O)C(C)OCC)ccc12 | 1216514 | [C][C][C][C][=C][C][=Branch1][C][=O][O][C][=C][C][Branch1][=N][O][C][=Branch1][C][=O][C][Branch1][C][C][O][C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=C] | c17cc(=O)oc2cc6ccc12.C3(=O)C4C.CCC7.O36.O45.C5C |
CC(C)c1noc(CCNC(=O)Nc2cc(Cl)ccc2F)n1 | 1687872 | [C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F][=N][Ring2][Ring1][Ring1] | c16cc(Cl)ccc1F.c17noc8n1.CC7C.C8C5.C34=O.N35.N46 |
Cc1nc(C(C)(C)NC(=O)CCc2ccccc2F)sc1C | 1119113 | [C][C][N][=C][Branch2][Ring1][Branch2][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][C][=Ring2][Ring1][Ring2][C] | Cc1nc5sc1C.c16ccccc1F.C3(=O)CC6.C45(C)C.N34 |
CCc1ccccc1OC1CN(C(=O)Cc2csc(C)n2)C1 | 1239573 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][C][Ring1][=N] | c17ccccc15.c16csc(C)n1.C14CN3C1.C3(=O)C6.CC7.O45 |
COc1ccccc1CNC(=O)CSc1nc2cc(C)ccc2o1 | 1041363 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2] | c18nc2cc(C)ccc2o1.c14ccccc17.C3(=O)C6.CO4.C57.N35.S68 |
Cc1nc2ccccc2n1CC(O)COCc1ccccc1F | 1799065 | [C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][Branch1][C][O][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | Cc1nc2ccccc2n15.c16ccccc1F.C5C(O)C3.O34.C46 |
CNC1=NC(=O)C2C(=N1)N=CN2Cc1ccccc1 | 507841 | [C][N][C][=N][C][=Branch1][C][=O][C][C][=Branch1][Ring2][=N][Ring1][#Branch1][N][=C][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | CNC1=NC(=O)C2C(=N1)N=CN23.c14ccccc1.C34 |
O=C(NCC(O)COc1ccc2c(c1)OCO2)C1CC=CCC1 | 801899 | [O][=C][Branch2][Ring1][Branch2][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][C][=C][C][C][Ring1][=Branch1] | c15ccc2c(c1)OCO2.C17CC=CCC1.C6C(O)C4.O=C37.N36.O45 |
COc1ccc(NC(=O)N2CCC(c3nnc4n3CCC4)CC2)cn1 | 717066 | [C][O][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][C][C][Ring1][=C][C][=N][Ring2][Ring1][#Branch1] | c19nnc2n1CCC2.c17ccc8cn1.N16CCC9CC1.C56=O.CO7.N58 |
CNS(=O)(=O)c1ccccc1NCC1CCOC1 | 487182 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][O][C][Ring1][Branch1] | S3(=O)(=O)c1ccccc14.C15CCOC1.CN3.N24.C25 |
O=C(Cc1ccsc1)Nc1ccnn1CCc1ccccc1 | 937931 | [O][=C][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][N][C][=C][C][=N][N][Ring1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13ccnn14.c16ccccc1.c15ccsc1.O=C2C5.C4C6.N23 |
Cc1ccc(-c2nc(C(=O)OCCn3cccn3)cs2)cc1 | 733120 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][C][Branch1][#C][C][=Branch1][C][=O][O][C][C][N][C][=C][C][=N][Ring1][Branch1][=C][S][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | Cc1ccc8cc1.c18nc6cs1.n17cccn1.C46=O.C5C7.O45 |
Cc1noc(C)c1CCC(=O)NCC(O)c1ccc(F)c(F)c1 | 1807805 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c15ccc(F)c(F)c1.Cc1noc(C)c14.C4CC2=O.C3C5O.N23 |
CCOc1cc(CNC(=O)c2cc(=O)c3ccccc3o2)ccn1 | 825958 | [C][C][O][C][=C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][=C][C][=N][Ring2][Ring1][Branch1] | c18cc(=O)c2ccccc2o1.c16cc9ccn1.C48=O.CC5.O56.C79.N47 |
CCN(Cc1ccccc1)C(=O)c1ccc(OC(C)=O)cc1 | 2234 | [C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2] | c17ccc4cc1.c18ccccc1.N356.C37=O.C2(C)=O.CC5.C68.O24 |
Cc1nc(C2CCCN2C(=O)c2cc(C)n(C)n2)no1 | 1104807 | [C][C][=N][C][Branch2][Ring1][=Branch2][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][C][C][N][=Ring1][#Branch1][=N][O][Ring2][Ring1][Ring1] | c14cc(C)n(C)n1.Cc1nc5no1.C15CCCN13.C34=O |
O=C1CSc2ccc(COC(=O)CNC3CC3)cc2N1 | 1121047 | [O][=C][C][S][C][=C][C][=C][Branch1][=C][C][O][C][=Branch1][C][=O][C][N][C][C][C][Ring1][Ring1][C][=C][Ring1][#C][N][Ring2][Ring1][Ring1] | O=C1CSc2ccc8cc2N1.C4(=O)C6.C17CC1.C58.O45.N67 |
NC(=O)OCCNC(=O)c1cccc(Br)c1Cl | 1542225 | [N][C][=Branch1][C][=O][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][Cl] | c16cccc(Br)c1Cl.NC2=O.C4C5.C36=O.O24.N35 |
COc1ccc(NC(=O)C2(c3ccccc3)CCOCC2)c(OC)c1 | 14469 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C][C][Ring1][N][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1] | c15ccc7c6c1.C189CCOCC1.c19ccccc1.C48=O.CO5.N47.O6C |
COc1ccc(S(=O)(=O)CC(=O)Nc2sccc2C#N)cc1 | 203808 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][S][C][=C][C][=Ring1][Branch1][C][#N][C][=C][Ring2][Ring1][Ring2] | c14ccc(S(=O)(=O)CC3=O)cc1.c15sccc1C#N.CO4.N35 |
Cc1cc(OCCNC(=O)Cc2ccc(F)cc2)ccc1N | 427358 | [C][C][=C][C][Branch2][Ring1][Branch1][O][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][Ring2][N] | Cc1cc5ccc1N.c17ccc(F)cc1.C3(=O)C7.C4C6.O45.N36 |
O=C(NCc1ccc(F)cc1F)c1cc2c(s1)SCC2 | 1890256 | [O][=C][Branch1][#C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][S][C][C][Ring1][=Branch1] | c16ccc(F)cc1F.c15cc2c(s1)SCC2.O=C35.N34.C46 |
COC(=O)c1sc(NC(=O)c2ccc(C#N)cc2)nc1C | 159911 | [C][O][C][=Branch1][C][=O][C][S][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=N][C][=Ring1][S][C] | c17ccc(C#N)cc1.c16sc5nc1C.C36=O.C47=O.CO3.N45 |
CC(NC(=O)Cn1ncc(N(C)C)cc1=O)c1ccncn1 | 333407 | [C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][N][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][C][Ring1][=Branch2][=O][C][=C][C][=N][C][=N][Ring1][=Branch1] | n15ncc4cc1=O.c16ccncn1.C2(=O)C5.CC36.N4(C)C.N23 |
COc1ccc(OC)c(C2CCCN2C(=O)c2ccncc2F)c1 | 1179740 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][F][=C][Ring2][Ring1][=Branch1] | c14ccc5c7c1.c16ccncc1F.C17CCCN13.C36=O.CO4.O5C |
CC(CC1CCCC1)C(=O)NCCNC(=O)C(C)(C)C | 1071378 | [C][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C] | CC(C6)C2=O.C3(=O)C(C)(C)C.C16CCCC1.C4C5.N24.N35 |
O=C(Nc1ccc[nH]c1=O)C1CC(=O)N(c2cccc(Cl)c2)C1 | 824340 | [O][=C][Branch1][O][N][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O][C][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][=N] | c14ccc[nH]c1=O.C15CC(=O)N6C1.c16cccc(Cl)c1.O=C35.N34 |
CCn1c(SC(C)c2ccncc2)nnc1N1CCOCC1 | 950611 | [C][C][N][C][Branch1][=C][S][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][=C][N][C][C][O][C][C][Ring1][=Branch1] | n15c4nnc17.c16ccncc1.N14CCOCC1.C36C.CC5.S37 |
Cc1ccccc1COC1CCN(C(=O)Cc2ccccc2F)CC1 | 1417382 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][S] | Cc1ccccc16.C15CCN3CC1.c17ccccc1F.C3(=O)C7.C46.O45 |
Cc1cc(NC(=O)c2ccc(Cl)cc2Cl)n(CCC#N)n1 | 68446 | [C][C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][Branch1][Branch1][C][C][C][#N][N][=Ring2][Ring1][Ring2] | c15ccc(Cl)cc1Cl.Cc1cc4n6n1.C6CC#N.C35=O.N34 |
Cc1ccnc(SCCCC(=O)c2cccs2)n1 | 726307 | [C][C][=C][C][=N][C][Branch1][S][S][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][P] | Cc1ccnc5n1.C3CCC4=O.c14cccs1.S35 |
Cc1cc(C)cc(OCC(=O)NCC(F)(F)F)c1 | 548684 | [C][C][=C][C][Branch1][C][C][=C][C][Branch1][P][O][C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][P] | Cc1cc4cc(C)c1.C5C(F)(F)F.C3C2=O.O34.N25 |
O=C(NCCc1cccs1)c1ccnc(-n2cncn2)c1 | 749366 | [O][=C][Branch1][O][N][C][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=N][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][=C][Ring1][O] | c15ccnc7c1.c16cccs1.n17cncn1.O=C35.C4C6.N34 |
CS(=O)(=O)NC1CCN(C(=O)NCC2CCCO2)CC1 | 1856992 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][C][Ring1][#C] | C17CCN3CC1.C18CCCO1.CS6(=O)=O.C34=O.N67.N45.C58 |
O=C(CCc1ccc(-c2ccccc2)o1)NCCN1CCOCC1 | 471973 | [O][=C][Branch2][Ring1][Ring2][C][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][N][C][C][N][C][C][O][C][C][Ring1][=Branch1] | c16ccc7o1.c17ccccc1.N15CCOCC1.O=C3CC6.C4C5.N34 |
Cc1cccc(CN(Cc2ccccc2)CC2CCCO2)n1 | 1613583 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][O][Ring1][Branch1][=N][Ring2][Ring1][Branch1] | Cc1cccc7n1.c18ccccc1.C16CCCO1.N345.C37.C48.C56 |
COc1cc(NC(=O)COc2ccccc2C)cc(OC)c1 | 29987 | [C][O][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c15cc7cc8c1.c16ccccc1C.C3(=O)C4.CO5.N38.O46.O7C |
CCN(CC(C)C#N)C(=O)CN(C)c1ccc(C)cc1C | 1721628 | [C][C][N][Branch1][Branch2][C][C][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C] | c16ccc(C)cc1C.C4C(C)C#N.C2(=O)C5.N234.N56C.CC3 |
Cc1cccc(NCC(=O)Nc2ccc(C(N)=O)cc2)c1C | 236865 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][C] | Cc1cccc5c1C.c16ccc7cc1.C4C3=O.C7(N)=O.N45.N36 |
CN(Cc1ccccc1)C(=O)c1cccc(NC(=O)c2ccco2)c1 | 86411 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][=C] | c18cccc6c1.c19ccccc1.c17ccco1.CN35.C38=O.C47=O.C59.N46 |
CCc1ccc(OC)c(CC(NC(C)=O)C(=O)OC)c1 | 788340 | [C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][P][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C] | c16ccc4c7c1.C7C5C2=O.C3(C)=O.CC6.O4C.N35.O2C |
Cn1ccc(NC(=O)c2c[nH]nc2-c2ccccc2)n1 | 356976 | [C][N][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1] | Cn1ccc4n1.c15c[nH]nc16.c16ccccc1.C35=O.N34 |
O=C(COc1ccc(OCc2ccccc2)cc1)N1CCCC(O)C1 | 1041160 | [O][=C][Branch2][Ring1][#Branch1][C][O][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][N][C][C][C][C][Branch1][C][O][C][Ring1][#Branch1] | c16ccc7cc1.N13CCCC(O)C1.c18ccccc1.O=C3C4.O46.O57.C58 |
COC(=O)C(C#N)CC(=O)c1ccc2c(c1)OCCO2 | 707390 | [C][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c14ccc2c(c1)OCCO2.C3(=O)C(C#N)CC4=O.CO3 |
COc1cc(CN(C)Cc2ccc(C#N)cc2)cc(OC)c1 | 1582669 | [C][O][C][=C][C][Branch2][Ring1][Ring1][C][N][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c13cc4cc7c1.c18ccc(C#N)cc1.N56C.CO3.C57.C68.O4C |
CN(C(=O)COc1cc(Cl)ccc1C(N)=O)C1CC1 | 694099 | [C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch1][C][N][=O][C][C][C][Ring1][Ring1] | c14cc(Cl)ccc16.C2(=O)C3.CN25.C6(N)=O.C15CC1.O34 |
O=C(CCCN1CCOC1=O)NCCc1ccccc1 | 639080 | [O][=C][Branch1][N][C][C][C][N][C][C][O][C][Ring1][Branch1][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C2CCC4.N14CCOC1=O.c15ccccc1.C3C5.N23 |
COCCn1c(-c2n[nH]c(N)n2)nc2ccccc21 | 754288 | [C][O][C][C][N][C][Branch1][O][C][=N][NH1][C][Branch1][C][N][=N][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C] | n14c5nc2ccccc21.c15n[nH]c(N)n1.C3C4.CO3 |
Cc1ccc(C(=O)N2CCCC2c2ccco2)cc1N1CCNC1=O | 1505274 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][C][N][C][C][N][C][Ring1][Branch1][=O] | Cc1ccc4cc15.N13CCCC16.N15CCNC1=O.c16ccco1.C34=O |
CC(NC(=O)c1ccc[nH]c1=O)C(=O)NC(C)(C)C | 1660399 | [C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C] | c16ccc[nH]c1=O.CC4C3=O.C5(C)(C)C.C26=O.N24.N35 |
Cc1cc(COC(=O)CNS(=O)(=O)c2c(C)noc2C)no1 | 158753 | [C][C][=C][C][Branch2][Ring1][O][C][O][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][=N][O][Ring2][Ring1][Branch1] | S6(=O)(=O)c1c(C)noc1C.Cc1cc7no1.C3(=O)C5.C47.O34.N56 |
CC(=O)NC(C(=O)N1CCCc2ccccc21)C(C)C | 480498 | [C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Branch1][C][C][C] | N14CCCc2ccccc21.C5(C4=O)C(C)C.CC3=O.N35 |
O=C1CSc2ccc(C(=O)Nc3ccc(F)c(F)c3)cc2N1 | 72960 | [O][=C][C][S][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Ring1][P][N][Ring2][Ring1][Branch1] | O=C1CSc2ccc6cc2N1.c15ccc(F)c(F)c1.C46=O.N45 |
COc1cc(C)c(C)cc1C(O)CCNc1cccc(C#N)c1 | 714568 | [C][O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][Branch1][C][O][C][C][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | c12cc(C)c(C)cc15.c14cccc(C#N)c1.C5(O)CC3.CO2.N34 |
COC(=O)CNC1CS(=O)(=O)c2ccccc21 | 466992 | [C][O][C][=Branch1][C][=O][C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | N4C1CS(=O)(=O)c2ccccc21.C3(=O)C4.CO3 |
CC(OCC(F)(F)F)c1nc(CC(=O)NC2CCCCC2)no1 | 1063214 | [C][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=N][C][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=N][O][Ring1][#C] | c17nc8no1.C16CCCCC1.C5C(F)(F)F.C8C3=O.CC47.O45.N36 |
CCNC(=O)N1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1 | 983161 | [C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][C] | N14CCN5CC1.c17ccc8cc1.C8(C)(C)C.C34=O.C57=O.CC6.N36 |
COCC1CCCN(C(=O)c2c[nH]nc2-c2cccc(Cl)c2)C1 | 1300546 | [C][O][C][C][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring2] | C16CCCN3C1.c17cccc(Cl)c1.c15c[nH]nc17.C35=O.CO4.C46 |
CCC(C)n1ncc(C(=O)Nc2ccc(C)cc2OC)c1C1CC1 | 1350021 | [C][C][C][Branch1][C][C][N][N][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][C][=C][Ring1][P][C][C][C][Ring1][Ring1] | c15ccc(C)cc14.n17ncc6c18.CCC7C.C36=O.C18CC1.N35.O4C |
Cc1nc(NC2CC2)cc(-c2ccc(F)c(C)c2)n1 | 1246915 | [C][C][=N][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=C][C][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][C][=C][Ring1][Branch2][=N][Ring2][Ring1][C] | Cc1nc3cc5n1.c15ccc(F)c(C)c1.C14CC1.N34 |
CC1=c2c(C)nn(-c3cccc(Cl)c3C)c2=NC(=O)C1 | 1853519 | [C][C][=C][C][Branch1][C][C][=N][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=C][=N][C][=Branch1][C][=O][C][Ring2][Ring1][Ring1] | CC1=c2c(C)nn4c2=NC(=O)C1.c14cccc(Cl)c1C |
CCCCN(C(=O)c1cnccn1)C(C)c1ccccc1 | 1084950 | [C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cnccn1.c16ccccc1.CCCC3.N234.C25=O.C46C |
CNC(=O)c1ccc(S(=O)(=O)N(C)CCC(C)C)cc1 | 674861 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Branch1][C][C][C][C][=C][Ring1][S] | c15ccc(S4(=O)=O)cc1.C3CC(C)C.C25=O.N34C.CN2 |
Cc1nn(C(F)F)c(C)c1CC(=O)N(C(C)C)C1CCOCC1 | 1184811 | [C][C][=N][N][Branch1][=Branch1][C][Branch1][C][F][F][C][Branch1][C][C][=C][Ring1][=Branch2][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][C][O][C][C][Ring1][=Branch1] | Cc1nn5c(C)c16.C14CCOCC1.C6C2=O.C5(F)F.N234.C3(C)C |
CC(=O)C(C)n1nc(CO)cc1-c1cccc(Cl)c1 | 1128163 | [C][C][=Branch1][C][=O][C][Branch1][C][C][N][N][=C][Branch1][Ring1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | n12nc3cc14.c14cccc(Cl)c1.CC(=O)C2C.C3O |
Cc1n[nH]c(C)c1NC(=O)Nc1ccc(Cn2ccccc2=O)cc1 | 1747599 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][=C][Ring1][=C] | Cc1n[nH]c(C)c15.c16ccc8cc1.n17ccccc1=O.C34=O.N35.N46.C78 |
CC(C)c1nnc(NC(=O)c2c[nH]c3ccc(F)cc3c2=O)s1 | 256733 | [C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][O][=O][S][Ring2][Ring1][Ring2] | c16c[nH]c2ccc(F)cc2c1=O.c17nnc5s1.CC7C.C46=O.N45 |
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