SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
NC(=O)NCCC(=O)Nc1ccc(Cl)c(S(N)(=O)=O)c1 | 695655 | [N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][O] | c15ccc(Cl)c(S(N)(=O)=O)c1.C4CC3=O.NC2=O.N24.N35 |
O=c1cc(Cn2cncn2)nc2n1CCCN(Cc1cccnc1)C2 | 1492857 | [O][=C][C][=C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][N][=C][N][Ring1][N][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][=C] | O=c1cc5nc2n1CCCN3C2.c16cccnc1.n14cncn1.C45.C36 |
CN(C)C(=O)c1nn(C)c2c1CCN(Cc1nccs1)C2 | 1510693 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][N][Branch1][=Branch2][C][C][=N][C][=C][S][Ring1][Branch1][C][Ring1][N] | c15nn(C)c2c1CCN4C2.c16nccs1.CN3C.C35=O.C46 |
CCCc1cc(NC(=O)c2cc(=O)[nH]c3ccc(Cl)cc23)n[nH]1 | 1697737 | [C][C][C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][N][Ring1][#Branch1][=N][NH1][Ring2][Ring1][Ring2] | c16cc(=O)[nH]c2ccc(Cl)cc12.c17cc5n[nH]1.CCC7.C46=O.N45 |
C=CCNC(=O)Nc1cc2sc(C)nc2cc1OC | 1003963 | [C][=C][C][N][C][=Branch1][C][=O][N][C][=C][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][=C][Ring1][#Branch2][O][C] | c17cc2sc(C)nc2cc15.C=CC6.C34=O.N36.N47.O5C |
CSc1ccc(C(=O)NCCCn2c(C)nc3ccccc32)cc1 | 1754313 | [C][S][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][N][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch1] | n17c(C)nc2ccccc21.c18ccc6cc1.C5CC7.C46=O.CS8.N45 |
CN(Cc1cccc(C#N)c1)C(=O)c1sccc1Br | 638238 | [C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][Br] | c15cccc(C#N)c1.c14sccc1Br.CN23.C24=O.C35 |
CC1CCN(C(=O)NCc2cccc(NC(=O)c3ccco3)c2)CC1 | 611172 | [C][C][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][=C][C][C][Ring2][Ring1][Branch2] | CC1CCN4CC1.c1%10cccc8c1.c19ccco1.C45=O.C69=O.N57.C7%10.N68 |
Cc1c(C(=O)NCc2cccc3ccccc23)cnn1C | 1070159 | [C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=N][N][Ring2][Ring1][Ring1][C] | c17cccc2ccccc12.Cc1c6cnn1C.C46=O.N45.C57 |
Cc1nc(NC(=O)Cn2cc(Br)ccc2=O)sc1C | 409300 | [C][C][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][Br][C][=C][C][Ring1][#Branch1][=O][S][C][=Ring1][P][C] | n15cc(Br)ccc1=O.Cc1nc4sc1C.C3(=O)C5.N34 |
Cc1c(C(=O)N2Cc3ccccc3CC2C(N)=O)oc2ccccc12 | 968538 | [C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#Branch2][C][Branch1][C][N][=O][O][C][=C][C][=C][C][=C][Ring2][Ring1][Branch2][Ring1][=Branch1] | N14Cc2ccccc2CC15.Cc1c6oc2ccccc12.C46=O.C5(N)=O |
CCN(C)c1ccc(C(=O)NCC(=O)N(C)C)cc1 | 1660264 | [C][C][N][Branch1][C][C][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][#C] | c16ccc7cc1.C5C3=O.N46C.C27=O.N3(C)C.CC4.N25 |
CCN(CC)C(=O)Cc1csc(Nc2ccccn2)n1 | 692439 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][N] | c18csc6n1.c17ccccn1.C3(=O)C8.N345.CC4.C5C.N67 |
CCc1noc(CC)c1CNS(=O)(=O)c1ccc(F)cc1 | 1315233 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | S3(=O)(=O)c1ccc(F)cc1.c14noc5c16.CC4.C5C.C26.N23 |
COc1ccc(Br)c(C(=O)OCCOC(C)C)c1 | 818948 | [C][O][C][=C][C][=C][Branch1][C][Br][C][Branch1][=C][C][=Branch1][C][=O][O][C][C][O][C][Branch1][C][C][C][=C][Ring1][S] | c16ccc(Br)c7c1.C27=O.C3C4.C5(C)C.CO6.O23.O45 |
CC1CN(C)CCN1C(=O)c1cncc(Br)c1 | 1366652 | [C][C][C][N][Branch1][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | CC1CN(C)CCN12.c13cncc(Br)c1.C23=O |
CC(C)N1CC(C(=O)Nc2ccc(C(=O)N(C)C)cc2)CC1=O | 330399 | [C][C][Branch1][C][C][N][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O][C][C][Ring2][Ring1][Ring1][=O] | N18CC6CC1=O.c15ccc7cc1.CC8C.C36=O.C47=O.N4(C)C.N35 |
COc1cc(S(=O)(=O)Oc2ccccn2)c(OC)cc1Cl | 1033033 | [C][O][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][C][Cl] | c14cc(S(=O)(=O)O3)c5cc1Cl.c13ccccn1.CO4.O5C |
CCOC(=O)Nc1ccc(NC(=O)NCCCO)cc1 | 831423 | [C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][N][C][C][C][O][C][=C][Ring1][=C] | c18ccc9cc1.C7CCO.C23=O.C45=O.CC6.O26.N38.N49.N57 |
NC(=O)c1ccccc1NC(=O)CNc1ccc(Cl)c(Cl)c1 | 899954 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | c15ccc(Cl)c(Cl)c1.c16ccccc14.C2(=O)C3.NC6=O.N24.N35 |
CN(C(=O)CSc1nc2ccsc2c(=O)n1C)C1CC1 | 669380 | [C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][S][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][C][C][Ring1][Ring1] | c16nc2ccsc2c(=O)n1C.C3(=O)C4.CN35.C15CC1.S46 |
O=c1c2ccccc2ncn1Cc1c(F)c(F)c(F)c(F)c1F | 93490 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][Ring1][#Branch2][C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][#Branch2][F] | O=c1c2ccccc2ncn13.c14c(F)c(F)c(F)c(F)c1F.C34 |
COc1ccc(F)cc1CN(C)C(=O)C(N)c1ccccc1 | 1846752 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13ccc(F)cc15.c16ccccc1.C2(=O)C6N.N24C.CO3.C45 |
CC1CC(C)CN(C(=O)Cn2ncc3c([nH]c4ccccc43)c2=O)C1 | 283739 | [C][C][C][C][Branch1][C][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][N][N][=C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring1][=N][=O][C][Ring2][Ring1][Branch2] | n16ncc2c([nH]c3ccccc32)c1=O.CC1CC(C)CN5C1.C5(=O)C6 |
Cc1cc(F)ccc1CCNC(=O)Nn1cnc2ccccc21 | 1293761 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][N][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | C3(=O)Nn1cnc2ccccc21.Cc1cc(F)ccc15.C5C4.N34 |
COc1ccc(C(=O)NCC(OC)c2ccc(C)s2)c(OC)c1 | 1930655 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][Ring1][O][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c15ccc8c6c1.c19ccc(C)s1.C7C49.C38=O.CO5.N37.O4C.O6C |
Cc1ccc(OCCc2ncc(C(C)(C)O)s2)cc1 | 1242262 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][S][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | Cc1ccc4cc1.c15ncc6s1.C6(C)(C)O.C3C5.O34 |
Cn1nnnc1SCC(=O)N(CC(F)(F)F)C1CCOCC1 | 1146994 | [C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][C][O][C][C][Ring1][=Branch1] | Cn1nnnc16.C15CCOCC1.C3C(F)(F)F.C4C2=O.N235.S46 |
COc1ccccc1OCCC(=O)Nn1cnc2ccccc21 | 983325 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][=Branch1][C][=O][N][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | C3CC(=O)Nn1cnc2ccccc21.c14ccccc15.CO4.O35 |
CC(C)c1nnc(CNC(=O)c2ccc(O)c(Cl)c2)n1C | 1548327 | [C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2][N][Ring1][P][C] | c15ccc(O)c(Cl)c1.c16nnc7n1C.CC6C.C35=O.C47.N34 |
CC1CN2CCCC2CN1S(=O)(=O)c1c(F)cccc1F | 1366815 | [C][C][C][N][C][C][C][C][Ring1][Branch1][C][N][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | S3(=O)(=O)c1c(F)cccc1F.CC1CN2CCCC2CN13 |
CCC(=O)NCc1sc(-c2cccs2)nc1C | 1521479 | [C][C][C][=Branch1][C][=O][N][C][C][S][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][C][=Ring1][#Branch2][C] | c15sc6nc1C.c16cccs1.CCC3=O.N34.C45 |
O=C(N=c1[nH]c2ccccc2[nH]1)c1csc(-c2nc[nH]n2)n1 | 1862312 | [O][=C][Branch1][#C][N][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][S][C][Branch1][Branch2][C][N][=C][NH1][N][=Ring1][Branch1][=N][Ring1][#Branch2] | O=C3N=c1[nH]c2ccccc2[nH]1.c13csc4n1.c14nc[nH]n1 |
COCC(C)NC(=O)Nc1cccc(NC(C)=O)c1 | 598849 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][#Branch2] | c17cccc8c1.C5C6C.C23=O.C4(C)=O.CO5.N26.N37.N48 |
CCCCNC(=O)NCCNC(=O)c1ccccc1Cl | 415006 | [C][C][C][C][N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c18ccccc1Cl.CCCC5.C23=O.C6C7.C48=O.N25.N36.N47 |
CC12CCC(C(=O)Nc3cccc(Cl)c3Cl)(OC1=O)C2(C)C | 129482 | [C][C][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][Branch1][=Branch1][O][C][Ring1][P][=O][C][Ring2][Ring1][Ring1][Branch1][C][C][C] | CC12CCC6(OC1=O)C2(C)C.c15cccc(Cl)c1Cl.C46=O.N45 |
CCCN(CC(=O)OC)C(=O)c1ccc(N)c(C)c1 | 494773 | [C][C][C][N][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][Branch1][C][C][=C][Ring1][Branch2] | c16ccc(N)c(C)c1.C5C2=O.CCC4.N345.C36=O.O2C |
CCc1nnc2n1CCN(C(=O)c1nc(-c3cccs3)oc1C)C2 | 950433 | [C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][C][=Ring1][#Branch2][C][C][Ring2][Ring1][Ring1] | c16nnc2n1CCN4C2.c15nc7oc1C.c17cccs1.C45=O.CC6 |
Cc1cscc1C(=O)N1CCN(C(=O)C(C)O)CC1 | 1482291 | [C][C][=C][S][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][C][O][C][C][Ring1][O] | N12CCN3CC1.Cc1cscc14.C3(=O)C(C)O.C24=O |
O=C(NCC(O)C(F)(F)F)Nc1ccc2c(c1)OCO2 | 605114 | [O][=C][Branch1][#C][N][C][C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c16ccc2c(c1)OCO2.C5C(O)C(F)(F)F.O=C34.N35.N46 |
CCCn1c(=O)n(CC(=O)OCc2nc(C)no2)c2ccccc21 | 383123 | [C][C][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][O][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | n15c(=O)n6c2ccccc21.c17nc(C)no1.C6C3=O.CCC5.O34.C47 |
CC(=O)Nc1nc2c(s1)CN(C(=O)c1ccsc1)CC2 | 1886973 | [C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][=C] | c15nc2c(s1)CN4CC2.c16ccsc1.CC3=O.C46=O.N35 |
CN(C)C(=O)CCCC(O)c1ccc2c(c1)OCCO2 | 708247 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][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)CCCC4O.CN3C |
Cc1csc(=O)n1CC(=O)N(CCCO)C(C)C | 504183 | [C][C][=C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][O][C][Branch1][C][C][C] | Cc1csc(=O)n15.C5C2=O.C3CCO.N234.C4(C)C |
Cc1c(C(C)NC(=O)Cc2cccc(C(F)(F)F)c2)cnn1C | 1803258 | [C][C][=C][Branch2][Ring1][=N][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=N][N][Ring2][Ring1][Branch1][C] | Cc1c5cnn1C.c16cccc7c1.C3(=O)C6.C7(F)(F)F.C45C.N34 |
CCCNC(=O)C(C)Nc1ncc(Br)cc1N | 673681 | [C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=N][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N] | c15ncc(Br)cc1N.C2(=O)C4C.CCC3.N23.N45 |
CC(C)C(=O)NCCNC(=O)CCn1ccc2ccccc21 | 982613 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | n17ccc2ccccc21.CC(C)C3=O.C4(=O)CC7.C5C6.N35.N46 |
CCOc1ncccc1CNC(=O)COc1ccc(F)cc1F | 403929 | [C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c16ccc(F)cc1F.c15ncccc18.C2(=O)C4.CC3.O35.C78.N27.O46 |
CC(C)CC(=O)N1CCCN(C(=O)c2cccc(Cl)c2)CC1 | 762024 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][S] | N13CCCN4CC1.c15cccc(Cl)c1.CC(C)CC3=O.C45=O |
O=C(C1CCCN(c2ncccn2)C1)N1CCCn2ncnc21 | 1868677 | [O][=C][Branch2][Ring1][Ring1][C][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N][N][C][C][C][N][N][=C][N][=C][Ring1][Branch1][Ring1][=Branch2] | N13CCCn2ncnc21.C15CCCN4C1.c14ncccn1.O=C35 |
COCCCNC(=O)Cn1nc(C)n2cccc2c1=O | 142490 | [C][O][C][C][C][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][N][C][=C][C][=C][Ring1][Branch1][C][Ring1][#Branch2][=O] | n16nc(C)n2cccc2c1=O.C4CC5.C3(=O)C6.CO4.N35 |
CSc1ccc(NC(=O)c2cc(C)ccc2N2CCCC2=O)cc1 | 1877686 | [C][S][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring2][Ring1][=Branch1] | c15cc(C)ccc16.c17ccc4cc1.N16CCCC1=O.C35=O.CS7.N34 |
COC1CCN(C(=O)c2ccc[nH]2)C1Cc1cccnc1 | 1927072 | [C][O][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][C][Ring1][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | C14CCN3C16.c17cccnc1.c15ccc[nH]1.C35=O.CO4.C67 |
N#Cc1ccccc1S(=O)(=O)Nc1cc(F)ccc1F | 240731 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | N#Cc1ccccc1S2(=O)=O.c13cc(F)ccc1F.N23 |
O=C(Cc1cccc2cccnc12)Nc1ccnn1C1CCCCC1 | 1050414 | [O][=C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1] | c15cccc2cccnc12.c14ccnn16.C16CCCCC1.O=C3C5.N34 |
CC(C)(C)c1csc(CNC(=O)NCc2nc(C3CC3)no2)n1 | 1869086 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][S][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][=N][Ring2][Ring1][Ring1] | c18csc9n1.c1%10nc%11no1.CC8(C)C.C45=O.C1%11CC1.C69.N46.N57.C7%10 |
O=C(CSc1nc2ccccc2[nH]1)NCCc1ccc(F)cc1 | 119183 | [O][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c17nc2ccccc2[nH]1.c16ccc(F)cc1.O=C3C5.C4C6.S57.N34 |
NC(=O)CN1CCN(C(=O)C2CCCOC2c2ccccc2)CC1 | 735107 | [N][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][O][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2] | N14CCN3CC1.C15CCCOC16.c16ccccc1.NC(=O)C4.C35=O |
Nc1c(Nc2ccccc2)ncnc1N1CCCCCC1 | 1820599 | [N][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][=C][Ring1][=N][N][C][C][C][C][C][C][Ring1][#Branch1] | Nc1c3ncnc14.N14CCCCCC1.c15ccccc1.N35 |
CCN1CC(CN(C)C(=O)CCn2cccn2)Oc2ccccc21 | 532749 | [C][C][N][C][C][Branch2][Ring1][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][N][C][=C][C][=N][Ring1][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | N14CC7Oc2ccccc21.C3(=O)CC6.n16cccn1.N35C.CC4.C57 |
O=C1C2CCCC2=NN1c1nc2ccccc2s1 | 270372 | [O][=C][C][C][C][C][C][Ring1][Branch1][=N][N][Ring1][Branch2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | O=C1C2CCCC2=NN13.c13nc2ccccc2s1 |
CCC1CCCCN1C(=O)C1COc2ccccc2O1 | 1653411 | [C][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | C14COc2ccccc2O1.C15CCCCN13.C34=O.CC5 |
Cc1c(NC(=O)CC2NC(=O)c3ccccc3NC2=O)cnn1C | 1286722 | [C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][N][=O][C][=N][N][Ring2][Ring1][=Branch1][C] | C16NC(=O)c2ccccc2NC1=O.Cc1c5cnn1C.C4(=O)C6.N45 |
Cc1ccc(C(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1 | 183350 | [C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc6cc1.C17CC(=O)N8C1.c18ccccc1.C46=O.N45.C57 |
CC(C)(C)NC(=O)C1CCN(C(=O)c2ccccc2Cl)CC1 | 242556 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][#C] | C16CCN4CC1.c17ccccc1Cl.CC5(C)C.C36=O.C47=O.N35 |
CCOC(=O)c1cnc(SC)nc1-c1c(OC)cccc1OC | 917152 | [C][C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Ring1][S][C][N][=C][Ring1][Branch2][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][O][C] | c16cnc7nc18.c18c4cccc15.C26=O.CC3.O23.S7C.O4C.O5C |
CS(=O)(=O)c1cccc(C(=O)NCC2CC3CCC2C3)c1 | 893206 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][=C][Ring1][P] | CS(=O)(=O)c1cccc6c1.C17CC2CCC1C2.C46=O.N45.C57 |
CC1CCN(C(=O)c2ccc(C(=O)N3CCC(C)CC3)cc2)CC1 | 16868 | [C][C][C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][#C][C][C][Ring2][Ring1][#Branch1] | CC1CCN4CC1.c16ccc7cc1.N15CCC(C)CC1.C46=O.C57=O |
Fc1ccc2c(c1)CCN(Cc1nnnn1-c1ccccc1)C2 | 1415737 | [F][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Branch1][P][C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1] | Fc1ccc2c(c1)CCN3C2.c14nnnn15.c15ccccc1.C34 |
CCOC(=O)CC1CCCCN1C(=O)Cn1cncn1 | 1152689 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=N][C][=N][Ring1][Branch1] | C16CCCCN13.n15cncn1.C2(=O)C6.C3(=O)C5.CC4.O24 |
Cc1ccnc2nc(C(=O)OC(C)c3ccc(F)cc3)nn12 | 1799109 | [C][C][=C][C][=N][C][=N][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][N][Ring2][Ring1][Branch1][Ring1][P] | Cc1ccnc2nc6nn12.c17ccc(F)cc1.C46=O.C57C.O45 |
CCOC(=O)CNC(=O)Cn1nc2ccccn2c1=O | 491517 | [C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][Ring1][=Branch2][=O] | n17nc2ccccn2c1=O.C3(=O)C6.C4(=O)C7.CC5.O35.N46 |
O=C(Cc1ccc(NCc2ccncc2)cc1)NCc1ccccc1 | 454517 | [O][=C][Branch2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccc6cc1.c18ccncc1.c19ccccc1.O=C3C7.N46.C48.N35.C59 |
Cc1ccccc1CNC(=O)c1cc(S(N)(=O)=O)oc1C | 1278706 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][O][C][=Ring1][=Branch2][C] | c14cc(S(N)(=O)=O)oc1C.Cc1ccccc15.C24=O.C35.N23 |
CCOC(=O)c1ccc(CN(C)c2c(N)n(CC)c(=O)[nH]c2=O)o1 | 1436761 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][Branch1][C][C][C][=C][Branch1][C][N][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch2][=O][O][Ring2][Ring1][Ring1] | c16c(N)n8c(=O)[nH]c1=O.c17ccc9o1.C37=O.N56C.CC4.O34.C59.C8C |
CN(C)C(=O)c1ccccc1-c1ncc(-c2ccc(F)cc2)o1 | 1611585 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring1][N] | c14ccccc15.c16ccc(F)cc1.c15ncc6o1.CN3C.C34=O |
CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2O)cc1 | 389454 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][N][O][C][=C][Ring2][Ring1][Ring1] | CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2O)cc1 |
Cc1cc(C(=O)OCc2nc3ccccc3o2)on1 | 1601509 | [C][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][O][N][=Ring2][Ring1][C] | c17nc2ccccc2o1.Cc1cc6on1.C46=O.O45.C57 |
Cc1cc(=O)c2cc(OCC(F)(F)F)ccc2[nH]1 | 489715 | [C][C][=C][C][=Branch1][C][=O][C][=C][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][N][NH1][Ring1][P] | Cc1cc(=O)c2cc4ccc2[nH]1.C3C(F)(F)F.O34 |
N#Cc1ccc(C(=O)OCCCC2CCCO2)cc1 | 1547846 | [N][#C][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][O][Ring1][Branch1][C][=C][Ring1][P] | N#Cc1ccc5cc1.C16CCCO1.C4CC6.C35=O.O34 |
CCc1ccccc1NC(=O)C1CN(Cc2ccccc2)CCO1 | 1179212 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring1][=N] | c17ccccc15.C16CN4CCO1.c18ccccc1.C36=O.CC7.N35.C48 |
Cc1ccc(CNC(=O)c2ccc(S(C)(=O)=O)cc2)c(C)c1 | 989433 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][Branch1][C][C][=C][Ring2][Ring1][Branch1] | c15ccc(S(C)(=O)=O)cc1.Cc1ccc6c(C)c1.C35=O.C46.N34 |
CCOC(=O)C(CC)Sc1nc2ccsc2c(=O)n1C | 1047908 | [C][C][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][S][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C] | c16nc2ccsc2c(=O)n1C.C3(=O)C5CC.CC4.O34.S56 |
CNS(=O)(=O)Cc1ccc(CNC(=O)c2ccoc2C)cc1 | 385758 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C][=C][Ring1][S] | c17ccc8cc1.c16ccoc1C.S5(=O)(=O)C7.C36=O.CN5.C48.N34 |
COC(=O)CC(NC(=O)c1ccc2cc[nH]c2c1)C1CC1 | 1276535 | [C][O][C][=Branch1][C][=O][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][C][Ring1][Ring1] | c16ccc2cc[nH]c2c1.C3(=O)CC57.C46=O.C17CC1.CO3.N45 |
CN(Cc1nc2ccccc2s1)C(=O)c1cccc(C#N)c1 | 142126 | [C][N][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | c16nc2ccccc2s1.c15cccc(C#N)c1.CN34.C35=O.C46 |
COc1ccnc(NCc2cc(Cl)c3c(c2)OCCCO3)n1 | 266339 | [C][O][C][=C][C][=N][C][Branch2][Ring1][#Branch1][N][C][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][C][O][Ring1][Branch2][=N][Ring2][Ring1][Ring2] | c17cc(Cl)c2c(c1)OCCCO2.c14ccnc6n1.CO4.N56.C57 |
CCCOc1cc(C)c(C)cc1C(=O)CN1CCOCC1 | 471509 | [C][C][C][O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1] | c13cc(C)c(C)cc15.N14CCOCC1.C5(=O)C4.CCC2.O23 |
Cc1nn(C)c(C)c1CC(=O)N1CCCc2ncccc21 | 934920 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N13CCCc2ncccc21.Cc1nn(C)c(C)c14.C4C3=O |
Clc1ccc(OCc2nc(C3CC3)no2)c(Br)c1 | 1117757 | [Cl][C][=C][C][=C][Branch1][P][O][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][C][Branch1][C][Br][=C][Ring1][P] | Clc1ccc5c(Br)c1.c16nc7no1.C17CC1.O45.C46 |
Cc1ccc(C2COCCN2Cc2ccc(F)c(C)c2)o1 | 1444106 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][O][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][C][=C][Ring1][Branch2][O][Ring2][Ring1][Ring2] | c14ccc(F)c(C)c1.C15COCCN13.Cc1ccc5o1.C34 |
COC(=O)COc1ccc2c(=O)c(Cl)coc2c1 | 555500 | [C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=Branch1][C][=O][C][Branch1][C][Cl][=C][O][C][Ring1][Branch2][=C][Ring1][N] | c15ccc2c(=O)c(Cl)coc2c1.C3(=O)C4.CO3.O45 |
CC(Cc1ccsc1)NC(=O)NC(CO)Cc1ccccc1 | 793069 | [C][C][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccccc1.c16ccsc1.C5(C7)CO.CC4C6.C23=O.N24.N35 |
CCC1CN(C(C)C(=O)OCCOC)c2c(N)cccc2O1 | 1068289 | [C][C][C][C][N][Branch1][=C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][O][C][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][O][Ring2][Ring1][Ring2] | C17CN6c2c(N)cccc2O1.C6(C)C3=O.C4C5.CC7.O34.O5C |
Cc1ccc(C)c(NC(=O)N2CCOCC2C2CC2)c1 | 1359957 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Ring1] | Cc1ccc(C)c5c1.N14CCOCC16.C34=O.C16CC1.N35 |
CC(CN1CCCC1=O)NC(=O)Nc1ccccc1Cn1cccn1 | 644436 | [C][C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=N][Ring1][Branch1] | c15ccccc18.N17CCCC1=O.n16cccn1.CC4C7.C23=O.N24.N35.C68 |
Cc1cc(NC(=O)CSc2ccc(C)c(C)c2)no1 | 1768983 | [C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][=N][O][Ring2][Ring1][C] | c16ccc(C)c(C)c1.Cc1cc5no1.C3(=O)C4.N35.S46 |
NC(=O)c1ccc(C2CN(Cc3ccc(F)cc3)CCO2)nc1 | 1030287 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][O][Ring1][=C][N][=C][Ring2][Ring1][Ring2] | c15ccc7nc1.C17CN4CCO1.c16ccc(F)cc1.NC5=O.C46 |
Cn1cc(S(=O)(=O)NCCNC(=O)CC2CCCCC2)cn1 | 807251 | [C][N][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][=Branch1][C][=N][Ring2][Ring1][Branch1] | Cn1cc(S6(=O)=O)cn1.C17CCCCC1.C3(=O)C7.C4C5.N46.N35 |
Cc1ccc(C)c(NC(=O)c2cc(CN3CCOCC3)on2)c1 | 281004 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][O][N][=Ring1][N][=C][Ring2][Ring1][=Branch1] | Cc1ccc(C)c6c1.c17cc8on1.N15CCOCC1.C47=O.N46.C58 |
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