SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1ccc(NC(=O)c2cc(S(N)(=O)=O)oc2C)cc1F | 1278615 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][O][C][=Ring1][=Branch2][C][C][=C][Ring2][Ring1][Ring1][F] | c15cc(S(N)(=O)=O)oc1C.Cc1ccc4cc1F.C35=O.N34 |
CC(C)(C)NC(=O)CNC(=O)Cc1cc(Cl)c2c(c1)OCCO2 | 236384 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][O][Ring1][#Branch1] | c17cc(Cl)c2c(c1)OCCO2.CC5(C)C.C3(=O)C6.C4(=O)C7.N35.N46 |
CCSc1nnc(N)n1C(CC)C(=O)Nc1ccccc1OC | 520758 | [C][C][S][C][=N][N][=C][Branch1][C][N][N][Ring1][=Branch1][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | c17nnc(N)n16.c15ccccc13.C6(CC)C2=O.CC4.S47.N25.O3C |
O=C(NCc1ccccc1Cl)c1ccn2ccsc12 | 1171263 | [O][=C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][=C][N][C][=C][S][C][=Ring1][Branch2][Ring1][Branch1] | c15ccn2ccsc12.c16ccccc1Cl.O=C35.N34.C46 |
Cc1cc2oc(=O)cc(CNC(=O)c3ccco3)c2cc1Cl | 1645702 | [C][C][=C][C][O][C][=Branch1][C][=O][C][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=Ring1][S][C][=C][Ring2][Ring1][Ring2][Cl] | Cc1cc2oc(=O)cc7c2cc1Cl.c16ccco1.C46=O.C57.N45 |
O=C(Cc1cccc(F)c1F)Nc1cccc(-c2nc[nH]n2)c1 | 1298697 | [O][=C][Branch1][=C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][N][C][=C][C][=C][C][Branch1][Branch2][C][N][=C][NH1][N][=Ring1][Branch1][=C][Ring1][O] | c15cccc(F)c1F.c14cccc6c1.c16nc[nH]n1.O=C3C5.N34 |
Cc1cc(=O)[nH]c(-c2ccc(NC(=O)c3occc3C)cc2)n1 | 949878 | [C][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][C][=C][Ring1][#C][=N][Ring2][Ring1][=Branch1] | Cc1cc(=O)[nH]c7n1.c17ccc5cc1.c16occc1C.C46=O.N45 |
CCCC(=O)NCCc1csc(-n2nc(C)cc2C)n1 | 1398526 | [C][C][C][C][=Branch1][C][=O][N][C][C][C][=C][S][C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=N][Ring1][N] | n16nc(C)cc1C.c15csc6n1.CCCC3=O.C4C5.N34 |
O=C(COc1cccc(NC(=O)C2CC2)c1)Oc1cccc(F)c1 | 631311 | [O][=C][Branch2][Ring1][#Branch1][C][O][C][=C][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][Ring1][N][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c16cccc8c1.c17cccc(F)c1.O=C3C5.C49=O.C19CC1.O56.N48.O37 |
COC(=O)CSc1nnc2c(n1)[nH]c1ccccc12 | 298781 | [C][O][C][=Branch1][C][=O][C][S][C][=N][N][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | c15nnc2c(n1)[nH]c1ccccc12.C3(=O)C4.CO3.S45 |
CC(=O)N1CCCc2cc(S(=O)(=O)CC(C)C#N)ccc21 | 326975 | [C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][C][#N][=C][C][=C][Ring1][=C][Ring2][Ring1][C] | N13CCCc2cc(S(=O)(=O)CC(C)C#N)ccc21.CC3=O |
CC(NS(=O)(=O)c1cc(N)ccc1Cl)C1CC1 | 1813573 | [C][C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][Cl][C][C][C][Ring1][Ring1] | S3(=O)(=O)c1cc(N)ccc1Cl.CC24.C14CC1.N23 |
Cn1c(COc2ccccc2Cl)nnc1SCCC#N | 385966 | [C][N][C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][N][=C][Ring1][=C][S][C][C][C][#N] | Cn1c6nnc17.c14ccccc1Cl.C5CC#N.C36.O34.S57 |
CCn1nc2n(Cc3ccccc3)c(=O)c3sccc3n2c1=O | 1879706 | [C][C][N][N][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][Ring1][P][C][Ring2][Ring1][Ring2][=O] | n14nc2n5c(=O)c3sccc3n2c1=O.c16ccccc1.CC4.C56 |
Cc1cccc(C)c1NC(=O)NCCNC(=O)c1ccco1 | 583497 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | Cc1cccc(C)c17.c18ccco1.C23=O.C5C6.C48=O.N27.N35.N46 |
COc1cccc(CC(=O)OCC(=O)Nc2ccc(C)c(F)c2)c1 | 123805 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][=C][Ring2][Ring1][=Branch1] | c17ccc(C)c(F)c1.c16cccc8c1.C8C3=O.C5C4=O.CO6.O35.N47 |
COCCNC(=O)NCCNC(=O)c1ccc(F)cc1 | 663183 | [C][O][C][C][N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c19ccc(F)cc1.C5C6.C23=O.C7C8.C49=O.CO5.N26.N37.N48 |
COC(=O)c1ccc(COC(=O)c2c[nH]c3ccccc23)o1 | 106796 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][O][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][O][Ring2][Ring1][C] | c18c[nH]c2ccccc12.c17ccc9o1.C47=O.C58=O.CO4.C69.O56 |
Cc1cc(NC(=O)Cn2c(=O)cnc3ccccc32)ccn1 | 1891715 | [C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=C][C][=N][Ring2][Ring1][Branch1] | n16c(=O)cnc2ccccc21.Cc1cc5ccn1.C4(=O)C6.N45 |
OCCCSc1nncn1-c1cccc(Cl)c1 | 1672423 | [O][C][C][C][S][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c13cccc(Cl)c1.c14nncn13.OCCC2.S24 |
CC1COCCN1C(=O)NCCc1c(F)cccc1F | 659184 | [C][C][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | c15c(F)cccc1F.CC1COCCN12.C23=O.C4C5.N34 |
Cn1nnnc1SCC(=O)NCC1CCCO1 | 131291 | [C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1] | Cn1nnnc16.C15CCCO1.C4C2=O.S46.N23.C35 |
COc1ccc(C(=O)CCC(=O)NC2(C#N)CC2)cc1F | 1218678 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][C][F] | c14ccc6cc1F.C6(=O)CCC3=O.C15(C#N)CC1.CO4.N35 |
CCCNC(=O)CNC(=O)NC(C)c1ccccc1Br | 638988 | [C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | c18ccccc1Br.C2(=O)C6.CCC5.C34=O.C78C.N25.N36.N47 |
CCOc1c(OC)ccc2c1C(c1cncs1)NCC2 | 1529155 | [C][C][O][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][C][Branch1][Branch2][C][=C][N][=C][S][Ring1][Branch1][N][C][C][Ring1][O] | c14c5ccc2c1C(c1cncs1)NCC2.CC3.O34.O5C |
Cc1cnn(-c2ccc(C(=O)Nc3ccc(F)c(F)c3F)cc2)c1 | 1648011 | [C][C][C][=N][N][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F][C][=C][Ring2][Ring1][C][C][=Ring2][Ring1][#Branch1] | c15ccc(F)c(F)c1F.c17ccc6cc1.Cc1cnn7c1.C46=O.N45 |
CCN1CCN(C(=O)CCc2ccc(N3CCCC3)c(N)c2)CC1 | 1631433 | [C][C][N][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][N][=C][Ring1][N][C][C][Ring2][Ring1][=Branch1] | c17ccc6c(N)c1.N15CCN4CC1.C4(=O)CC7.N16CCCC1.CC5 |
O=C(NCc1cc(F)cc2c1OCOC2)C1CCCCC1 | 551586 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][O][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1] | c16cc(F)cc2c1OCOC2.C15CCCCC1.O=C35.N34.C46 |
Nc1ccc(OCC(=O)Nc2ccc(Cl)cc2)c(F)c1 | 486070 | [N][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][F][=C][Ring2][Ring1][Ring1] | Nc1ccc5c(F)c1.c16ccc(Cl)cc1.C4C3=O.O45.N36 |
Cc1cc(O)ccc1-n1nnc(-c2cccs2)c1N | 1086615 | [C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][N][N][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][#Branch2][N] | Cc1cc(O)ccc13.n13nnc4c1N.c14cccs1 |
COC(=O)N(C)CCCC(=O)NC(C#N)C(C)(C)C | 1282746 | [C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][Branch1][C][C][Branch1][C][C][C] | C5(C#N)C(C)(C)C.C4CCC3=O.C12=O.N24C.CO1.N35 |
Nc1c(NCCc2cccs2)ncnc1N1CCCCCC1 | 539061 | [N][C][=C][Branch1][O][N][C][C][C][=C][C][=C][S][Ring1][Branch1][N][=C][N][=C][Ring1][=C][N][C][C][C][C][C][C][Ring1][#Branch1] | Nc1c4ncnc15.N15CCCCCC1.c16cccs1.C3C6.N34 |
CCCSc1ncnc2c1ncn2C(=O)Nc1ccccc1 | 1766215 | [C][C][C][S][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ncnc2c1ncn2C3=O.c15ccccc1.CCC4.S46.N35 |
O=C(Nc1ncc(Cc2ccccc2)s1)c1ccncc1 | 121511 | [O][=C][Branch2][Ring1][Ring2][N][C][=N][C][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][N][C][=C][C][=N][C][=C][Ring1][=Branch1] | c14ncc6s1.c17ccccc1.c15ccncc1.O=C35.N34.C67 |
COC(=O)c1cc(-c2cc(C)cc(C)c2OC)on1 | 1258552 | [C][O][C][=Branch1][C][=O][C][C][=C][Branch1][P][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][O][C][O][N][=Ring1][#C] | c16cc(C)cc(C)c14.c15cc6on1.C35=O.CO3.O4C |
CCCCNC(=O)c1ccc2c(c1)[nH]c(=O)c1ccncc12 | 1751798 | [C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][Ring1][N] | c15ccc2c(c1)[nH]c(=O)c1ccncc12.CCCC4.C35=O.N34 |
CCOC(=O)CCC(C)NC(=O)c1ccn2ccnc2c1 | 1373870 | [C][C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][N][C][=C][N][=C][Ring1][Branch1][C][=Ring1][=Branch2] | c17ccn2ccnc2c1.C3(=O)CCC6C.C47=O.CC5.O35.N46 |
N#Cc1ccc(OCCSc2nnnn2C2CCOCC2)cc1 | 991678 | [N][#C][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | N#Cc1ccc4cc1.c17nnnn16.C16CCOCC1.C3C5.O34.S57 |
O=C(CSc1ccncc1)NCc1cccc(C(F)(F)F)c1 | 571621 | [O][=C][Branch1][O][C][S][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | c15cccc6c1.c17ccncc1.O=C2C4.C6(F)(F)F.S47.N23.C35 |
O=C1CC(NS(=O)(=O)N2CCCC2)CN1Cc1ccc(F)cc1 | 220605 | [O][=C][C][C][Branch1][S][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][Ring1][=C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | N3S(=O)(=O)N1CCCC1.O=C1CC3CN14.c15ccc(F)cc1.C45 |
COc1ccccc1C(C)CC(=O)Nc1cnn(-c2ccccc2)c1 | 1194388 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O] | c14ccccc16.C6(C)CC3=O.c15cnn7c1.c17ccccc1.CO4.N35 |
O=c1cccnn1CCCNS(=O)(=O)c1c(F)cccc1F | 506478 | [O][=C][C][=C][C][=N][N][Ring1][=Branch1][C][C][C][N][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.O=c1cccnn14.C4CC2.N23 |
CCCC(C)C(=O)NCCc1ccc(S(N)(=O)=O)cc1 | 95415 | [C][C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | c14ccc(S(N)(=O)=O)cc1.CCCC(C)C2=O.C3C4.N23 |
CC(OCC(F)(F)F)C(=O)NCC1CN2CCCCC2CO1 | 1387744 | [C][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][O][Ring1][#Branch2] | C17CN2CCCCC2CO1.CC4C3=O.C5C(F)(F)F.O45.N36.C67 |
CC(C)CNC(=O)c1ccc(N)c(OCC(N)=O)c1 | 474481 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][Branch1][Branch2][O][C][C][Branch1][C][N][=O][=C][Ring1][N] | c16ccc(N)c4c1.CC(C)C5.C3C(N)=O.C26=O.N25.O34 |
O=C(C1CCCO1)N1CCN(c2nccc(C(F)(F)F)n2)CC1 | 988205 | [O][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][N][C][C][N][Branch2][Ring1][Ring1][C][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#Branch2][C][C][Ring1][S] | N13CCN4CC1.c14nccc6n1.C15CCCO1.C6(F)(F)F.O=C35 |
Cc1nc(-c2cccnc2)cc(N2CCC(=O)CC2)n1 | 614219 | [C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][Branch1][N][N][C][C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][=N][Ring2][Ring1][Ring1] | Cc1nc3cc4n1.N13CCC(=O)CC1.c14cccnc1 |
CCCNC(=O)CNc1ccc(F)cc1OCC | 1222556 | [C][C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][C] | c17ccc(F)cc14.C2(=O)C6.CCC5.N25.N67.O34.C3C |
CCCCN(CC)C(=O)Cn1ncc2c1-c1ccccc1OC2 | 142881 | [C][C][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][N][=C][C][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2] | n16ncc2c1-c1ccccc1OC2.CCCC4.C3(=O)C6.N345.C5C |
CC(=O)Nc1cccc(NCCC(=O)c2ccc(F)c(C)c2)c1 | 715404 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][C][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring1] | c17ccc(F)c(C)c1.c15cccc6c1.C4CC7=O.CC3=O.N35.N46 |
CC(=O)c1csc(COc2cccc(Br)c2)n1 | 976096 | [C][C][=Branch1][C][=O][C][=C][S][C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=N][Ring1][=C] | c14cccc(Br)c1.c15csc6n1.CC5=O.C36.O34 |
Cc1cccc(OCC(=O)N2CCc3nc(C)n(C)c(=O)c3CC2)c1 | 878637 | [C][C][=C][C][=C][C][Branch2][Ring1][#C][O][C][C][=Branch1][C][=O][N][C][C][C][N][=C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][=Branch2][C][C][Ring1][=C][=C][Ring2][Ring1][Branch2] | N14CCc2nc(C)n(C)c(=O)c2CC1.Cc1cccc6c1.C5C4=O.O56 |
c1ccc(-c2cc3c(NCCN4CCOCC4)ncnc3s2)cc1 | 304067 | [C][=C][C][=C][Branch2][Ring1][N][C][=C][C][=C][Branch1][N][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][N][=C][N][=C][Ring1][#C][S][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2] | c18cc2c7ncnc2s1.c1ccc8cc1.N16CCOCC1.C5C6.N57 |
CC(=O)N1CCc2cc(NC(=O)N(C)C3CCCCC3)ccc21 | 1107694 | [C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][P][Ring2][Ring1][Ring2] | N14CCc2cc7ccc21.C18CCCCC1.CC4=O.C56=O.N68C.N57 |
O=C(Cc1c(F)cccc1F)Nc1nc(C2CC2)cs1 | 1296142 | [O][=C][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][S][Ring1][Branch2] | c15c(F)cccc1F.c14nc6cs1.O=C3C5.C16CC1.N34 |
O=C(Nc1cc[nH]n1)c1csc(Cc2ccccc2F)n1 | 997284 | [O][=C][Branch1][=Branch2][N][C][C][=C][NH1][N][=Ring1][Branch1][C][=C][S][C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring1][=N] | c17ccccc1F.c15csc6n1.c14cc[nH]n1.O=C35.N34.C67 |
CC(C)CSc1nnc(CNC(=O)c2cccc(Cl)c2)n1C | 273168 | [C][C][Branch1][C][C][C][S][C][=N][N][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][Ring1][S][C] | c18nnc7n1C.c16cccc(Cl)c1.CC(C)C5.C36=O.S58.C47.N34 |
O=C(CN1CCn2c(nnc2C2CC2)C1)NCC(F)(F)F | 1900587 | [O][=C][Branch2][Ring1][=Branch1][C][N][C][C][N][C][=Branch1][O][=N][N][=C][Ring1][Branch1][C][C][C][Ring1][Ring1][C][Ring1][N][N][C][C][Branch1][C][F][Branch1][C][F][F] | N14CCn2c6nnc2C1.C5C(F)(F)F.O=C3C4.C16CC1.N35 |
CCCNC(=O)CNC(=O)c1csc(-c2ncccn2)n1 | 1234543 | [C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][O] | c17csc8n1.c18ncccn1.C3(=O)C6.CCC5.C47=O.N35.N46 |
COc1ccc(NC(=O)c2cncn2-c2ccccc2)cn1 | 1799664 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][Ring2] | c14ccc5cn1.c16cncn17.c17ccccc1.C36=O.CO4.N35 |
CCN1CCN(CCCSc2ccccc2)C(=O)C1=O | 451681 | [C][C][N][C][C][N][Branch1][=N][C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][P][=O] | N14CCN5C(=O)C1=O.c16ccccc1.C5CC3.CC4.S36 |
CCN(CC)C(=O)c1onc(-c2ccccc2Cl)c1N | 1138937 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][O][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][N][N] | c16onc7c1N.c17ccccc1Cl.N345.C36=O.CC4.C5C |
COc1cc(COc2ccccc2C(C)=O)cc(OC)c1OC | 1634734 | [C][O][C][=C][C][Branch1][S][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][O][C] | c14cc9cc6c17.c15ccccc18.C8(C)=O.CO4.C39.O35.O6C.O7C |
CCOC(=O)c1nn(C)c2c1CN(C(=O)OC(C)(C)C)CC2 | 456489 | [C][C][O][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N] | c18nn(C)c2c1CN5CC2.C7(C)(C)C.C38=O.C45=O.CC6.O36.O47 |
CC(=O)N1CCC(c2nccnc2Nc2cccc(C)n2)CC1 | 1026613 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch1][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2] | N13CCC6CC1.c16nccnc14.c15cccc(C)n1.CC3=O.N45 |
CC(=O)Nc1ccc(OC(=O)CCSc2ccccn2)cc1 | 1293507 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][O][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c17ccc5cc1.c18ccccn1.C3(=O)CC6.CC4=O.N47.O35.S68 |
Cc1cccc(C(=O)N2CCC3(CCC(C(=O)N(C)C)O3)CC2)c1 | 1519195 | [C][C][=C][C][=C][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][O][Ring1][#Branch2][C][C][Ring1][#C][=C][Ring2][Ring1][#Branch1] | N14CCC2(CCC6O2)CC1.Cc1cccc7c1.C47=O.C56=O.N5(C)C |
Cc1noc(C)c1CC(C)NC(=O)NC1CCC(O)CC1 | 1209999 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1] | Cc1noc(C)c16.C15CCC(O)CC1.C6C4C.C23=O.N24.N35 |
COc1ccc(Cl)cc1CNC(=O)CN1CCOCC1C1CC1 | 1374346 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c13ccc(Cl)cc16.N15CCOCC17.C2(=O)C5.C17CC1.CO3.C46.N24 |
CC(=O)c1ccc(NCC(O)c2ccc3c(c2)OCO3)cc1 | 712197 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][C][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c17ccc2c(c1)OCO2.c16ccc5cc1.C4C7O.CC6=O.N45 |
CCOc1ccc(C(=O)N(C)CC2OCCc3ccccc32)cc1 | 1276482 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1] | C7C1OCCc2ccccc21.c16ccc8cc1.C48=O.N47C.CC5.O56 |
Cn1nc(CNC(=O)c2ccc(F)c(F)c2)c2ccccc21 | 860987 | [C][N][N][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | Cn1nc6c2ccccc21.c15ccc(F)c(F)c1.C35=O.C46.N34 |
COc1ccc(-c2cccc(-c3ccn(Cc4cccnc4)n3)c2)nn1 | 365869 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=Ring1][N][=C][Ring2][Ring1][C][N][=N][Ring2][Ring1][Branch2] | c15ccc8nn1.c18cccc9c1.c19ccn6n1.c17cccnc1.CO5.C67 |
CN(C)C(=O)c1ccc(Cn2nnc(-c3ccsc3)n2)cc1 | 1044988 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][N][N][=N][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][Ring1][#Branch2][C][=C][Ring1][P] | c15ccc7cc1.n16nnc8n1.c18ccsc1.CN4C.C45=O.C67 |
Cc1noc2nc(C3CC3)cc(C(=O)N(C)Cc3ccccc3F)c12 | 598838 | [C][C][=N][O][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1] | Cc1noc2nc8cc6c12.c17ccccc1F.C18CC1.C46=O.N45C.C57 |
O=C(CC1CCCC1)NCCNC(=O)c1c[nH]c2cccc(F)c12 | 1739087 | [O][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][N][C][C][N][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch2][Ring1][#Branch1] | c17c[nH]c2cccc(F)c12.C18CCCC1.O=C3C8.C5C6.C47=O.N35.N46 |
CCN(CC)C(=O)C(C)Sc1nnc(-c2ccncc2)n1C1CC1 | 1201183 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][C][Ring1][Ring1] | c18nnc9n17.c19ccncc1.C3(=O)C6C.N345.C17CC1.CC4.C5C.S68 |
CN(C(=O)c1scc2c1OCO2)c1ccccc1 | 1714927 | [C][N][Branch1][P][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][O][C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15scc2c1OCO2.c14ccccc1.CN34.C35=O |
CC(NC(=O)C(C)(C)C)C(=O)Nc1ccc(C(F)(F)F)cc1 | 417687 | [C][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c15ccc6cc1.C2(=O)C(C)(C)C.CC4C3=O.C6(F)(F)F.N24.N35 |
CCOc1ccc(C2=CCN(C(=O)c3ccnc(F)c3)CC2)cc1 | 1416864 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | c16ccc(C2=CCN4CC2)cc1.c17ccnc(F)c1.C47=O.CC5.O56 |
O=C(NCCc1ccc(-n2cccn2)cc1)NCc1ccccc1F | 419300 | [O][=C][Branch2][Ring1][Branch1][N][C][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c17ccc9cc1.c18ccccc1F.n19cccn1.O=C34.C5C7.N35.N46.C68 |
Cn1cc(C2CCCN2C(=O)Cc2csc(-c3ccco3)n2)cn1 | 981686 | [C][N][C][=C][Branch2][Ring1][=N][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][#Branch2][C][=N][Ring2][Ring1][#Branch1] | Cn1cc6cn1.C16CCCN14.c15csc7n1.c17ccco1.C4(=O)C5 |
Cc1ccc(CN(C)C(=O)CNc2ccc(C)c(F)c2)o1 | 1893431 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][O][Ring2][Ring1][Ring2] | c16ccc(C)c(F)c1.Cc1ccc7o1.C3(=O)C5.N34C.C47.N56 |
COC(CNC(=O)c1ccccn1)c1cccc(F)c1 | 1526531 | [C][O][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c16cccc(F)c1.c15ccccn1.C36C4.C25=O.CO3.N24 |
CCN1CC(C(=O)N(C)c2ccc(Oc3ccccc3)cc2)CC1=O | 824187 | [C][C][N][C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][C][Ring2][Ring1][=Branch1][=O] | N19CC8CC1=O.c17ccc5cc1.c16ccccc1.C48=O.N47C.CC9.O56 |
COc1ccc(OC)c(CN(C)C(=O)CSc2ccccc2)c1 | 1187242 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Ring2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | c14ccc5c8c1.c19ccccc1.C3(=O)C7.N36C.CO4.O5C.C68.S79 |
O=C(OCC1CC(=O)N(C2CC2)C1)c1coc2ccccc12 | 1287668 | [O][=C][Branch2][Ring1][Ring2][O][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][C][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c15coc2ccccc12.C16CC(=O)N7C1.O=C35.C17CC1.O34.C46 |
O=C(Nc1ccccc1)c1ccn(C(=O)c2ccccc2)n1 | 6973 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][=N] | c15ccn(C6=O)n1.c14ccccc1.c16ccccc1.O=C35.N34 |
O=C(CCC1CCCC1)Nc1ccc(N2CCCS2(=O)=O)cc1 | 223615 | [O][=C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][Branch1][N][C][=C][C][=C][Branch1][N][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][C][=C][Ring1][=N] | c14ccc5cc1.N15CCCS1(=O)=O.O=C3CC6.C16CCCC1.N34 |
Nc1cc(Cl)cc(Cl)c1NC(=O)CCn1cncn1 | 1796874 | [N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][N][C][=N][C][=N][Ring1][Branch1] | Nc1cc(Cl)cc(Cl)c13.C2(=O)CC4.n14cncn1.N23 |
CCNC(=O)N1CCN(C(=O)c2cccc3c2OCCO3)CC1 | 923359 | [C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1][C][C][Ring2][Ring1][C] | c18cccc2c1OCCO2.N15CCN6CC1.C45=O.C68=O.CC7.N47 |
CCOC(=O)c1sc(NC(=O)N(C)CCC(C)O)cc1C | 1284945 | [C][C][O][C][=Branch1][C][=O][C][S][C][Branch1][P][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Branch1][C][C][O][=C][C][=Ring1][#C][C] | c18sc7cc1C.C6CC(C)O.C28=O.C34=O.N46C.CC5.O25.N37 |
CCn1nnc2c(=O)n(CC=Cc3ccccc3)cnc21 | 253388 | [C][C][N][N][=N][C][C][=Branch1][C][=O][N][Branch1][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=Ring1][S][Ring2][Ring1][Ring1] | n15nnc2c(=O)n6cnc21.C=4c1ccccc1.C6C=4.CC5 |
O=C(CC1CSc2nccc(=O)n21)N1CCc2ccccc21 | 1789780 | [O][=C][Branch2][Ring1][C][C][C][C][S][C][=N][C][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][Ring1][#Branch2][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | O=C3CC1CSc2nccc(=O)n21.N13CCc2ccccc21 |
N#CCc1ccc(S(=O)(=O)Nc2cccc(-c3cn[nH]c3)c2)cc1 | 1738143 | [N][#C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][=C][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c16ccc(S4(=O)=O)cc1.c15cccc7c1.c17cn[nH]c1.N#CC6.N45 |
CN(C)C(=O)N1CCN(Cc2nc(-c3cccs3)no2)CC1 | 528850 | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2][C][C][Ring1][P] | N15CCN6CC1.c17nc8no1.c18cccs1.CN4C.C45=O.C67 |
CC(C)(C)OC(=O)N1CCC(c2cccc(O)c2F)CC1 | 1098424 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][F][C][C][Ring1][=C] | c16cccc(O)c1F.N14CCC6CC1.CC5(C)C.C34=O.O35 |
CS(=O)(=O)N1CC(C(=O)Nc2ccc3c(c2)Cc2ccccc2-3)C1 | 964497 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Ring2][Ring1][Ring2] | c16ccc2c(c1)Cc1ccccc1-2.N15CC7C1.CS5(=O)=O.C47=O.N46 |
COc1ccc(S(=O)(=O)N2CCCC(=O)C2)cc1F | 1582652 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][Ring1][S][F] | c13ccc(S4(=O)=O)cc1F.N14CCCC(=O)C1.CO3 |
OCC#Cc1ccc(OCCN2CCOCC2)cc1 | 490813 | [O][C][C][#C][C][=C][C][=C][Branch1][N][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C] | OCC#Cc1ccc4cc1.N15CCOCC1.C3C5.O34 |
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