SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
O=C(Nc1cc(Cl)ccc1-n1cncn1)c1ccco1 | 1782244 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][O][Ring1][Branch1] | c13cc(Cl)ccc15.n15cncn1.c14ccco1.O=C24.N23 |
COc1ccc(C2CC(C(F)(F)F)n3nccc3N2)cc1 | 1590939 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][N][=C][C][=C][Ring1][Branch1][N][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | C15CC(C(F)(F)F)n2nccc2N1.c14ccc5cc1.CO4 |
CNC(=O)NC(C)(C)C(=O)NCCC1CCCC1 | 660502 | [C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][Branch1] | C5(C)(C)C4=O.C17CCCC1.C23=O.C6C7.CN2.N35.N46 |
O=C(NCCNc1ncccn1)c1ccc(Cl)c(Cl)c1 | 640786 | [O][=C][Branch1][=N][N][C][C][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | c16ccc(Cl)c(Cl)c1.c15ncccn1.O=C26.C3C4.N23.N45 |
Cc1ccc(NC(=O)N(C)C)c(C(=O)NCc2ccc(F)cc2)c1 | 1064198 | [C][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][#Branch1] | Cc1ccc7c8c1.c19ccc(F)cc1.C34=O.N4(C)C.C58=O.N37.N56.C69 |
COc1ccc(CC(=O)Oc2ccc(F)cc2)cc1OC | 1684615 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][P][O][C] | c14ccc7cc16.c15ccc(F)cc1.C7C3=O.CO4.O35.O6C |
CC(NC(=O)NCc1ncn(C)n1)C12CC3CC(CC(C3)C1)C2 | 1442213 | [C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2] | C129CC3CC(CC(C3)C1)C2.c18ncn(C)n1.CC69.C45=O.N46.N57.C78 |
Cc1cc(C(=O)N(C)c2nc3ccccc3s2)cc(=O)[nH]1 | 1552483 | [C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=C][C][=Branch1][C][=O][NH1][Ring2][Ring1][Ring2] | c15nc2ccccc2s1.Cc1cc6cc(=O)[nH]1.C46=O.N45C |
Cc1cc(NCCc2ccc(S(N)(=O)=O)cc2)n2nc(C)cc2n1 | 1032506 | [C][C][C][=C][Branch2][Ring1][=Branch1][N][C][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][N][=Ring2][Ring1][#Branch1] | Cc1cc4n2nc(C)cc2n1.c15ccc(S(N)(=O)=O)cc1.C3C5.N34 |
Cc1c(F)cccc1NS(=O)(=O)c1ccc2c(c1)OCCO2 | 96254 | [C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | S3(=O)(=O)c1ccc2c(c1)OCCO2.Cc1c4cccc1F.N34 |
N#Cc1cccc(NC(=O)COc2ccc(Cl)cc2)c1 | 9540 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][C] | N#Cc1cccc6c1.c15ccc(Cl)cc1.C3(=O)C4.N36.O45 |
COc1ccc(OCC(=O)Nc2ccccc2OC(F)F)cc1 | 34494 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F][C][=C][Ring2][Ring1][Branch1] | c15ccc6cc1.c18ccccc17.C4C3=O.O7C(F)F.CO5.O46.N38 |
CNC(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O | 23496 | [C][N][C][=Branch1][C][=O][C][N][Branch1][=N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][S][Branch1][C][C][=Branch1][C][=O][=O] | c15cc(C)ccc1C.C2(=O)C3.S4(C)(=O)=O.N345.CN2 |
Cc1ccc(C(=O)NCc2cc(F)cc(F)c2)cc1 | 409530 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C] | c16cc(F)cc(F)c1.Cc1ccc5cc1.C35=O.N34.C46 |
O=C(NC1CC(=O)N(Cc2cccc3ccccc23)C1)c1ccco1 | 218496 | [O][=C][Branch2][Ring1][=N][N][C][C][C][=Branch1][C][=O][N][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring1][P][C][=C][C][=C][O][Ring1][Branch1] | c18cccc2ccccc12.C15CC(=O)N7C1.c16ccco1.O=C46.N45.C78 |
CCCNC(=O)c1cc(-c2ccc(F)cc2)[nH]c1C | 143533 | [C][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][C][=Ring1][N][C] | c15cc6[nH]c1C.c16ccc(F)cc1.CCC4.C35=O.N34 |
O=C(Nc1nnc(SCc2ccccn2)s1)NC1CC1 | 465306 | [O][=C][Branch2][Ring1][Branch1][N][C][=N][N][=C][Branch1][O][S][C][C][=C][C][=C][C][=N][Ring1][=Branch1][S][Ring1][=N][N][C][C][C][Ring1][Ring1] | c16nnc9s1.c18ccccn1.O=C34.C17CC1.N36.S59.C58.N47 |
Cc1nc(CNC(=O)NCc2ccc(-n3cccn3)cc2)oc1C | 1235421 | [C][C][N][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][O][C][=Ring2][Ring1][=Branch1][C] | Cc1nc8oc1C.c19ccc%10cc1.n1%10cccn1.C45=O.C68.N46.N57.C79 |
Nc1cc(C(=O)N2CCCCC2)nn1-c1ccccc1 | 1813395 | [N][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=N][N][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] | Nc1cc4nn15.N13CCCCC1.c15ccccc1.C34=O |
CC(C)Cc1noc(C2CCN(C(=O)C3CCCO3)CC2)n1 | 538423 | [C][C][Branch1][C][C][C][C][=N][O][C][Branch2][Ring1][=Branch1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][C][Ring1][=N][=N][Ring2][Ring1][C] | C17CCN4CC1.c16noc7n1.C15CCCO1.CC(C)C6.C45=O |
Cc1nc(CN2CCC3(CCN(C(=O)C4CC=CC4)C3)C2=O)cs1 | 1507507 | [C][C][=N][C][Branch2][Ring1][S][C][N][C][C][C][Branch2][Ring1][Ring2][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1][C][Ring1][N][C][Ring1][S][=O][=C][S][Ring2][Ring1][#Branch1] | N17CCC2(CCN5C2)C1=O.Cc1nc8cs1.C16CC=CC1.C56=O.C78 |
CC(C)(C)OC(=O)NCCCC(=O)NC1CCCCC1 | 305256 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | C6CCC4=O.C17CCCCC1.CC5(C)C.C23=O.O25.N36.N47 |
CC(C)(C)OC(=O)N1CC(CC(=O)NC2CC=CCC2)C1 | 1058544 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][C][Ring1][=Branch1][C][Ring1][=C] | C17CC=CCC1.N14CC8C1.CC6(C)C.C8C5=O.C34=O.O36.N57 |
CCOc1ccccc1CC(=O)N1CC(C)C(C)(O)C1 | 1403061 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][O][C][Ring1][Branch2] | N12CC(C)C(C)(O)C1.c14ccccc15.C5C2=O.CC3.O34 |
COc1cccc(C(=O)NCc2cnn(Cc3ccccc3)c2)c1F | 1383193 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][=C][Ring2][Ring1][=Branch1][F] | c15cccc7c1F.c19cnn8c1.c1%10ccccc1.C47=O.CO5.N46.C69.C8%10 |
O=C(c1cn[nH]n1)N(Cc1nccn1C(F)F)C1CC1 | 660727 | [O][=C][Branch1][Branch2][C][C][=N][NH1][N][=Ring1][Branch1][N][Branch1][=C][C][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][C][F][F][C][C][C][Ring1][Ring1] | c17nccn16.c15cn[nH]n1.O=C25.N234.C6(F)F.C14CC1.C37 |
COc1cc(C(=O)N2CCC(C(N)=O)c3ccccc32)ccc1C | 1907929 | [C][O][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][=C][C][=C][Ring2][Ring1][Branch1][C] | N14CCC(C(N)=O)c2ccccc21.c15cc6ccc1C.C46=O.CO5 |
COc1ccnc(NC(=O)CNC(=O)C(C)(C)C)c1 | 1371996 | [C][O][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][P] | c14ccnc6c1.C3(=O)C(C)(C)C.C2(=O)C5.CO4.N26.N35 |
CCC(CC)n1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)n1 | 1462126 | [C][C][C][Branch1][Ring1][C][C][N][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][S][Ring1][O][=N][Ring2][Ring1][Ring1] | n17ccc6n1.c15nc8cs1.c18ccccn1.CCC7CC.C46=O.N45 |
Cc1ccc(C(=O)N2CCN(c3cccc(N)c3)CC2)cc1C | 1620944 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Branch1][C] | Cc1ccc6cc1C.N14CCN5CC1.c15cccc(N)c1.C46=O |
CC1CC(C)CN(C(=O)Nc2cccc(-c3nnco3)c2)C1 | 533501 | [C][C][C][C][Branch1][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][C][=N][N][=C][O][Ring1][Branch1][=C][Ring1][O][C][Ring2][Ring1][Branch1] | CC1CC(C)CN4C1.c16cccc7c1.c17nnco1.C45=O.N56 |
CNC(=O)c1ccc(OC)c(NC(=O)NCCc2ccccn2)c1 | 790834 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | c19ccc6c8c1.c1%10ccccn1.C39=O.C45=O.C7C%10.CN3.O6C.N48.N57 |
COc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)c(OC)c1 | 149685 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2] | S5(=O)(=O)c1ccc(F)c(F)c1.c13ccc6c4c1.CO3.N56.O4C |
CCOC(=O)c1ccc(NC(=O)N(C)CCO)cc1 | 989593 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][=C][Ring1][=C] | c18ccc7cc1.C28=O.C34=O.N46C.C6CO.CC5.O25.N37 |
CCC(C)NC(=O)C(C)n1nc(-c2ccc3c(c2)OCO3)ccc1=O | 1826071 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][N][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][C][Ring1][#C][=O] | c17ccc2c(c1)OCO2.n16nc7ccc1=O.C4(=O)C6C.CCC5C.N45 |
Cc1ccc(S(=O)(=O)N2CCN(Cc3ccco3)CC2)cc1 | 465220 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][Branch1] | Cc1ccc(S5(=O)=O)cc1.N15CCN4CC1.c16ccco1.C46 |
COc1ccccc1C(=O)NC(C)CCc1ccco1 | 646721 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][=C][C][=C][O][Ring1][Branch1] | c13ccccc15.C4(C)CC6.c16ccco1.C25=O.CO3.N24 |
CCC1CCC(NC(=O)Cc2cccc(OCC#N)c2)CC1 | 1344027 | [C][C][C][C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][Branch1][O][C][C][#N][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2] | C17CCC6CC1.c18cccc5c1.C3(=O)C8.C4C#N.CC7.N36.O45 |
Cc1ccc(NC(=O)c2cc3ccccn3n2)cc1 | 463673 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c16cc2ccccn2n1.Cc1ccc5cc1.C46=O.N45 |
CN(C(=O)c1cc(C(N)=O)cs1)C1C2CC3CC(C2)CC1C3 | 739831 | [C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][S][Ring1][Branch2][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][Ring1][#Branch1] | C15C2CC3CC(C2)CC1C3.c16cc7cs1.CN45.C46=O.C7(N)=O |
CCOc1ccc(Cl)cc1NCc1ccoc1 | 1853188 | [C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][C][=C][O][C][=Ring1][Branch1] | c13ccc(Cl)cc15.c16ccoc1.CC2.O23.N45.C46 |
O=c1c(Br)c(Br)cnn1-c1ccccc1 | 9918 | [O][=C][C][Branch1][C][Br][=C][Branch1][C][Br][C][=N][N][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=c1c(Br)c(Br)cnn12.c12ccccc1 |
Cc1nnc(SCC(=O)Nc2ccc(OC(C)C)cc2)n1N | 118357 | [C][C][=N][N][=C][Branch2][Ring1][Branch2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][N][Ring2][Ring1][Ring2][N] | Cc1nnc8n1N.c17ccc5cc1.C6C3=O.C4(C)C.S68.N37.O45 |
COc1ccc(-n2ccc(CNC(=O)CCn3cc(C)cn3)n2)cc1 | 1843786 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][C][N][C][=C][Branch1][C][C][C][=N][Ring1][=Branch1][=N][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | c15ccc9cc1.n19ccc8n1.n17cc(C)cn1.C4(=O)CC7.CO5.C68.N46 |
CCCn1c(C)nnc1SCc1ccc(OC)c(F)c1 | 1733906 | [C][C][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][S][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][F][=C][Ring1][=Branch2] | c15ccc2c(F)c1.n14c6nnc1C.CCC4.S36.C35.O2C |
O=C(Nc1cccc(C#Cc2ccccn2)c1)c1cn2cccnc2n1 | 519524 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][O][C][#C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=C][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2] | c14cccc(C#Cc2ccccn2)c1.c15cn2cccnc2n1.O=C35.N34 |
COc1cc(C(=O)Nc2nc(C)no2)ccc1OC(C)C | 1648426 | [C][O][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][=C][C][=C][Ring1][#C][O][C][Branch1][C][C][C] | c15cc8ccc16.c17nc(C)no1.C38=O.C4(C)C.CO5.N37.O46 |
CC(=O)c1cc(Cl)cc(N(C)CCc2ccncc2)c1 | 1898750 | [C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][#C][N][Branch1][C][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][P] | c15cc4cc(Cl)c1.c16ccncc1.CC5=O.N34C.C3C6 |
CCCC1CN(C(=O)Nc2ccn(CC(F)(F)F)n2)CCO1 | 1321001 | [C][C][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][N][=Ring1][#Branch2][C][C][O][Ring2][Ring1][Ring1] | C17CN3CCO1.c15ccn6n1.C6C(F)(F)F.CCC7.C34=O.N45 |
Cc1cc(C(C)NC(=O)C2CCOc3ccccc32)c(C)s1 | 1126760 | [C][C][=C][C][Branch2][Ring1][Branch2][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Branch1][C][C][S][Ring2][Ring1][Branch1] | C4(=O)C1CCOc2ccccc21.Cc1cc6c(C)s1.C56C.N45 |
CC1(C(=O)Nc2ccc(F)cc2)Cc2ccccc2C(=O)O1 | 34962 | [C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring2][Ring1][Branch1] | CC15Cc2ccccc2C(=O)O1.c14ccc(F)cc1.C35=O.N34 |
CC(C)CCN(C)C(=O)C1CCCN1C(=O)C(C)C | 756237 | [C][C][Branch1][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][C] | C15CCCN13.CC(C)CC4.C3(=O)C(C)C.N24C.C25=O |
CCN(CC(C)C#N)C(=O)c1cccc(Cl)c1Cl | 569795 | [C][C][N][Branch1][Branch2][C][C][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl] | c15cccc(Cl)c1Cl.C4C(C)C#N.N234.C25=O.CC3 |
COc1ccccc1OC1CN(Cc2c(Cl)cncc2Cl)C1 | 1009255 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][Branch1][=C][C][C][=C][Branch1][C][Cl][C][=N][C][=C][Ring1][#Branch1][Cl][C][Ring1][=N] | c17c(Cl)cncc1Cl.c14ccccc15.C13CN6C1.CO4.O35.C67 |
CC(C)c1ccccc1NC(=O)CCc1cn2cccnc2n1 | 1889812 | [C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2] | c15cn2cccnc2n1.c16ccccc14.C3(=O)CC5.CC6C.N34 |
CCOCCNC(=O)C(c1ccccc1F)N(C)C | 1746425 | [C][C][O][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Branch1][C][C][C] | c17ccccc1F.C2(=O)C67.C4C5.N6(C)C.CC3.O34.N25 |
CCN(CC1CCCO1)C(=O)c1cnc(Nc2ccccc2)nc1 | 1573102 | [C][C][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=N] | c18cnc6nc1.c17ccccc1.C19CCCO1.N345.C38=O.CC4.C59.N67 |
CN(Cc1ccc(F)cc1)C(=O)Nc1ccc2c(c1)COC2 | 1426240 | [C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1] | c16ccc2c(c1)COC2.c17ccc(F)cc1.CN35.C34=O.C57.N46 |
COC(=O)C1CCCc2nc(-c3cccc(N)c3)nn21 | 1723878 | [C][O][C][=Branch1][C][=O][C][C][C][C][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][=N][N][Ring1][N][Ring1][S] | C4(=O)C1CCCc2nc5nn21.c15cccc(N)c1.CO4 |
CSc1cccc(-c2nnc(NC(=O)Cc3ccccc3)o2)c1 | 110162 | [C][S][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=N][N][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#C][=C][Ring2][Ring1][Branch1] | c17cccc8c1.c18nnc5o1.c16ccccc1.C4(=O)C6.CS7.N45 |
Cc1ccc(C(=O)OC(C)C(=O)c2ccc(NC(=O)C(C)C)cc2)o1 | 343608 | [C][C][=C][C][=C][Branch2][Ring2][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring1][N][O][Ring2][Ring1][Branch2] | c18ccc6cc1.Cc1ccc7o1.C5(C)C8=O.C4(=O)C(C)C.C37=O.O35.N46 |
CC(NC(=O)NCCc1ccc(F)cc1F)c1nnc2ccccn12 | 955702 | [C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | c17nnc2ccccn12.c18ccc(F)cc1F.CC57.C34=O.C6C8.N35.N46 |
Cc1ccc(NC(=O)CCCC(=O)N(C)C)cc1Cl | 1064092 | [C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][P][Cl] | Cc1ccc4cc1Cl.C2(=O)CCCC3=O.N3(C)C.N24 |
Cc1cc(NC(=O)CCc2ncc(-c3ccccc3Cl)o2)[nH]n1 | 1695694 | [C][C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][=N][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][O][Ring1][N][NH1][N][=Ring2][Ring1][=Branch1] | c17ccccc1Cl.Cc1cc5[nH]n1.c16ncc7o1.C4(=O)CC6.N45 |
CC(Sc1nnc(C(C)(C)C)n1N)C(=O)NCC1CCCO1 | 344184 | [C][C][Branch2][Ring1][Ring2][S][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1] | c17nnc6n1N.CC4C2=O.C15CCCO1.C6(C)(C)C.S47.N23.C35 |
Cc1ccc(CNC(=O)C2CC=CC2)c(OCC2CCOC2)c1 | 1302987 | [C][C][=C][C][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1][C][Branch1][#Branch2][O][C][C][C][C][O][C][Ring1][Branch1][=C][Ring2][Ring1][=Branch1] | Cc1ccc9c5c1.C17CC=CC1.C18CCOC1.C37=O.C69.N36.O45.C48 |
COCc1nc(C(=O)NC(C)c2cc(C)sc2C)cs1 | 673171 | [C][O][C][C][=N][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][=C][S][Ring1][P] | c18cc(C)sc1C.c17nc6cs1.C36=O.C58C.CO4.C47.N35 |
O=C(Cn1ccc(C(F)(F)F)n1)Nc1nccs1 | 159131 | [O][=C][Branch2][Ring1][Ring1][C][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1] | n14ccc5n1.c13nccs1.O=C2C4.C5(F)(F)F.N23 |
O=C(CN1CCCC1=O)N1CCC(=Cc2cccc(F)c2)CC1 | 743870 | [O][=C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][N][C][C][C][=Branch1][=N][=C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][=C] | C=4c1cccc(F)c1.N13CCC=4CC1.N15CCCC1=O.O=C3C5 |
Cc1ccc(C(=O)N2CCN3C(=O)C(C(C)O)NC(=O)C3C2)cc1 | 271496 | [C][C][=C][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][O][N][C][=Branch1][C][=O][C][Ring1][O][C][Ring1][#C][C][=C][Ring2][Ring1][#Branch1] | N14CCN2C(=O)C6NC(=O)C2C1.Cc1ccc5cc1.C45=O.C6(C)O |
CC(NC(=O)NCc1ccco1)c1ccc(S(N)(=O)=O)cc1 | 1617194 | [C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | c17ccc(S(N)(=O)=O)cc1.c16ccco1.CC47.C23=O.N24.N35.C56 |
Cc1ccc(C(=O)Nc2nn(C)c3cccc(F)c23)cc1 | 6931 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=N][N][Branch1][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][O][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | c15nn(C)c2cccc(F)c12.Cc1ccc6cc1.C46=O.N45 |
CNC(=O)NCC(=O)N(C)c1ccc(OC)c(Cl)c1 | 1377717 | [C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][Cl][=C][Ring1][=Branch2] | c17ccc5c(Cl)c1.C6C4=O.C23=O.N47C.CN2.N36.O5C |
CC(C)NC(=O)c1cccc(CNC(=O)N2CCCCCC2)c1 | 910332 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][S][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][P] | c18cccc9c1.N15CCCCCC1.CC6C.C38=O.C45=O.N36.C79.N47 |
COc1ccc(OC)c(CC(=O)N2CCC(O)CC2)c1 | 1582215 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][=C][Ring2][Ring1][C] | c14ccc5c6c1.N13CCC(O)CC1.C6C3=O.CO4.O5C |
CCN(CC(=O)OC)C(=O)Nc1ccc(Cl)cc1 | 571858 | [C][C][N][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c17ccc(Cl)cc1.C6C2=O.N356.C34=O.CC5.O2C.N47 |
CCN(CC)C(=O)c1ccc(NC(=O)c2cn3cccnc3n2)cc1 | 632361 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c19cn2cccnc2n1.c1%10ccc8cc1.N467.C4%10=O.C59=O.CC6.C7C.N58 |
Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCC(C)CC2)cc1 | 16651 | [C][C][=C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1] | Cc1ccc(S5(=O)=O)cc1.N13CCC(C)CC1.C4C3=O.N45C |
Nc1cccc(S(=O)(=O)Nc2ccc(F)c(F)c2)c1 | 354169 | [N][C][=C][C][=C][C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=C][Ring2][Ring1][C] | Nc1cccc(S3(=O)=O)c1.c14ccc(F)c(F)c1.N34 |
CCOc1ccc(NC(=O)N2CCCC2CO)cc1 | 997453 | [C][C][O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][O][C][=C][Ring1][S] | c16ccc7cc1.N14CCCC18.C34=O.CC5.O56.N37.C8O |
Cc1occc1C(=O)NCC(=O)NC(C1CC1)C1CC1 | 653868 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1] | Cc1occc16.C4C3=O.C26=O.C578.C17CC1.C18CC1.N24.N35 |
O=C(NC1CCCCC1)c1[nH]cnc1C(=O)N1CCC(O)C1 | 1634101 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C][NH1][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][Ring1][=Branch1] | C14CCCCC1.c15[nH]cnc16.N13CCC(O)C1.O=C25.C36=O.N24 |
CCOc1ccc2ccccc2c1C(=O)Nc1sccc1C(N)=O | 1641201 | [C][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][S][C][=C][C][=Ring1][Branch1][C][Branch1][C][N][=O] | c15ccc2ccccc2c17.c16sccc18.C37=O.C8(N)=O.CC4.O45.N36 |
CC(C)NC(=O)Nc1cccc(S(=O)(=O)NC(C)(C)C)c1 | 1199056 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=C] | c17cccc(S6(=O)=O)c1.C5(C)(C)C.CC4C.C23=O.N24.N37.N56 |
O=C(NCc1csc(-c2ccco2)n1)c1scnc1C1CC1 | 1360416 | [O][=C][Branch2][Ring1][Ring1][N][C][C][=C][S][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][#Branch2][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1] | c16csc7n1.c15scnc18.c17ccco1.O=C35.C18CC1.N34.C46 |
COc1cccc(-n2cnc3sc4c(c3c2=O)CCC4)c1 | 31980 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=N][C][S][C][=C][Branch1][Branch2][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][Ring1] | n16cnc2sc3c(c2c1=O)CCC3.c15cccc6c1.CO5 |
CC1CCC(N(C(=O)Cn2cc(Cl)c(=O)[nH]c2=O)C2CC2)CC1 | 1280021 | [C][C][C][C][C][Branch2][Ring1][=C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][Cl][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][=Branch1] | n16cc(Cl)c(=O)[nH]c1=O.CC1CCC4CC1.C3(=O)C6.N345.C15CC1 |
CCOC(=O)C1N=C(C)C(CCC(=O)NC(C)(C)C)=C1C | 858087 | [C][C][O][C][=Branch1][C][=O][C][N][=C][Branch1][C][C][C][Branch1][S][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C][C] | C16N=C(C)C(CCC3=O)=C1C.C5(C)(C)C.C26=O.CC4.O24.N35 |
Cc1cc(C2CCCN(Cc3ccn(C)c(=O)c3)C2)n[nH]1 | 1271568 | [C][C][=C][C][Branch2][Ring1][#Branch2][C][C][C][C][N][Branch1][S][C][C][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][C][Ring1][#C][=N][NH1][Ring2][Ring1][Ring2] | c15ccn(C)c(=O)c1.C16CCCN4C1.Cc1cc6n[nH]1.C45 |
CC(=O)NCCNC(=O)c1ccc(C#CCO)cn1 | 1677125 | [C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][#C][C][O][C][=N][Ring1][#Branch2] | c16ccc(C#CCO)cn1.CC2=O.C4C5.C36=O.N24.N35 |
COc1ccc(F)cc1S(=O)(=O)NCc1cccs1 | 91691 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1] | c12ccc(F)cc1S4(=O)=O.c15cccs1.CO2.N34.C35 |
CCC(O)CN1CCN(C(=O)c2[nH]nc(C)c2Br)CC1 | 1454187 | [C][C][C][Branch1][C][O][C][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][NH1][N][=C][Branch1][C][C][C][=Ring1][=Branch1][Br][C][C][Ring1][#C] | N14CCN3CC1.c15[nH]nc(C)c1Br.CCC(O)C4.C35=O |
CC(=O)c1ccc(Nc2nc3c(c(=O)[nH]2)CCC3)cc1 | 291689 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=N][C][=C][Branch1][Branch2][C][=Branch1][C][=O][NH1][Ring1][#Branch1][C][C][C][Ring1][Branch2][C][=C][Ring1][P] | c14nc2c(c(=O)[nH]1)CCC2.c16ccc5cc1.CC6=O.N45 |
CCC(=O)N1CCCC(C(=O)Nc2ccccc2C(=O)C(C)C)C1 | 1320454 | [C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Ring2][Ring1][Ring2] | N13CCCC6C1.c15ccccc17.C7(=O)C(C)C.CCC3=O.C46=O.N45 |
Cc1ccc(NC(=O)N(Cc2ccccn2)C2CC2)c(C)c1 | 532991 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][Branch1][C][C][=C][Ring2][Ring1][Branch1] | Cc1ccc6c(C)c1.c18ccccn1.C34=O.N457.C17CC1.N36.C58 |
COc1ccc(C(CNC(=O)c2ccccc2)N2CCOCC2)cc1 | 318352 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1] | c14ccc8cc1.c17ccccc1.N15CCOCC1.C58C6.C37=O.CO4.N36 |
CC(C)(C)c1nnc(NCc2cnn(-c3ccccc3)n2)o1 | 1548231 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][Ring2][N][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][O][Ring2][Ring1][C] | c16nnc5o1.c17cnn8n1.c18ccccc1.CC6(C)C.N45.C47 |
CC1CCCN(c2ncc(C(=O)NC(C)C)c(N)n2)C1 | 1132486 | [C][C][C][C][C][N][Branch2][Ring1][Branch2][C][=N][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Branch1][C][N][=N][Ring1][=N][C][Ring2][Ring1][Ring1] | c15ncc6c(N)n1.CC1CCCN5C1.C36=O.C4(C)C.N34 |
CCOC(=O)c1c(N(C)S(C)(=O)=O)sc(C)c1C | 8134 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][S][C][Branch1][C][C][=C][Ring1][N][C] | c16c5sc(C)c1C.S4(C)(=O)=O.C26=O.N45C.CC3.O23 |
CC(C)N1CC(C(=O)Oc2ccc3ccc(=O)oc3c2)CC1=O | 1093069 | [C][C][Branch1][C][C][N][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][O][C][C][Ring2][Ring1][Ring1][=O] | c15ccc2ccc(=O)oc2c1.N17CC6CC1=O.CC7C.C46=O.O45 |
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