SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COc1ccccc1NC(=O)Cn1c(=O)oc2ccccc21 | 13650 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | n16c(=O)oc2ccccc21.c14ccccc15.C3(=O)C6.CO4.N35 |
COc1cccc(N2CCC(CNc3ncnc4[nH]cnc34)C2)c1 | 1683490 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][C][C][Branch1][S][C][N][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1][C][Ring1][S][=C][Ring2][Ring1][=Branch1] | c17ncnc2[nH]cnc12.c15cccc8c1.N18CCC9C1.CO5.C69.N67 |
COc1cccc(-c2cnc(NCc3ccccc3OC)n2C)c1 | 95434 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=C][N][=C][Branch1][=N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][N][Ring1][#C][C][=C][Ring2][Ring1][=Branch1] | c14cccc9c1.c19cnc7n1C.c18ccccc15.CO4.N67.C68.O5C |
CC(C)NC(=O)C1CC(c2cccs2)NS(=O)(=O)N1C | 1698417 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][=N][C] | C15CC6NS(=O)(=O)N1C.c16cccs1.CC4C.C35=O.N34 |
CC(C)n1nccc1NC(=O)c1cccc(-c2nnco2)c1 | 1485495 | [C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][C][=N][N][=C][O][Ring1][Branch1][=C][Ring1][O] | c15cccc7c1.n16nccc14.c17nnco1.CC6C.C35=O.N34 |
Cc1cc(C)c(NCc2nnnn2-c2ccccc2)c(C)c1 | 764306 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][C][N][C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Branch1] | Cc1cc(C)c4c(C)c1.c15nnnn16.c16ccccc1.N34.C35 |
Cc1cccc(C)c1NC(=O)CNC(=O)CCC(=O)c1ccccc1 | 296594 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1cccc(C)c15.C3(=O)CCC6=O.c16ccccc1.C2(=O)C4.N25.N34 |
Cc1noc(C)c1C(C)NC(=O)Nc1ccc(-c2cc[nH]n2)cc1 | 1889364 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][C][=C][Ring1][O] | Cc1noc(C)c17.c16ccc8cc1.c18cc[nH]n1.C57C.C34=O.N35.N46 |
COc1ccc(NC(=O)c2cc(C)no2)cc1Cl | 148516 | [C][O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][=C][Ring1][#C][Cl] | c14ccc5cc1Cl.c16cc(C)no1.C36=O.CO4.N35 |
COC(=O)c1ccc(O)c(NCc2ccccn2)c1 | 1262905 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][#C] | c16ccc(O)c5c1.c17ccccn1.C36=O.CO3.N45.C47 |
Cc1nc(CC(=O)N2CCN(CCO)CC2)cs1 | 1812653 | [C][C][=N][C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][=C][S][Ring1][P] | N13CCN4CC1.Cc1nc5cs1.C5C3=O.C4CO |
OC(CNCc1cnc(N2CCCC2)nc1)c1ccccc1F | 806649 | [O][C][Branch2][Ring1][Branch1][C][N][C][C][=C][N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c17cnc5nc1.c16ccccc1F.N15CCCC1.OC6C3.N34.C47 |
Cc1cc(C)c(C(N)=O)c(SCC(=O)Nc2nccs2)n1 | 1768183 | [C][C][=C][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=N][Ring2][Ring1][Ring2] | Cc1cc(C)c6c7n1.c15nccs1.C4C3=O.C6(N)=O.S47.N35 |
COC(=O)Nc1ccc(OC(C)C(=O)Nc2c(C)cccc2C)cc1 | 746230 | [C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][Ring2] | c19c(C)cccc1C.c18ccc7cc1.C6(C)C5=O.C34=O.CO3.N48.O67.N59 |
COc1ccc(NC(=O)c2nc(-n3cnnc3)ccc2Cl)cc1 | 347570 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=N][C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][=C][C][=C][Ring1][O][Cl][C][=C][Ring2][Ring1][Branch1] | c17nc8ccc1Cl.c15ccc6cc1.n18cnnc1.C47=O.CO5.N46 |
CCCCN(CC(N)=O)C(=O)c1cccc(-n2cccc2)c1 | 613643 | [C][C][C][C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][Ring1][O] | c16cccc7c1.n17cccc1.CCCC4.C5C(N)=O.N345.C36=O |
CCn1nc(C)c2c(C(=O)NCc3cccnc3)cc(C)nc21 | 400312 | [C][C][N][N][=C][Branch1][C][C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Branch1][C][C][N][=C][Ring1][P][Ring2][Ring1][Branch1] | n17nc(C)c2c6cc(C)nc21.c18cccnc1.C46=O.CC7.N45.C58 |
COc1ccc(CC(=O)N(C)Cc2csc(C)n2)cc1 | 1074596 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c14ccc7cc1.c16csc(C)n1.C7C3=O.N35C.CO4.C56 |
Cc1ccc(Cl)c(OCC(=O)NCC(F)(F)F)c1 | 1186064 | [C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][P][O][C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][P] | Cc1ccc(Cl)c4c1.C5C(F)(F)F.C3C2=O.O34.N25 |
CN(CCN1CCCC1=O)C(=O)Nc1cccc(C#N)c1 | 1079250 | [C][N][Branch1][O][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | c15cccc(C#N)c1.N16CCCC1=O.CN24.C4C6.C23=O.N35 |
CCCOc1nc(C)nc(NCc2ccccc2)c1N | 1244814 | [C][C][C][O][C][=N][C][Branch1][C][C][=N][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C][N] | c14nc(C)nc6c1N.c17ccccc1.CCC3.O34.N56.C57 |
O=C(c1ccoc1)N1CCN(C(=O)c2cc(-c3ccco3)[nH]n2)CC1 | 380491 | [O][=C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][NH1][N][=Ring1][#Branch2][C][C][Ring2][Ring1][C] | N14CCN5CC1.c16cc8[nH]n1.c17ccoc1.c18ccco1.O=C47.C56=O |
O=C(CNC(=O)c1cc2ccccc2[nH]1)NCC#Cc1ccccc1 | 1022021 | [O][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17cc2ccccc2[nH]1.C6C#Cc1ccccc1.O=C3C5.C47=O.N45.N36 |
CCCCCNC(=O)COc1ccc2c(C)cc(=O)oc2c1 | 84198 | [C][C][C][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][Branch2][=C][Ring1][N] | c15ccc2c(C)cc(=O)oc2c1.CCCCC6.C3(=O)C4.N36.O45 |
CNC(=O)CSc1ncc(-c2ccc(C)cc2)n1-c1ccccc1 | 150961 | [C][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ncc7n15.c17ccc(C)cc1.c15ccccc1.C3(=O)C4.CN3.S46 |
CCN(C(=O)c1ccc(Cn2cncn2)cc1)c1ccc(OC)cc1 | 449064 | [C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | c17ccc9cc1.c16ccc4cc1.n18cncn1.N356.C37=O.CC5.C89.O4C |
CCOC(=O)CC1C(=O)NCCN1C1CCCCC1 | 758381 | [C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][C][C][C][C][C][Ring1][=Branch1] | C15C(=O)NCCN14.C14CCCCC1.C2(=O)C5.CC3.O23 |
CCc1onc(C)c1NC(=O)c1ccc(SC)o1 | 1326456 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][S][C][O][Ring1][#Branch1] | c15onc(C)c13.c14ccc6o1.C24=O.CC5.N23.S6C |
Cc1cccc(C(=O)NCCCNC(=O)c2ccc(C)nc2)c1 | 1772086 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][=C][Ring2][Ring1][=Branch1] | Cc1cccc7c1.c18ccc(C)nc1.C5CC6.C37=O.C48=O.N35.N46 |
O=C(Nc1ccc(N2CCCCC2)c2ccncc12)c1ccc[nH]1 | 814204 | [O][=C][Branch2][Ring1][#Branch2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][S][Ring1][=Branch1][C][=C][C][=C][NH1][Ring1][Branch1] | c14ccc5c2ccncc12.N15CCCCC1.c16ccc[nH]1.O=C36.N34 |
O=C(NCc1ccccc1-n1cccn1)c1occc1-c1ccccc1 | 816213 | [O][=C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1][C][O][C][=C][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccccc16.c14occc17.c17ccccc1.n16cccn1.O=C24.N23.C35 |
CC1(O)CCN(C(=O)Cc2ccc(O)c(F)c2)CC1O | 1506711 | [C][C][Branch1][C][O][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring2][Ring1][C][O] | CC1(O)CCN3CC1O.c14ccc(O)c(F)c1.C3(=O)C4 |
O=C(CC(NC(=O)c1ccccc1)c1ccccc1)NC1CCCC1 | 166912 | [O][=C][Branch2][Ring1][#Branch2][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][Branch1] | O=C2CC47.c16ccccc1.c17ccccc1.C15CCCC1.C36=O.N34.N25 |
CN(CCOc1ccc(Cl)cc1)C(=O)c1ccc2nnn(C)c2c1 | 1488400 | [C][N][Branch1][#C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][=N][N][Branch1][C][C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c17ccc2nnn(C)c2c1.c15ccc(Cl)cc1.CN36.C6C4.C37=O.O45 |
CCOc1ccc(NC(=O)NCc2ccc3c(c2)OCO3)cc1 | 283620 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | c1%10ccc2c(c1)OCO2.c17ccc9cc1.C45=O.CC6.O67.N49.N58.C8%10 |
CC(C)NC(=O)N(Cc1ccccc1)C(C)c1ccccn1 | 992625 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c18ccccc1.c17ccccn1.CC4C.C23=O.N356.C67C.N24.C58 |
CCOCCCNC(=O)c1c(C)[nH]c2ccccc12 | 384975 | [C][C][O][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c17c(C)[nH]c2ccccc12.C5CC6.C37=O.CC4.O45.N36 |
Cc1cc(NC(=O)c2scnc2C2CC2)n(-c2ccccc2F)n1 | 1348741 | [C][C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][=Ring2][Ring1][#Branch1] | Cc1cc4n6n1.c16ccccc1F.c15scnc17.C35=O.C17CC1.N34 |
CC(C)NC(=O)CN(C)C(=O)C(C)NC(=O)C(C)(C)C | 1062177 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C] | C3(=O)C(C)(C)C.C2(=O)C6C.C1(=O)C5.CC4C.N25C.N14.N36 |
CCNC(=O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1 | 606281 | [C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][#C] | C16CCCN4C1.c17ccc(Cl)cc1.C36=O.C47=O.CC5.N35 |
COc1ccnc(NC(=O)Cc2ccccc2OC(C)C)c1 | 1371855 | [C][O][C][=C][C][=N][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring2] | c15ccnc7c1.c18ccccc16.C3(=O)C8.C4(C)C.CO5.N37.O46 |
Cc1nc(C)c(Cn2cnc(-c3ccccc3)c2C2CCOC2)s1 | 878876 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][O][C][C][C][O][C][Ring1][Branch1][S][Ring2][Ring1][#Branch1] | Cc1nc(C)c5s1.n14cnc7c16.c17ccccc1.C16CCOC1.C45 |
COCC(C)N1CCN(C(=O)Cc2ccc(-n3cccn3)cc2)CC1 | 1122661 | [C][O][C][C][Branch1][C][C][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][C][Ring2][Ring1][Ring2] | N16CCN4CC1.c17ccc8cc1.n18cccn1.C5C6C.C4(=O)C7.CO5 |
Cc1ccc(-c2ccc(C(=O)NC(C)C3CCOC3)s2)o1 | 1542695 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][O][C][Ring1][Branch1][S][Ring1][#C][O][Ring2][Ring1][Ring2] | Cc1ccc8o1.c18ccc6s1.C17CCOC1.C46=O.C57C.N45 |
CCc1noc(CC)c1CNC(=O)Cc1ccc(NC(C)=O)cc1 | 1302335 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2] | c16noc7c18.c19ccc5cc1.C2(=O)C9.C3(C)=O.CC6.C7C.C48.N24.N35 |
O=C(NCCOc1ccc(F)cc1)C1CCCO1 | 530681 | [O][=C][Branch1][S][N][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][O][Ring1][Branch1] | c14ccc(F)cc1.C16CCCO1.O=C26.C5C3.N25.O34 |
Cn1nncc1CNCc1ccnc(OC2CCC2)c1 | 1352504 | [C][N][N][=N][C][=C][Ring1][Branch1][C][N][C][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O] | c18ccnc3c1.Cn1nncc17.C14CCC1.C57.N56.C68.O34 |
CCCCS(=O)(=O)NCC#Cc1ccc(N(C)C)cc1 | 1523561 | [C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][#C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2] | C2C#Cc1ccc4cc1.CCCCS3(=O)=O.N4(C)C.N23 |
O=C(CNC(=O)c1ccoc1)Nc1ccc(F)c(Cl)c1 | 443121 | [O][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | c15ccc(F)c(Cl)c1.c16ccoc1.O=C2C4.C36=O.N34.N25 |
CCn1nc(Oc2nc(N(C)C)nc(N(C)C)n2)ccc1=O | 289185 | [C][C][N][N][=C][Branch2][Ring1][Branch2][O][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][N][C][=C][C][Ring2][Ring1][Ring1][=O] | n17nc3ccc1=O.c14nc5nc6n1.N5(C)C.N6(C)C.CC7.O34 |
COc1cc(C)ccc1NC(=O)CC1OC(=O)c2ccccc21 | 1570742 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | C3(=O)CC1OC(=O)c2ccccc21.c14cc(C)ccc15.CO4.N35 |
Cn1c(N)nnc1SCC(=O)Nc1nccs1 | 397508 | [C][N][C][Branch1][C][N][=N][N][=C][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1] | Cn1c5nnc1N.c14nccs1.C3C2=O.S35.N24 |
CC(O)CC(C)CNC(=O)Nc1cccc(OC(F)F)c1 | 998882 | [C][C][Branch1][C][O][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2] | CC(O)CC(C)C5.c16cccc4c1.O4C(F)F.C23=O.N25.N36 |
CNC(=O)CSc1nnc(-c2ccccc2Br)n1N | 115717 | [C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][Ring1][N][N] | c15nnc6n1N.c16ccccc1Br.C3(=O)C4.CN3.S45 |
O=C(OCc1cn(-c2ccc(C(F)(F)F)cn2)nn1)C1CC=CC1 | 1173167 | [O][=C][Branch2][Ring1][#C][O][C][C][=C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][N][=N][Ring1][#C][C][C][C][=C][C][Ring1][Branch1] | c18ccc7cn1.c16cn8nn1.C15CC=CC1.C7(F)(F)F.O=C35.O34.C46 |
Cc1csc(NC(=O)c2c3c(nc4c2cnn4C(C)C)CCC3)n1 | 475534 | [C][C][=C][S][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=C][C][=Branch1][S][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C][C][C][C][Ring1][=C][=N][Ring2][Ring1][#Branch1] | c17c2c(nc3c1cnn38)CCC2.Cc1csc6n1.C57=O.C8(C)C.N56 |
CCCN(C)S(=O)(=O)NCc1cccc(N)c1 | 1544566 | [C][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1] | N2(C)S(=O)(=O)N3.c14cccc(N)c1.CCC2.C34 |
CCOc1ccc(NC(=O)NCCc2ccoc2)cc1 | 1523964 | [C][C][O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][C][C][=C][O][C][=Ring1][Branch1][C][=C][Ring1][P] | c16ccc8cc1.c19ccoc1.C34=O.C7C9.CC5.O56.N38.N47 |
Cc1cnc(C(=O)OCC(=O)NCc2cccc(Cl)c2)cn1 | 157370 | [C][C][=C][N][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][Branch1] | Cc1cnc7cn1.c18cccc(Cl)c1.C5C4=O.C37=O.O35.N46.C68 |
O=C(Cc1ccc(Cl)cc1)Nc1nc(-c2cccnc2)cs1 | 147617 | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][S][Ring1][O] | c15ccc(Cl)cc1.c14nc6cs1.c16cccnc1.O=C3C5.N34 |
CCCOCC1CCN(c2cc(N(C)C)ncn2)C1 | 885081 | [C][C][C][O][C][C][C][C][N][Branch1][S][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][=N][Ring1][=Branch2][C][Ring1][=C] | c15cc6ncn1.C17CCN5C1.CCC3.N6(C)C.O34.C47 |
O=C(Nc1ccc(F)cc1)N1CCC(Oc2cnccn2)CC1 | 1396600 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C][Branch1][#Branch2][O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N] | c17ccc(F)cc1.N14CCC6CC1.c15cnccn1.O=C34.N37.O56 |
COc1cc(C(=O)Nc2cccc3cnccc23)ccc1OC(F)F | 343003 | [C][O][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring1][O][C][Branch1][C][F][F] | c17cccc2cnccc12.c15cc8ccc16.O6C(F)F.C48=O.CO5.N47 |
Cc1nsc(N2CCCN(C(=O)NC3CC3)CC2)n1 | 1236932 | [C][C][=N][S][C][Branch2][Ring1][=Branch1][N][C][C][C][N][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][C][Ring1][=N][=N][Ring2][Ring1][C] | N16CCCN4CC1.Cc1nsc6n1.C45=O.C17CC1.N57 |
O=C(CCn1c(=O)oc2ccccc21)OCC1CC=CCC1 | 829255 | [O][=C][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][O][C][C][C][C][=C][C][C][Ring1][=Branch1] | n15c(=O)oc2ccccc21.C16CC=CCC1.O=C3CC5.O34.C46 |
Cc1ccc(C(=O)NCc2cc[nH]c(=O)c2)cc1F | 938328 | [C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=C][NH1][C][=Branch1][C][=O][C][=Ring1][#Branch1][C][=C][Ring1][P][F] | Cc1ccc5cc1F.c16cc[nH]c(=O)c1.C35=O.N34.C46 |
C=CCn1nc(C)c(CCC(=O)Nc2cccc(C(=O)NC)c2)c1C | 1012596 | [C][=C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][Branch1][C] | n17nc(C)c8c1C.c15cccc6c1.C8CC3=O.C=CC7.C46=O.N35.N4C |
COc1ccccc1S(=O)(=O)NCC(C)(C)N1CCOCC1 | 625949 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1] | c12ccccc1S5(=O)=O.N14CCOCC1.C3C4(C)C.CO2.N35 |
Cc1ccccc1NC(=O)COC(=O)c1ccc(F)cc1F | 75998 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c16ccc(F)cc1F.Cc1ccccc15.C3(=O)C4.C26=O.N35.O24 |
COc1cc(C(=O)NC(C)(C)C)cc(Cl)c1OC | 198272 | [C][O][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][C][Cl][=C][Ring1][=C][O][C] | c13cc6cc(Cl)c14.C5(C)(C)C.C26=O.CO3.N25.O4C |
Cc1ccc(NC(=O)C(C)Sc2ccccn2)cc1-n1cnnn1 | 1278087 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][C][N][C][=N][N][=N][Ring1][Branch1] | Cc1ccc5cc16.c17ccccn1.C3(=O)C4C.n16cnnn1.N35.S47 |
COC(=O)c1ccc(CN2CCCc3cccc(OC)c32)o1 | 387846 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][Ring1][N][O][Ring2][Ring1][C] | N16CCCc2cccc5c21.c17ccc8o1.C47=O.CO4.C68.O5C |
CC(C)C(Sc1ccnc2ccccc12)C(=O)N1CCOCC1 | 922195 | [C][C][Branch1][C][C][C][Branch1][S][S][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | c15ccnc2ccccc12.CC(C)C4C3=O.N13CCOCC1.S45 |
CCCCCNC(=O)C1CSc2nccc(=O)n2C1 | 1399014 | [C][C][C][C][C][N][C][=Branch1][C][=O][C][C][S][C][=N][C][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][Ring1][O] | C15CSc2nccc(=O)n2C1.CCCCC4.C35=O.N34 |
C#Cc1cccc(NC(=O)Nc2ccc3c(c2)OCO3)c1 | 1069394 | [C][#C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | c17ccc2c(c1)OCO2.C#Cc1cccc6c1.C45=O.N46.N57 |
CC(O)c1cccc(OCC(=O)N(C)CC(=O)NC(C)(C)C)c1 | 1280321 | [C][C][Branch1][C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring2] | c18cccc5c1.C4C2=O.C6C3=O.C7(C)(C)C.CC8O.N26C.O45.N37 |
Cc1ccc(S(=O)(=O)N(C)Cc2cccs2)cc1 | 152312 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][P] | Cc1ccc(S4(=O)=O)cc1.c15cccs1.N34C.C35 |
COc1cccc(CNS(=O)(=O)Cc2ccccc2)c1 | 142292 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C] | c13cccc6c1.c17ccccc1.S5(=O)(=O)C7.CO3.C46.N45 |
O=C(CSc1nncs1)NCC(=O)Nc1nccs1 | 696014 | [O][=C][Branch1][#Branch2][C][S][C][=N][N][=C][S][Ring1][Branch1][N][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1] | c17nncs1.c16nccs1.O=C2C5.C4C3=O.S57.N24.N36 |
Cc1ccc(CNC(=O)c2c[nH]c3ccccc23)s1 | 658079 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][S][Ring2][Ring1][C] | c16c[nH]c2ccccc12.Cc1ccc7s1.C46=O.C57.N45 |
Cn1cccc1C(=O)Nc1ccc(Oc2ncccn2)cc1 | 1896502 | [C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=N] | c16ccc5cc1.Cn1cccc17.c14ncccn1.C37=O.N36.O45 |
CC(C)C(=O)N(Cc1ccccc1)Cc1cc2ccccc2[nH]c1=O | 1781583 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][#Branch2][=O] | c17cc2ccccc2[nH]c1=O.c16ccccc1.CC(C)C3=O.N345.C46.C57 |
O=C(C1CCOC1)N1CCc2ncnc(-c3cccc(F)c3)c2CC1 | 1510780 | [O][=C][Branch1][Branch2][C][C][C][O][C][Ring1][Branch1][N][C][C][C][=N][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring1][=N][C][C][Ring2][Ring1][C] | N14CCc2ncnc6c2CC1.c16cccc(F)c1.C15CCOC1.O=C45 |
Cc1cc(CNCc2ccccc2C#N)ccc1F | 1262094 | [C][C][=C][C][Branch1][=C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][=C][C][=C][Ring1][P][F] | Cc1cc5ccc1F.c16ccccc1C#N.C35.N34.C46 |
O=S(=O)(Cc1ccccc1)NCC1(CO)CC1 | 693505 | [O][=S][=Branch1][C][=O][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch1] | c16ccccc1.O=S3(=O)C6.C145CC1.N23.C24.C5O |
CC(C)n1cc(C(=O)N2CCc3c(nc[nH]c3=O)C2)cn1 | 1005381 | [C][C][Branch1][C][C][N][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][Branch2][N][=C][NH1][C][Ring1][=Branch1][=O][C][Ring1][O][C][=N][Ring2][Ring1][C] | N14CCc2c(nc[nH]c2=O)C1.n16cc5cn1.CC6C.C45=O |
CS(=O)(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 | 30205 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O] | c13ccc(Cl)c4c1.CS2(=O)=O.C4(F)(F)F.N23 |
CC(C)(O)CCc1cccc(C(=O)NCCc2c[nH]c(=O)[nH]c2=O)c1 | 1699885 | [C][C][Branch1][C][C][Branch1][C][O][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][=C][Ring2][Ring1][Ring1] | c17c[nH]c(=O)[nH]c1=O.c16cccc5c1.CC(C)(O)CC6.C35=O.C4C7.N34 |
Cc1cc(COC(=O)c2ccc([S+](C)[O-])cc2)c2ccccc2n1 | 1479585 | [C][C][=C][C][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][S+1][Branch1][C][C][O-1][C][=C][Ring1][=Branch2][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1] | Cc1cc6c2ccccc2n1.c15ccc([S+](C)[O-])cc1.C35=O.C46.O34 |
Cn1nccc1CNC(=O)c1ccnn1C(F)F | 1767288 | [C][N][N][=C][C][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C][Branch1][C][F][F] | Cn1nccc16.c14ccnn15.C24=O.C5(F)F.C36.N23 |
C=CCN(Cc1coc(-c2ccccc2)n1)S(=O)(=O)C(C)(C)C | 1400749 | [C][=C][C][N][Branch2][Ring1][Ring1][C][C][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C] | S5(=O)(=O)C(C)(C)C.c16coc7n1.c17ccccc1.C=CC3.N345.C46 |
CCCc1ccc(C(=O)NCC(O)c2cccs2)cc1 | 1887180 | [C][C][C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][P] | c17ccc5cc1.c16cccs1.C4C6O.CCC7.C35=O.N34 |
CCCCNC(=O)Nc1cc(C#N)ccc1OCC | 1658566 | [C][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][C][C] | c17cc(C#N)ccc15.CCCC6.C23=O.N26.N37.O45.C4C |
Cc1c(Cl)cccc1S(=O)(=O)Nc1cccc(CO)c1 | 498886 | [C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][O][=C][Ring1][Branch2] | Cc1c(Cl)cccc1S2(=O)=O.c13cccc4c1.N23.C4O |
Cc1cc(C)cc(NC(=O)c2cc(CN3CCOCC3)on2)c1 | 281008 | [C][C][=C][C][Branch1][C][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] | Cc1cc6cc(C)c1.c17cc8on1.N15CCOCC1.C47=O.N46.C58 |
CC(NS(=O)(=O)c1ccc(F)cc1)C(=O)OC(C)C(N)=O | 111645 | [C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C][Branch1][C][N][=O] | S5(=O)(=O)c1ccc(F)cc1.CC4C2=O.C3(C)C(N)=O.N45.O23 |
CCc1onc(C)c1NC(=O)c1cnc(C(C)(C)C)s1 | 1326692 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][S][Ring1][=Branch2] | c15onc(C)c13.c14cnc6s1.C6(C)(C)C.C24=O.CC5.N23 |
CCC(C(=O)NCc1noc(-c2ccco2)n1)c1ccccc1 | 451226 | [C][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=N][O][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | CCC6C3=O.c15noc7n1.c16ccccc1.c17ccco1.N34.C45 |
O=C(Nc1cccc(-c2cn[nH]c2)c1)c1ccc2c(c1)OCCO2 | 1389300 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][=C][Ring1][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c15ccc2c(c1)OCCO2.c14cccc6c1.c16cn[nH]c1.O=C35.N34 |
CCc1nnc(COC(=O)c2cn(C)nc2C(C)(C)C)n1C | 1429326 | [C][C][C][=N][N][=C][Branch2][Ring1][=Branch2][C][O][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][N][Ring2][Ring1][Ring1][C] | c16nnc7n1C.c15cn(C)nc18.C8(C)(C)C.C35=O.CC6.C47.O34 |
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