SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
O=C1CN(C(=O)CCS(=O)(=O)c2ccc3c(c2)CCC3)CCN1 | 603031 | [O][=C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][C][N][Ring2][Ring1][=Branch1] | C4(=O)CCS(=O)(=O)c1ccc2c(c1)CCC2.O=C1CN4CCN1 |
CCOc1ccc(NC(=O)NCc2cccnc2OCC)cc1F | 1228917 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][C][=C][Ring2][Ring1][Ring2][F] | c18ccc%10cc1F.c1%11cccnc17.C34=O.CC5.O58.N3%10.N49.C9%11.O67.C6C |
COCCNC(=O)c1cccc(OCc2ccccc2)c1 | 135714 | [C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C] | c18cccc6c1.c19ccccc1.C4C7.C38=O.CO4.N37.O56.C59 |
CCOC(=O)N1CCN(CC(=O)N(c2ccccc2)C(C)C)CC1 | 1849847 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][C][Ring2][Ring1][Ring1] | N14CCN7CC1.c19ccccc1.C7C5=O.C34=O.N589.C8(C)C.CC6.O36 |
COCCCCn1nc(-c2ccc(F)cc2)ccc1=O | 1346120 | [C][O][C][C][C][C][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][Ring1][=N][=O] | n14nc5ccc1=O.c15ccc(F)cc1.C3CCC4.CO3 |
O=C(CSc1ncc(-c2ccc(F)cc2)o1)NC1CCOCC1 | 1882390 | [O][=C][Branch2][Ring1][#Branch1][C][S][C][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring1][N][N][C][C][C][O][C][C][Ring1][=Branch1] | c17ccc(F)cc1.c16ncc7o1.C15CCOCC1.O=C3C4.S46.N35 |
CCc1nc(C(=O)Nc2ccc3c(ccn3CC(=O)N(C)C)c2)c[nH]1 | 1216919 | [C][C][C][=N][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][S][C][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][#C][=C][NH1][Ring2][Ring1][#Branch1] | c16ccc2c(ccn28)c1.c19nc7c[nH]1.C8C5=O.C47=O.N5(C)C.CC9.N46 |
CC(=O)Nc1ccc(C(=O)NCc2noc(C)n2)cc1 | 1044932 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1][C][=C][Ring1][S] | c16ccc7cc1.c18noc(C)n1.CC3=O.C47=O.N36.N45.C58 |
CCS(=O)(=O)NCCNc1nc2ccccc2o1 | 1867102 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c16nc2ccccc2o1.CCS5(=O)=O.C3C4.N35.N46 |
N#Cc1cccc(NC(=O)c2cnn(-c3cccnc3)c2)c1 | 1220705 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Ring1][O][=C][Ring2][Ring1][Ring2] | N#Cc1cccc5c1.c16cnn7c1.c17cccnc1.C46=O.N45 |
Cc1csc(CCNC(=O)NCc2sccc2C)n1 | 551958 | [C][C][=C][S][C][Branch2][Ring1][C][C][C][N][C][=Branch1][C][=O][N][C][C][S][C][=C][C][=Ring1][Branch1][C][=N][Ring2][Ring1][C] | Cc1csc7n1.c18sccc1C.C7C5.C34=O.N35.N46.C68 |
O=C(CSc1nc2ccccc2s1)Nc1ccc(O)cc1 | 68035 | [O][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | c16nc2ccccc2s1.c15ccc(O)cc1.O=C3C4.S46.N35 |
CCC(C)n1ncc(C(=O)N(C)C2CCCC(C)C2)c1C1CC1 | 1347515 | [C][C][C][Branch1][C][C][N][N][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][=C][Ring1][S][C][C][C][Ring1][Ring1] | n16ncc5c17.C14CCCC(C)C1.CCC6C.C35=O.N34C.C17CC1 |
N#CCCNS(=O)(=O)c1ccc2c(c1)CC(=O)N2 | 787269 | [N][#C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1] | S4(=O)(=O)c1ccc2c(c1)CC(=O)N2.N#CCC3.N34 |
CC(=O)Nc1ccc(C(=O)c2cc3cc4c(cc3o2)OCO4)cc1 | 816349 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][O][C][O][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2] | c17cc2cc3c(cc2o1)OCO3.c16ccc8cc1.CC5=O.C78=O.N56 |
CCNC(=O)C(C)NC(=O)CN(C)C(=O)c1cccs1 | 617972 | [C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | C2(=O)C6C.c18cccs1.C3(=O)C7.N47C.C48=O.CC5.N25.N36 |
Cc1cc2cc(NC(=O)N3CCCCC3c3cccnc3)ccc2o1 | 1924454 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Branch1][O][Ring2][Ring1][Branch2] | Cc1cc2cc6ccc2o1.N15CCCCC17.c17cccnc1.C45=O.N46 |
CCN(CC)C(=O)N1CCN(CC(=O)NC2CCCC(C)C2)CC1 | 1092445 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][C][Ring1][P] | N14CCN8CC1.C19CCCC(C)C1.C8C5=O.N367.C34=O.CC6.C7C.N59 |
CCOc1cc(C#N)c(Br)cc1OCC(=O)OC | 62197 | [C][C][O][C][=C][C][Branch1][Ring1][C][#N][=C][Branch1][C][Br][C][=C][Ring1][=Branch2][O][C][C][=Branch1][C][=O][O][C] | c15cc(C#N)c(Br)cc16.C4C2=O.CC3.O35.O46.O2C |
COc1ccc(NC(=O)C(C)Oc2cccc(C)c2)cc1OC | 79159 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1][O][C] | c15ccc8cc17.c16cccc(C)c1.C3(=O)C4C.CO5.N38.O46.O7C |
C=CCCNc1ccc(C(=O)N2CCCC(C)C2)cc1C | 1150154 | [C][=C][C][C][N][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring1][#C][C] | c15ccc6cc1C.N13CCCC(C)C1.C=CCC4.C36=O.N45 |
N#Cc1cccc(COC(=O)c2cccc(C#N)c2)c1 | 1601816 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][Ring2][Ring1][C] | N#Cc1cccc6c1.c15cccc(C#N)c1.C35=O.C46.O34 |
Cc1sc(CNC(=O)c2cnccn2)nc1-c1ccccc1 | 810259 | [C][C][S][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][C][=Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1sc6nc17.c15cnccn1.c17ccccc1.C35=O.C46.N34 |
CN(Cc1cc(Br)cs1)CC(O)c1ccccc1F | 830129 | [C][N][Branch1][N][C][C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c15ccccc1F.c14cc(Br)cs1.C3C5O.CN23.C24 |
O=C(Nc1ccc2[nH]ncc2c1)c1cnn2ncccc12 | 1714634 | [O][=C][Branch1][#C][N][C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][=N][N][N][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1] | c14ccc2[nH]ncc2c1.c15cnn2ncccc12.O=C35.N34 |
O=C(Nc1cc(C(F)(F)F)c[nH]c1=O)N(CCCCO)C1CC1 | 1310212 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][NH1][C][Ring1][#Branch2][=O][N][Branch1][=Branch1][C][C][C][C][O][C][C][C][Ring1][Ring1] | c15cc7c[nH]c1=O.C4CCCO.C7(F)(F)F.O=C23.N346.C16CC1.N25 |
Cc1ncc(NS(=O)(=O)Cc2ccccc2)c(C)c1Cl | 1509319 | [C][C][=N][C][=C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][C][Cl] | Cc1ncc4c(C)c1Cl.c15ccccc1.S3(=O)(=O)C5.N34 |
CCCc1nnc(NC(=O)c2ccc3nc(C)c(C)nc3c2)s1 | 1629155 | [C][C][C][C][=N][N][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch1][C][C][C][Branch1][C][C][=N][C][Ring1][Branch2][=C][Ring1][N][S][Ring2][Ring1][Ring2] | c16ccc2nc(C)c(C)nc2c1.c17nnc5s1.CCC7.C46=O.N45 |
COc1ccc(Br)cc1CN1CCN(C(C)=O)CC1 | 1801635 | [C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2] | c13ccc(Br)cc15.N14CCN2CC1.C2(C)=O.CO3.C45 |
NS(=O)(=O)CCNC(=O)c1ccc(-n2cccc2)cc1 | 774963 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][O] | c15ccc6cc1.NS(=O)(=O)CC4.n16cccc1.C35=O.N34 |
CCC(CO)NS(=O)(=O)c1ccc(C(C)(C)C)cc1 | 213765 | [C][C][C][Branch1][Ring1][C][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | S3(=O)(=O)c1ccc4cc1.CCC2CO.C4(C)(C)C.N23 |
CCC(NC(=O)c1cc(S(N)(=O)=O)c(C)o1)c1nccs1 | 1308710 | [C][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Branch1][C][C][O][Ring1][#Branch2][C][=N][C][=C][S][Ring1][Branch1] | c14cc(S(N)(=O)=O)c(C)o1.c15nccs1.CCC35.C24=O.N23 |
CCC1c2ccsc2CCN1C(=O)c1cncnc1 | 1873275 | [C][C][C][C][C][=C][S][C][=Ring1][Branch1][C][C][N][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][N][=C][N][=C][Ring1][=Branch1] | CCC1c2ccsc2CCN13.c14cncnc1.C34=O |
O=C(COC(=O)CC1CC2CCC1C2)NCc1ccc2c(c1)OCO2 | 115685 | [O][=C][Branch2][Ring1][Ring1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c18ccc2c(c1)OCO2.C17CC2CCC1C2.O=C4C5.C3(=O)C7.O35.N46.C68 |
COC(=O)NCC(=O)NCC(C)c1ccccc1 | 660102 | [C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccccc1.C5C4=O.C6C7C.C23=O.CO2.N35.N46 |
Cc1ccc(C)c(Cn2ccnc2CN(C(=O)C2CCC2)C(C)C)c1 | 135545 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][N][C][N][C][=C][N][=C][Ring1][Branch1][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][Branch1][C][C][C][=C][Ring2][Ring1][Branch2] | Cc1ccc(C)c9c1.n17ccnc18.C16CCC1.N345.C36=O.C5(C)C.C79.C48 |
CC(C)[S+]([O-])c1ccc(C(=O)Nc2ccccn2)cc1 | 1176989 | [C][C][Branch1][C][C][S+1][Branch1][C][O-1][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][#C] | CC(C)[S+]([O-])c1ccc5cc1.c14ccccn1.C35=O.N34 |
Cc1ccc(C(=O)N(C)Cc2ccc(O)cc2)cc1S(C)(=O)=O | 734930 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][S][Branch1][C][C][=Branch1][C][=O][=O] | Cc1ccc5cc1S(C)(=O)=O.c16ccc(O)cc1.C35=O.N34C.C46 |
Cc1nc(C)c(CC(=O)NCCCN(C)c2ccccc2)c(=O)[nH]1 | 415573 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring2][Ring1][#Branch1] | Cc1nc(C)c7c(=O)[nH]1.c16ccccc1.C7C3=O.C4CC5.N56C.N34 |
Cc1n[nH]c(C)c1N1CCN(Cc2cc(F)ccc2F)CC1 | 777204 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][=C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][C][Ring1][#C] | c15cc(F)ccc1F.Cc1n[nH]c(C)c14.N14CCN3CC1.C35 |
Cc1noc(C)c1CNc1cccc(S(=O)(=O)C2CCCC2)c1 | 385194 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][=C][Ring1][=C] | c14cccc(S(=O)(=O)C2CCCC2)c1.Cc1noc(C)c15.C35.N34 |
CCCNC(=O)c1ccc(F)c(S(=O)(=O)NC(C)(C)C)c1 | 407787 | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C] | c16ccc(F)c(S5(=O)=O)c1.C4(C)(C)C.CCC3.C26=O.N23.N45 |
CC(NC(=O)c1cc(C2CC2)[nH]n1)c1ccc2c(c1)NC(=O)CO2 | 448322 | [C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][Ring1][Branch2] | c16ccc2c(c1)NC(=O)CO2.c15cc7[nH]n1.CC46.C35=O.C17CC1.N34 |
CC(=O)Nc1ccc(CC(=O)OCC(=O)NC(C)C)cc1 | 157151 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring1][P] | c17ccc8cc1.C8C2=O.C5C4=O.CC3=O.C6(C)C.N37.O25.N46 |
Cc1noc(-c2cccc(=O)n2CC(=O)Nc2ccccc2F)n1 | 1855148 | [C][C][=N][O][C][Branch2][Ring1][O][C][=C][C][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring2][Ring1][#Branch1] | c16cccc(=O)n15.c14ccccc1F.Cc1noc6n1.C5C3=O.N34 |
Cc1nc2ccccn2c(=O)c1NC(=O)CCCc1ccccc1 | 90268 | [C][C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][O][N][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1nc2ccccn2c(=O)c14.C3(=O)CCC5.c15ccccc1.N34 |
O=c1ccc(CNc2cccc(OC(F)F)c2)c[nH]1 | 1264749 | [O][=C][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2][=C][NH1][Ring2][Ring1][C] | O=c1ccc6c[nH]1.c15cccc3c1.O3C(F)F.C46.N45 |
CCCCN(C)C(=O)c1cnc(-c2ccccc2)nc1N | 1138145 | [C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][N] | c15cnc6nc1N.c16ccccc1.CCCC4.N34C.C35=O |
CCCOCC(=O)N1CCN(Cc2nc(N)c3ccccc3n2)CC1 | 891353 | [C][C][C][O][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][O][C][C][Ring2][Ring1][C] | c18nc(N)c2ccccc2n1.N14CCN7CC1.C6C4=O.CCC5.O56.C78 |
Cc1ccc(OC(C)C(=O)Nc2cccnc2N(C)C)cc1 | 442820 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch1] | Cc1ccc5cc1.c17cccnc16.C4(C)C3=O.N6(C)C.O45.N37 |
Brc1cccc(OCCCN2CCOCC2)c1 | 1796917 | [Br][C][=C][C][=C][C][Branch1][=N][O][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][S] | Brc1cccc4c1.N15CCOCC1.C3CC5.O34 |
COc1cc(CN(Cc2cc(F)ccc2C#N)C2CC2)ccc1O | 1369753 | [C][O][C][=C][C][Branch2][Ring1][Branch2][C][N][Branch1][#C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][#N][C][C][C][Ring1][Ring1][=C][C][=C][Ring2][Ring1][Branch1][O] | c18cc(F)ccc1C#N.c13cc7ccc1O.N456.C16CC1.CO3.C47.C58 |
Cc1cnc(C(=O)NCCOc2ccc(C(C)(C)C)cc2)cn1 | 349866 | [C][C][=C][N][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][=N][Ring2][Ring1][=Branch1] | Cc1cnc7cn1.c15ccc8cc1.C8(C)(C)C.C37=O.C6C4.N36.O45 |
CCOC(=O)C1CCCN(C(=O)c2nccc3cccc(N)c23)C1 | 1530493 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][O][Ring1][#Branch1][C][Ring2][Ring1][Ring1] | c17nccc2cccc(N)c12.C18CCCN5C1.C48=O.C57=O.CC6.O46 |
Cc1ccc(-c2ncco2)cc1NC(=O)CCc1cccnc1 | 1339492 | [C][C][=C][C][=C][Branch1][Branch2][C][=N][C][=C][O][Ring1][Branch1][C][=C][Ring1][O][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | Cc1ccc6cc14.c15cccnc1.c16ncco1.C3(=O)CC5.N34 |
CCN(C(=O)CCNC(=O)OC(C)(C)C)c1ccc(C)cc1C | 1187977 | [C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C] | c18ccc(C)cc1C.C3(=O)CC7.C5(C)(C)C.N368.C24=O.CC6.N47.O25 |
Cc1nc2cc(C(=O)N3CCc4sccc4C3)ccc2s1 | 339297 | [C][C][=N][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][=C][C][=C][Ring1][P][S][Ring2][Ring1][Ring2] | Cc1nc2cc6ccc2s1.N15CCc2sccc2C1.C56=O |
CCn1ncnc1CN1CC(NS(=O)(=O)N(C)C)C(C2CC2)C1 | 1416040 | [C][C][N][N][=C][N][=C][Ring1][Branch1][C][N][C][C][Branch1][=C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][#C] | N13CC4C(C2CC2)C1.N4S(=O)(=O)N(C)C.n15ncnc16.CC5.C36 |
CC(Cc1ccsc1)n1c(=O)[nH]c2ccccc2c1=O | 659237 | [C][C][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O] | n13c(=O)[nH]c2ccccc2c1=O.c14ccsc1.CC3C4 |
Cc1cc(C)n2nc(SCc3nc(N)c4ccccc4n3)nc2n1 | 1780809 | [C][C][C][=C][Branch1][C][C][N][N][=C][Branch2][Ring1][Ring2][S][C][C][=N][C][Branch1][C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][O][N][=C][Ring2][Ring1][C][N][=Ring2][Ring1][#Branch1] | Cc1cc(C)n2nc7nc2n1.c16nc(N)c2ccccc2n1.S57.C56 |
CCC(C)C(C)NC(=O)Nc1ccc(C(=O)NC)c(Cl)c1 | 1581098 | [C][C][C][Branch1][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][Cl][=C][Ring1][O] | c16ccc7c(Cl)c1.CCC(C)C5C.C23=O.C47=O.N25.N36.N4C |
Cc1ccc(Cl)c(OC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)c1 | 1085854 | [C][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][=Branch2][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][=C][Ring2][Ring1][#Branch1] | n16c(=O)[nH]c2ccccc2c1=O.Cc1ccc(Cl)c5c1.C4(=O)C6.O45 |
Cn1nc2n(c1=O)CCN(CCn1nc3ccccn3c1=O)C2 | 1396318 | [C][N][N][=C][N][Branch1][Branch1][C][Ring1][Branch1][=O][C][C][N][Branch1][P][C][C][N][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][Ring1][=Branch2][=O][C][Ring2][Ring1][Ring2] | Cn1nc2n(c1=O)CCN4C2.n15nc2ccccn2c1=O.C4C5 |
O=C(CCCNC(=O)c1cc2sccc2[nH]1)Nc1ccccc1 | 1167952 | [O][=C][Branch2][Ring1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][S][C][=C][C][=Ring1][Branch1][NH1][Ring1][Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17cc2sccc2[nH]1.O=C3CCC5.c16ccccc1.C47=O.N45.N36 |
Cc1ccc(-c2nc(CC(=O)NC(C3CC3)C3CC3)cs2)o1 | 1880881 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][=N][C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1][=C][S][Ring1][S][O][Ring2][Ring1][Branch1] | Cc1ccc9o1.c19nc6cs1.C6C4=O.C578.C17CC1.C18CC1.N45 |
COCc1nc(C)cc(N(C)C2CCN(CC(F)(F)F)C2=O)n1 | 1075645 | [C][O][C][C][=N][C][Branch1][C][C][=C][C][Branch2][Ring1][Branch2][N][Branch1][C][C][C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][=O][=N][Ring2][Ring1][Ring2] | c17nc4cc(C)n1.C15CCN6C1=O.C6C(F)(F)F.N45C.CO3.C37 |
COc1ccc(OCCNC(=O)c2ccc(-n3cncn3)nc2)cc1 | 1203305 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][N][=C][Ring1][O][C][=C][Ring2][Ring1][#Branch1] | c16ccc7cc1.c19ccc%10nc1.n1%10cncn1.C5C8.C49=O.CO6.O57.N48 |
CCC(C)C(NC(=O)c1sc(C)nc1C)C(N)=O | 939946 | [C][C][C][Branch1][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][C][Branch1][C][N][=O] | CCC(C)C3C(N)=O.c14sc(C)nc1C.C24=O.N23 |
CC1CCN(C(=O)c2ccc3ncnc(N4CCCCC4)c3c2)CC1 | 1088382 | [C][C][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][N][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][Ring1][N][=C][Ring1][S][C][C][Ring2][Ring1][Branch2] | c17ccc2ncnc6c2c1.CC1CCN5CC1.N16CCCCC1.C57=O |
CCn1c(=O)c2c(nc3n(-c4ccc(C)cc4)c(C)cn23)n(C)c1=O | 87085 | [C][C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][O][N][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch1][C][C][=C][N][Ring1][S][Ring1][=N][N][Branch1][C][C][C][Ring2][Ring1][=Branch1][=O] | n15c(=O)c2c(nc3n6c(C)cn23)n(C)c1=O.c16ccc(C)cc1.CC5 |
CC(C(=O)NCc1cccc(OCC#N)c1)c1ccsc1 | 1182735 | [C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][Branch1][O][C][C][#N][=C][Ring1][#Branch2][C][C][=C][S][C][=Ring1][Branch1] | c17cccc4c1.CC6C2=O.c16ccsc1.C3C#N.N25.C57.O34 |
CCC(NC(=O)c1cnc(C)cn1)c1ccc(Cl)cc1 | 358312 | [C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][C][=N][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c14cnc(C)cn1.c15ccc(Cl)cc1.CCC35.C24=O.N23 |
CCc1nn(-c2ccccc2)c(NC(=O)c2ccc(C)[nH]c2=O)c1C | 754666 | [C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][NH1][C][Ring1][#Branch1][=O][=C][Ring2][Ring1][=Branch1][C] | c16nn7c4c1C.c15ccc(C)[nH]c1=O.c17ccccc1.C35=O.CC6.N34 |
Cc1[nH]ncc1CCCNC(=O)N1CCN(S(C)(=O)=O)CC1 | 1221346 | [C][C][NH1][N][=C][C][=Ring1][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2] | N13CCN5CC1.Cc1[nH]ncc16.C6CC4.S5(C)(=O)=O.C23=O.N24 |
Cc1nc2nc(N)nn2c(C)c1CCC(=O)N1CCCC1 | 295466 | [C][C][=N][C][=N][C][Branch1][C][N][=N][N][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][O][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | Cc1nc2nc(N)nn2c(C)c14.C4CC3=O.N13CCCC1 |
COC(=O)C1CN(S(C)(=O)=O)CCN1C(=O)C1CCCCC1 | 87479 | [C][O][C][=Branch1][C][=O][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][N][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1] | C15CN4CCN13.C16CCCCC1.S4(C)(=O)=O.C25=O.C36=O.CO2 |
CCOc1ccccc1-n1nnc(CO)c1-c1ccncc1 | 839172 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=N][C][Branch1][Ring1][C][O][=C][Ring1][#Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | c13ccccc15.n15nnc4c16.c16ccncc1.CC2.O23.C4O |
CCCc1noc(C2CCN(C(=O)CCOC)CC2)n1 | 538422 | [C][C][C][C][=N][O][C][Branch2][Ring1][Ring1][C][C][C][N][Branch1][=Branch2][C][=Branch1][C][=O][C][C][O][C][C][C][Ring1][N][=N][Ring1][P] | C16CCN3CC1.c15noc6n1.C3(=O)CC4.CCC5.O4C |
Cc1ccc(CN2CCN(C(=O)CC(C)C)CC2)cc1 | 1795844 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][C][Ring1][N][C][=C][Ring2][Ring1][Ring1] | Cc1ccc5cc1.N14CCN3CC1.C3(=O)CC(C)C.C45 |
COc1cccc(C(=O)NC(C)C(=O)OC2CCCC2)c1F | 1394910 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][Ring1][F] | c16cccc8c1F.C7(C)C3=O.C15CCCC1.C48=O.CO6.N47.O35 |
COc1cc(C(=O)NCC(C)C)cc(OC)c1OC | 22206 | [C][O][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#C][O][C] | c13cc7cc4c15.C6C(C)C.C27=O.CO3.N26.O4C.O5C |
Cc1ccnc(N2CCc3[nH]nc(-c4cccc(F)c4)c3C2)n1 | 1686974 | [C][C][=C][C][=N][C][Branch2][Ring1][O][N][C][C][C][NH1][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Ring1][N][C][Ring1][S][=N][Ring2][Ring1][=Branch1] | N15CCc2[nH]nc6c2C1.Cc1ccnc5n1.c16cccc(F)c1 |
CCc1cc(C(=O)N2CCCC(CCO)C2)sc1C | 729079 | [C][C][C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Ring2][C][C][O][C][Ring1][=Branch2][S][C][=Ring1][S][C] | c16cc4sc1C.N13CCCC5C1.C34=O.C5CO.CC6 |
CC1CCN(C(=O)CN(C)C(=O)c2cccs2)C(C)C1 | 1715196 | [C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][C][C][C][Ring2][Ring1][Ring1] | CC1CCN3C(C)C1.c16cccs1.C3(=O)C5.N45C.C46=O |
COc1ccc(CN(C)C(=O)c2ccc(C(F)(F)F)nc2)cc1 | 1052556 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1] | c14ccc8cc1.c16ccc7nc1.C7(F)(F)F.N35C.C36=O.CO4.C58 |
CCc1nc2cc3c(cc2n1CC(=O)Nc1ccccc1)OCCO3 | 1680209 | [C][C][C][=N][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][Ring2][Ring1][Ring1] | c17nc2cc3c(cc2n16)OCCO3.c15ccccc1.C6C4=O.CC7.N45 |
CC1OCCN(Cc2ccc(C(=O)N(C)C)[nH]2)C1C | 1443332 | [C][C][O][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][NH1][Ring1][#Branch2][C][Ring1][P][C] | CC1OCCN4C1C.c16ccc5[nH]1.C35=O.N3(C)C.C46 |
CCCc1cc(C(=O)N2CCN(Cc3cc(C)no3)CC2)[nH]n1 | 1654912 | [C][C][C][C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][C][Ring1][=N][NH1][N][=Ring2][Ring1][Ring2] | N14CCN5CC1.c17cc6[nH]n1.c18cc(C)no1.CCC7.C46=O.C58 |
O=C(Cn1ccc2ccccc21)NCC1CC2C=CC1C2 | 424303 | [O][=C][Branch1][#C][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][C][C][C][=C][C][Ring1][=Branch1][C][Ring1][Branch1] | n15ccc2ccccc21.C16CC2C=CC1C2.O=C3C5.N34.C46 |
Cc1nc(NC(=O)c2csnn2)sc1Cc1ccccc1F | 817266 | [C][C][N][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][S][N][=N][Ring1][Branch1][S][C][=Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | Cc1nc4sc16.c17ccccc1F.c15csnn1.C35=O.N34.C67 |
COc1ccc(Nc2ncnc3sccc23)cc1OC | 74155 | [C][O][C][=C][C][=C][Branch1][#C][N][C][=N][C][=N][C][S][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][Ring1][S][O][C] | c16ncnc2sccc12.c14ccc7cc15.CO4.N67.O5C |
CCn1c(C)nnc1SCCNC(=O)c1cncnc1C | 1565539 | [C][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][S][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][N][=C][Ring1][=Branch1][C] | n16c7nnc1C.c15cncnc1C.C4C3.C25=O.CC6.S47.N23 |
O=C(Nc1cccc(-c2cn[nH]c2)c1)c1cnc2sccn2c1=O | 1914700 | [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][N][=C][S][C][=C][N][Ring1][Branch1][C][Ring1][=Branch2][=O] | c15cnc2sccn2c1=O.c14cccc6c1.c16cn[nH]c1.O=C35.N34 |
CCCNS(=O)(=O)c1ccc(CC(C)C)cc1 | 259762 | [C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | S3(=O)(=O)c1ccc4cc1.C4C(C)C.CCC2.N23 |
NS(=O)(=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1 | 1834331 | [N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][#C] | NS(=O)(=O)N1CCN3CC1.c14ccc(Cl)cc1Cl.C34 |
Cc1ccc(C(=O)N2CCC(c3ccccc3)CC2)c(=O)[nH]1 | 1077402 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=Branch1][C][=O][NH1][Ring2][Ring1][Branch1] | Cc1ccc5c(=O)[nH]1.N14CCC6CC1.c16ccccc1.C45=O |
Nc1cccc(C(O)CCC(=O)N2CCCc3ccccc32)c1 | 714543 | [N][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][Branch1][C][O][C][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][=Branch1] | N14CCCc2ccccc21.Nc1cccc5c1.C5(O)CCC4=O |
Cc1cc(C)n(CCCNC(=O)c2cc3ccc(F)cc3n2C)n1 | 544397 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#Branch2][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][N][=Ring2][Ring1][#Branch1] | c16cc2ccc(F)cc2n1C.Cc1cc(C)n7n1.C7CC5.C46=O.N45 |
O=C(c1cc(-c2ccncc2)on1)N1CCC(=Cc2ccccc2)CC1 | 1910912 | [O][=C][Branch2][Ring1][C][C][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][O][N][=Ring1][O][N][C][C][C][=Branch1][#Branch2][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | N13CCC=5CC1.C=5c1ccccc1.c14cc6on1.c16ccncc1.O=C34 |
CCn1c(C2CC(=O)N(C3CCCC3)C2)nc2ccccc21 | 521219 | [C][C][N][C][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | n14c6nc2ccccc21.C16CC(=O)N5C1.C15CCCC1.CC4 |
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