SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COC(=O)N1CCC(NC(=O)Nc2ccc(C)cc2)CC1 | 1684680 | [C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring1][P] | N14CCC8CC1.c17ccc(C)cc1.C34=O.C56=O.CO3.N58.N67 |
O=C1Nc2ccccc2CCC1NCc1ccccn1 | 1520576 | [O][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | O=C1Nc2ccccc2CCC14.c15ccccn1.N34.C35 |
NC(=O)CNC(=O)COc1ccc(Cl)c(Cl)c1 | 959882 | [N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | c14ccc(Cl)c(Cl)c1.NC(=O)C5.C2(=O)C3.N25.O34 |
Cc1nn(C)c(C)c1CC(=O)NC1CC(C)(C)OC1(C)C | 1540073 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][#Branch1][Branch1][C][C][C] | C13CC(C)(C)OC1(C)C.Cc1nn(C)c(C)c14.C4C2=O.N23 |
CCC(NC(=O)c1ccc(-n2ccnn2)cc1)C1CCCO1 | 1357774 | [C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][C][C][C][O][Ring1][Branch1] | c15ccc7cc1.n17ccnn1.C16CCCO1.CCC46.C35=O.N34 |
CN(C)C(=O)Cc1nc(-c2cccc(N3CCCC3=O)c2)cs1 | 1000654 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N][=C][S][Ring1][P] | c17cccc6c1.c15nc7cs1.N16CCCC1=O.C4(=O)C5.CN4C |
CC(C)C(=O)Nc1ccc(NC(=O)C(C)Oc2ccccc2)cc1 | 189108 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c17ccc8cc1.c16ccccc1.CC(C)C3=O.C4(=O)C5C.N37.N48.O56 |
CC1(O)CCN(C(=O)c2ccc(Cl)cc2O)CC1O | 1506444 | [C][C][Branch1][C][O][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C][C][Ring1][P][O] | CC1(O)CCN3CC1O.c14ccc(Cl)cc1O.C34=O |
CC(C)C(=O)NC1CC(=O)N(Cc2ccccc2C(F)(F)F)C1 | 274014 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][P] | C14CC(=O)N5C1.c16ccccc17.CC(C)C3=O.C7(F)(F)F.N34.C56 |
NS(=O)(=O)N1CCN(C(=O)Cc2ccc(F)c(F)c2)CC1 | 1298128 | [N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring1][P] | NS(=O)(=O)N1CCN3CC1.c14ccc(F)c(F)c1.C3(=O)C4 |
Cc1nc2ccc(C(=O)Nc3ccc(-n4ccnc4)nc3)cc2nc1C | 530409 | [C][C][=N][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2][N][=C][Ring2][Ring1][Branch2][C] | Cc1nc2ccc7cc2nc1C.c16ccc8nc1.n18ccnc1.C57=O.N56 |
O=C(NCCNC(=O)C1CC1)c1cc(Cl)ccc1O | 1661485 | [O][=C][Branch1][=C][N][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O] | c17cc(Cl)ccc1O.O=C27.C4C5.C36=O.C16CC1.N24.N35 |
COc1cc(C#N)ccc1OCC(=O)N1CCN(CC(C)O)CC1 | 990883 | [C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][O][C][C][Ring1][#Branch2] | c14cc(C#N)ccc15.N12CCN6CC1.C3C2=O.C6C(C)O.CO4.O35 |
COC(=O)CCC(=O)Nc1cc(C(N)=O)cc(F)c1C | 596760 | [C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][Branch1][C][F][=C][Ring1][#Branch2][C] | c14cc5cc(F)c1C.C2(=O)CCC3=O.C5(N)=O.CO2.N34 |
CC(C)N(C)C(=O)NCCn1c(=O)oc2ccccc21 | 1291521 | [C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | n17c(=O)oc2ccccc21.CC5C.N35C.C34=O.C6C7.N46 |
CN1C(=O)C(C)(C)COc2ccc(NC(=O)C(C)(C)C)cc21 | 184066 | [C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=N][Ring2][Ring1][Branch1] | CN1C(=O)C(C)(C)COc2ccc4cc21.C3(=O)C(C)(C)C.N34 |
Cc1cc(S(=O)(=O)NCCCO)c(Cl)cc1Cl | 479362 | [C][C][=C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][O][=C][Branch1][C][Cl][C][=C][Ring1][#C][Cl] | Cc1cc(S3(=O)=O)c(Cl)cc1Cl.C2CCO.N23 |
NC(=O)C(NC(=O)COc1ccc(Cl)cc1)c1ccccc1 | 743278 | [N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccc(Cl)cc1.c16ccccc1.NC(=O)C56.C2(=O)C3.N25.O34 |
Cc1noc(CSc2ccccc2C(=O)NCC(=O)NC2CC2)n1 | 1206000 | [C][C][=N][O][C][Branch2][Ring1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=N][Ring2][Ring1][#Branch1] | c1%10ccccc18.Cc1noc9n1.C5C4=O.C38=O.C17CC1.C69.S6%10.N35.N47 |
CCC(C)OC(=O)CCn1cnc2c(cnn2C)c1=O | 670611 | [C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][N][C][=N][C][=C][Branch1][#Branch1][C][=N][N][Ring1][Branch1][C][C][Ring1][#Branch2][=O] | n15cnc2c(cnn2C)c1=O.C3(=O)CC5.CCC4C.O34 |
NC(=O)C1CCN(C(=O)CSc2ccccc2)CC1 | 1629355 | [N][C][=Branch1][C][=O][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S] | C15CCN3CC1.c16ccccc1.C3(=O)C4.NC5=O.S46 |
Cc1ccc(CCC(=O)NCC(=O)Nc2cc(C3CC3)n[nH]2)cc1 | 1674166 | [C][C][=C][C][=C][Branch2][Ring1][N][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][NH1][Ring1][Branch2][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc8cc1.c17cc9n[nH]1.C8CC4=O.C6C5=O.C19CC1.N46.N57 |
Cc1c(-c2c(N3CCCC3)c(=O)c2=O)c(=O)n(-c2ccccc2)n1C | 387809 | [C][C][=C][Branch2][Ring1][Ring2][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C][Ring1][#Branch2][=O][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][#Branch1][C] | Cc1c6c(=O)n5n1C.c16c4c(=O)c1=O.c15ccccc1.N14CCCC1 |
COCCCCNC(=O)c1c(Cl)cccc1OC | 1020881 | [C][O][C][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][O][C] | c16c4cccc1Cl.C3CCC5.C26=O.CO3.N25.O4C |
N#Cc1cccc(CNC(=O)Nc2ccc(-c3nccs3)cc2)c1 | 1103970 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][O][=C][Ring2][Ring1][=Branch1] | N#Cc1cccc8c1.c17ccc9cc1.c19nccs1.C45=O.C68.N46.N57 |
Cc1ncnc(N2CCc3onc(-c4cccc(F)c4)c3C2)c1C | 917550 | [C][C][=N][C][=N][C][Branch2][Ring1][O][N][C][C][C][O][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Ring1][N][C][Ring1][S][=C][Ring2][Ring1][=Branch1][C] | N15CCc2onc6c2C1.Cc1ncnc5c1C.c16cccc(F)c1 |
CCCc1oc(-c2cc(OC)c(OC)cc2OC)cc1CO | 1144262 | [C][C][C][C][O][C][Branch2][Ring1][Ring1][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][O][C][=C][C][=Ring1][P][C][O] | c18cc3c4cc15.c16oc8cc17.CCC6.O3C.O4C.O5C.C7O |
O=C(Nc1nnc(Cc2cccs2)o1)c1ccco1 | 215584 | [O][=C][Branch2][Ring1][Ring1][N][C][=N][N][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][O][Ring1][O][C][=C][C][=C][O][Ring1][Branch1] | c14nnc6o1.c17cccs1.c15ccco1.O=C35.N34.C67 |
COc1cc(CNC(=O)C2CC(=O)N(C)C2)ccn1 | 1653186 | [C][O][C][=C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][=C][C][=N][Ring1][P] | c14cc7ccn1.C16CC(=O)N(C)C1.C36=O.CO4.C57.N35 |
Cc1noc2nc(C(C)C)cc(C(=O)OCCNc3cccnn3)c12 | 1287112 | [C][C][=N][O][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][C][Branch1][P][C][=Branch1][C][=O][O][C][C][N][C][=C][C][=C][N][=N][Ring1][=Branch1][=C][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1] | Cc1noc2nc9cc8c12.c17cccnn1.C9(C)C.C48=O.C5C6.O45.N67 |
CC(O)c1ccccc1OCCOc1ccccc1 | 1822035 | [C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccccc14.c15ccccc1.CC6O.C2C3.O24.O35 |
O=C(CCCOc1ccccc1F)N1CCOc2ccc(F)cc21 | 1308197 | [O][=C][Branch1][=C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O] | N13CCOc2ccc(F)cc21.c15ccccc1F.O=C3CCC4.O45 |
COc1ccc2c(c1)OC(C)CC2=CCC1(C)C(=O)CCC1=O | 289038 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][C][C][C][C][Ring1][Branch2][=C][C][C][Branch1][C][C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][=O] | c13ccc2c(c1)OC(C)CC2=4.C15(C)C(=O)CCC1=O.C=4C5.CO3 |
CC(NC(=O)c1nn(C)c(=O)c2ccccc12)c1ccc(Cl)cc1 | 117906 | [C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15nn(C)c(=O)c2ccccc12.c16ccc(Cl)cc1.CC46.C35=O.N34 |
Cc1cc2c(SC3CCN(c4ccccc4)C3=O)ncnc2s1 | 1383634 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][S][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][N][=C][N][=C][Ring2][Ring1][Ring1][S][Ring2][Ring1][=Branch1] | Cc1cc2c6ncnc2s1.C17CCN5C1=O.c15ccccc1.S67 |
CC(C)N1CC(C(=O)NC(C)(C)c2ccccc2)CC1=O | 881355 | [C][C][Branch1][C][C][N][C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P][=O] | N16CC5CC1=O.c17ccccc1.C47(C)C.CC6C.C35=O.N34 |
CCc1c(C(=O)NC(C)CC#N)cnn1-c1ccccc1 | 857125 | [C][C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][#N][C][=N][N][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15c4cnn16.c16ccccc1.C3(C)CC#N.C24=O.CC5.N23 |
CC(C)NC(=O)Nc1cc(F)ccc1N1CCCCC1 | 1004020 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][C][C][C][C][Ring1][=Branch1] | c15cc(F)ccc16.N16CCCCC1.CC4C.C23=O.N24.N35 |
COc1ccc(N2CC(=O)N=C2Nc2nc(C)cc(C)n2)cc1OC | 1764386 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][C][=Branch1][C][=O][N][=C][Ring1][=Branch1][N][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1][O][C] | c13ccc6cc14.N16CC(=O)N=C1N5.c15nc(C)cc(C)n1.CO3.O4C |
O=C(c1ccc[nH]1)N1CCC(c2ccc3c(c2)OCO3)C(O)C1 | 920461 | [O][=C][Branch1][Branch2][C][=C][C][=C][NH1][Ring1][Branch1][N][C][C][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Branch1][C][O][C][Ring1][S] | c16ccc2c(c1)OCO2.N14CCC6C(O)C1.c15ccc[nH]1.O=C45 |
CC(C)N(C(=O)C1CCOC1)c1ccc(Cl)cc1 | 1720679 | [C][C][Branch1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][O][C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c14ccc(Cl)cc1.C15CCOC1.CC3C.N234.C25=O |
O=C1CCCN1Cc1nnc(SCCOc2ccc(F)cc2)o1 | 802253 | [O][=C][C][C][C][N][Ring1][Branch1][C][C][=N][N][=C][Branch1][S][S][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring1][S] | c14ccc(F)cc1.O=C1CCCN16.c17nnc8o1.C5C3.C67.S58.O34 |
Cc1ccc(C(C#N)N(C)C(=O)c2ccc(F)cc2)cc1 | 708783 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][Branch1][Ring1][C][#N][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | Cc1ccc6cc1.c15ccc(F)cc1.C46C#N.N34C.C35=O |
Cc1ccccc1-c1nnn(CC(=O)N2CCCCCC2)n1 | 157798 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=N][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][N][=Ring1][#C] | Cc1ccccc15.N13CCCCCC1.c15nnn4n1.C4C3=O |
CC(CN1CCOCC1)NC(=O)c1cc(Cl)c2c(c1)OCO2 | 601816 | [C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][O][Ring1][=Branch1] | c16cc(Cl)c2c(c1)OCO2.N15CCOCC1.CC4C5.C36=O.N34 |
O=C(Nc1ccncc1)c1ccc2c(c1)CC(c1ccccc1)OC2=O | 208134 | [O][=C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][=N][=O] | c15ccc2c(c1)CC6OC2=O.c14ccncc1.c16ccccc1.O=C35.N34 |
Cc1n[nH]cc1NC(=O)c1cccc(C(F)(F)F)c1 | 695579 | [C][C][=N][NH1][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | c14cccc5c1.Cc1n[nH]cc13.C5(F)(F)F.C24=O.N23 |
CCN(CC)C(=O)C1CC(=O)N(c2cc(F)cc(F)c2)C1 | 734395 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][=C] | c17cc(F)cc(F)c1.C16CC(=O)N7C1.N345.C36=O.CC4.C5C |
Cc1oc2ccc(OS(C)(=O)=O)cc2c1C(=O)OC(C)C | 51970 | [C][C][O][C][=C][C][=C][Branch1][#Branch2][O][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][C][=Ring1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][C] | Cc1oc2ccc5cc2c16.O5S(C)(=O)=O.C36=O.C4(C)C.O34 |
Cc1c(C(=O)Oc2ccccc2)nnn1-c1ccc2c(c1)OCCO2 | 907664 | [C][C][=C][Branch1][=C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][N][Ring1][=C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c16ccc2c(c1)OCCO2.Cc1c5nnn16.c14ccccc1.C35=O.O34 |
O=C(Cc1ccc(F)cc1)Nc1nnc(C2CCCCC2)s1 | 23571 | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=N][N][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][S][Ring1][O] | c15ccc(F)cc1.c14nnc6s1.C16CCCCC1.O=C3C5.N34 |
O=C1CC(c2noc(-c3ccccc3)n2)CN1Cc1cccs1 | 1826093 | [O][=C][C][C][Branch2][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][N][Ring1][S][C][C][=C][C][=C][S][Ring1][Branch1] | O=C1CC6CN14.c16noc7n1.c17ccccc1.c15cccs1.C45 |
Cc1ccc(NC(=O)NCCn2nc(C(F)(F)F)n(C)c2=O)cc1 | 1521248 | [C][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][N][C][C][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Branch1][C][C][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][#Branch1] | n17nc8n(C)c1=O.Cc1ccc6cc1.C8(F)(F)F.C34=O.C5C7.N36.N45 |
Cc1nc2ncccc2c(=O)n1-c1cccc(NC(=O)C2CC2)c1 | 1777853 | [C][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][Ring1][N] | Cc1nc2ncccc2c(=O)n16.c16cccc4c1.C35=O.C15CC1.N34 |
CCNc1ncnc(N2CCC(Cc3ccccc3)CC2)c1N | 537960 | [C][C][N][C][=N][C][=N][C][Branch2][Ring1][Ring2][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][Ring1][N] | c15ncnc6c1N.N16CCC7CC1.c18ccccc1.CC4.N45.C78 |
Cc1ccc(S(=O)(=O)Nc2ccc(N)cc2F)cc1 | 584868 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][C] | Cc1ccc(S3(=O)=O)cc1.c14ccc(N)cc1F.N34 |
CC(C)C(C)NC(=O)C(NC(=O)Nc1ccccc1)C(C)C | 925347 | [C][C][Branch1][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C] | C2(=O)C6C(C)C.c17ccccc1.CC(C)C5C.C34=O.N25.N36.N47 |
COc1ccc(CN2CC(C)OCC2C)cc1F | 611801 | [C][O][C][=C][C][=C][Branch1][=C][C][N][C][C][Branch1][C][C][O][C][C][Ring1][#Branch1][C][C][=C][Ring1][#C][F] | c13ccc5cc1F.N14CC(C)OCC1C.CO3.C45 |
CCOc1ccc(-c2noc(CN(C)C(C)c3ccco3)n2)cc1 | 1862026 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][O][C][Branch1][P][C][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | c15ccc%10cc1.c1%10noc8n1.c19ccco1.N67C.C79C.CC4.O45.C68 |
CCNC(=O)c1cccc(NC(=O)CNc2cccc(OC)c2)c1 | 900108 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring1] | c1%10cccc8c1.c19cccc5c1.C4(=O)C7.C3%10=O.CC6.N36.N48.N79.O5C |
O=C(Cn1nc2c(cc1=O)CCCCC2)Nc1ccccc1 | 1522042 | [O][=C][Branch2][Ring1][Ring2][C][N][N][=C][C][=Branch1][=Branch1][=C][C][Ring1][=Branch1][=O][C][C][C][C][C][Ring1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | n15nc2c(cc1=O)CCCCC2.c14ccccc1.O=C3C5.N34 |
NC(=O)Cc1cccc(OS(=O)(=O)c2ccc(F)cc2Cl)c1 | 1672866 | [N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch2][Ring1][Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][=C][Ring2][Ring1][C] | O3S(=O)(=O)c1ccc(F)cc1Cl.c14cccc3c1.NC(=O)C4 |
CC(Oc1ccccc1)C(=O)Nc1nnc2c(n1)[nH]c1ccccc12 | 175227 | [C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | c16nnc2c(n1)[nH]c1ccccc12.c15ccccc1.CC4C3=O.O45.N36 |
NC(=O)C(Sc1nc2ccccc2[nH]1)c1ccc(F)cc1 | 343601 | [N][C][=Branch1][C][=O][C][Branch1][#C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15nc2ccccc2[nH]1.c14ccc(F)cc1.NC(=O)C34.S35 |
CCOC(=O)CCC(C)NC(=O)Nc1cc(C)nn1C | 1338484 | [C][C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C] | C2(=O)CCC6C.c17cc(C)nn1C.C34=O.CC5.O25.N36.N47 |
O=c1oc(NS(=O)(=O)c2ccc(Cl)cc2)nc2ccccc12 | 23827 | [O][=C][O][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][Branch1][Ring1][=Branch1] | O=c1oc4nc2ccccc12.S3(=O)(=O)c1ccc(Cl)cc1.N34 |
O=C(NCCC1=CCCCC1)C1COc2ccccc2O1 | 39046 | [O][=C][Branch1][N][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | C15COc2ccccc2O1.C4CC1=CCCCC1.O=C35.N34 |
CN(C)C(=O)Cn1cc(C(=O)Oc2cccc(Cl)c2Cl)nn1 | 894659 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][N][=N][Ring1][S] | c15cccc(Cl)c1Cl.n17cc6nn1.C4(=O)C7.CN4C.C36=O.O35 |
CC(C)(C)C(=O)Nc1ccccc1C(=O)NCc1cccc(CO)c1 | 1271901 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][Ring1][C][O][=C][Ring1][Branch2] | c15ccccc16.c17cccc8c1.CC(C)(C)C2=O.C36=O.N25.N34.C47.C8O |
COC(C)C(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1 | 751322 | [C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][S][Ring1][#C] | c17ccc2c(c1)OCCO2.c16nc7cs1.C5(C)C4=O.CO5.N46 |
CCc1cc(=O)[nH]c(SCC(=O)N(CC)c2ccccc2)n1 | 430197 | [C][C][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2] | c17cc(=O)[nH]c8n1.c16ccccc1.C5C3=O.N346.CC7.S58.C4C |
CC(=O)N1CCN(C(=O)C2CC(=O)N(c3cc(C)cc(C)c3)C2)CC1 | 456381 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][Ring1][=C][C][C][Ring2][Ring1][=Branch1] | c17cc(C)cc(C)c1.N14CCN5CC1.C16CC(=O)N7C1.CC4=O.C56=O |
CCOC(=O)c1c(C)n(C)c2cc(Br)c(OC)cc12 | 13066 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][C][C][C][=C][C][Branch1][C][Br][=C][Branch1][Ring1][O][C][C][=C][Ring1][=C][Ring1][=Branch2] | c16c(C)n(C)c2cc(Br)c5cc12.C36=O.CC4.O34.O5C |
Cc1c(Br)cccc1COC(=O)c1cnn(C)c1C | 1384709 | [C][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C] | Cc1c5cccc1Br.c14cnn(C)c1C.C24=O.C35.O23 |
CCCCn1nnc(CO)c1-c1ccc(F)c(F)c1 | 841117 | [C][C][C][C][N][N][=N][C][Branch1][Ring1][C][O][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c14ccc(F)c(F)c1.n12nnc3c14.CCCC2.C3O |
O=C(Cn1nnc(-c2ccccc2Cl)n1)Nc1nccs1 | 1784283 | [O][=C][Branch2][Ring1][Ring2][C][N][N][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring1][N][N][C][=N][C][=C][S][Ring1][Branch1] | c16ccccc1Cl.n15nnc6n1.c14nccs1.O=C3C5.N34 |
COC(=O)c1ccc(CSc2nc(C)cs2)o1 | 526697 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][S][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][O][Ring1][=N] | c15ccc6o1.c17nc(C)cs1.C35=O.CO3.C46.S47 |
CCCS(=O)(=O)NC1CCN(c2nn3cc(C)nc3s2)CC1 | 406712 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][Branch1][S][C][=N][N][C][=C][Branch1][C][C][N][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][Ring1][#C] | c15nn2cc(C)nc2s1.C16CCN5CC1.CCCS4(=O)=O.N46 |
CCOc1ccccc1N1CCN(C(=O)C2CCC(=O)N2)CC1 | 1779739 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][Ring1][=C] | c15ccccc16.N16CCN3CC1.C17CCC(=O)N1.C37=O.CC4.O45 |
Cc1occc1-c1nnc(SC2CCCc3ccccc32)n1N | 820001 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=N][N][=C][Branch1][S][S][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][Ring1][S][N] | S4C1CCCc2ccccc21.c15nnc4n1N.Cc1occc15 |
O=C(COc1cccc(Cl)c1)N1CCC(CO)CC1 | 1816104 | [O][=C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2] | c14cccc(Cl)c1.N12CCC5CC1.O=C2C3.O34.C5O |
CCOC(=O)C1=C(CNc2cccc(C)c2C)NC(=O)NC1C | 410004 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][#C][C][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][Ring1][P][C] | C3(=O)C1=C(C5)NC(=O)NC1C.c16cccc(C)c1C.CC4.O34.N56 |
Cc1nc(C(C)C)sc1C(=O)NCc1ccccn1 | 601434 | [C][C][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][S][C][=Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | Cc1nc5sc14.c16ccccn1.C5(C)C.C24=O.N23.C36 |
CCC(C)n1ncc(C(=O)N2CCc3[nH]ncc3C2)c1C1CC1 | 1343090 | [C][C][C][Branch1][C][C][N][N][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][NH1][N][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][=C][Ring1][S][C][C][C][Ring1][Ring1] | N14CCc2[nH]ncc2C1.n16ncc5c17.CCC6C.C45=O.C17CC1 |
O=C(NCCOc1ccc(F)cc1)Nc1ccccc1 | 1806323 | [O][=C][Branch1][S][N][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccc(F)cc1.c17ccccc1.O=C23.C6C4.N26.O45.N37 |
O=C(CNc1ccc(Cl)cc1Cl)NCC1CCCO1 | 1858623 | [O][=C][Branch1][#C][C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][C][C][C][C][C][O][Ring1][Branch1] | c15ccc(Cl)cc1Cl.C16CCCO1.O=C2C3.N35.N24.C46 |
N#Cc1ccc(NS(=O)(=O)c2cccc(N)c2)cc1 | 353278 | [N][#C][C][=C][C][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][=C][Ring1][P] | S3(=O)(=O)c1cccc(N)c1.N#Cc1ccc4cc1.N34 |
O=C1CN(C(=O)c2ccc(Br)cc2Cl)CCN1 | 648113 | [O][=C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Cl][C][C][N][Ring1][S] | c14ccc(Br)cc1Cl.O=C1CN3CCN1.C34=O |
O=S(=O)(NCC#CCN1CCOCC1)c1cccnc1 | 1879481 | [O][=S][=Branch1][C][=O][Branch1][=C][N][C][C][#C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | O=S4(=O)c1cccnc1.N13CCOCC1.C2C#CC3.N24 |
O=C(Cc1ccsc1)N1CCC(n2c(=O)[nH]c3cncnc32)C1 | 873632 | [O][=C][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][N][C][C][C][Branch1][P][N][C][=Branch1][C][=O][NH1][C][=C][N][=C][N][=C][Ring1][=Branch1][Ring1][#Branch2][C][Ring1][#C] | n16c(=O)[nH]c2cncnc21.N14CCC6C1.c15ccsc1.O=C4C5 |
CCNC(=O)CCN1CCn2c(nn(C)c2=O)C1 | 1915620 | [C][C][N][C][=Branch1][C][=O][C][C][N][C][C][N][C][=Branch1][#Branch2][=N][N][Branch1][C][C][C][Ring1][=Branch1][=O][C][Ring1][O] | N15CCn2c(nn(C)c2=O)C1.C3(=O)CC5.CC4.N34 |
Cc1sc2[nH]c(C(C)N3CCc4ccccc43)nc(=O)c2c1C | 178163 | [C][C][S][C][NH1][C][Branch2][Ring1][C][C][Branch1][C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=N][C][=Branch1][C][=O][C][=Ring2][Ring1][C][C][=Ring2][Ring1][Branch1][C] | Cc1sc2[nH]c6nc(=O)c2c1C.N15CCc2ccccc21.C56C |
Clc1ccccc1C1CCN(Cc2nc(-c3cnccn3)no2)C1 | 340179 | [Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O][C][Ring1][P] | Clc1ccccc17.C17CCN4C1.c15nc6no1.c16cnccn1.C45 |
COc1ccc(C(=O)NCC(O)c2cc(F)ccc2F)cc1 | 713894 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][Ring2] | c17cc(F)ccc1F.c14ccc6cc1.C5C7O.C36=O.CO4.N35 |
Cn1cc(CN2CCC3(C2)OCCO3)c(-c2ccncc2)n1 | 1439670 | [C][N][C][=C][Branch1][P][C][N][C][C][C][Branch1][Ring2][C][Ring1][Branch1][O][C][C][O][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1] | N14CCC2(C1)OCCO2.Cn1cc5c6n1.c16ccncc1.C45 |
COc1ccc(F)cc1Cn1c(=O)cnc2ccccc21 | 172619 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | n14c(=O)cnc2ccccc21.c13ccc(F)cc15.CO3.C45 |
Cc1nc(-c2ccc(CNC(=O)c3ccc(C)c(F)c3)o2)cs1 | 236553 | [C][C][=N][C][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][O][Ring1][P][=C][S][Ring2][Ring1][=Branch1] | c16ccc(C)c(F)c1.Cc1nc8cs1.c18ccc7o1.C46=O.C57.N45 |
CC(NC(=O)C1CCCCN1C(=O)OC(C)(C)C)c1ccncc1 | 907481 | [C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | C17CCCCN14.c18ccncc1.C5(C)(C)C.CC68.C37=O.C24=O.N36.O25 |
CC(NC(=O)NCC1(c2ccc(F)cc2F)CC1)C1CCOCC1 | 1393709 | [C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][Ring1][O][C][C][C][O][C][C][Ring1][=Branch1] | c19ccc(F)cc1F.C17CCOCC1.C189CC1.CC57.C34=O.N35.N46.C68 |
C=CCNC(=O)c1nn(-c2ccc(F)cc2)c2ccccc2c1=O | 872256 | [C][=C][C][N][C][=Branch1][C][=O][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][=O] | c15nn6c2ccccc2c1=O.c16ccc(F)cc1.C=CC4.C35=O.N34 |
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