SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cn1cnnc1C1CCN(C(=O)C2COc3ccccc3O2)CC1 | 875643 | [C][N][C][=N][N][=C][Ring1][Branch1][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][C][Ring2][Ring1][C] | C15COc2ccccc2O1.C16CCN4CC1.Cn1cnnc16.C45=O |
O=C(CCn1cnc2sccc2c1=O)NCc1ccccc1 | 238888 | [O][=C][Branch1][P][C][C][N][C][=N][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | n15cnc2sccc2c1=O.c16ccccc1.O=C3CC5.N34.C46 |
Cc1nn(C)cc1NC(=O)c1c(F)cccc1F | 1632624 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | c14c(F)cccc1F.Cc1nn(C)cc13.C24=O.N23 |
O=C(NCc1cscn1)c1ccc(N2CCCS2(=O)=O)cc1 | 719305 | [O][=C][Branch1][#Branch2][N][C][C][=C][S][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][N][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][C][=C][Ring1][=N] | c16ccc5cc1.N15CCCS1(=O)=O.c17cscn1.O=C36.N34.C47 |
Cc1ccccc1CC(C)NC(C)c1ccccn1 | 493884 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][N][C][Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | Cc1ccccc15.c14ccccn1.C5C2C.C34C.N23 |
CC(C)CCNC(=O)c1cnc(C2CCCO2)s1 | 1338705 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2] | c15cnc6s1.CC(C)CC4.C16CCCO1.C35=O.N34 |
CC(C(=O)Nc1ccc(F)cc1)N1CCN(c2nccs2)CC1 | 784864 | [C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][O] | c16ccc(F)cc1.N14CCN5CC1.CC4C3=O.c15nccs1.N36 |
Cc1ccc(C(=O)NCCc2ccc(O)cc2)cc1C | 501338 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][C] | Cc1ccc5cc1C.c16ccc(O)cc1.C35=O.C4C6.N34 |
Cc1nc(CNC(=O)Nc2ccc(OC(C)C)c(C#N)c2)c(C)s1 | 1320988 | [C][C][=N][C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][Branch1][Ring1][C][#N][=C][Ring1][N][=C][Branch1][C][C][S][Ring2][Ring1][#Branch1] | c18ccc6c(C#N)c1.Cc1nc9c(C)s1.C34=O.C5(C)C.C79.N37.N48.O56 |
Cc1noc(C)c1C(=O)NCC#CCOc1ccc(F)cc1F | 1399760 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][#C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c14ccc(F)cc1F.Cc1noc(C)c16.C5C#CC3.C26=O.N25.O34 |
COCc1ccc(CNC(=O)c2cc(NC(C)=O)ccc2O)cc1 | 755534 | [C][O][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][C][=C][Ring1][#Branch2][O][C][=C][Ring2][Ring1][Branch1] | c18cc7ccc1O.c19ccc%10cc1.C38=O.C4(C)=O.CO5.C59.C6%10.N36.N47 |
CC1(C(N)=O)CN(CC(=O)N2CCCCC2)CCO1 | 1028816 | [C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][O][Ring2][Ring1][C] | CC15CN4CCO1.N13CCCCC1.C4C3=O.C5(N)=O |
O=C(NCc1noc(-c2ccnn2C2CCCC2)n1)c1ccccc1 | 1461359 | [O][=C][Branch2][Ring1][#Branch2][N][C][C][=N][O][C][Branch1][#C][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][=N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16noc8n1.c18ccnn17.c15ccccc1.C17CCCC1.O=C35.N34.C46 |
Cc1cc(C(=O)Nc2cc(C(=O)N3CCCCC3)cn(C)c2=O)no1 | 505364 | [C][C][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][N][Branch1][C][C][C][Ring1][#C][=O][=N][O][Ring2][Ring1][Branch2] | c16cc8cn(C)c1=O.Cc1cc7no1.N15CCCCC1.C47=O.C58=O.N46 |
CC(=O)N1CCC(NC(=O)c2cc(C(C)C)[nH]n2)CC1 | 603138 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][NH1][N][=Ring1][Branch2][C][C][Ring1][P] | N13CCC5CC1.c16cc7[nH]n1.CC3=O.C46=O.C7(C)C.N45 |
CN(C)c1ncccc1N(C)C(=O)c1ccc(C(F)(F)F)cc1 | 1076660 | [C][N][Branch1][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c13ncccc14.c15ccc6cc1.C6(F)(F)F.CN3C.N24C.C25=O |
CC(C)n1cnc(S(=O)(=O)N2CCC(c3cccc(F)c3)C2)c1 | 1556544 | [C][C][Branch1][C][C][N][C][=N][C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][N][=C][Ring2][Ring1][Ring2] | n15cnc(S4(=O)=O)c1.c16cccc(F)c1.N14CCC6C1.CC5C |
CN(C)C(=O)c1cc2c(s1)CCC(C(=O)NCc1ccncc1)C2 | 1088191 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][P] | c16cc2c(s1)CCC7C2.c18ccncc1.CN3C.C36=O.C47=O.N45.C58 |
CC(C)C(NC(=O)c1cnccn1)c1ccc(F)cc1 | 303313 | [C][C][Branch1][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc(F)cc1.c14cnccn1.CC(C)C35.C24=O.N23 |
COc1ccc(S(=O)(=O)N2CCc3sccc3C2)cc1 | 246157 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c14ccc(S5(=O)=O)cc1.N15CCc2sccc2C1.CO4 |
Cc1nc(N2CCCCC2)ncc1C(=O)NCC(C)C | 1037429 | [C][C][=N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C] | Cc1nc5ncc16.N15CCCCC1.C4C(C)C.C36=O.N34 |
CCCNC(=O)c1ccc(NC(=O)NC(C)CC)cc1Cl | 747981 | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][=C][Ring1][=C][Cl] | c18ccc7cc1Cl.C6(C)CC.CCC5.C28=O.C34=O.N25.N37.N46 |
CC1c2ccccc2OC1C(=O)NC(C#N)C(C)(C)C | 1282739 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][Branch1][C][C][Branch1][C][C][C] | CC1c2ccccc2OC15.C4(C#N)C(C)(C)C.C35=O.N34 |
CN(c1cccc(C#N)c1)S(=O)(=O)c1cccc2ncccc12 | 806720 | [C][N][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | S3(=O)(=O)c1cccc2ncccc12.c14cccc(C#N)c1.CN34 |
Cc1cc(OCC(=O)NCC2CCCO2)c(C)cc1Br | 42344 | [C][C][=C][C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][=C][Branch1][C][C][C][=C][Ring2][Ring1][C][Br] | Cc1cc5c(C)cc1Br.C17CCCO1.C4C3=O.O45.N36.C67 |
Cc1noc2ncc(C(=O)NC3CCN(S(C)(=O)=O)CC3)cc12 | 1682124 | [C][C][=N][O][C][=N][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1] | Cc1noc2ncc7cc12.C16CCN5CC1.S5(C)(=O)=O.C47=O.N46 |
Cc1nnc(SCCC(O)c2ccccc2)s1 | 818922 | [C][C][=N][N][=C][Branch1][S][S][C][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][S] | Cc1nnc5s1.c14ccccc1.C3CC4O.S35 |
Cc1oncc1C(=O)Nc1ccc(C(=O)N(C)C)c(O)c1 | 1888384 | [C][C][O][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][O][=C][Ring1][N] | c14ccc6c(O)c1.Cc1oncc15.C25=O.C36=O.N3(C)C.N24 |
CNC(=O)C1CCCN(c2nc3ccccc3s2)C1 | 591428 | [C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][Ring1][#C] | c15nc2ccccc2s1.C16CCCN5C1.C46=O.CN4 |
CC(=O)Nc1ccc(C(=O)N2CCCc3cc(C)ccc32)cc1 | 1790793 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1] | N15CCCc2cc(C)ccc21.c16ccc7cc1.CC4=O.C57=O.N46 |
O=C(NC(C(=O)N1CCC1)c1ccccc1)c1ccccc1 | 1053570 | [O][=C][Branch2][Ring1][#Branch1][N][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccccc1.c15ccccc1.C46C3=O.N13CCC1.O=C25.N24 |
Cc1nc(NC(=O)Cc2nc3cc(N)ccc3o2)sc1C | 1711447 | [C][C][N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=N][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][S][C][=Ring2][Ring1][Ring1][C] | c16nc2cc(N)ccc2o1.Cc1nc5sc1C.C4(=O)C6.N45 |
CCNc1cncc(S(=O)(=O)NC2CCCCCC2)c1 | 845455 | [C][C][N][C][=C][N][=C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][P] | c15cncc(S4(=O)=O)c1.C16CCCCCC1.CC3.N35.N46 |
CN(C)C(=O)c1ccc(S(=O)(=O)NCc2cccnc2)cc1 | 461722 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][P] | c16ccc(S5(=O)=O)cc1.c17cccnc1.CN3C.C36=O.N45.C47 |
Cc1ccc(C)c(C(=O)OCCn2nc3ccccn3c2=O)c1 | 412422 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][N][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][Ring1][=Branch2][=O][=C][Ring2][Ring1][=Branch1] | n17nc2ccccn2c1=O.Cc1ccc(C)c6c1.C46=O.C5C7.O45 |
CCCC1CN(C(=O)CCn2cncn2)CCO1 | 1331564 | [C][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][N][C][=N][C][=N][Ring1][Branch1][C][C][O][Ring1][#C] | C15CN3CCO1.C3(=O)CC4.n14cncn1.CCC5 |
Cc1nc2nc(N)nn2c(C)c1CCC(=O)N(C)C1CCCC(C)C1 | 1056906 | [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][Branch1][C][C][C][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1] | Cc1nc2nc(N)nn2c(C)c15.C14CCCC(C)C1.C5CC3=O.N34C |
Cn1cnc(CNC(=O)c2cn(C)nc2-c2ccccc2Cl)n1 | 1917908 | [C][N][C][=N][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring2][Ring1][=Branch1] | c15cn(C)nc17.c17ccccc1Cl.Cn1cnc6n1.C35=O.C46.N34 |
CSc1nnc(C(C)NC(=O)OC(C)(C)C)o1 | 34796 | [C][S][C][=N][N][=C][Branch2][Ring1][Ring1][C][Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][#C] | c17nnc6o1.C4(C)(C)C.C56C.C23=O.CS7.N35.O24 |
COC(=O)c1ccc(C(=O)N2CCCC(C(N)=O)C2)cc1 | 798941 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][C][=C][Ring1][P] | c16ccc7cc1.N14CCCC5C1.C36=O.C47=O.C5(N)=O.CO3 |
COc1ccc(CCNC(=O)Cc2ccc(O)cc2)cc1OC | 50841 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1][O][C] | c14ccc7cc15.c18ccc(O)cc1.C3(=O)C8.C7C6.CO4.N36.O5C |
CCc1cccc(NC(=O)CNS(=O)(=O)c2ccc(F)cc2)c1 | 1847828 | [C][C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Branch1] | S5(=O)(=O)c1ccc(F)cc1.c17cccc6c1.C3(=O)C4.CC7.N36.N45 |
COc1ccc(C(=O)N2CCN(c3ccccc3N)CC2)cc1 | 327717 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Ring1][=N][C][=C][Ring2][Ring1][Branch1] | c15ccc7cc1.N14CCN6CC1.c16ccccc1N.C47=O.CO5 |
Cc1cc(C)n2ncc(C(=O)Nc3ccc(Cl)cc3)c2n1 | 1765064 | [C][C][C][=C][Branch1][C][C][N][N][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring1][#C][N][=Ring2][Ring1][Ring2] | Cc1cc(C)n2ncc6c2n1.c15ccc(Cl)cc1.C46=O.N45 |
O=C(NCc1cc(Cl)c2c(c1)OCCCO2)c1cccs1 | 370319 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][C][O][Ring1][Branch2][C][=C][C][=C][S][Ring1][Branch1] | c16cc(Cl)c2c(c1)OCCCO2.c15cccs1.O=C35.N34.C46 |
COc1ccccc1CNS(=O)(=O)Cc1ccccc1 | 534 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c12ccccc15.c16ccccc1.S4(=O)(=O)C6.CO2.C35.N34 |
Cc1n[nH]c(C)c1S(=O)(=O)NCC(=O)c1ccc(F)cc1 | 714612 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cc1n[nH]c(C)c1S3(=O)=O.c14ccc(F)cc1.C2C4=O.N23 |
Cc1nc2ccc(NC(=O)c3ccc4ncsc4c3)cc2s1 | 84742 | [C][C][=N][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][S][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][S][Ring2][Ring1][Branch1] | Cc1nc2ccc6cc2s1.c17ccc2ncsc2c1.C57=O.N56 |
COc1ccccc1N1CCN(C(=O)c2cccnc2N(C)C)CC1 | 1636853 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][C][Ring1][P] | c14ccccc16.N16CCN3CC1.c17cccnc15.C37=O.N5(C)C.CO4 |
CC(NC(=O)Nc1cccc2[nH]ccc12)C1CCCO1 | 982355 | [C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][C][C][O][Ring1][Branch1] | c16cccc2[nH]ccc12.C17CCCO1.CC57.C34=O.N35.N46 |
CN(C)C(=O)CN1C(=O)C2CCC1CN(Cc1nccs1)C2 | 1742577 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][#Branch1][C][N][Branch1][=Branch2][C][C][=N][C][=C][S][Ring1][Branch1][C][Ring1][=N] | N15C(=O)C2CCC1CN4C2.c16nccs1.C3(=O)C5.CN3C.C46 |
Cc1nnc(NC(=O)CC2Oc3ccccc3NC2=O)s1 | 545954 | [C][C][=N][N][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][#Branch2][=O][S][Ring2][Ring1][Ring2] | C16Oc2ccccc2NC1=O.Cc1nnc5s1.C4(=O)C6.N45 |
Cn1cnc(CNC(=O)NC2(c3ccc(F)cc3F)CCCC2)n1 | 1430553 | [C][N][C][=N][C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][N][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][C][C][Ring1][=N][=N][Ring2][Ring1][#Branch1] | c19ccc(F)cc1F.Cn1cnc8n1.C179CCCC1.C45=O.C68.N46.N57 |
CC(C)Cc1nc(Cn2cccc(C(F)(F)F)c2=O)no1 | 437471 | [C][C][Branch1][C][C][C][C][=N][C][Branch2][Ring1][Branch1][C][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][=O][=N][O][Ring1][P] | n13cccc6c1=O.c14nc5no1.CC(C)C4.C6(F)(F)F.C35 |
Cc1cc(N2CCCC(c3noc(C(C)C)n3)C2)n2ncnc2n1 | 1697557 | [C][C][C][=C][Branch2][Ring1][=Branch2][N][C][C][C][C][Branch1][#C][C][=N][O][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][Branch2][C][Ring1][=C][N][N][=C][N][=C][Ring1][Branch1][N][=Ring2][Ring1][#Branch1] | Cc1cc4n2ncnc2n1.N14CCCC6C1.c16noc5n1.C5(C)C |
C=CCn1c(SCC(=O)c2c[nH]c3ccccc23)nnc1C1CC1 | 342048 | [C][=C][C][N][C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=N][N][=C][Ring2][Ring1][C][C][C][C][Ring1][Ring1] | c15c[nH]c2ccccc12.n16c7nnc18.C4C5=O.C=CC6.C18CC1.S47 |
CN1CCN(C(=O)CCc2ccccc2Cl)CC1 | 620568 | [C][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][P] | CN1CCN3CC1.c14ccccc1Cl.C3(=O)CC4 |
CCNC(=O)c1ccc(CNC(=O)N(C)C2CCCC(C)C2)cc1 | 1222745 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1] | c19ccc%10cc1.C18CCCC(C)C1.C39=O.C45=O.N58C.CC6.N36.C7%10.N47 |
Cc1cc(NC(=O)c2ccc(=O)[nH]c2C)c2ncccc2c1 | 1411770 | [C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | Cc1cc4c2ncccc2c1.c15ccc(=O)[nH]c1C.C35=O.N34 |
CCC=C(C)c1nc(CC(=O)NC2CCCC2)no1 | 1040252 | [C][C][C][=C][Branch1][C][C][C][=N][C][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=N][O][Ring1][=C] | C=5(C)c1nc6no1.C14CCCC1.C6C3=O.CCC=5.N34 |
CC(Cc1ccco1)NC(=O)c1cc(-c2ccco2)on1 | 1811782 | [C][C][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][N][=Ring1][#Branch2] | c15cc7on1.c16ccco1.c17ccco1.CC4C6.C35=O.N34 |
CC(=O)Nc1ccc(C)c(NCC=Cc2ccc(C#N)cc2)c1 | 1734663 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][P][N][C][C][=C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring1] | C=7c1ccc(C#N)cc1.c15ccc(C)c6c1.CC3=O.C4C=7.N35.N46 |
CS(=O)(=O)NCC1CCN(c2cccc(Br)c2)C1 | 667228 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][Ring1][N] | c15cccc(Br)c1.C16CCN5C1.CS4(=O)=O.N34.C36 |
Cc1cc(CN(C)C(=O)NCC(CC(C)C)N2CCOCC2)no1 | 603277 | [C][C][=C][C][Branch2][Ring1][=N][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][=N][O][Ring2][Ring1][#Branch1] | C6C7CC(C)C.Cc1cc8no1.N17CCOCC1.N35C.C34=O.C58.N46 |
CCC(=O)NC(CC)c1noc(-c2cccc(Br)c2)n1 | 943377 | [C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][C][C][=N][O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=N][Ring1][N] | c16cccc(Br)c1.c15noc6n1.CCC3=O.C45CC.N34 |
CC(C)Cn1c(=O)c(C(=O)N(C)C)nc2cccnc21 | 874909 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][S] | n15c(=O)c4nc2cccnc21.CC(C)C5.C34=O.N3(C)C |
Cc1ccnc2nc(C(=O)OC(C)C(=O)NC3CC3)nn12 | 241055 | [C][C][=C][C][=N][C][=N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=N][N][Ring2][Ring1][Ring2][Ring1][S] | Cc1ccnc2nc8nn12.C6(C)C5=O.C48=O.C17CC1.O46.N57 |
COCCn1c(-c2cc(C(=O)OC)c(C)o2)nc2ccccc21 | 659673 | [C][O][C][C][N][C][Branch2][Ring1][Ring1][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][C][C][O][Ring1][#Branch2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | n16c7nc2ccccc21.c17cc5c(C)o1.C4C6.C35=O.CO4.O3C |
O=C(Cn1ccc2ccccc21)Nc1cc(N2CCCCC2)ncn1 | 1148660 | [O][=C][Branch1][#C][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][=C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][C][=N][Ring1][N] | n16ccc2ccccc21.c14cc5ncn1.N15CCCCC1.O=C3C6.N34 |
Cc1ccnc2nc(C(=O)N(C)c3ccc(F)c(F)c3)nn12 | 769092 | [C][C][=C][C][=N][C][=N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=N][N][Ring2][Ring1][Branch1][Ring1][P] | Cc1ccnc2nc6nn12.c15ccc(F)c(F)c1.C46=O.N45C |
Cc1cc(NCC(=O)N2CC(C)OC(C)C2)ccc1-n1cnnn1 | 1217954 | [C][C][=C][C][Branch2][Ring1][Branch1][N][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][=C][C][=C][Ring2][Ring1][C][N][C][=N][N][=N][Ring1][Branch1] | Cc1cc5ccc16.N13CC(C)OC(C)C1.n16cnnn1.C4C3=O.N45 |
C=CCNC(=O)Cn1c(CNC(=O)C2CC2)nc2ccccc21 | 1642670 | [C][=C][C][N][C][=Branch1][C][=O][C][N][C][Branch1][N][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S] | n18c9nc2ccccc21.C3(=O)C8.C=CC5.C47=O.C17CC1.N35.C69.N46 |
Cc1cc(C(F)(F)F)nc(CNC(=O)c2cn3ccsc3n2)n1 | 1917396 | [C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2][=N][Ring2][Ring1][=Branch1] | Cc1cc7nc8n1.c16cn2ccsc2n1.C7(F)(F)F.C46=O.C58.N45 |
O=C(Nc1ccccc1OC(F)F)c1ccncc1 | 79814 | [O][=C][Branch1][S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F][C][=C][C][=N][C][=C][Ring1][=Branch1] | c14ccccc13.c15ccncc1.O3C(F)F.O=C25.N24 |
CC(CCC(C)(C)C)NC(=O)NCc1nnc2ccccn12 | 1152489 | [C][C][Branch1][O][C][C][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | c17nnc2ccccn12.CC5CCC(C)(C)C.C34=O.N35.N46.C67 |
CCOc1nc2ccccc2nc1N1CCCC1CO | 1450203 | [C][C][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][C][C][C][Ring1][Branch1][C][O] | c14nc2ccccc2nc15.N15CCCC16.CC3.O34.C6O |
COCCN(Cc1ccoc1)C(=O)c1cc(Cl)ccc1Cl | 1916183 | [C][O][C][C][N][Branch1][=Branch2][C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl] | c16cc(Cl)ccc1Cl.c17ccoc1.C3C4.N245.C26=O.CO3.C57 |
CCCC(=O)Nc1nnc(-c2cc3cccc(OCC)c3o2)o1 | 187972 | [C][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][=C][C][Branch1][Ring2][O][C][C][=C][Ring1][=Branch2][O][Ring1][N][O][Ring1][P] | c18cc2cccc6c2o1.c17nnc8o1.CCCC4=O.N47.O56.C5C |
COc1ccc(CN(C(=O)c2cc(C)sc2C)C2CC2)cc1 | 830435 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][Branch1][S][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Ring2] | c14ccc8cc1.c17cc(C)sc1C.N356.C37=O.C16CC1.CO4.C58 |
CCn1c(C)cc(C(=O)Cn2cnc(C3CCC3)cc2=O)c1C | 1344067 | [C][C][N][C][Branch1][C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][N][C][=N][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=C][C][Ring1][#Branch2][=O][=C][Ring2][Ring1][Ring2][C] | n15c(C)cc4c1C.n16cnc7cc1=O.C4(=O)C6.C17CCC1.CC5 |
Cc1cccc(C(C)C)c1NC(=O)c1cccnc1N | 721747 | [C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N] | Cc1cccc5c13.c14cccnc1N.C5(C)C.C24=O.N23 |
CN(CCC1CCOCC1)C(=O)Nc1ccc(F)cc1 | 1474115 | [C][N][Branch1][O][C][C][C][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc(F)cc1.C16CCOCC1.CN24.C4C6.C23=O.N35 |
COc1cccc(C2=Nn3c(nnc3C(F)(F)F)SC2)c1 | 1765963 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=N][N][C][=Branch1][=C][=N][N][=C][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][S][C][Ring1][=N][=C][Ring2][Ring1][Ring1] | c14cccc(C2=Nn3c5nnc3SC2)c1.C5(F)(F)F.CO4 |
Cc1nn(C)c(C)c1NC(=O)COC(=O)C=C1CCCCC1 | 856676 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][C][C][C][C][Ring1][=Branch1] | Cc1nn(C)c(C)c15.C1=6CCCCC1.C3(=O)C4.C2(=O)C=6.N35.O24 |
CC1COCCN1C(=O)c1cc(Br)ccc1Cl | 498529 | [C][C][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Cl] | c13cc(Br)ccc1Cl.CC1COCCN12.C23=O |
O=C(CCNC1=NC=NC2=NC=NC21)NCc1cccnc1 | 851792 | [O][=C][Branch1][P][C][C][N][C][=N][C][=N][C][=N][C][=N][C][Ring1][Branch1][Ring1][=Branch2][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | N4C1=NC=NC2=NC=NC21.c16cccnc1.O=C3CC4.N35.C56 |
CC(NC(=O)C1CCC1)C(=O)N1CCN(Cc2ccccc2)CC1C | 998078 | [C][C][Branch1][N][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C] | N14CCN6CC1C.c18ccccc1.CC5C4=O.C17CCC1.C37=O.N35.C68 |
NC(=O)CN1CCOc2cc(Br)c(Cl)cc21 | 1216912 | [N][C][=Branch1][C][=O][C][N][C][C][O][C][=C][C][Branch1][C][Br][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Ring1][N] | N13CCOc2cc(Br)c(Cl)cc21.NC(=O)C3 |
COC(=O)Nc1ccc(OC(=O)c2cn(C)nc2C(C)(C)C)cc1 | 1429504 | [C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1] | c17ccc6cc1.c18cn(C)nc19.C9(C)(C)C.C35=O.C48=O.CO3.N57.O46 |
Cc1ccc(OCCCC(=O)NCc2ccco2)c(C)c1 | 52375 | [C][C][=C][C][=C][Branch2][Ring1][C][O][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring2] | Cc1ccc5c(C)c1.C4CCC3=O.c17ccco1.O45.N36.C67 |
Cn1cc(NC(=O)C2CCCN2C(=O)C(C)(C)C)cn1 | 381581 | [C][N][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=N][Ring2][Ring1][Ring1] | Cn1cc5cn1.C16CCCN14.C4(=O)C(C)(C)C.C36=O.N35 |
CCc1cc(=O)oc2cc(OCC(=O)NCCCO)ccc12 | 112023 | [C][C][C][=C][C][=Branch1][C][=O][O][C][=C][C][Branch1][N][O][C][C][=Branch1][C][=O][N][C][C][C][O][=C][C][=C][Ring2][Ring1][Ring2][Ring1][#C] | c17cc(=O)oc2cc5ccc12.C4C3=O.C6CCO.CC7.O45.N36 |
CCOCc1c(C(=O)Nc2ccc(C(N)=O)cc2)oc2ccccc12 | 160936 | [C][C][O][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][O][C][=C][C][=C][C][=C][Ring2][Ring1][Branch1][Ring1][=Branch1] | c19c7oc2ccccc12.c16ccc8cc1.C37=O.C8(N)=O.CC4.O45.C59.N36 |
CCNc1nc(-c2ccc(C(C)C)n(C(C)C)c2=O)cs1 | 1249622 | [C][C][N][C][=N][C][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][N][=O][=C][S][Ring2][Ring1][C] | c17ccc6n5c1=O.c14nc7cs1.C6(C)C.C5(C)C.CC3.N34 |
CSc1ccc(Cl)c(C(=O)NCc2cccc(O)c2)c1 | 675733 | [C][S][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][=C][Ring2][Ring1][C] | c17ccc(Cl)c5c1.c16cccc(O)c1.C35=O.CS7.N34.C46 |
Cc1ccc(OCc2nc(CN3CC(n4cccn4)C3)cs2)cc1 | 1271877 | [C][C][=C][C][=C][Branch2][Ring1][N][O][C][C][=N][C][Branch1][P][C][N][C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][=Branch2][=C][S][Ring1][#C][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc6cc1.c18nc9cs1.N17CC%10C1.n1%10cccn1.O56.C58.C79 |
Cn1cc(CCOC(=O)c2ccccc2OC2CCC2)cn1 | 1746601 | [C][N][C][=C][Branch2][Ring1][#Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][Ring1][Ring2][C][=N][Ring2][Ring1][Branch1] | c17ccccc16.Cn1cc8cn1.C15CCC1.C8C4.C37=O.O34.O56 |
O=C(COc1cccc2ccccc12)N1CCN(CCO)CC1 | 465227 | [O][=C][Branch1][P][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2] | c15cccc2ccccc12.N13CCN6CC1.O=C3C4.C6CO.O45 |
O=C(CSc1nn2cnnc2o1)Nc1ccc(F)c(Cl)c1 | 54923 | [O][=C][Branch1][#C][C][S][C][=N][N][C][=N][N][=C][Ring1][Branch1][O][Ring1][Branch2][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | c16nn2cnnc2o1.c15ccc(F)c(Cl)c1.O=C3C4.S46.N35 |
CCOCC1CCCN(C(=O)c2ccc3cc(OC)ccc3n2)C1 | 1042311 | [C][C][O][C][C][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][C][Ring1][Branch2][=N][Ring1][N][C][Ring2][Ring1][Ring2] | c18ccc2cc7ccc2n1.C19CCCN4C1.C48=O.CC5.O56.C69.O7C |
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