SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COCc1cccc(CNC(=O)Cc2ccc(F)cc2)c1 | 1814463 | [C][O][C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][C] | c16cccc7c1.c18ccc(F)cc1.C3(=O)C8.CO4.C46.C57.N35 |
N#CC(C(=O)c1ccc2nncn2c1)c1nc(-c2ccccc2)cs1 | 1047785 | [N][#C][C][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=N][N][=C][N][Ring1][Branch1][C][=Ring1][=Branch2][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O] | c13ccc2nncn2c1.N#CC4C3=O.c14nc5cs1.c15ccccc1 |
COC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccccc1Cl | 1112290 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | C3(=O)C1=C(c2ccccc2)NC(=O)NC14.c14ccccc1Cl.CO3 |
COc1ccccc1OCC1NCCc2c(O)cccc21 | 1754516 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C][C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][Ring1][O] | C3C1NCCc2c(O)cccc21.c14ccccc15.CO4.O35 |
O=C(Cc1ccc(OC(F)F)cc1)NCc1ccc2c(c1)OCO2 | 385804 | [O][=C][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c17ccc2c(c1)OCO2.c16ccc4cc1.O=C3C6.O4C(F)F.N35.C57 |
CC(C)Oc1ccc(Cc2ncc(N)cn2)cc1Cl | 975474 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][=N][C][C][=N][C][=C][Branch1][C][N][C][=N][Ring1][#Branch1][C][=C][Ring1][=C][Cl] | c14ccc6cc1Cl.c15ncc(N)cn1.CC3C.O34.C56 |
COc1ccc(S(=O)(=O)N2CCC(CO)CC2)cc1C | 313410 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2][C][=C][Ring1][P][C] | c13ccc(S4(=O)=O)cc1C.N14CCC5CC1.CO3.C5O |
Cc1ocnc1C(=O)OC(C(C)(C)C)C(F)(F)F | 1538160 | [C][C][O][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][F][Branch1][C][F][F] | C3(C(C)(C)C)C(F)(F)F.Cc1ocnc14.C24=O.O23 |
O=C(NCCc1nnc2n1CCCCC2)c1ccccc1 | 440739 | [O][=C][Branch2][Ring1][C][N][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16nnc2n1CCCCC2.c15ccccc1.O=C35.C4C6.N34 |
COc1ccc(CNC(=O)N(C)C2CCCCC2)cn1 | 608002 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][=N][Ring2][Ring1][C] | c15ccc8cn1.C17CCCCC1.C34=O.N47C.CO5.C68.N36 |
CC(=O)NCc1ccc(C(=O)N(CC(C)C)CC(C)C)cc1 | 965506 | [C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][Branch1][C][C][C][C][=C][Ring1][P] | c18ccc7cc1.C5C(C)C.C6C(C)C.CC2=O.C37=O.N356.N24.C48 |
Cc1cc(C(=O)Nc2ccc(-c3cc[nH]n3)cc2)c(C)n1C1CC1 | 850494 | [C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][C][=C][Ring1][O][=C][Branch1][C][C][N][Ring2][Ring1][Ring2][C][C][C][Ring1][Ring1] | Cc1cc6c(C)n17.c15ccc8cc1.c18cc[nH]n1.C46=O.C17CC1.N45 |
COCC(C)OC(=O)C1CCN(c2ccc(C)c(C)c2)C1=O | 1058721 | [C][O][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][Ring1][=N][=O] | c17ccc(C)c(C)c1.C16CCN7C1=O.C4C5C.C36=O.CO4.O35 |
Cc1cccc(C(=O)N2CC(=O)Nc3ccccc32)c1C | 783741 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=C][Ring2][Ring1][Ring1][C] | N14CC(=O)Nc2ccccc21.Cc1cccc5c1C.C45=O |
Cc1[nH]nc(-c2ccccc2)c1NC(=O)c1ccco1 | 455082 | [C][C][NH1][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | Cc1[nH]nc6c14.c16ccccc1.c15ccco1.C35=O.N34 |
CCOc1ccc(F)c(C(=O)N(CC)CC(=O)NC(C)(C)C)c1F | 1345887 | [C][C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring2][F] | c15ccc(F)c9c1F.C7C3=O.C8(C)(C)C.C29=O.N267.CC4.O45.C6C.N38 |
Cc1nc(CN(C)C(=O)Nc2c(C)cccc2C)cs1 | 688268 | [C][C][=N][C][Branch2][Ring1][#Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][=C][S][Ring2][Ring1][Ring1] | c16c(C)cccc1C.Cc1nc7cs1.N35C.C34=O.C57.N46 |
O=C(Cc1c[nH]c2ccccc12)Nc1ccc(-n2ccnc2)nc1 | 377954 | [O][=C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][=C][Ring1][O] | c15c[nH]c2ccccc12.c14ccc6nc1.n16ccnc1.O=C3C5.N34 |
COC(=O)c1c(Br)cc(Br)c(N)c1C | 1214100 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][Br][C][=C][Branch1][C][Br][C][Branch1][C][N][=C][Ring1][=Branch2][C] | c13c(Br)cc(Br)c(N)c1C.C23=O.CO2 |
O=C(NCc1nnc2ccccn12)c1scnc1C1CC1 | 1339059 | [O][=C][Branch1][S][N][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1] | c16nnc2ccccn12.c15scnc17.O=C35.C17CC1.N34.C46 |
CC(C)n1cnnc1C1CCN(C(=O)c2n[nH]c3c2CCCC3)CC1 | 1574573 | [C][C][Branch1][C][C][N][C][=N][N][=C][Ring1][Branch1][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][C][Ring1][P] | c15n[nH]c2c1CCCC2.C17CCN4CC1.n16cnnc17.CC6C.C45=O |
CCN1C(=O)C(C)(C(=O)Nc2ccccn2)Sc2ccccc21 | 1645047 | [C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | CCN1C(=O)C5(C)Sc2ccccc21.c14ccccn1.C35=O.N34 |
CCNC(=O)CN(CC)C(=O)Cc1csc(C(C)C)n1 | 577641 | [C][C][N][C][=Branch1][C][=O][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][Branch2] | c17csc8n1.C2(=O)C5.C3(=O)C7.N356.C8(C)C.CC4.N24.C6C |
C#CCN1CCN(Cc2noc(-c3ccc(OC)cc3)n2)CC1 | 1367358 | [C][#C][C][N][C][C][N][Branch2][Ring1][#Branch1][C][C][=N][O][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=N][Ring1][=N][C][C][Ring2][Ring1][Ring2] | N15CCN6CC1.c18ccc4cc1.c17noc8n1.C#CC5.C67.O4C |
CCN(Cc1ccccc1Cl)C(=O)CSc1nc(C)n[nH]1 | 1085660 | [C][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=N][NH1][Ring1][=Branch1] | c16ccccc1Cl.c17nc(C)n[nH]1.C2(=O)C5.N234.CC3.C46.S57 |
CN(C)c1ccc(Cl)cc1NC(=O)CCNC(=O)C(C)(C)C | 942922 | [C][N][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C] | c15ccc(Cl)cc16.C3(=O)C(C)(C)C.C2(=O)CC4.CN5C.N26.N34 |
O=C(Nc1nccs1)N1CCN(CC(F)F)CC1 | 796053 | [O][=C][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][N][C][C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][C][Ring1][#Branch2] | N13CCN4CC1.c15nccs1.C4C(F)F.O=C23.N25 |
Nc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)nn1 | 721874 | [N][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][=N][Ring2][Ring1][Ring1] | c15ccc2c(c1)OCCO2.Nc1ccc6nn1.C46=O.N45 |
CNC(=O)NC(C)(C)C(=O)NCC(=O)Nc1nccs1 | 695938 | [C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1] | C6(C)(C)C4=O.c18nccs1.C7C5=O.C23=O.CN2.N36.N47.N58 |
CC(C)NC(=O)N(Cc1ccccc1OS(C)(=O)=O)CC1CC1 | 1520217 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][C][C][Ring1][Ring1] | c19ccccc14.O4S(C)(=O)=O.CC5C.C23=O.N367.C18CC1.N25.C69.C78 |
CCOc1cc(Cl)ccc1NC(=O)NCc1ncoc1C | 1435980 | [C][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][N][=C][O][C][=Ring1][Branch1][C] | c15cc(Cl)ccc17.c18ncoc1C.C23=O.CC4.O45.N27.N36.C68 |
Cc1cc(=O)cc(C2CCCN2c2cnccn2)[nH]1 | 1698899 | [C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][S][C][C][C][C][N][Ring1][Branch1][C][=C][N][=C][C][=N][Ring1][=Branch1][NH1][Ring2][Ring1][C] | Cc1cc(=O)cc4[nH]1.C14CCCN13.c13cnccn1 |
CC(=O)Nc1ccc(-c2csc(C(N)c3ccccc3C)n2)cc1 | 1620059 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][S][C][Branch1][=C][C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c15ccc8cc1.c17ccccc1C.c18csc6n1.CC4=O.C67N.N45 |
COc1ccccc1C(C)CC(=O)Oc1ccc2ccc(=O)oc2c1 | 1085290 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][O] | c15ccc2ccc(=O)oc2c1.c14ccccc16.C6(C)CC3=O.CO4.O35 |
O=C(NC1CCOc2ccccc21)c1ccc(-n2cncn2)cc1 | 271069 | [O][=C][Branch1][S][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O] | N3C1CCOc2ccccc21.c14ccc5cc1.n15cncn1.O=C34 |
COc1ccc(S(=O)(=O)N2CCCCC2)c(Cl)c1Cl | 31363 | [C][O][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][S][Cl] | c13ccc(S4(=O)=O)c(Cl)c1Cl.N14CCCCC1.CO3 |
CC(O)c1cc(F)ccc1N(C)Cc1ccccn1 | 482711 | [C][C][Branch1][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c15cc(F)ccc13.c14ccccn1.CC5O.N23C.C24 |
OCCc1nc2ccc(F)c(F)c2n1-c1cccc(F)c1 | 1881443 | [O][C][C][C][=N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][Ring1][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c13nc2ccc(F)c(F)c2n14.c14cccc(F)c1.OCC3 |
c1ccc(-n2nc(C3CC3)nc2C2COc3ccccc3O2)nc1 | 879221 | [C][=C][C][=C][Branch2][Ring1][=N][N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][Ring1][Branch2][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][N][=C][Ring2][Ring1][Branch2] | C15COc2ccccc2O1.n14nc6nc15.c1ccc4nc1.C16CC1 |
COc1ccc(OCC(=O)NC(C)(C)CO)cc1 | 458178 | [C][O][C][=C][C][=C][Branch1][P][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][O][C][=C][Ring1][S] | c14ccc5cc1.C6(C)(C)CO.C3C2=O.CO4.O35.N26 |
Cn1c(C(=O)NCc2cccs2)cc2sccc21 | 126855 | [C][N][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][=C][C][S][C][=C][C][=Ring1][Branch1][Ring1][P] | Cn1c5cc2sccc21.c16cccs1.C35=O.N34.C46 |
CCC(CC)n1nc(C)cc1NC(=O)c1c(C)cc(C)n(CC)c1=O | 753057 | [C][C][C][Branch1][Ring1][C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][N][Branch1][Ring1][C][C][C][Ring1][#Branch2][=O] | c14c(C)cc(C)n6c1=O.n15nc(C)cc13.CCC5CC.C24=O.N23.C6C |
COC(=O)c1ccc(CSc2nc3ncccc3[nH]2)cc1 | 56349 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][C][S][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring1][P] | c18nc2ncccc2[nH]1.c16ccc7cc1.C46=O.CO4.C57.S58 |
CCOc1ccccc1OCC(=O)Nc1nnc(C(C)C)s1 | 1761682 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][S][Ring1][Branch2] | c15ccccc16.c17nnc8s1.C4C2=O.C8(C)C.CC3.O35.O46.N27 |
CCCOC(=O)C(CC)n1cc(CO)c2ccccc21 | 1138533 | [C][C][C][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][N][C][=C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | n15cc6c2ccccc21.C3(=O)C5CC.CCC4.O34.C6O |
COc1ccc2c(c1)OCCCC2(C#N)N1CCCC1 | 848216 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][C][Ring1][Branch2][Branch1][Ring1][C][#N][N][C][C][C][C][Ring1][Branch1] | c13ccc2c(c1)OCCCC24C#N.N14CCCC1.CO3 |
COC(=O)Cc1ccc(NC(=O)C2CCOC2)cc1 | 683616 | [C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][O][C][Ring1][Branch1][C][=C][Ring1][=C] | c17ccc5cc1.C16CCOC1.C3(=O)C7.C46=O.CO3.N45 |
COc1cc2ncn(-c3cccc(C(F)(F)F)c3)c2cc1OC | 1881169 | [C][O][C][=C][C][N][=C][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C] | c14cc2ncn7c2cc15.c17cccc6c1.C6(F)(F)F.CO4.O5C |
Cc1csc(COc2ccc(-n3cccn3)cc2)n1 | 1312605 | [C][C][=C][S][C][Branch2][Ring1][Ring2][C][O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][=N][Ring2][Ring1][C] | c15ccc7cc1.Cc1csc6n1.n17cccn1.C46.O45 |
O=C(Nc1ccnn1C1CCCC1)C1CCOCC1 | 1676579 | [O][=C][Branch1][S][N][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][C][C][C][O][C][C][Ring1][=Branch1] | c13ccnn15.C14CCOCC1.C15CCCC1.O=C24.N23 |
CCN(CC)C(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1 | 821353 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=C] | c18cc9cc%10c1.N467.C45=O.C29=O.C3%10=O.CC6.C7C.N58.O2C.O3C |
CC1CN(C(=O)CCc2nc(-c3ccccc3)no2)C(C)CO1 | 608813 | [C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][Branch1][C][C][C][O][Ring2][Ring1][=Branch1] | CC1CN4C(C)CO1.c15nc6no1.c16ccccc1.C4(=O)CC5 |
O=C(CC(c1ccccc1)c1ccc(F)cc1)NCc1ncn[nH]1 | 756634 | [O][=C][Branch2][Ring1][Branch2][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][=N][C][=N][NH1][Ring1][Branch1] | c16ccc(F)cc1.O=C2CC56.c15ccccc1.c14ncn[nH]1.N23.C34 |
CC(C)CCOc1ccc(N(C)S(C)(=O)=O)cc1 | 1560812 | [C][C][Branch1][C][C][C][C][O][C][=C][C][=C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][N] | c13ccc5cc1.CC(C)CC2.S4(C)(=O)=O.N45C.O23 |
O=C(NCC1(COc2cnccn2)CC(O)C(O)C1)C1CC1 | 1520403 | [O][=C][Branch2][Ring1][N][N][C][C][Branch1][O][C][O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#C][C][C][C][Ring1][Ring1] | C189CC(O)C(O)C1.c15cnccn1.O=C37.C17CC1.N36.C68.C49.O45 |
O=C(CCc1ccsc1)NCCOc1ccccc1 | 1676332 | [O][=C][Branch1][#Branch2][C][C][C][C][=C][S][C][=Ring1][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccccc1.O=C2CC6.c16ccsc1.C5C3.N25.O34 |
CCOC1CC2(CCN(C(=O)Cc3ccccn3)CC2)C1 | 1507464 | [C][C][O][C][C][C][Branch2][Ring1][#Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][#C][C][Ring2][Ring1][C] | C16CC2(CCN4CC2)C1.c17ccccn1.C4(=O)C7.CC5.O56 |
CCc1ccc(S(=O)(=O)Nc2ccnn2C(C)(C)C)cc1 | 1552500 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1] | c16ccc(S3(=O)=O)cc1.c14ccnn15.C5(C)(C)C.CC6.N34 |
CNC(=O)c1[nH]cnc1-n1nc(C(C)(C)C)cc1C(F)(F)F | 176130 | [C][N][C][=Branch1][C][=O][C][NH1][C][=N][C][=Ring1][Branch1][N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][Branch1][C][F][Branch1][C][F][F] | n16nc4cc15.c13[nH]cnc16.C4(C)(C)C.C5(F)(F)F.C23=O.CN2 |
Cc1csc(CCCCNC(=O)c2c[nH]c3cccc(F)c23)n1 | 1390816 | [C][C][=C][S][C][Branch2][Ring1][#Branch2][C][C][C][C][N][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch2][Ring1][#Branch1][=N][Ring2][Ring1][=Branch1] | c16c[nH]c2cccc(F)c12.Cc1csc7n1.C7CCC5.C46=O.N45 |
CC(C#N)Sc1nccn1-c1cccc(Cl)c1 | 380511 | [C][C][Branch1][Ring1][C][#N][S][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c13cccc(Cl)c1.c14nccn13.CC2C#N.S24 |
COc1cc(N)cnc1Nc1cc(F)ccc1F | 1136948 | [C][O][C][=C][C][Branch1][C][N][=C][N][=C][Ring1][#Branch1][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | c12cc(N)cnc13.c14cc(F)ccc1F.CO2.N34 |
CC(CC#N)N(C)C(=O)c1ccnc(OC2CCC2)c1 | 1908725 | [C][C][Branch1][Ring2][C][C][#N][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O] | c17ccnc4c1.CC6CC#N.C15CCC1.N36C.C37=O.O45 |
O=C(Cn1cnc2ccccc21)N1CCC(Oc2cccnc2)CC1 | 1739934 | [O][=C][Branch1][#C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=N] | n16cnc2ccccc21.N13CCC4CC1.c15cccnc1.O=C3C6.O45 |
CCN(CC)C(=O)c1ccccc1NC(=O)C1CCCO1 | 778032 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1] | c18ccccc16.C17CCCO1.N245.C28=O.C37=O.CC4.C5C.N36 |
Cc1ccc(CCC(=O)Nc2c[nH]c(=O)[nH]c2=O)cc1 | 330317 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][Ring1] | c14c[nH]c(=O)[nH]c1=O.Cc1ccc5cc1.C5CC3=O.N34 |
CC(O)c1nc2ccc(F)cc2n1Cc1ccccc1 | 1707587 | [C][C][Branch1][C][O][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14nc2ccc(F)cc2n13.c15ccccc1.CC4O.C35 |
COc1cc(CN2CCCC(c3[nH]ncc3C)C2)cc(OC)c1OC | 273290 | [C][O][C][=C][C][Branch2][Ring1][Ring2][C][N][C][C][C][C][Branch1][=Branch2][C][NH1][N][=C][C][=Ring1][Branch1][C][C][Ring1][N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1][O][C] | c14cc8cc5c16.N17CCCC9C1.c19[nH]ncc1C.CO4.C78.O5C.O6C |
CC1CCCC(N(C)C(=O)c2cc(Br)cn2C)C1 | 570624 | [C][C][C][C][C][C][Branch2][Ring1][Ring2][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][N][Ring1][=Branch1][C][C][Ring1][P] | CC1CCCC4C1.c15cc(Br)cn1C.N34C.C35=O |
COc1cc(NCc2ccc3c(c2)CCO3)ccc1NC(C)=O | 1223985 | [C][O][C][=C][C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][=C][C][=C][Ring1][P][N][C][Branch1][C][C][=O] | c19ccc2c(c1)CCO2.c15cc7ccc18.C4(C)=O.CO5.N67.C69.N48 |
COC(=O)C1=C(C)C(c2nc(N3CCOCC3)sc2C)=NC1C | 514186 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring1][C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][S][C][=Ring1][O][C][=N][C][Ring2][Ring1][C][C] | C4(=O)C1=C(C)C(c2nc5sc2C)=NC1C.N15CCOCC1.CO4 |
CCCN1CN(c2ccc(F)cc2)c2nc(C)c(C)c(=O)n2C1 | 1035486 | [C][C][C][N][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][C][Branch1][C][C][=C][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][Ring2][Ring1][Ring2] | N13CN4c2nc(C)c(C)c(=O)n2C1.c14ccc(F)cc1.CCC3 |
CCN(CC)C(=O)C(NC(=O)Nc1cc(C)nn1C)c1ccccc1 | 779404 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18cc(C)nn1C.c19ccccc1.C2(=O)C79.N256.C34=O.CC5.C6C.N37.N48 |
CC(C)C(NC(=O)COc1ccc(CO)cc1)c1ccccc1 | 1187824 | [C][C][Branch1][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccc7cc1.c16ccccc1.CC(C)C56.C2(=O)C3.N25.O34.C7O |
Cc1ccc(Cn2nc(C(=O)NC(C)C)ccc2=O)cc1 | 217475 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][N][=C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][C][Ring1][N][=O][C][=C][Ring2][Ring1][Ring2] | n16nc5ccc1=O.Cc1ccc7cc1.C35=O.C4(C)C.C67.N34 |
CC(C)(CNC(=O)c1ccc(-n2cncn2)cc1)c1ccncc1 | 1414159 | [C][C][Branch1][C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][=C][C][=N][C][=C][Ring1][=Branch1] | c15ccc7cc1.c16ccncc1.CC6(C)C4.n17cncn1.C35=O.N34 |
N#Cc1ccccc1NC(=O)c1ccc(=O)n(-c2ccccc2)n1 | 1709524 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][=N] | N#Cc1ccccc14.c15ccc(=O)n6n1.c16ccccc1.C35=O.N34 |
CN(C)c1ccc(C(=O)Nc2cc(N3CCCCC3)ncn2)cc1 | 1148612 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][C][=N][Ring1][N][C][=C][Ring2][Ring1][Branch1] | c17ccc8cc1.c15cc6ncn1.N16CCCCC1.CN7C.C48=O.N45 |
O=C(NCCSc1ccccc1)C(c1ccccc1)n1cnnn1 | 1227909 | [O][=C][Branch1][=N][N][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=N][Ring1][Branch1] | c17ccccc1.c16ccccc1.O=C2C56.n15cnnn1.C3C4.N23.S47 |
O=C(NCc1ccccc1-c1ccsc1)c1cc2c(cn1)OCC2 | 1503642 | [O][=C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][S][C][=Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][O][C][C][Ring1][#Branch1] | c15cc2c(cn1)OCC2.c16ccccc17.c17ccsc1.O=C35.N34.C46 |
CCOC(=O)CC(C)CNC(=O)Nc1ccc(Br)cc1 | 1359983 | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | C2(=O)CC(C)C6.c17ccc(Br)cc1.C34=O.CC5.O25.N36.N47 |
Cc1nc(CNC(=O)C2COc3ccccc3C2)sc1C | 1083244 | [C][C][N][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][S][C][=Ring2][Ring1][Ring1][C] | C16COc2ccccc2C1.Cc1nc7sc1C.C46=O.C57.N45 |
COc1ccc(C(C)C)cc1C(O)C(=O)NC1CC1 | 1115956 | [C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] | c13ccc5cc16.C6(O)C2=O.C5(C)C.C14CC1.CO3.N24 |
CCN(Cc1ccoc1)C(=O)N1C(C)CCCC1C | 1429815 | [C][C][N][Branch1][=Branch2][C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][C] | N13C(C)CCCC1C.c16ccoc1.N245.C23=O.CC4.C56 |
CCc1cccc(NC(=O)Cn2c(=O)[nH]c3ccccc32)c1 | 1205896 | [C][C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][Ring2] | n16c(=O)[nH]c2ccccc21.c17cccc5c1.C4(=O)C6.CC7.N45 |
CC(Oc1ccc(Cl)cc1C(N)=O)C(=O)N(C(C)C)C(C)C | 276504 | [C][C][Branch2][Ring1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C] | c14ccc(Cl)cc17.CC3C2=O.C7(N)=O.N256.C5(C)C.C6(C)C.O34 |
Cc1ccc(C(=O)N(C)Cc2nccn2CC(F)(F)F)c(C)c1 | 791355 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][=C][N][Ring1][Branch1][C][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc5c(C)c1.c17nccn16.C6C(F)(F)F.C35=O.N34C.C47 |
CC(=O)c1ccc(Sc2nnnn2C)c(F)c1 | 1619808 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][S][C][=N][N][=N][N][Ring1][Branch1][C][C][Branch1][C][F][=C][Ring1][=C] | c13ccc5c(F)c1.c14nnnn1C.CC3=O.S45 |
Cc1sc2ncnc(Oc3cccc(S(C)(=O)=O)c3)c2c1C | 1000244 | [C][C][S][C][=N][C][=N][C][Branch2][Ring1][Ring2][O][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2][=C][Ring1][P][C][=Ring2][Ring1][Ring2][C] | Cc1sc2ncnc4c2c1C.c15cccc(S(C)(=O)=O)c1.O45 |
CCCNC(=O)c1ccccc1S(=O)(=O)CC | 429514 | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C] | c14ccccc1S(=O)(=O)CC.CCC3.C24=O.N23 |
CCc1nn(-c2nc(C)cs2)c2c1C(=O)CCC2 | 1258033 | [C][C][C][=N][N][Branch1][O][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][=C][Ring1][O][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1] | c13nn4c2c1C(=O)CCC2.c14nc(C)cs1.CC3 |
COc1ccccc1CNC(=O)COc1nncc2ccccc12 | 812575 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][O][C][=N][N][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c15nncc2ccccc12.c16ccccc18.C3(=O)C4.CO6.C78.N37.O45 |
O=C(Nc1ccc(-n2cncn2)cc1)c1cc2c(F)cccc2s1 | 1801288 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2] | c15cc2c(F)cccc2s1.c14ccc6cc1.n16cncn1.O=C35.N34 |
CCOC(=O)c1ccccc1NC(=O)c1sc(C)nc1C | 172027 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C] | c17ccccc15.c16sc(C)nc1C.C27=O.C36=O.CC4.O24.N35 |
Cn1c(-c2ccccn2)nn(CCNC(=O)NC(C)(C)C)c1=O | 506681 | [C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][N][Branch1][P][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][Branch1][=O] | Cn1c8nn7c1=O.c18ccccn1.C6(C)(C)C.C7C5.C34=O.N35.N46 |
CN(CC(C)(CO)CO)C(=O)c1scnc1C1CC1 | 1486622 | [C][N][Branch1][N][C][C][Branch1][C][C][Branch1][Ring1][C][O][C][O][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1] | C3C(C)(CO)CO.c14scnc15.CN23.C24=O.C15CC1 |
CN(Cc1nnc2n1CCC2)C(=O)c1cccnc1 | 576028 | [C][N][Branch1][=C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1] | c16nnc2n1CCC2.c15cccnc1.CN34.C35=O.C46 |
CCC(=O)N1CCCCC1C(=O)N1CCCC2CCCCC21 | 1847640 | [C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][Ring1][#Branch2] | N14CCCC2CCCCC21.N13CCCCC15.CCC3=O.C45=O |
O=C(Cc1ccc[nH]1)NCc1ccc(OC2CCCC2)nc1 | 1375459 | [O][=C][Branch1][=Branch2][C][C][=C][C][=C][NH1][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][N][=C][Ring1][N] | c18ccc4nc1.c17ccc[nH]1.C15CCCC1.O=C3C7.N36.C68.O45 |
COC(=O)CN(Cc1cnn(C)c1)S(=O)(=O)c1ccc(C)s1 | 1864605 | [C][O][C][=Branch1][C][=O][C][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1] | S5(=O)(=O)c1ccc(C)s1.c16cnn(C)c1.C2(=O)C3.N345.CO2.C46 |
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