SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COc1ccc(C(=O)Nc2cc(=O)oc3ccccc23)cc1OC | 336187 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][O][C] | c17cc(=O)oc2ccccc12.c15ccc8cc16.C48=O.CO5.N47.O6C |
Cc1ccc(-n2c(SCC#N)nnc2-c2ccccn2)c(C)c1 | 1832285 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][Branch1][Branch1][S][C][C][#N][=N][N][=C][Ring1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc4c(C)c1.n14c5nnc16.c16ccccn1.C3C#N.S35 |
O=C(c1ccoc1)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 | 385334 | [O][=C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][Ring1][P] | c16cc2ccccc2[nH]1.N14CCN5CC1.c17ccoc1.O=C47.C56=O |
CC(=O)N1CC(C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1 | 964885 | [C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=N][C][Ring2][Ring1][Ring1] | N15CCN6CC1.c16cccc(Cl)c1.N14CC7C1.CC4=O.C57=O |
CCOc1ccc(CNC(=O)N2CCC(CC(N)=O)CC2)cc1F | 991787 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2][F] | c16ccc9cc1F.N14CCC8CC1.C8C(N)=O.C34=O.CC5.O56.C79.N37 |
C#CCNC(=O)NCc1ccc(CN2CC(C)OC(C)C2)cc1 | 1655706 | [C][#C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][S][C][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring1][#C] | N17CC(C)OC(C)C1.c18ccc9cc1.C#CC5.C34=O.N35.N46.C68.C79 |
COc1ccc(CN(C(=O)Nc2ccncc2)C(C)C2CC2)cc1 | 771739 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch1] | c15ccc%10cc1.c18ccncc1.N367.C34=O.C79C.C19CC1.CO5.C6%10.N48 |
COc1cccc(C(N)=O)c1OCC(=O)Nc1ccc(F)c(F)c1 | 1687644 | [C][O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c14cccc7c15.c16ccc(F)c(F)c1.C3C2=O.C7(N)=O.CO4.O35.N26 |
O=C(Nc1ccc(-n2cncn2)cc1)C1CC=CC1 | 1165601 | [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][C][Ring1][Branch1] | c14ccc6cc1.n16cncn1.C15CC=CC1.O=C35.N34 |
CCOc1ccccc1NC(=O)CC1Oc2ccccc2NC1=O | 525039 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][#Branch2][=O] | C17Oc2ccccc2NC1=O.c15ccccc16.C3(=O)C7.CC4.O45.N36 |
CCC(C)NC(=O)C(C)NCc1ccc(C)c(F)c1 | 1054751 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2] | c16ccc(C)c(F)c1.C2(=O)C4C.CCC3C.N23.N45.C56 |
Cc1noc(CCCC(=O)Nc2cnn(-c3ccccc3F)c2)n1 | 1306745 | [C][C][=N][O][C][Branch2][Ring1][O][C][C][C][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Ring1][N][=N][Ring2][Ring1][#Branch1] | c17ccccc1F.Cc1noc6n1.C6CCC4=O.c15cnn7c1.N45 |
CCOC(=O)c1c(C)nn(-c2nc(C)cc(C)n2)c1NC(=O)C(C)C | 206097 | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][#C][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][=Ring1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][C] | c17c(C)nn8c16.c18nc(C)cc(C)n1.C4(=O)C(C)C.C37=O.CC5.O35.N46 |
CN(Cc1ccccc1N1CCOCC1)C(=O)c1ccoc1 | 210067 | [C][N][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1] | c16ccccc14.N14CCOCC1.c15ccoc1.CN23.C25=O.C36 |
CCn1c(CNCc2ccnc(-n3cccn3)c2)nc2ccccc21 | 1712575 | [C][C][N][C][Branch2][Ring1][Branch1][C][N][C][C][=C][C][=N][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | n16c7nc2ccccc21.c18ccnc9c1.n19cccn1.CC6.C47.N45.C58 |
CC(O)CN1CCN(CCOc2cccc3ccccc23)CC1 | 958648 | [C][C][Branch1][C][O][C][N][C][C][N][Branch2][Ring1][C][C][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1] | c15cccc2ccccc12.N16CCN7CC1.CC(O)C6.C7C4.O45 |
CCNC(=O)N(Cc1cnc2ccccn12)c1ccccc1 | 1524649 | [C][C][N][C][=Branch1][C][=O][N][Branch1][#C][C][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18cnc2ccccn12.c17ccccc1.C34=O.N467.CC5.N35.C68 |
Cc1n[nH]cc1CNS(=O)(=O)c1cc(Cl)ccc1Cl | 499706 | [C][C][=N][NH1][C][=C][Ring1][Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl] | S3(=O)(=O)c1cc(Cl)ccc1Cl.Cc1n[nH]cc14.C24.N23 |
Cn1ccc(C(=O)NCc2cccc(-c3ccccc3)c2)cc1=O | 1553784 | [C][N][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][=C][C][Ring2][Ring1][=Branch1][=O] | Cn1ccc6cc1=O.c17cccc8c1.c18ccccc1.C46=O.N45.C57 |
CCC(Nc1cccc(C(C)=O)c1)C(=O)Nc1cc(C)on1 | 1610644 | [C][C][C][Branch1][P][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1] | c15cccc6c1.CCC3C2=O.c14cc(C)on1.C6(C)=O.N35.N24 |
Cc1nc(-c2ccccn2)sc1C(=O)N1CCc2sccc2C1 | 210223 | [C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][S][C][=Ring1][O][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2] | N13CCc2sccc2C1.Cc1nc5sc14.c15ccccn1.C34=O |
CN1CCN(C(=O)C2CCN(c3ccccc3F)CC2)CC1 | 332248 | [C][N][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N][C][C][Ring2][Ring1][Branch1] | CN1CCN4CC1.C16CCN5CC1.c15ccccc1F.C46=O |
CNC(=O)C1(NC(=O)c2cc(Br)c[nH]2)CCCCC1 | 680335 | [C][N][C][=Branch1][C][=O][C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][NH1][Ring1][=Branch1][C][C][C][C][C][Ring1][#C] | C157CCCCC1.c16cc(Br)c[nH]1.C37=O.C46=O.CN3.N45 |
CC(=O)c1ccc(NC(=O)N2CCCC(Cn3cncn3)C2)cc1 | 1485211 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][Ring1][N][C][=C][Ring2][Ring1][Branch1] | c17ccc6cc1.N15CCCC9C1.n18cncn1.CC7=O.C45=O.N46.C89 |
CCOC(=O)CC(C)CNC(=O)c1cncc(Br)c1 | 1351495 | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | C2(=O)CC(C)C5.c16cncc(Br)c1.C36=O.CC4.O24.N35 |
Cc1cn2c3c(=O)n(CC(N)=O)c(=O)n(C)c3nc2n1CC(C)C | 185938 | [C][C][=C][N][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][=N][N][=C][Ring1][S][N][Ring2][Ring1][Ring1][C][C][Branch1][C][C][C] | Cc1cn2c3c(=O)n4c(=O)n(C)c3nc2n15.C4C(N)=O.C5C(C)C |
Cc1csc(NC(=O)Cn2nc(-n3cccn3)ccc2=O)n1 | 1866567 | [C][C][=C][S][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][C][Ring1][O][=O][=N][Ring2][Ring1][Branch1] | n16nc7ccc1=O.Cc1csc5n1.n17cccn1.C4(=O)C6.N45 |
COc1ccc(C)cc1-n1nc(C(C)=O)c(=O)cc1C | 1242041 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][N][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=Branch1][C][=O][C][=C][Ring1][#Branch2][C] | n14nc3c(=O)cc1C.c12ccc(C)cc14.C3(C)=O.CO2 |
CS(=O)(=O)c1ccc(OCCNC(=O)N2CCCC(O)C2)cc1 | 1015398 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1] | CS(=O)(=O)c1ccc6cc1.N14CCCC(O)C1.C5C7.C34=O.O56.N37 |
COCCN(C)c1ncnc2c1oc1ccccc12 | 654772 | [C][O][C][C][N][Branch1][C][C][C][=N][C][=N][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | c15ncnc2c1oc1ccccc12.C3C4.N45C.CO3 |
O=C(C1CCOC2CCN(c3ccncn3)CC21)N1CCCC1 | 1494101 | [O][=C][Branch2][Ring1][=Branch2][C][C][C][O][C][C][C][N][Branch1][=Branch2][C][=C][C][=N][C][=N][Ring1][=Branch1][C][C][Ring1][N][Ring1][S][N][C][C][C][C][Ring1][Branch1] | C16CCOC2CCN5CC12.c15ccncn1.N14CCCC1.O=C46 |
COc1ccc(C(=O)C(C)Sc2nnnn2C2CCCC2)cc1 | 242246 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1] | c13ccc5cc1.c17nnnn16.C5(=O)C4C.C16CCCC1.CO3.S47 |
Nc1ccc(CN2CCCc3ccccc32)cc1N | 807353 | [N][C][=C][C][=C][Branch1][S][C][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring1][P][N] | N14CCCc2ccccc21.Nc1ccc5cc1N.C45 |
c1ccc(OCCOn2nnc3ccccc32)cc1 | 1044362 | [C][=C][C][=C][Branch2][Ring1][C][O][C][C][O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1] | O5n1nnc2ccccc21.c1ccc6cc1.C4C5.O46 |
COc1ccc(Cc2nc(C)c(C(C)=O)o2)cc1C | 1161740 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][O][Ring1][=Branch2][C][=C][Ring1][S][C] | c13ccc6cc1C.c15nc(C)c4o1.C4(C)=O.CO3.C56 |
Cc1ccc(-c2c(C)sc3ncn(CC#N)c(=O)c23)cc1C | 422627 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=C][Branch1][C][C][S][C][N][=C][N][Branch1][Ring2][C][C][#N][C][=Branch1][C][=O][C][Ring1][=C][=Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2][C] | c15c(C)sc2ncn4c(=O)c12.Cc1ccc5cc1C.C4C#N |
CCCN1CCN(C(=O)OC(C)(C)C)C(C)(C)C1=O | 1475958 | [C][C][C][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][#C][=O] | N15CCN3C(C)(C)C1=O.C4(C)(C)C.CCC5.C23=O.O24 |
Cc1ccc(NC(=O)C2CC(=O)N(c3ccccc3)C2)c(C)c1 | 1762580 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc5c(C)c1.C16CC(=O)N7C1.c17ccccc1.C46=O.N45 |
CCC(=O)Nc1ccc(O)c(C(=O)NCCc2csc(C)n2)c1 | 742287 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][C] | c16ccc(O)c7c1.c18csc(C)n1.CCC3=O.C47=O.C5C8.N36.N45 |
CC1CN(CC(=O)Nc2sccc2C(N)=O)CC(C)O1 | 250802 | [C][C][C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][S][C][=C][C][=Ring1][Branch1][C][Branch1][C][N][=O][C][C][Branch1][C][C][O][Ring2][Ring1][Ring1] | CC1CN4CC(C)O1.c15sccc16.C4C3=O.C6(N)=O.N35 |
CCCN(CCC)C(=O)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1 | 1621787 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][=C] | c17ccc(F)c(Cl)c1.C16CC(=O)N7C1.CCC4.N345.C5CC.C36=O |
CCOc1ccc(C)cc1-c1cn2cc(N)cc(OC)c2n1 | 1137033 | [C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][N][C][=C][Branch1][C][N][C][=C][Branch1][Ring1][O][C][C][Ring1][=Branch2][=N][Ring1][N] | c16cn2cc(N)cc5c2n1.c14ccc(C)cc16.CC3.O34.O5C |
CCN(CC)C(=O)C(C)Sc1nc(-c2ccc(C)cc2)n[nH]1 | 981371 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][NH1][Ring1][N] | c18ccc(C)cc1.c17nc8n[nH]1.C3(=O)C6C.N345.CC4.C5C.S67 |
Cc1noc(CCC(=O)NC2(C(N)=O)CCCCC2)n1 | 1213391 | [C][C][=N][O][C][Branch2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][C][C][C][Ring1][=Branch2][=N][Ring2][Ring1][Ring1] | C145CCCCC1.Cc1noc6n1.C6CC3=O.C5(N)=O.N34 |
Nc1ccc(C(=O)NCc2n[nH]c(Cc3ccc(F)cc3F)n2)cc1 | 1255442 | [N][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][=N][NH1][C][Branch1][=C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=N][Ring1][=C][C][=C][Ring2][Ring1][Branch2] | c19ccc(F)cc1F.Nc1ccc6cc1.c17n[nH]c8n1.C46=O.N45.C57.C89 |
O=C1NCC2(CCCN(C(=O)c3ccccn3)C2)Oc2ccccc21 | 1794806 | [O][=C][N][C][C][Branch2][Ring1][=Branch1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2] | O=C1NCC2(CCCN4C2)Oc2ccccc21.c15ccccn1.C45=O |
CCC(O)CN1CCN(C(=O)C(C)Oc2ccccc2C#N)CC1 | 992027 | [C][C][C][Branch1][C][O][C][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][C][Ring2][Ring1][Ring1] | c15ccccc1C#N.N16CCN3CC1.CCC(O)C6.C3(=O)C4C.O45 |
O=C1CCCCC1Sc1n[nH]c(=O)n1CCc1ccccc1 | 387831 | [O][=C][C][C][C][C][C][Ring1][=Branch1][S][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C1CCCCC15.c14n[nH]c(=O)n12.c13ccccc1.C2C3.S45 |
Cc1nc(C)c(CCC(=O)NCc2cccc3ccccc23)c(=O)[nH]1 | 1070158 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring2][Ring1][Branch2] | c17cccc2ccccc12.Cc1nc(C)c6c(=O)[nH]1.C6CC4=O.N45.C57 |
COCCn1cc(CC(=O)N2CCC(C)CC2)c2cccnc21 | 868086 | [C][O][C][C][N][C][=C][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | n15cc6c2cccnc21.N13CCC(C)CC1.C6C3=O.C4C5.CO4 |
CC(NC(=O)c1ccc2ccccc2n1)c1nnc2ccccn12 | 650781 | [C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | c15ccc2ccccc2n1.c16nnc2ccccn12.CC46.C35=O.N34 |
Cc1cc(C)cc(OCCC(=O)N(C)Cc2ccoc2C)c1 | 759980 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Branch1][O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][O][C][=Ring1][Branch1][C][=C][Ring2][Ring1][Branch1] | Cc1cc5cc(C)c1.c17ccoc1C.C4CC3=O.N36C.O45.C67 |
O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccsc1 | 1042090 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=N][C][C][=C][S][C][=Ring1][Branch1] | c15ccc7cc1.N14CCOCC1.c16ccsc1.O=C36.N35.C47 |
CCC(=O)c1ccc(OC(=O)C(C)Oc2ccccc2C#N)cc1 | 407793 | [C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=C][Ring2][Ring1][Ring2] | c16ccccc1C#N.c17ccc5cc1.C3(=O)C4C.CCC7=O.O35.O46 |
CN(C)C(=O)CCOC(=O)Cc1ccc(F)c(F)c1 | 1315911 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c15ccc(F)c(F)c1.C3(=O)CC4.C2(=O)C5.CN3C.O24 |
Cc1cnc(NC(=O)c2cc3ccccc3n2C)s1 | 655074 | [C][C][=C][N][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][S][Ring2][Ring1][C] | c16cc2ccccc2n1C.Cc1cnc5s1.C46=O.N45 |
O=C(NCCNS(=O)(=O)N1CCCCCC1)c1cccnc1 | 429269 | [O][=C][Branch2][Ring1][Branch1][N][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | N4S(=O)(=O)N1CCCCCC1.c15cccnc1.O=C25.C3C4.N23 |
Cc1c(CCC(=O)NCC2(c3ccc(F)cc3F)CC2)cnn1C | 1390049 | [C][C][=C][Branch2][Ring1][N][C][C][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][=N][N][Ring2][Ring1][=Branch1][C] | c18ccc(F)cc1F.Cc1c7cnn1C.C7CC4=O.C168CC1.N45.C56 |
N#Cc1ccc(C(=O)N2CCC(CCN3CCOCC3)CC2)cc1 | 815755 | [N][#C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=C][C][=C][Ring2][Ring1][=Branch1] | N#Cc1ccc6cc1.N14CCC7CC1.N15CCOCC1.C46=O.C7C5 |
Cc1ccc(Cn2ccsc2=NC(=O)c2ccc(=O)n(C)n2)cc1 | 279140 | [C][C][=C][C][=C][Branch2][Ring1][N][C][N][C][=C][S][C][Ring1][Branch1][=N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][N][=Ring1][Branch2][C][=C][Ring2][Ring1][#Branch1] | n14ccsc1=NC3=O.c13ccc(=O)n(C)n1.Cc1ccc5cc1.C45 |
NC(=O)NCc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CC2)cc1 | 908353 | [N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | c19ccc7cc1.c1%10ccc(Cl)cc1.C18%10CC1.NC4=O.C58=O.N46.C69.N57 |
CCOc1cc(C)nc(N2CCN(C(=O)c3cnc[nH]3)CC2)n1 | 1863546 | [C][C][O][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][NH1][Ring1][Branch1][C][C][Ring1][=N][=N][Ring2][Ring1][Ring2] | c16cc(C)nc7n1.N17CCN4CC1.c18cnc[nH]1.C48=O.CC5.O56 |
CCn1cc(NCc2cc(OC)c(O)c(OC)c2)c(C)n1 | 329860 | [C][C][N][C][=C][Branch2][Ring1][=Branch1][N][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][O][C][Branch1][C][C][=N][Ring2][Ring1][Ring1] | c18cc3c(O)c4c1.n17cc6c(C)n1.CC7.N56.C58.O3C.O4C |
CCN(CC1CCCO1)C(=O)Cn1c(C)c(C)sc1=O | 777893 | [C][C][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][Branch1][C][C][S][C][Ring1][#Branch1][=O] | n15c(C)c(C)sc1=O.C16CCCO1.C2(=O)C5.N234.CC3.C46 |
CN(C)C(C(=O)NCc1ccc(C#N)cc1)c1cccc(F)c1 | 1922188 | [C][N][Branch1][C][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c16ccc(C#N)cc1.c15cccc(F)c1.C35C2=O.CN3C.N24.C46 |
CC(C)(C)OC(=O)N1CCCC(C(=O)N2CCNC(=O)C2(C)C)C1 | 891043 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][Branch1][C][C][C][C][Ring1][P] | N15CCNC(=O)C1(C)C.N14CCCC7C1.CC6(C)C.C34=O.C57=O.O36 |
CCN(CC)C(=O)c1ccccc1NC(=O)C(C)Oc1ccccc1 | 770323 | [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][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c19ccccc18.c15ccccc1.C3(=O)C4C.N267.C29=O.CC6.C7C.N38.O45 |
CCOCCOc1cc(C)ccc1CNC(=O)N1CCCC(O)C1 | 1730509 | [C][C][O][C][C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][C][Ring1][#Branch1] | c17cc(C)ccc19.N13CCCC(O)C1.C5C6.C23=O.CC4.O45.O67.C89.N28 |
CCCCSc1cc2c(cc1NC(C)=O)n(C)c(=O)n2C | 463808 | [C][C][C][C][S][C][=C][C][=C][Branch1][O][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=N][C] | c16cc2c(cc15)n(C)c(=O)n2C.CCCC4.C3(C)=O.S46.N35 |
Cc1ccccc1-n1cc(C(=O)N2CCCC2c2ccc[nH]2)cn1 | 901872 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][NH1][Ring1][Branch1][C][=N][Ring1][P] | Cc1ccccc15.n15cc4cn1.N13CCCC16.c16ccc[nH]1.C34=O |
CCC1(O)CCN(C(=O)c2ccc3nonc3c2)CC1O | 1874025 | [C][C][C][Branch1][C][O][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=N][O][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][C][C][Ring2][Ring1][C][O] | C16(O)CCN4CC1O.c15ccc2nonc2c1.C45=O.CC6 |
Cc1ccc(-n2c(=O)c(C#N)cc3c(=O)n4cccc(C)c4nc32)cc1 | 107971 | [C][C][=C][C][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][=C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Ring1][#Branch1][=N][C][=Ring1][N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2] | n15c(=O)c(C#N)cc2c(=O)n3cccc(C)c3nc21.Cc1ccc5cc1 |
CC(C)OCC(=O)NCCNC(=O)c1cccc(Br)c1 | 894111 | [C][C][Branch1][C][C][O][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c18cccc(Br)c1.C5C2=O.CC4C.C6C7.C38=O.O45.N26.N37 |
COc1ccc(CNC(=O)CNC(=O)c2ccc(F)cc2)cc1 | 191789 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1] | c15ccc9cc1.c18ccc(F)cc1.C3(=O)C7.C48=O.CO5.C69.N36.N47 |
OC(CNCc1csc(-c2ccsc2)n1)c1ccccc1F | 908171 | [O][C][Branch2][Ring1][Ring2][C][N][C][C][=C][S][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c16ccccc1F.c15csc7n1.c17ccsc1.OC6C3.N34.C45 |
Cn1cc(C(=O)CC2CCCN2c2ccc(Cl)c(C#N)n2)cn1 | 1932051 | [C][N][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][Ring1][C][#N][=N][Ring1][=Branch2][C][=N][Ring2][Ring1][=Branch1] | c13ccc(Cl)c(C#N)n1.Cn1cc4cn1.C15CCCN13.C4(=O)C5 |
CCCNS(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O | 84082 | [C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][C][Branch1][C][C][=O] | S5(=O)(=O)c1ccc2c(c1)CCCN23.CCC4.C3(C)=O.N45 |
COc1cc(OC)c(OC)cc1CNC(=O)C(C)(C)c1ccccc1 | 1868386 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13cc4c5cc17.C2(=O)C8(C)C.c18ccccc1.CO3.O4C.O5C.C67.N26 |
CC(CNC(=O)c1cccc(Cl)c1Cl)N1CCOCC1 | 619264 | [C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][N][C][C][O][C][C][Ring1][=Branch1] | c15cccc(Cl)c1Cl.N13CCOCC1.CC3C4.C25=O.N24 |
CCOC(=O)C1CCN(C(=O)Cc2ccccc2OC)CC1 | 7737 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][Ring1][P] | C17CCN4CC1.c18ccccc16.C4(=O)C8.C37=O.CC5.O35.O6C |
Cc1noc(C)c1CN(C)C(=O)NCCC(=O)N1CCCCC1 | 618813 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | Cc1noc(C)c17.N14CCCCC1.C6CC4=O.N25C.C23=O.C57.N36 |
O=C(Cc1cccc(Cl)c1)Nc1ccc2c(c1)CNCC2 | 928202 | [O][=C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][C][C][Ring1][#Branch1] | c14ccc2c(c1)CNCC2.c15cccc(Cl)c1.O=C3C5.N34 |
CCN(CC)C(=O)CNC(=O)c1ccc2nc(C)c(C)nc2c1 | 886748 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][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] | c18ccc2nc(C)c(C)nc2c1.C3(=O)C7.N356.C48=O.CC5.C6C.N47 |
CNC(=O)C1CN(C(=O)Cc2ccccc2)CCN1C(C)C | 1698705 | [C][N][C][=Branch1][C][=O][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring1][#C][C][Branch1][C][C][C] | C16CN4CCN15.c17ccccc1.C4(=O)C7.C36=O.C5(C)C.CN3 |
Cc1ccc(S(C)(=O)=O)cc1NC(=O)CC(C)C | 282022 | [C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C] | Cc1ccc(S(C)(=O)=O)cc13.C2(=O)CC(C)C.N23 |
Cc1cccc(NC(=O)Cn2cnc(-c3ccccc3)cc2=O)c1 | 259273 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring1][N][=O][=C][Ring2][Ring1][#Branch1] | n16cnc7cc1=O.Cc1cccc5c1.c17ccccc1.C4(=O)C6.N45 |
C#CCC(OC(=O)c1ccc2c(c1)CCN2C(C)=O)c1ccccn1 | 1876130 | [C][#C][C][C][Branch2][Ring1][#Branch2][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][Branch1][C][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1] | c16ccc2c(c1)CCN24.c17ccccn1.C#CCC57.C36=O.C4(C)=O.O35 |
Cn1c(SCc2cccnc2)nnc1-c1ccccc1F | 394883 | [C][N][C][Branch1][O][S][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][N][=C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | Cn1c5nnc16.c16ccccc1F.c14cccnc1.S35.C34 |
CCN(C)S(=O)(=O)c1cc(C#CCO)ccc1C | 492109 | [C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][Branch1][C][#C][C][O][=C][C][=C][Ring1][#Branch2][C] | S3(=O)(=O)c1cc(C#CCO)ccc1C.N23C.CC2 |
Cc1noc(C)c1CCC(=O)Nc1cnc2ccccc2c1 | 238613 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c14cnc2ccccc2c1.Cc1noc(C)c15.C5CC3=O.N34 |
Cc1ccc(NC(=O)Cn2ccc(C(F)(F)F)n2)cc1 | 171435 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1] | Cc1ccc4cc1.n15ccc6n1.C3(=O)C5.C6(F)(F)F.N34 |
CS(=O)(=O)NCCNC(=O)c1cnc(-c2ccccc2)nc1 | 881323 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N] | c17cnc8nc1.c18ccccc1.CS6(=O)=O.C4C5.C37=O.N46.N35 |
CC(C)(C)NC(=O)NCc1cccc(Oc2ccccn2)c1 | 1754201 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=N] | c19cccc6c1.c15ccccn1.CC7(C)C.C34=O.N37.N48.C89.O56 |
CC(C)CC(C)OCCC(=O)Nc1cccc(C#N)c1 | 316858 | [C][C][Branch1][C][C][C][C][Branch1][C][C][O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | c15cccc(C#N)c1.CC(C)CC3C.C4CC2=O.O34.N25 |
Cc1ccccc1CNC(=O)Nc1cc(F)ccc1F | 652891 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | c15cc(F)ccc1F.Cc1ccccc16.C23=O.C46.N24.N35 |
O=S(=O)(c1cc(Cl)ccc1Cl)N1CCCCC1 | 9575 | [O][=S][=Branch1][C][=O][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][N][C][C][C][C][C][Ring1][=Branch1] | O=S2(=O)c1cc(Cl)ccc1Cl.N12CCCCC1 |
COc1cc(OC)cc(OC(=O)C(C)N2CCc3ccccc3C2)c1 | 1369029 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][Branch2][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][Ring2][Ring1][#Branch1] | N18CCc2ccccc2C1.c15cc6cc7c1.C4(=O)C8C.CO5.O6C.O47 |
O=C(Nc1ccccc1F)C1CC(=O)N(c2ccc(F)cc2)C1 | 1760896 | [O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N] | c14ccccc1F.C15CC(=O)N6C1.c16ccc(F)cc1.O=C35.N34 |
CN(Cc1cccnc1)C(=O)C1CCCN(S(C)(=O)=O)C1 | 592058 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2] | C15CCCN4C1.c16cccnc1.S4(C)(=O)=O.CN23.C25=O.C36 |
c1cc(NCc2ccc(-n3ccnc3)cc2)cc(-c2nc[nH]n2)c1 | 1462896 | [C][=C][C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O][=C][C][Branch1][Branch2][C][N][=C][NH1][N][=Ring1][Branch1][=C][Ring2][Ring1][Branch2] | c1cc5cc8c1.c16ccc7cc1.n17ccnc1.c18nc[nH]n1.N45.C46 |
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