SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCNC(=O)c1ccc(NC(=O)N2CCCC2C2CCCC2)cc1 | 773072 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1] | c18ccc7cc1.N15CCCC19.C19CCCC1.C38=O.C45=O.CC6.N36.N47 |
O=C(COCc1cc(-c2ccc(F)cc2)on1)NC1CCCC1 | 339365 | [O][=C][Branch2][Ring1][Branch2][C][O][C][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][N][=Ring1][N][N][C][C][C][C][C][Ring1][Branch1] | c18ccc(F)cc1.c17cc8on1.C16CCCC1.O=C3C4.O45.C57.N36 |
COc1ccc(CCC(=O)N(C)Cc2cc(C)on2)cc1F | 635781 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][F] | c14ccc7cc1F.c16cc(C)on1.C7CC3=O.N35C.CO4.C56 |
CC(C)Cc1ccc(C(C)NC(=O)c2cnn[nH]2)cc1 | 660066 | [C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][P][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][=N][NH1][Ring1][Branch1][C][=C][Ring1][S] | c16ccc7cc1.c15cnn[nH]1.CC(C)C6.C47C.C35=O.N34 |
C#CC(OC(=O)CCn1c(=O)[nH]c(=O)c2ccccc21)C1CC1 | 1732516 | [C][#C][C][Branch2][Ring1][N][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][C][C][C][Ring1][Ring1] | n15c(=O)[nH]c(=O)c2ccccc21.C3(=O)CC5.C#CC46.C16CC1.O34 |
CC(C(=O)Nc1ccc(Cl)c(N)c1)N1CCOCC1 | 1800264 | [C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][N][=C][Ring1][Branch2][N][C][C][O][C][C][Ring1][=Branch1] | c14ccc(Cl)c(N)c1.N13CCOCC1.CC3C2=O.N24 |
CC1(NC(=O)c2nccnc2N)CCc2ccccc2C1 | 1457315 | [C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2] | CC14CCc2ccccc2C1.c15nccnc1N.C35=O.N34 |
CN(CCOCC1CC1)C(=O)NC1CCc2ccc(F)cc21 | 1728290 | [C][N][Branch1][#Branch2][C][C][O][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][#Branch2] | N4C1CCc2ccc(F)cc21.CN37.C7C5.C18CC1.C34=O.O56.C68 |
CCn1nc(C)cc1NC(=O)CCCS(=O)(=O)c1ccccc1 | 255828 | [C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | C2(=O)CCCS(=O)(=O)c1ccccc1.n14nc(C)cc13.CC4.N23 |
COc1ccc(C(C)=O)cc1CSc1ncnc2ccsc12 | 192574 | [C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][S][C][=N][C][=N][C][C][=C][S][C][Ring1][=Branch2][=Ring1][Branch1] | c17ncnc2ccsc12.c13ccc5cc16.C5(C)=O.CO3.C46.S47 |
Cn1cc(C(=O)NC2(c3ccc(Cl)c(Cl)c3)CC2)cn1 | 690689 | [C][N][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][O][C][=N][Ring2][Ring1][Ring1] | c17ccc(Cl)c(Cl)c1.Cn1cc6cn1.C157CC1.C46=O.N45 |
Cc1csc(S(=O)(=O)CC(=O)NCCc2ccccc2C)n1 | 855117 | [C][C][=C][S][C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][Branch1] | Cc1csc(S(=O)(=O)CC3=O)n1.c15ccccc1C.C4C5.N34 |
O=C(NCCCn1ccnc1)c1cc(-c2ccco2)on1 | 355702 | [O][=C][Branch1][N][N][C][C][C][N][C][=C][N][=C][Ring1][Branch1][C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][N][=Ring1][#Branch2] | c15cc7on1.n16ccnc1.c17ccco1.C4CC6.O=C35.N34 |
O=C(COc1ccc(Br)cc1)c1ccc[nH]1 | 1783512 | [O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][=C][NH1][Ring1][Branch1] | c13ccc(Br)cc1.c14ccc[nH]1.O=C4C2.O23 |
CCCOc1cccc(C(=O)N(C)Cc2nc3ccccc3s2)c1 | 520004 | [C][C][C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=C][Ring2][Ring1][Ring2] | c19nc2ccccc2s1.c16cccc8c1.CCC5.C48=O.N47C.O56.C79 |
CCOc1ccc(CNC(=O)c2csc(-c3ccncc3)n2)cc1 | 860665 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c16ccc9cc1.c18csc%10n1.c1%10ccncc1.C48=O.CC5.O56.C79.N47 |
NC(=O)C1CCCN(c2ccc(C(F)(F)F)cc2N)C1 | 353203 | [N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][Ring1][P] | c13ccc5cc1N.C14CCCN3C1.C5(F)(F)F.NC4=O |
Cc1ccc(F)cc1NC1C(=O)Nc2ccccc21 | 320698 | [C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N3C1C(=O)Nc2ccccc21.Cc1ccc(F)cc13 |
Cc1nc(-c2ncccn2)sc1C(=O)NCC1CCCO1 | 628688 | [C][C][N][=C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][S][C][=Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1] | Cc1nc7sc15.c17ncccn1.C16CCCO1.C35=O.N34.C46 |
Cc1cc(NC(=O)N2CCCC2)ccc1Oc1cccnc1 | 901558 | [C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][=C][O][C][=C][C][=C][N][=C][Ring1][=Branch1] | Cc1cc7ccc15.c16cccnc1.N14CCCC1.C34=O.N37.O56 |
CCOC(=O)CN(C(=O)C(C)n1cncn1)C(C)C | 499781 | [C][C][O][C][=Branch1][C][=O][C][N][Branch1][S][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=N][C][=N][Ring1][Branch1][C][Branch1][C][C][C] | C3(=O)C7C.n17cncn1.C2(=O)C5.N356.C6(C)C.CC4.O24 |
CC(NC(=O)c1ccccc1)C(=O)NCCc1cccc(Cl)c1 | 366955 | [C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c17cccc(Cl)c1.c16ccccc1.CC4C3=O.C26=O.C5C7.N24.N35 |
CC(C)Cc1ccc(C(O)CCC(=O)NC(C)(C)C)cc1 | 1663466 | [C][C][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][Branch1][C][O][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][P] | c14ccc5cc1.C5(O)CCC2=O.CC(C)C4.C3(C)(C)C.N23 |
CCCc1nc(C(NC(=O)OC(C)(C)C)C2CC2)no1 | 1039671 | [C][C][C][C][=N][C][Branch2][Ring1][#Branch1][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][Ring1][=N][O][Ring1][P] | c17nc8no1.C5(C)(C)C.CCC7.C689.C34=O.C19CC1.N46.O35 |
Cn1cc(C(=O)Nc2ccc3c(c2)oc(=O)n3C)c(C(C)(C)C)n1 | 1427841 | [C][N][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][#Branch1] | c15ccc2c(c1)oc(=O)n2C.Cn1cc6c7n1.C7(C)(C)C.C46=O.N45 |
Cc1ccc(NC(=O)c2ccc(N(C)C)nc2)cc1F | 438253 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][N][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][F] | Cc1ccc5cc1F.c16ccc4nc1.C36=O.N4(C)C.N35 |
CS(=O)(=O)c1ccc(Cl)c(NC(=O)C2CCCCC2)c1 | 1778389 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][S] | CS(=O)(=O)c1ccc(Cl)c4c1.C15CCCCC1.C35=O.N34 |
O=C(c1nc2ccccc2s1)C1CCN(C(=O)c2ccco2)CC1 | 1609480 | [O][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N] | c14nc2ccccc2s1.C16CCN3CC1.c15ccco1.O=C46.C35=O |
COc1cc(NC(=O)NC(CO)CC(C)C)cc(OC)c1 | 1199527 | [C][O][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][Branch1][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1] | c14cc5cc7c1.C6(CO)CC(C)C.C23=O.CO4.N27.N36.O5C |
OC(CNCc1ccncc1)c1ccc(C2CCCCC2)cc1 | 714581 | [O][C][Branch1][N][C][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][N] | c15ccc7cc1.c16ccncc1.C17CCCCC1.OC5C3.N34.C46 |
O=C(NCC(c1ccccc1)N1CCOCC1)N1CCCC1 | 607573 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1] | c16ccccc1.N15CCOCC1.N13CCCC1.C4C56.O=C23.N24 |
CCCn1c(SCC(=O)Nc2cccc(C)c2)n[nH]c1=O | 145726 | [C][C][C][N][C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=N][NH1][C][Ring1][P][=O] | n16c7n[nH]c1=O.c15cccc(C)c1.C4C3=O.CCC6.S47.N35 |
CC(C)(NC(=O)c1ccnnc1)c1ccc(Cl)cc1 | 1914920 | [C][C][Branch1][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15ccc(Cl)cc1.c14ccnnc1.CC35C.C24=O.N23 |
CCNc1nc(C)c(C(=O)N(Cc2ccccc2OC)C2CC2)s1 | 755151 | [C][C][N][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][Ring1][Ring1][S][Ring2][Ring1][Branch1] | c17nc(C)c9s1.c1%10ccccc14.C39=O.N368.C18CC1.CC5.N57.C6%10.O4C |
OCCC(NCc1cccc(Cl)c1Cl)c1ccccc1 | 1157117 | [O][C][C][C][Branch1][#C][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cccc(Cl)c1Cl.c14ccccc1.OCCC24.N23.C35 |
CCn1cnnc1CCNC(=O)Cc1ccc(C(F)(F)F)cc1 | 947071 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c16ccc7cc1.n14cnnc15.C2(=O)C6.C7(F)(F)F.C5C3.CC4.N23 |
Cc1nc(C)n(C2CCCN(C(=O)c3ccc(N(C)C)nn3)C2)n1 | 1014050 | [C][C][N][=C][Branch1][C][C][N][Branch2][Ring1][#C][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][N][=N][Ring1][=Branch2][C][Ring1][P][N][=Ring2][Ring1][#Branch1] | Cc1nc(C)n7n1.C17CCCN4C1.c16ccc5nn1.C46=O.N5(C)C |
Cc1cc(F)ccc1CCNC(=O)N(C)Cc1nccn1C(F)F | 1296448 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][C][F][F] | Cc1cc(F)ccc18.c17nccn16.C8C4.C23=O.N35C.C6(F)F.N24.C57 |
Nc1ccccc1C(=O)OCC(=O)Nc1cccc(Cl)c1 | 143334 | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | Nc1ccccc16.c15cccc(Cl)c1.C4C3=O.C26=O.O24.N35 |
COc1ccc(S(=O)(=O)n2ccnc2C)cc1C | 23544 | [C][O][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][N][=C][Ring1][Branch1][C][C][=C][Ring1][#C][C] | c13ccc(S(=O)(=O)n2ccnc2C)cc1C.CO3 |
CN(C)c1ncccc1N(C)C(=O)c1ccncc1F | 1230750 | [C][N][Branch1][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][F] | c13ncccc14.c15ccncc1F.CN3C.N24C.C25=O |
COc1ccccc1-c1cc(C#N)nn1CC(C)C | 1128756 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][Ring1][C][#N][=N][N][Ring1][#Branch1][C][C][Branch1][C][C][C] | c14cc(C#N)nn13.c12ccccc14.C3C(C)C.CO2 |
CCCC(=O)Nc1nnc(-c2cc(N)ccc2C)s1 | 805688 | [C][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=N][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][C][S][Ring1][=N] | c15cc(N)ccc1C.c14nnc5s1.CCCC3=O.N34 |
Cc1cc(C(=O)Nc2cnn(C)c2C)c2c(C)nn(C(C)C)c2n1 | 293323 | [C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=C][C][Branch1][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][=Branch2][=N][Ring2][Ring1][#Branch1] | Cc1cc5c2c(C)nn6c2n1.c14cnn(C)c1C.C35=O.C6(C)C.N34 |
COCC(C)Nc1ncnc(Nc2cccc(C(C)=O)c2)c1N | 537829 | [C][O][C][C][Branch1][C][C][N][C][=N][C][=N][C][Branch1][P][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][=Branch2][=C][Ring1][S][N] | c15ncnc6c1N.c17cccc8c1.C3C4C.C8(C)=O.CO3.N45.N67 |
Cc1ccccc1CC(=O)N1CCC2(CC1)OCCO2 | 139423 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | N13CCC2(CC1)OCCO2.Cc1ccccc14.C4C3=O |
CCC(C)NC(=O)COc1cc2sc(C)nc2c2sccc12 | 513282 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][S][C][=C][C][Ring1][=N][=Ring1][Branch1] | c15cc2sc(C)nc2c2sccc12.CCC6C.C3(=O)C4.N36.O45 |
COc1ccc(OCC(=O)Nc2ccc(F)c(F)c2F)cc1 | 1597918 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F][C][=C][Ring2][Ring1][Ring2] | c17ccc(F)c(F)c1F.c15ccc6cc1.C4C3=O.CO5.O46.N37 |
CC(C)C(CCO)NC(=O)Nc1ccc2c(c1)CCCO2 | 1106944 | [C][C][Branch1][C][C][C][Branch1][Ring2][C][C][O][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][O][Ring1][#Branch1] | c16ccc2c(c1)CCCO2.CC(C)C5CCO.C34=O.N35.N46 |
COC(=O)c1ccc(C(C)C)c(S(C)(=O)=O)c1 | 351246 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][=N] | c13ccc4c(S(C)(=O)=O)c1.C23=O.C4(C)C.CO2 |
CNC(=O)c1cccc(-c2cccc(SC)c2)n1 | 1545535 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][S][C][=C][Ring1][Branch2][=N][Ring1][=C] | c14cccc6n1.c16cccc5c1.C34=O.CN3.S5C |
CC(C)n1ccc(=O)nc1SCCOc1ccc(Cl)cc1 | 1196105 | [C][C][Branch1][C][C][N][C][=C][C][=Branch1][C][=O][N][=C][Ring1][#Branch1][S][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | n15ccc(=O)nc16.c13ccc(Cl)cc1.CC5C.C4C2.S46.O23 |
CCCC1(CO)CCCN(C(=O)CCCn2nc(C)cc2C)C1 | 1742457 | [C][C][C][C][Branch1][Ring1][C][O][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2] | C156CCCN3C1.n14nc(C)cc1C.C3(=O)CCC4.CCC5.C6O |
O=C(NCCc1c[nH]c2ccccc12)C1Cc2ccccc2S1 | 261705 | [O][=C][Branch1][P][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c16c[nH]c2ccccc12.C15Cc2ccccc2S1.O=C35.C4C6.N34 |
COc1nccnc1N1CCC(NC(=O)c2ccccn2)C(O)C1 | 1154484 | [C][O][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][O][C][Ring1][S] | N15CCC6C(O)C1.c14nccnc15.c17ccccn1.C37=O.CO4.N36 |
Cc1ccc(-n2c(SC(C)C(N)=O)nc3ccccc32)cc1 | 1771552 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][Branch1][O][S][C][Branch1][C][C][C][Branch1][C][N][=O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | n15c6nc2ccccc21.Cc1ccc5cc1.C4(C)C(N)=O.S46 |
CC(C)(C)c1noc(CCC(=O)Nc2cccnc2)n1 | 1809931 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][O][C][Branch1][S][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][S] | c15noc6n1.c14cccnc1.C6CC3=O.CC5(C)C.N34 |
O=C(NCC1CCN(C(=O)c2ccoc2)CC1)c1ccncc1 | 1393993 | [O][=C][Branch2][Ring1][Branch2][N][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C][Ring1][=N][C][=C][C][=N][C][=C][Ring1][=Branch1] | C18CCN4CC1.c16ccncc1.c17ccoc1.O=C36.C47=O.N35.C58 |
CC1(C)C(=O)C2(C(=O)NCc3ccc(Cl)cc3)CCC1C2 | 170228 | [C][C][Branch1][C][C][C][=Branch1][C][=O][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][Ring2][Ring1][Ring1][C][Ring1][S] | CC1(C)C(=O)C26CCC1C2.c17ccc(Cl)cc1.C46=O.N45.C57 |
CN(C)S(=O)(=O)c1ccccc1CNC(=O)c1ccncc1 | 346122 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1] | S4(=O)(=O)c1ccccc16.c15ccncc1.CN4C.C25=O.C36.N23 |
COC(=O)c1n[nH]c2ccc(NC(=O)COC3CCCC3)cc12 | 1845003 | [C][O][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][O][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1][Ring1][S] | c19n[nH]c2ccc8cc12.C17CCCC1.C5(=O)C6.C49=O.CO4.N58.O67 |
O=C(Nc1nccs1)c1cccc(-n2cnnn2)c1 | 27297 | [O][=C][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][O] | c15cccc6c1.c14nccs1.n16cnnn1.O=C35.N34 |
CC(C)C(C)(C#N)NC(=O)CSc1ccccc1C#N | 1080062 | [C][C][Branch1][C][C][C][Branch1][C][C][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N] | c15ccccc1C#N.CC(C)C3(C)C#N.C2(=O)C4.N23.S45 |
O=C(NCc1ccccn1)NC1CC(=O)N(c2ccc(F)cc2)C1 | 87576 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N] | C16CC(=O)N8C1.c18ccc(F)cc1.c17ccccn1.O=C34.N35.C57.N46 |
CCN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 | 504709 | [C][C][N][C][C][N][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][C] | S5(=O)(=O)c1ccc2c(c1)CCC2.N14CCN5CC1.CC4 |
O=C(CC1CC2CCC1C2)NCc1ccc2c(c1)OCCO2 | 479112 | [O][=C][Branch1][=N][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c16ccc2c(c1)OCCO2.C15CC2CCC1C2.O=C3C5.N34.C46 |
O=C(N1CCC2(CCOC2)C1)C1(c2cccc(F)c2)CCOCC1 | 1349785 | [O][=C][Branch1][S][N][C][C][C][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][=Branch2][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][O][C][C][Ring1][=N] | N13CCC2(CCOC2)C1.C145CCOCC1.c15cccc(F)c1.O=C34 |
Cc1ccc(NC(=O)c2ncc(-c3ccncc3)o2)cc1C | 1100110 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][O][Ring1][O][C][=C][Ring2][Ring1][Ring2][C] | Cc1ccc5cc1C.c16ncc7o1.c17ccncc1.C46=O.N45 |
COc1ccc(OC)c(NS(=O)(=O)c2cccc(C#N)c2)c1 | 128322 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring2] | S5(=O)(=O)c1cccc(C#N)c1.c13ccc4c6c1.CO3.O4C.N56 |
CC1(C)OC2C(CO)OC(OCc3ccccc3)C2O1 | 50531 | [C][C][Branch1][C][C][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][O][Ring2][Ring1][Ring1] | CC1(C)OC2C5OC6C2O1.c17ccccc1.C6O.O45.C47 |
CCOC(=O)NCCC(=O)NC1CCc2c(Cl)cccc21 | 762548 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2] | N5C1CCc2c(Cl)cccc21.C7CC5=O.C34=O.CC6.O36.N47 |
COc1ccc(OCCC(=O)Nc2ccc(C(N)=O)cc2)cc1 | 1791665 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1] | c15ccc6cc1.c17ccc8cc1.C4CC3=O.C8(N)=O.CO5.O46.N37 |
Cc1cc(CCNC(=O)c2ccc3ncsc3c2)on1 | 1145737 | [C][C][C][=C][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][S][C][Ring1][Branch1][=C][Ring1][=Branch2][O][N][=Ring2][Ring1][Ring1] | c16ccc2ncsc2c1.Cc1cc7on1.C7C5.C46=O.N45 |
CS(=O)(=O)c1nnc(-c2cccs2)n1C1CC1 | 199441 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Ring1][#Branch2][C][C][C][Ring1][Ring1] | CS(=O)(=O)c1nnc4n13.c14cccs1.C13CC1 |
CCOc1cc(C)c(C(=O)NCCCO)cc1C | 1581437 | [C][C][O][C][=C][C][Branch1][C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][C][C][O][C][=C][Ring1][=C][C] | c14cc(C)c6cc1C.C5CCO.C26=O.CC3.O34.N25 |
CCCOCC(=O)N1CCOC(c2ccc(Cl)c(Cl)c2)C1 | 904280 | [C][C][C][O][C][C][=Branch1][C][=O][N][C][C][O][C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][=C] | c16ccc(Cl)c(Cl)c1.N13CCOC6C1.C5C3=O.CCC4.O45 |
CCC(=O)N1CCN(C2CCN(c3ccccc3F)C2=O)CC1 | 1202629 | [C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][N][=O][C][C][Ring2][Ring1][Ring1] | N14CCN5CC1.C15CCN6C1=O.c16ccccc1F.CCC4=O |
CC(=O)N1CCCc2ccc(NC(=O)Cc3cccs3)cc21 | 617850 | [C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][#C][Ring2][Ring1][Ring1] | N14CCCc2ccc6cc21.c17cccs1.C5(=O)C7.CC4=O.N56 |
CCN(C)c1ccc(C(=O)OCC2CCCO2)cc1 | 1454189 | [C][C][N][Branch1][C][C][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][O][C][C][C][C][C][O][Ring1][Branch1][C][=C][Ring1][#C] | c16ccc7cc1.C18CCCO1.N56C.C37=O.CC5.O34.C48 |
CCN(CC(=O)NC(C)(C)C)C(=O)NCC1CCOC1 | 668995 | [C][C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][O][C][Ring1][Branch1] | C19CCOC1.C6C2=O.C7(C)(C)C.N356.C34=O.CC5.N27.N48.C89 |
CC(=O)NC(C)(C)c1noc(CCc2cc(Cl)cs2)n1 | 1170220 | [C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][O][C][Branch1][=N][C][C][C][=C][C][Branch1][C][Cl][=C][S][Ring1][=Branch1][=N][Ring1][=N] | c15noc6n1.c17cc(Cl)cs1.C45(C)C.CC3=O.C6C7.N34 |
O=S(=O)(NC1CCc2c(Cl)cccc21)c1cn[nH]c1 | 666915 | [O][=S][=Branch1][C][=O][Branch2][Ring1][C][N][C][C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][C][=N][NH1][C][=Ring1][Branch1] | N3C1CCc2c(Cl)cccc21.O=S3(=O)c1cn[nH]c1 |
CCCN1CCN(C(=O)C(CC)Oc2ccccc2C)CC1 | 332309 | [C][C][C][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring2][Ring1][Ring1] | N16CCN3CC1.c15ccccc1C.C3(=O)C4CC.CCC6.O45 |
Cc1noc(CCNC(=O)c2cccc(C(F)(F)F)c2F)n1 | 1345733 | [C][C][=N][O][C][Branch2][Ring1][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][F][=N][Ring2][Ring1][Branch1] | c15cccc7c1F.Cc1noc6n1.C7(F)(F)F.C6C4.C35=O.N34 |
COC(=O)c1ccc(C)c(NC(=O)CCn2[nH]c(=O)ccc2=O)c1 | 154253 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][N][NH1][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=O][=C][Ring2][Ring1][Ring2] | c16ccc(C)c5c1.n17[nH]c(=O)ccc1=O.C4(=O)CC7.C36=O.CO3.N45 |
CC(NC(=O)CCc1nc(Cc2ccccc2)no1)C1CCCO1 | 601775 | [C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][N][C][C][C][C][O][Ring1][Branch1] | c16nc7no1.c18ccccc1.C3(=O)CC6.C15CCCO1.CC45.N34.C78 |
COc1ccc(-n2cc(CNC(=O)C3CC4C=CC3C4)nn2)cc1 | 1301768 | [C][O][C][=C][C][=C][Branch2][Ring1][N][N][C][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][C][C][=C][C][Ring1][=Branch1][C][Ring1][Branch1][N][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | c16ccc%10cc1.C18CC2C=CC1C2.n1%10cc9nn1.C58=O.CO6.C79.N57 |
O=C(Nc1ccc(Cl)cc1)C1CC(=O)N(c2ccc(F)cc2)C1 | 1760894 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N] | c14ccc(Cl)cc1.C15CC(=O)N6C1.c16ccc(F)cc1.O=C35.N34 |
CCCn1nc(C(=O)Nc2ccc3nc(C)sc3c2)ccc1=O | 445432 | [C][C][C][N][N][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch1][C][C][S][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][Ring2][Ring1][Ring1][=O] | c15ccc2nc(C)sc2c1.n17nc6ccc1=O.CCC7.C46=O.N45 |
O=C(Nc1ccc2c(c1)COC2)c1cc2ccccc2o1 | 1408355 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c14ccc2c(c1)COC2.c15cc2ccccc2o1.O=C35.N34 |
O=C(c1ccc2nc(Cc3ccccc3F)oc2c1)N1CCCC1 | 237965 | [O][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][N][=C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][C][Ring1][=N][=C][Ring1][P][N][C][C][C][C][Ring1][Branch1] | c15ccc2nc6oc2c1.c17ccccc1F.N14CCCC1.O=C45.C67 |
Cc1sc(-c2ccn[nH]2)cc1NC(=O)c1ccncc1 | 1087457 | [C][C][S][C][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][=C][C][=Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1] | Cc1sc6cc14.c15ccncc1.c16ccn[nH]1.C35=O.N34 |
COc1ccc(-c2noc(-c3ccc(N4CCCC4=O)cc3)n2)cn1 | 1703356 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][C][=N][O][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][=N][Ring1][P][C][=N][Ring2][Ring1][#Branch1] | c15ccc7cn1.c18ccc6cc1.c17noc8n1.N16CCCC1=O.CO5 |
Cc1ccc(CC2Oc3cc(N)ccc3N(CCCO)C2=O)cc1 | 846442 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][N][Branch1][Branch1][C][C][C][O][C][Ring1][#C][=O][C][=C][Ring2][Ring1][#Branch1] | C14Oc2cc(N)ccc2N(CCCO)C1=O.Cc1ccc5cc1.C45 |
COc1ccccc1CNS(=O)(=O)c1ccc2c(c1)CC(=O)N2C | 146978 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C] | S5(=O)(=O)c1ccc2c(c1)CC(=O)N2C.c13ccccc16.CO3.C46.N45 |
NC(=O)CSc1ncc(-c2ccccc2)n1-c1ccc(F)cc1 | 589566 | [N][C][=Branch1][C][=O][C][S][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ncc6n14.c14ccc(F)cc1.c16ccccc1.NC(=O)C3.S35 |
O=C(NC1CC1)c1cc(Br)ccc1F | 165906 | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][F] | c14cc(Br)ccc1F.O=C24.C13CC1.N23 |
NS(=O)(=O)c1ccc(C(=O)CCC2CCCCC2)cc1 | 797328 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][S] | NS(=O)(=O)c1ccc3cc1.C14CCCCC1.C3(=O)CC4 |
O=C(CCC(O)c1cccs1)Nc1ccc(F)c(Cl)c1 | 715289 | [O][=C][Branch1][=C][C][C][C][Branch1][C][O][C][=C][C][=C][S][Ring1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | c13ccc(F)c(Cl)c1.O=C2CCC4O.c14cccs1.N23 |
Cc1ccc(NC(=O)CCN2CCOC2=O)cc1Cl | 663456 | [C][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][C][N][C][C][O][C][Ring1][Branch1][=O][C][=C][Ring1][P][Cl] | Cc1ccc4cc1Cl.N15CCOC1=O.C3(=O)CC5.N34 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.