SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1nc(-c2ccccn2)sc1C(=O)Nc1cc(F)ccc1F | 300871 | [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][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | c14cc(F)ccc1F.Cc1nc6sc15.c16ccccn1.C35=O.N34 |
Cc1ccc(C(=O)Nc2cc(N)c(F)cc2F)s1 | 481862 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][N][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][S][Ring1][P] | c14cc(N)c(F)cc1F.Cc1ccc5s1.C35=O.N34 |
Cc1cc(C(=O)Nc2cc(N)ccc2Cl)c(C)o1 | 481748 | [C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][Cl][=C][Branch1][C][C][O][Ring1][P] | c14cc(N)ccc1Cl.Cc1cc5c(C)o1.C35=O.N34 |
CC(=O)NCCNC(=O)Nc1ccc(Br)cc1 | 1643654 | [C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c17ccc(Br)cc1.CC2=O.C5C6.C34=O.N25.N36.N47 |
CNS(=O)(=O)c1ccc(NC(=O)C(C)Oc2ccccc2)cc1 | 343580 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | S6(=O)(=O)c1ccc7cc1.c15ccccc1.C3(=O)C4C.CN6.N37.O45 |
CCN(c1ccc(C(=O)N2CCCCC2)cc1)S(C)(=O)=O | 289410 | [C][C][N][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=C][S][Branch1][C][C][=Branch1][C][=O][=O] | c16ccc7cc1.N13CCCCC1.S5(C)(=O)=O.N456.C37=O.CC4 |
CC(OC(=O)CCc1nc(-c2cccnc2)no1)c1cccc(F)c1 | 905733 | [C][C][Branch2][Ring1][=Branch2][O][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c16cccc(F)c1.c15nc7no1.c17cccnc1.C3(=O)CC5.CC46.O34 |
CN(C)C(=O)N1CCCC(C(=O)Nc2cc(F)cc(F)c2)C1 | 640487 | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][P] | c16cc(F)cc(F)c1.N14CCCC7C1.CN3C.C34=O.C57=O.N56 |
CSc1sc(NC(=O)CNC(=O)Cc2ccccc2)nc1C | 1679621 | [C][S][C][S][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring2][Ring1][Ring1][C] | c18sc6nc1C.c17ccccc1.C3(=O)C5.C4(=O)C7.CS8.N36.N45 |
CCNC(=O)C1CCCN(C(=O)NC(C)c2ccc(C)c(F)c2)C1 | 1298685 | [C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring2][Ring1][Ring1] | c19ccc(C)c(F)c1.C18CCCN4C1.C38=O.C45=O.C79C.CC6.N36.N57 |
Cc1cc(C)cc(OC(=O)Cn2c(=O)n(C)c3ccccc32)c1 | 750581 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][#Branch2][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=C][Ring2][Ring1][=Branch1] | n16c(=O)n(C)c2ccccc21.Cc1cc5cc(C)c1.C4(=O)C6.O45 |
CCCc1noc(-c2ccc(-n3cnc(C(=O)NC4CC4)c3)nc2)n1 | 873393 | [C][C][C][C][=N][O][C][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=N][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][O][N][=C][Ring1][P][=N][Ring2][Ring1][=Branch1] | c1%10ccc9nc1.c18noc%10n1.n19cnc7c1.CCC8.C57=O.C16CC1.N56 |
O=C(c1cc(Cl)ccc1O)N1CCCC(CN2CCOCC2)C1 | 1690895 | [O][=C][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][N][C][C][C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=N] | c15cc(Cl)ccc1O.N13CCCC6C1.N14CCOCC1.O=C35.C46 |
CC1CN(C(=O)c2ccc(N3CCOCC3)nc2)CCO1 | 409016 | [C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][C][C][O][Ring2][Ring1][Ring2] | CC1CN4CCO1.c16ccc5nc1.N15CCOCC1.C46=O |
CCOCCOc1c(Cl)cccc1NC(=O)Nc1cn[nH]c1 | 1849417 | [C][C][O][C][C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][=N][NH1][C][=Ring1][Branch1] | c17c8cccc1Cl.c19cn[nH]c1.C5C6.C23=O.CC4.O45.O67.N28.N39 |
COc1cccc(N2CCN(CC(=O)N(CC(C)C)C3CC3)CC2)c1 | 1120538 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#C][N][C][C][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][Ring1][C][C][Ring1][P][=C][Ring2][Ring1][#Branch1] | c15cccc8c1.N18CCN6CC1.C6C4=O.C7C(C)C.N479.C19CC1.CO5 |
O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1 | 1865871 | [O][=C][Branch1][S][N][C][C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | c14cccc6c1.c15ccccc1.C3C(O)C5.C6(F)(F)F.O=C24.N23 |
Cc1ccc(C(=O)Nc2cccc(C(=O)N(C)C)c2)cn1 | 441681 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][O][C][=N][Ring2][Ring1][Ring2] | Cc1ccc6cn1.c15cccc7c1.C36=O.C47=O.N4(C)C.N35 |
CN1C(=O)CC(NC(=O)c2n[nH]c(=O)[nH]2)C1c1ccc(Cl)cc1 | 1410641 | [C][N][C][=Branch1][C][=O][C][C][Branch1][S][N][C][=Branch1][C][=O][C][=N][NH1][C][=Branch1][C][=O][NH1][Ring1][=Branch1][C][Ring1][#C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | CN1C(=O)CC4C16.c16ccc(Cl)cc1.c15n[nH]c(=O)[nH]1.C35=O.N34 |
CC(C)(C)c1nnc(NC(=O)COc2ccc3c(c2)OCO3)s1 | 106214 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][S][Ring2][Ring1][Ring1] | c16ccc2c(c1)OCO2.c18nnc7s1.CC8(C)C.C4(=O)C5.N47.O56 |
CC(C)C(=O)N1CCCC1C(=O)Oc1cccc(Cl)c1Cl | 1159849 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl] | c14cccc(Cl)c1Cl.N13CCCC15.CC(C)C3=O.C25=O.O24 |
CCCc1nnc(NC(=O)C(C)Oc2cc(C)cc(C)c2)s1 | 1805233 | [C][C][C][C][=N][N][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][S][Ring2][Ring1][Ring1] | c15cc(C)cc(C)c1.c17nnc6s1.C3(=O)C4C.CCC7.N36.O45 |
O=C(Nc1ccccc1)N(CC1CC1)c1cccnc1 | 362349 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=C][C][=C][N][=C][Ring1][=Branch1] | c15ccccc1.c16cccnc1.O=C23.N346.C17CC1.N25.C47 |
Cc1nc2ncnn2c(NCCc2ccccc2)c1C | 250175 | [C][C][=N][C][=N][C][=N][N][Ring1][Branch1][C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C][C] | Cc1nc2ncnn2c4c1C.c15ccccc1.C3C5.N34 |
CC(OCC1CC1)C(=O)Nc1ccccc1C(F)(F)F | 1680188 | [C][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | c15ccccc17.CC3C2=O.C7(F)(F)F.C16CC1.O34.C46.N25 |
CCN(Cc1ccoc1)C(=O)NC1CCc2ccccc21 | 893769 | [C][C][N][Branch1][=Branch2][C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N4C1CCc2ccccc21.c17ccoc1.N356.C34=O.CC5.C67 |
O=C(OCc1nnnn1-c1ccccc1)c1ccc(F)c(F)c1 | 295926 | [O][=C][Branch2][Ring1][C][O][C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c14ccc(F)c(F)c1.c15nnnn16.c16ccccc1.O=C24.O23.C35 |
COC(=O)c1cnn(-c2ccc(Br)cn2)c1C1CC1 | 506899 | [C][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][C][=Ring1][N][C][C][C][Ring1][Ring1] | c14cnn5c16.c15ccc(Br)cn1.C34=O.C16CC1.CO3 |
CC(c1ccccc1F)N(C)C(=O)CCn1cncn1 | 606544 | [C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Branch1][C][C][C][=Branch1][C][=O][C][C][N][C][=N][C][=N][Ring1][Branch1] | c15ccccc1F.C2(=O)CC4.n14cncn1.CC35.N23C |
CCCNS(=O)(=O)c1ccc2c(c1)N(CC)CC(CC)O2 | 1071119 | [C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][Ring1][C][C][C][C][Branch1][Ring1][C][C][O][Ring1][O] | S5(=O)(=O)c1ccc2c(c1)N4CC6O2.CCC3.N35.C4C.C6C |
CCCN(CC1CC1)C(=O)Cn1ccc2ncccc2c1=O | 1471239 | [C][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][N][C][=C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] | n16ccc2ncccc2c1=O.C3(=O)C6.CCC4.N345.C17CC1.C57 |
Cc1ccccc1-c1noc(C(=O)NCCC(C)C)c1N | 1133619 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][=C][Ring1][=N][N] | Cc1ccccc15.c15noc4c1N.C3CC(C)C.C24=O.N23 |
O=C(Nc1ccccc1-n1cncn1)c1ccc(-n2ccnc2)nc1 | 377933 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][=C][Ring1][O] | c14ccccc17.c15ccc6nc1.n17cncn1.n16ccnc1.O=C35.N34 |
CCOc1ccc(F)c(C(=O)NC(C)(C)c2nccs2)c1F | 1735048 | [C][C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][C][F] | c15ccc(F)c7c1F.c18nccs1.C68(C)C.C37=O.CC4.O45.N36 |
CC1COCC(C)N1C(=O)Cc1c(F)cccc1Cl | 1116005 | [C][C][C][O][C][C][Branch1][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl] | CC1COCC(C)N12.c13c(F)cccc1Cl.C2(=O)C3 |
Cc1ccccc1Cc1nc(CNc2ccc(C(N)=O)cc2)no1 | 1288442 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][C][Branch2][Ring1][C][C][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][=N][O][Ring1][S] | Cc1ccccc18.c14ccc5cc1.c16nc7no1.C5(N)=O.C68.C37.N34 |
CCC(C)N1C(=O)c2ccccc2NC1(C)CC(C)C | 898500 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][O][Branch1][C][C][C][C][Branch1][C][C][C] | N13C(=O)c2ccccc2NC14C.CCC3C.C4C(C)C |
Nc1nccnc1C(=O)Nc1ccc(Cl)cc1C(=O)NCC1CC1 | 1020297 | [N][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1] | c15ccc(Cl)cc17.Nc1nccnc16.C26=O.C37=O.C18CC1.N25.N34.C48 |
CC(CCO)NC(=O)CCCn1ccc2cc(Cl)ccc21 | 1360327 | [C][C][Branch1][Ring2][C][C][O][N][C][=Branch1][C][=O][C][C][C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2] | n15ccc2cc(Cl)ccc21.C3(=O)CCC5.CC4CCO.N34 |
CCCS(=O)(=O)N1CCCC1C(=O)Nc1nc(C2CC2)cs1 | 1162279 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][S][Ring1][Branch2] | CCCS4(=O)=O.N14CCCC16.c15nc7cs1.C36=O.C17CC1.N35 |
COc1ccc(C(C)(C)C)cc1S(=O)(=O)NCC(C)O | 548359 | [C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][O] | c12ccc5cc1S4(=O)=O.C5(C)(C)C.C3C(C)O.CO2.N34 |
CCC1CCCCN1C(=O)c1ccc(OCC(F)F)nc1 | 1378008 | [C][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][F][F][N][=C][Ring1][O] | C16CCCCN12.c15ccc4nc1.C3C(F)F.C25=O.CC6.O34 |
CCCn1c(=O)n(CC(O)c2ccccc2)c2ccccc21 | 435983 | [C][C][C][N][C][=Branch1][C][=O][N][Branch1][=C][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | n13c(=O)n4c2ccccc21.c15ccccc1.C4C5O.CCC3 |
Cc1nnc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)s1 | 1767249 | [C][C][=N][N][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][#Branch2][F][S][Ring2][Ring1][Ring1] | c15c(F)c(F)c(F)c(F)c1F.Cc1nnc4s1.C35=O.N34 |
Cc1ccc(OC(=O)CNC(=O)CCC(C)C)c(Cl)c1 | 1174416 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring1] | Cc1ccc4c(Cl)c1.C3(=O)CCC(C)C.C2(=O)C5.O24.N35 |
CCOc1ccc(S(=O)(=O)N2CCCC2C(N)=O)cc1 | 1817867 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][N][=O][C][=C][Ring1][P] | c14ccc(S5(=O)=O)cc1.N15CCCC16.C6(N)=O.CC3.O34 |
COc1ccccc1CC(=O)NCCc1ccccn1 | 347897 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c13ccccc16.c15ccccn1.C6C2=O.C4C5.CO3.N24 |
C=CCN(Cc1ccco1)C(=O)Cn1c(=O)oc2ccccc21 | 885207 | [C][=C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | n16c(=O)oc2ccccc21.c17ccco1.C3(=O)C6.C=CC4.N345.C57 |
CN1CCN(C(=O)CC2NC(=O)c3ccccc3NC2=O)CC1 | 1501739 | [C][N][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][N][=O][C][C][Ring2][Ring1][=Branch1] | C15NC(=O)c2ccccc2NC1=O.CN1CCN4CC1.C4(=O)C5 |
O=C(C1CCCCN1S(=O)(=O)c1cccc(F)c1)N1CCCC1 | 803101 | [O][=C][Branch2][Ring1][O][C][C][C][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][C][C][Ring1][Branch1] | S3(=O)(=O)c1cccc(F)c1.C14CCCCN13.N12CCCC1.O=C24 |
COc1ccc(NC(=O)C2CCCN2C(=O)OC(C)(C)C)cc1 | 19175 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch1] | c17ccc8cc1.C19CCCN15.C6(C)(C)C.C49=O.C35=O.CO7.N48.O36 |
CC(C)(C)CC(=O)Nc1cccc(N2CCOC2=O)c1 | 1694756 | [C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][=C][Ring1][N] | CC(C)(C)CC3=O.c14cccc5c1.N15CCOC1=O.N34 |
CCOc1cc2c(cc1O)C(c1ccnnc1)NCC2 | 1268053 | [C][C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C][Branch1][=Branch2][C][=C][C][=N][N][=C][Ring1][=Branch1][N][C][C][Ring1][#C] | c14cc2c(cc1O)C(c1ccnnc1)NCC2.CC3.O34 |
CC(C)(C)NC(=O)c1cccc(NC(=O)NCc2ccccc2)c1 | 633599 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P] | c19cccc8c1.c1%10ccccc1.CC6(C)C.C39=O.C45=O.N36.N48.N57.C7%10 |
COC(=O)CSc1nnc(C2CC2)n1C1CC1 | 1614389 | [C][O][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C][C][C][Ring1][Ring1] | c16nnc7n15.C3(=O)C4.C17CC1.C15CC1.CO3.S46 |
CCc1nc(C)c(C(=O)N2CCCN(c3ccc(F)cc3)CC2)o1 | 1240890 | [C][C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=C][O][Ring2][Ring1][=Branch1] | N14CCCN5CC1.c17nc(C)c6o1.c15ccc(F)cc1.C46=O.CC7 |
COc1ccc(C(C)N(C)Cc2nc3c(F)cccc3[nH]2)cc1 | 1153495 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][Branch1][C][C][N][Branch1][C][C][C][C][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1] | c17nc2c(F)cccc2[nH]1.c14ccc8cc1.C58C.N56C.CO4.C67 |
CC(C)S(=O)(=O)Nc1ccc2c(c1)CC(=O)N2C | 179729 | [C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C] | c14ccc2c(c1)CC(=O)N2C.CC(C)S3(=O)=O.N34 |
Cc1c(C(=O)N2CCCC(C(N)=O)C2)oc2ccccc12 | 828384 | [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][O][C][=C][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch1] | Cc1c4oc2ccccc12.N13CCCC5C1.C34=O.C5(N)=O |
COc1cc(C(=O)C2CCCCN2)c(OC)cc1C | 1723189 | [C][O][C][=C][C][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1][=C][Branch1][Ring1][O][C][C][=C][Ring1][S][C] | c13cc6c4cc1C.C15CCCCN1.C56=O.CO3.O4C |
Cc1cc(F)ccc1NC(=O)NC1CCOc2c(Cl)cccc21 | 772477 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Ring1][O] | N4C1CCOc2c(Cl)cccc21.Cc1cc(F)ccc15.C34=O.N35 |
O=C(CCNC(=O)c1ccco1)Nc1ccc(F)c(F)c1F | 192057 | [O][=C][Branch1][#C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F] | c15ccc(F)c(F)c1F.O=C2CC4.c16ccco1.C36=O.N34.N25 |
CCC(C)C(NC(=O)CCc1c[nH]c2ccccc12)C(N)=O | 924238 | [C][C][C][Branch1][C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][N][=O] | c15c[nH]c2ccccc12.CCC(C)C4C(N)=O.C3(=O)CC5.N34 |
CCn1c(C)cc(C(=O)NC(C)c2c(C)noc2C)c1C | 1044831 | [C][C][N][C][Branch1][C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][=C][Ring2][Ring1][C][C] | n16c(C)cc5c1C.c17c(C)noc1C.C35=O.C47C.CC6.N34 |
Cc1cc(C)n2ncc(C(=O)Nc3nc4c(s3)CCC4)c2n1 | 421863 | [C][C][C][=C][Branch1][C][C][N][N][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Ring1][=Branch1][=C][Ring1][S][N][=Ring2][Ring1][Branch1] | Cc1cc(C)n2ncc7c2n1.c16nc2c(s1)CCC2.C57=O.N56 |
CC(=O)Nc1ccc(F)c(C(=O)NC2(C(N)=O)CCCCC2)c1 | 1570386 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][C][C][C][Ring1][=Branch2][=C][Ring2][Ring1][Ring1] | c16ccc(F)c8c1.C157CCCCC1.CC3=O.C48=O.C7(N)=O.N36.N45 |
CC(C)C(=O)Nc1ccccc1C(=O)NCCc1ccccc1 | 1622258 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccccc16.c17ccccc1.CC(C)C2=O.C36=O.C4C7.N25.N34 |
CCc1cc(=O)n2nc(NC(CO)Cc3ccccc3)sc2n1 | 930080 | [C][C][C][=C][C][=Branch1][C][=O][N][N][=C][Branch1][S][N][C][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Ring1][S][=N][Ring2][Ring1][Branch1] | c16cc(=O)n2nc5sc2n1.c17ccccc1.C4(C7)CO.CC6.N45 |
CCCn1nc(C(=O)Nc2nnc(CC)s2)ccc1=O | 1687666 | [C][C][C][N][N][=C][Branch1][P][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][Ring1][C][C][S][Ring1][#Branch1][C][=C][C][Ring1][S][=O] | n16nc5ccc1=O.c14nnc7s1.CCC6.C35=O.N34.C7C |
Cn1cc(C(O)CNC(=O)c2ccc(F)cc2Cl)c2ccccc21 | 1520995 | [C][N][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | Cn1cc6c2ccccc21.c15ccc(F)cc1Cl.C6(O)C4.C35=O.N34 |
CC(C)CNC(=O)CCn1cnc2c(cnn2-c2ccccc2)c1=O | 230576 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][N][C][=N][C][=C][Branch1][=C][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=O] | n15cnc2c(cnn26)c1=O.c16ccccc1.C3(=O)CC5.CC(C)C4.N34 |
COCc1ccc(C(=O)N(CC(C)C)CC(C)C)cc1 | 1701448 | [C][O][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] | c17ccc6cc1.C4C(C)C.C5C(C)C.C26=O.N245.CO3.C37 |
Cc1cc(CNC(=O)c2ccc(C(F)(F)F)nc2)c(C)o1 | 1878380 | [C][C][=C][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2][=C][Branch1][C][C][O][Ring2][Ring1][Ring2] | Cc1cc7c(C)o1.c15ccc6nc1.C6(F)(F)F.C35=O.C47.N34 |
Cc1ccc(S(=O)(=O)Nc2cccc(C(N)=O)c2C)cc1C | 432112 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][C][=C][Ring2][Ring1][Ring2][C] | Cc1ccc(S3(=O)=O)cc1C.c14cccc5c1C.C5(N)=O.N34 |
Cc1nccc(CNC(=O)NC(C)c2ccc(C(C)C)cc2)n1 | 1844780 | [C][C][=N][C][=C][C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][=N][Ring2][Ring1][=Branch1] | Cc1nccc7n1.c18ccc9cc1.C34=O.C68C.C9(C)C.C57.N35.N46 |
CCn1cc(C(=O)NCc2ccc(Cl)cc2)c2cccnc21 | 870943 | [C][C][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | n16cc5c2cccnc21.c17ccc(Cl)cc1.C35=O.CC6.N34.C47 |
Cc1cc(Sc2ccccc2)ccc1NC(=O)C(C)NC(N)=O | 771530 | [C][C][=C][C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=N][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][Branch1][C][N][=O] | Cc1cc7ccc16.c18ccccc1.C3(=O)C5C.C4(N)=O.S78.N36.N45 |
CCCN1C(=O)c2ccc(Cl)cc2NC1c1cc[nH]n1 | 943457 | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][Ring1][N][C][C][=C][NH1][N][=Ring1][Branch1] | N13C(=O)c2ccc(Cl)cc2NC14.c14cc[nH]n1.CCC3 |
CCC(Oc1ccccc1C)C(=O)N1CCC(C(N)=O)CC1 | 1812017 | [C][C][C][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2] | c14ccccc1C.N12CCC5CC1.CCC3C2=O.C5(N)=O.O34 |
Cc1noc(C2CCN(C(=O)c3c(C)oc(C)c3C)CC2)n1 | 749396 | [C][C][=N][O][C][Branch2][Ring1][=C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][Ring1][S][=N][Ring2][Ring1][Branch1] | c15c(C)oc(C)c1C.C16CCN4CC1.Cc1noc6n1.C45=O |
NC(=O)CC1CCN(S(=O)(=O)c2ccccc2Cl)CC1 | 656167 | [N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][S] | S3(=O)(=O)c1ccccc1Cl.C14CCN3CC1.NC(=O)C4 |
Cn1nc(C(=O)Nc2ccc(Oc3cccnc3)nc2)ccc1=O | 1362500 | [C][N][N][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][=N][C][=C][C][Ring2][Ring1][=Branch1][=O] | Cn1nc8ccc1=O.c17ccc5nc1.c16cccnc1.C48=O.N47.O56 |
N#CCCCn1nc(CO)cc1-c1ccc2c(c1)OCO2 | 1884334 | [N][#C][C][C][C][N][N][=C][Branch1][Ring1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c15ccc2c(c1)OCO2.n13nc4cc15.N#CCCC3.C4O |
CCCCC(=O)Nc1ccc(Oc2cccnc2)nc1 | 1362406 | [C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][=N] | c16ccc4nc1.CCCCC3=O.c15cccnc1.N36.O45 |
COCCNC(=O)NCC1(c2cccs2)CC1 | 507776 | [C][O][C][C][N][C][=Branch1][C][=O][N][C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][Branch2] | c19cccs1.C189CC1.C5C6.C34=O.CO5.N36.N47.C78 |
CCCOc1ccccc1NC(=O)c1cc(C)no1 | 1214796 | [C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1] | c14ccccc15.c16cc(C)no1.CCC3.C26=O.O34.N25 |
Cc1ccc(-c2ncco2)cc1NC(=O)c1ccc(-c2ncon2)cc1 | 1339503 | [C][C][=C][C][=C][Branch1][Branch2][C][=N][C][=C][O][Ring1][Branch1][C][=C][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][N][=C][O][N][=Ring1][Branch1][C][=C][Ring1][O] | Cc1ccc6cc14.c15ccc7cc1.c16ncco1.c17ncon1.C35=O.N34 |
Cc1cccc2c(CC(=O)NCC(=O)N3CCCC3)c[nH]c12 | 1179841 | [C][C][=C][C][=C][C][C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][NH1][C][Ring2][Ring1][Branch1][=Ring1][P] | Cc1cccc2c7c[nH]c12.N15CCCC1.C7C4=O.C6C5=O.N46 |
O=C(c1ccncc1F)N(Cc1ccsc1)c1ccccc1 | 1181518 | [O][=C][Branch1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][F][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccncc1F.c14ccccc1.c16ccsc1.O=C25.N234.C36 |
O=C(Nc1ccc(C(F)(F)F)cc1)N1CCCC1CO | 659358 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][C][C][C][Ring1][Branch1][C][O] | c14ccc6cc1.N13CCCC15.C6(F)(F)F.O=C23.N24.C5O |
COc1cc(OC)c(NC(=O)CNc2ccc(C#N)cc2)cc1Cl | 211557 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1][Cl] | c14cc5c7cc1Cl.c18ccc(C#N)cc1.C3(=O)C6.CO4.O5C.N37.N68 |
COc1ccc(S(=O)(=O)c2ccc(C#N)cc2)cc1 | 707071 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][Ring1][P] | c13ccc(S(=O)(=O)c2ccc(C#N)cc2)cc1.CO3 |
CCOC(=O)CCc1ccc(Br)cc1F | 1474542 | [C][C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F] | c14ccc(Br)cc1F.C2(=O)CC4.CC3.O23 |
c1ccc(CN2CCCC2c2ccnc(Nc3nccs3)n2)nc1 | 1028580 | [C][=C][C][=C][Branch2][Ring1][O][C][N][C][C][C][C][Ring1][Branch1][C][=C][C][=N][C][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][=N][Ring1][N][N][=C][Ring2][Ring1][Branch2] | c18ccnc5n1.c1ccc7nc1.N14CCCC18.c16nccs1.C47.N56 |
O=C1COC2CN(Cc3ccccc3)CC2N1Cc1cccnc1 | 919623 | [O][=C][C][O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][N][Ring1][S][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | O=C1COC2CN4CC2N15.c16ccccc1.c17cccnc1.C46.C57 |
CC1CCN(C(=O)CCOc2coc(CO)cc2=O)CC1 | 473286 | [C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][O][C][=C][O][C][Branch1][Ring1][C][O][=C][C][Ring1][Branch2][=O][C][C][Ring2][Ring1][Ring2] | c15coc6cc1=O.CC1CCN3CC1.C3(=O)CC4.O45.C6O |
Cc1ccc(NC(=O)COC(=O)c2cccc(N)c2)cc1 | 547973 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | Cc1ccc6cc1.c17cccc(N)c1.C4(=O)C5.C37=O.N46.O35 |
CCOC(=O)C1CCN(c2cnn(C)c(=O)c2Cl)CC1 | 574260 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][S][C][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][Cl][C][C][Ring1][#C] | c15cnn(C)c(=O)c1Cl.C16CCN5CC1.C36=O.CC4.O34 |
Cc1noc(C2CCCN2S(=O)(=O)c2cc(Cl)ccc2C)n1 | 1397022 | [C][C][=N][O][C][Branch2][Ring1][O][C][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][Branch1] | S3(=O)(=O)c1cc(Cl)ccc1C.Cc1noc4n1.C14CCCN13 |
COCCn1ccc(NCc2cc(F)c(F)c(F)c2)n1 | 1316995 | [C][O][C][C][N][C][=C][C][Branch2][Ring1][Ring2][N][C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][=N][Ring1][S] | c17cc(F)c(F)c(F)c1.n16ccc5n1.C3C6.CO3.N45.C47 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.