SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1cc(C(=O)Nc2nc(-c3cccs3)cs2)nn1C(C)C | 505895 | [C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][S][Ring1][#Branch2][=N][N][Ring2][Ring1][C][C][Branch1][C][C][C] | Cc1cc6nn17.c15nc8cs1.c18cccs1.C46=O.C7(C)C.N45 |
CCNc1ccc(C(=O)N(CC)CCOC)cc1C | 850301 | [C][C][N][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][O][C][C][=C][Ring1][#C][C] | c17ccc8cc1C.C28=O.N256.C6C3.CC4.N47.C5C.O3C |
CCOCCCNC(=O)C1CCCCN1S(C)(=O)=O | 766435 | [C][C][O][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | C17CCCCN16.C4CC5.S6(C)(=O)=O.C27=O.CC3.O34.N25 |
CNC(=O)c1sc(-c2ccc(F)c(C)c2)nc1C | 1051684 | [C][N][C][=Branch1][C][=O][C][S][C][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][C][=C][Ring1][Branch2][=N][C][=Ring1][=N][C] | c15ccc(F)c(C)c1.c14sc5nc1C.C34=O.CN3 |
CN(CC(=O)NC(C)(C)C#N)S(=O)(=O)c1ccccc1 | 1233228 | [C][N][Branch1][S][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][#N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | S5(=O)(=O)c1ccccc1.C4(C)(C)C#N.C3C2=O.CN35.N24 |
O=C(c1ccncc1)N1CCCN(C(=O)c2cc(Cl)ccn2)CC1 | 1560709 | [O][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=N][Ring1][#Branch1][C][C][Ring1][S] | N13CCCN4CC1.c15cc(Cl)ccn1.c16ccncc1.O=C36.C45=O |
COc1cccc(C(=O)N(CCC#N)CC(C)(C)C)c1OC | 1204998 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][#N][C][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][C][O][C] | c13cccc7c14.C6C(C)(C)C.C5CC#N.C27=O.N256.CO3.O4C |
CN(Cc1cnn(C)c1)C(=O)C1CC(=O)N(Cc2ccccn2)C1 | 600808 | [C][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=N] | C15CC(=O)N6C1.c18cnn(C)c1.c17ccccn1.CN34.C35=O.C48.C67 |
CCOC(=O)c1cn[nH]c1-c1cc(Cl)cc(Cl)c1 | 1001232 | [C][C][O][C][=Branch1][C][=O][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2] | c15cc(Cl)cc(Cl)c1.c14cn[nH]c15.C24=O.CC3.O23 |
CC(=O)N1CCC(NC(=O)c2cccc(Nc3ncccn3)c2)CC1 | 600085 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][N][C][=N][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=N][C][C][Ring2][Ring1][=Branch1] | N14CCC8CC1.c19cccc7c1.c16ncccn1.CC4=O.C59=O.N58.N67 |
O=C(Cc1ccc[nH]1)NCCNC(=O)c1ccc(F)cc1 | 1375771 | [O][=C][Branch1][=Branch2][C][C][=C][C][=C][NH1][Ring1][Branch1][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16ccc(F)cc1.c17ccc[nH]1.O=C2C7.C4C5.C36=O.N24.N35 |
O=C(NCCc1ccccc1)C1CNc2ccccc2O1 | 52836 | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | C15CNc2ccccc2O1.c16ccccc1.O=C35.C4C6.N34 |
O=C(Cc1c[nH]c2ccccc12)OCc1cc(=O)n2ccsc2n1 | 114359 | [O][=C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][O][C][C][=C][C][=Branch1][C][=O][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][#Branch2] | c15cc(=O)n2ccsc2n1.c16c[nH]c2ccccc12.O=C3C6.O34.C45 |
O=C(NCc1cc(=O)oc2ccc(F)cc12)c1ccco1 | 551401 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][=C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][N][Ring1][#Branch1][C][=C][C][=C][O][Ring1][Branch1] | c16cc(=O)oc2ccc(F)cc12.c15ccco1.O=C35.N34.C46 |
Cc1nc(CCNC(=O)C2Cc3ccccc3CN2C)cc(=O)[nH]1 | 1452603 | [C][C][=N][C][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][#Branch2][C][=C][C][=Branch1][C][=O][NH1][Ring2][Ring1][#Branch1] | C16Cc2ccccc2CN1C.Cc1nc7cc(=O)[nH]1.C7C5.C46=O.N45 |
COc1ccccc1C(NC(=O)NC1CCCCC1)c1nccn1C | 933720 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=N][C][=C][N][Ring1][Branch1][C] | c14ccccc18.C16CCCCC1.c17nccn1C.C578.C23=O.CO4.N25.N36 |
CC(=O)N1CC(NC(=O)c2cnc3ccc(C)cn23)C1 | 1398050 | [C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][Branch1][C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][C][Ring1][P] | c17cnc2ccc(C)cn12.N14CC6C1.CC4=O.C57=O.N56 |
COc1ccnc(NC(=O)c2cc(F)ccc2Br)c1 | 1370803 | [C][O][C][=C][C][=N][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Br][=C][Ring1][P] | c16cc(F)ccc1Br.c14ccnc5c1.C36=O.CO4.N35 |
CC(C)CNS(=O)(=O)c1ccc(C(=O)CC(C)C)cc1 | 1673087 | [C][C][Branch1][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][=C][Ring1][N] | S3(=O)(=O)c1ccc4cc1.C4(=O)CC(C)C.CC(C)C2.N23 |
CCc1onc(C)c1NC(=O)CCCc1nc(-c2cccs2)no1 | 1326353 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2] | c15onc(C)c14.C3(=O)CCC6.c16nc7no1.c17cccs1.CC5.N34 |
CC(C)CC(=O)N1CCC(NC(=O)Cc2ccc3c(c2)CCC3)CC1 | 808468 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1] | c17ccc2c(c1)CCC2.N14CCC6CC1.CC(C)CC4=O.C5(=O)C7.N56 |
O=C(Nc1cccc2cccnc12)C1CCCN(C(=O)NC2CC2)C1 | 594706 | [O][=C][Branch1][S][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][C][C][N][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][Ring1][N] | c16cccc2cccnc12.C18CCCN4C1.O=C38.C45=O.C17CC1.N36.N57 |
O=C(CCC1CCCN(C(=O)c2ccco2)C1)N1CCCC1 | 235351 | [O][=C][Branch2][Ring1][Branch2][C][C][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][=N][N][C][C][C][C][Ring1][Branch1] | C16CCCN4C1.O=C3CC6.c15ccco1.N13CCCC1.C45=O |
Cc1ccnc(NC(=O)c2nn(-c3ccccc3F)c(C)cc2=O)c1 | 187709 | [C][C][=C][C][=N][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Branch1][C][C][=C][C][Ring1][=C][=O][=C][Ring2][Ring1][Branch2] | c16nn7c(C)cc1=O.Cc1ccnc5c1.c17ccccc1F.C46=O.N45 |
CCOC(=O)C1CCOc2c(ccc3ccccc23)C1=O | 848361 | [C][C][O][C][=Branch1][C][=O][C][C][C][O][C][=C][Branch1][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring1][#C][=O] | C16CCOc2c(ccc3ccccc23)C1=O.C46=O.CC5.O45 |
N#CC1(NC(=O)C2CCN(CC(F)(F)F)CC2)CCCC1 | 1566200 | [N][#C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][O][C][C][C][C][Ring2][Ring1][Ring1] | N#CC14CCCC1.C16CCN5CC1.C5C(F)(F)F.C36=O.N34 |
O=C(Cn1cccnc1=O)Nc1cc2c(cc1F)CCC(=O)N2 | 381157 | [O][=C][Branch1][O][C][N][C][=C][C][=N][C][Ring1][=Branch1][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][C][C][C][=Branch1][C][=O][N][Ring1][#Branch2] | c14cc2c(cc1F)CCC(=O)N2.n15cccnc1=O.O=C3C5.N34 |
CCN(Cc1cccc(F)c1)C(=O)CNS(C)(=O)=O | 671689 | [C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][N][S][Branch1][C][C][=Branch1][C][=O][=O] | c17cccc(F)c1.C2(=O)C5.S6(C)(=O)=O.N234.CC3.C47.N56 |
CCC(C)(CC)NC(=O)NCC1CN2CCCCC2CO1 | 1739926 | [C][C][C][Branch1][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][O][Ring1][#Branch2] | C17CN2CCCCC2CO1.CCC5(C)CC.C34=O.N35.N46.C67 |
CCC(CNC(=O)C1CCCN1C(=O)C1CC1)c1ccccc1 | 1056804 | [C][C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] | C15CCCN13.c17ccccc1.CCC7C4.C25=O.C36=O.C16CC1.N24 |
COc1cc(CNC2COc3ccccc3C2)c(Cl)cc1O | 1624795 | [C][O][C][=C][C][Branch1][P][C][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][Ring1][O] | C16COc2ccccc2C1.c14cc7c(Cl)cc1O.CO4.C57.N56 |
CCOC(=O)CN(C)Cc1ccccc1Br | 733998 | [C][C][O][C][=Branch1][C][=O][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | c16ccccc1Br.C2(=O)C4.N45C.CC3.O23.C56 |
COc1ccc(-c2cc(C(=O)N3CCOCC3C3CC3)[nH]n2)cc1 | 1736843 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][S][C][=C][Ring2][Ring1][=Branch1] | c15ccc8cc1.N14CCOCC17.c18cc6[nH]n1.C46=O.C17CC1.CO5 |
COc1cc2c(cc1OC)CN(C(=O)Cc1ccc(C)s1)CC2 | 1671008 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1] | c14cc2c(cc15)CN3CC2.c16ccc(C)s1.C3(=O)C6.CO4.O5C |
O=C(NCc1nncn1C1CC1)Nc1ccccc1F | 1089934 | [O][=C][Branch1][#C][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c15ccccc1F.c16nncn17.O=C23.C17CC1.N24.C46.N35 |
CC(NS(C)(=O)=O)c1nc(C2CC2)nn1-c1ccc(Cl)cc1 | 879555 | [C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][N][Ring1][Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15nc7nn16.c16ccc(Cl)cc1.S4(C)(=O)=O.CC35.C17CC1.N34 |
CC(CNC(=O)c1sccc1C#N)c1nc(-c2ccccc2)no1 | 1736623 | [C][C][Branch1][S][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C][#N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O] | c15sccc1C#N.c16nc7no1.c17ccccc1.CC6C4.C35=O.N34 |
COc1ccccc1-c1nccn1Cc1ccc(O)cc1 | 1254176 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | c12ccccc15.c14ccc(O)cc1.c15nccn13.CO2.C34 |
Cc1ccc(C(=O)NCCCNc2ccc(N)cn2)cc1 | 977059 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][C][=C][C][=C][Branch1][C][N][C][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | Cc1ccc7cc1.c16ccc(N)cn1.C4CC5.C37=O.N34.N56 |
N#Cc1ccc(C(=O)NCC2(c3ccccc3)CCOCC2)cc1 | 292233 | [N][#C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C][C][Ring1][N][C][=C][Ring2][Ring1][=Branch1] | N#Cc1ccc6cc1.C178CCOCC1.c18ccccc1.C46=O.N45.C57 |
Cc1ccc(-c2cc(C(=O)N(C)C(C)C)on2)cc1 | 1207584 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][O][N][=Ring1][N][C][=C][Ring2][Ring1][C] | Cc1ccc6cc1.c16cc5on1.C35=O.N34C.C4(C)C |
Cc1nc(C2CN(S(C)(=O)=O)CCO2)cc(N2CCOCC2)n1 | 1030190 | [C][C][=N][C][Branch2][Ring1][Ring1][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][O][Ring1][#Branch2][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1] | Cc1nc4cc5n1.C15CN3CCO1.N14CCOCC1.S3(C)(=O)=O |
O=C(NCc1nncn1C1CC1)C1(c2ccccc2)CCOCC1 | 1356846 | [O][=C][Branch1][#C][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C][C][Ring1][N] | C158CCOCC1.c16nncn17.c18ccccc1.O=C35.C17CC1.N34.C46 |
Cc1ccccc1NC(=O)CC1CSc2nc3c(c(=O)n21)CCC3 | 509960 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][S][C][=N][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Ring1][#Branch1][Ring1][#Branch2][C][C][C][Ring1][Branch2] | C4(=O)CC1CSc2nc3c(c(=O)n21)CCC3.Cc1ccccc15.N45 |
CC(C)c1ccc(CCC(=O)NCC2(C(N)=O)CCOCC2)cc1 | 732840 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][O][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1] | c17ccc8cc1.C156CCOCC1.C8CC3=O.CC7C.C5(N)=O.N34.C46 |
COc1ccc(C(=O)Cn2cnc3sc(C)cc3c2=O)c(OC)c1 | 1343115 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][N][C][=N][C][S][C][Branch1][C][C][=C][C][=Ring1][=Branch1][C][Ring1][#Branch2][=O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | n17cnc2sc(C)cc2c1=O.c14ccc6c5c1.C6(=O)C7.CO4.O5C |
CC(C)n1nccc1NS(=O)(=O)c1ccccc1S(C)(=O)=O | 900379 | [C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | S2(=O)(=O)c1ccccc1S(C)(=O)=O.n14nccc13.CC4C.N23 |
CCN(CC)C(=O)N1CCN(C(=O)c2c(F)cccc2F)CC1 | 564847 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][C][Ring1][S] | c18c(F)cccc1F.N14CCN5CC1.N367.C34=O.C58=O.CC6.C7C |
CCC(=O)Nc1ccc(NCC(=O)N(C)c2ccccc2)cc1 | 897546 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c16ccc7cc1.c18ccccc1.CCC3=O.C5C4=O.N48C.N36.N57 |
Cc1nn(C(=O)CC(C)C)c(C)c1S(=O)(=O)N1CCCC1 | 1782366 | [C][C][=N][N][Branch1][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | Cc1nn(C(=O)CC(C)C)c(C)c1S2(=O)=O.N12CCCC1 |
Cc1ccc(C(=O)NC(C#N)c2ccccc2C)cc1 | 705666 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring1] | Cc1ccc5cc1.c16ccccc1C.C46C#N.C35=O.N34 |
CN1C(=O)CC(C(=O)Nc2ccncc2)C1c1ccc2c(c1)OCO2 | 1470232 | [C][N][C][=Branch1][C][=O][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][#C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c16ccc2c(c1)OCO2.CN1C(=O)CC5C16.c14ccncc1.C35=O.N34 |
COc1ccc(CNC(=O)c2cncc(OC(C)C)c2)cc1OC | 867204 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2][O][C] | c15ccc%10cc17.c19cncc6c1.C39=O.C4(C)C.CO5.C8%10.N38.O46.O7C |
COCc1ccc(C(=O)NC(C)c2cc(OC)ccc2OC)o1 | 1535395 | [C][O][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][O][Ring2][Ring1][Ring2] | c1%10cc5ccc16.c19ccc8o1.C38=O.C7%10C.CO4.C49.N37.O5C.O6C |
COC(=O)c1cccc(Oc2ncnc3sccc23)c1 | 201813 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#C][O][C][=N][C][=N][C][S][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][=C][Ring1][S] | c15ncnc2sccc12.c17cccc6c1.C47=O.CO4.O56 |
CCOc1ncnc2c1CCN(C(=O)c1ccco1)CC2 | 1492680 | [C][C][O][C][=N][C][=N][C][=C][Ring1][=Branch1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=C] | c15ncnc2c1CCN3CC2.c16ccco1.C36=O.CC4.O45 |
Cc1ccccc1COC1CCN(S(=O)(=O)N(C)C)CC1 | 1428743 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][C][C][N][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][N] | C13CCN(S(=O)(=O)N(C)C)CC1.Cc1ccccc14.C24.O23 |
CCOC(=O)C(N)Cc1cnc(C(C)(C)C)nc1 | 1110248 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][N][C][C][=C][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=C][Ring1][#Branch2] | c15cnc4nc1.C2(=O)C(N)C5.C4(C)(C)C.CC3.O23 |
Cc1ccccc1OCC(=O)N(Cc1ccncc1)C1CC1 | 723322 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | Cc1ccccc14.c17ccncc1.C3C2=O.N256.C16CC1.O34.C57 |
Cc1csc(N2CCN(Cc3nnc(C4CC4)n3C)CC2C)n1 | 989724 | [C][C][=C][S][C][Branch2][Ring1][N][N][C][C][N][Branch1][P][C][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C][C][C][Ring1][S][C][=N][Ring2][Ring1][=Branch1] | N16CCN5CC1C.c17nnc8n1C.Cc1csc6n1.C18CC1.C57 |
COc1cc(-c2ccc(N3CCOCC3)cc2)cc(OC)c1OC | 1857343 | [C][O][C][=C][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2][O][C] | c14cc8cc5c16.c18ccc7cc1.N17CCOCC1.CO4.O5C.O6C |
Cn1cc(CN2CCCC(c3nncn3C)C2)c(-c2cccnc2)n1 | 1412653 | [C][N][C][=C][Branch2][Ring1][Ring2][C][N][C][C][C][C][Branch1][=Branch2][C][=N][N][=C][N][Ring1][Branch1][C][C][Ring1][N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring2][Ring1][Branch2] | Cn1cc5c7n1.N14CCCC6C1.c16nncn1C.c17cccnc1.C45 |
CCOc1ccc(CC(=O)OCn2nnc3ccccc3c2=O)cc1 | 28945 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][=Branch1] | n17nnc2ccccc2c1=O.c16ccc8cc1.C8C4=O.O4C7.CC5.O56 |
CC(C(=O)Nc1cccc(-c2nc(C3CC3)n[nH]2)c1)c1ccsc1 | 1181799 | [C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][NH1][Ring1][Branch2][=C][Ring1][=C][C][C][=C][S][C][=Ring1][Branch1] | c15cccc8c1.c18nc7n[nH]1.CC6C4=O.c16ccsc1.C17CC1.N45 |
CCC(NC(=O)c1c[nH]nc1-c1ccc(OC)cc1)c1nccs1 | 1236378 | [C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=N][C][=C][S][Ring1][Branch1] | c17ccc3cc1.c15c[nH]nc17.c16nccs1.CCC46.C25=O.N24.O3C |
CC(=O)N1CC2CCC(C1)N(C(=O)c1ccccc1-c1ncc[nH]1)C2 | 1544290 | [C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][Ring2][C][Ring1][#Branch1][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][NH1][Ring1][Branch1][C][Ring2][Ring1][Ring2] | N13CC2CCC(C1)N4C2.c15ccccc16.c16ncc[nH]1.CC3=O.C45=O |
C#CCN1CCN(CC(=O)N(C)C(C)c2cc3ccccc3o2)CC1 | 1367503 | [C][#C][C][N][C][C][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][Ring2][Ring1][=Branch1] | c18cc2ccccc2o1.N15CCN6CC1.C6C4=O.C#CC5.N47C.C78C |
CNC(=O)NCC(=O)NC1CCCC(C2CC2)C1 | 1377110 | [C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2] | C17CCCC(C2CC2)C1.C6C5=O.C34=O.CN3.N46.N57 |
Cc1cccc(CN(Cc2ccccc2)C(=O)c2cnn(C)c2N)n1 | 1549304 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][=N][Ring2][Ring1][Branch2] | Cc1cccc7n1.c16cnn(C)c1N.c18ccccc1.N345.C36=O.C47.C58 |
NC(=O)c1ccc(S(=O)(=O)NCCCc2cccc(F)c2)cc1 | 927466 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | c15ccc(S4(=O)=O)cc1.c16cccc(F)c1.C3CC6.NC5=O.N34 |
Cc1ccccc1NC(=O)C1CCCN1C(=O)c1ccc(Cl)cc1 | 331066 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | Cc1ccccc14.c16ccc(Cl)cc1.C15CCCN13.C25=O.C36=O.N24 |
CCCNC(=O)c1cccc(NC(=O)NC(CC)CO)c1 | 1110170 | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][C][C][O][=C][Ring1][#C] | c18cccc7c1.C6(CC)CO.CCC5.C28=O.C34=O.N25.N37.N46 |
CN(CCCc1ccccc1)C(C(N)=O)c1ccc(F)cc1 | 1137151 | [C][N][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc(F)cc1.c14ccccc1.C35C(N)=O.C2CC4.CN23 |
CN(C)S(=O)(=O)NCC1(c2cccc(Br)c2)CCC1 | 659073 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][C][C][Ring1][O] | CN(C)S(=O)(=O)N3.c15cccc(Br)c1.C145CCC1.C34 |
CN(CCNC(=O)c1cccc(-n2cccn2)c1)S(C)(=O)=O | 1506497 | [C][N][Branch2][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O][S][Branch1][C][C][=Branch1][C][=O][=O] | c17cccc8c1.n18cccn1.S6(C)(=O)=O.CN46.C4C5.C37=O.N35 |
Cc1cc(C)n(-c2ccc(-c3noc(C4=COCCC4)n3)cn2)n1 | 1746499 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][=N][C][=C][C][=C][Branch2][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][=C][O][C][C][C][Ring1][=Branch1][=N][Ring1][O][C][=N][Ring1][P][N][=Ring2][Ring1][#Branch1] | c16noc(C2=COCCC2)n1.Cc1cc(C)n5n1.c15ccc6cn1 |
COC(=O)CCN(C)S(=O)(=O)Cc1cccc(N)c1 | 572411 | [C][O][C][=Branch1][C][=O][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1] | c15cccc(N)c1.C2(=O)CC3.S4(=O)(=O)C5.N34C.CO2 |
COc1ccc(CC(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)cc1 | 748398 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][NH1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][Branch1] | c15cc7c[nH]c1=O.c14ccc6cc1.C6C3=O.C7(F)(F)F.CO4.N35 |
CCCNC(=O)C1CCN(c2ccc(-c3cccc(F)c3)nn2)CC1 | 462834 | [C][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][=N][Ring1][=N][C][C][Ring2][Ring1][Ring1] | C17CCN6CC1.c16ccc8nn1.c18cccc(F)c1.CCC5.C47=O.N45 |
Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)NCCc1ccccn1 | 232647 | [C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | Cc1nn7c(C)c15.c17ccc(F)cc1.c16ccccn1.C35=O.C4C6.N34 |
CC(C)NC(=O)Cn1nnc(-c2ccc(Cl)cc2)n1 | 44438 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][N] | c16ccc(Cl)cc1.n15nnc6n1.C3(=O)C5.CC4C.N34 |
Cc1cc(C)cc(N(C)CC(=O)NCC(C)(C)N2CCOCC2)c1 | 1227902 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1] | Cc1cc7cc(C)c1.N16CCOCC1.C5C6(C)C.C4C3=O.N47C.N35 |
CC(C)CCC(=O)N1CCN(C(=O)c2ccc(Cl)cc2O)CC1 | 1231969 | [C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C][C][Ring1][S] | c15ccc(Cl)cc1O.CC(C)CCC3=O.N13CCN4CC1.C45=O |
Cc1cccc2c(=O)[nH]c(CN3CCCC3c3cccn3C)nc12 | 783489 | [C][C][=C][C][=C][C][C][=Branch1][C][=O][NH1][C][Branch1][P][C][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][N][Ring1][Branch1][C][=N][C][Ring2][Ring1][#Branch1][=Ring2][Ring1][Ring1] | Cc1cccc2c(=O)[nH]c5nc12.N14CCCC16.c16cccn1C.C45 |
Cc1cc(-c2c(O)c3ccccc3n(C)c2=O)nn1-c1ccccc1 | 118266 | [C][C][=C][C][Branch2][Ring1][=Branch1][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring1][N][=O][=N][N][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15c(O)c2ccccc2n(C)c1=O.Cc1cc5nn14.c14ccccc1 |
COC(=O)COc1ccc(S(=O)(=O)N(C)C2CCCC2)cc1 | 632027 | [C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][S] | c15ccc(S6(=O)=O)cc1.C17CCCC1.C3(=O)C4.N67C.CO3.O45 |
CCC(CC)(CO)NC(=O)Nc1ccc(Oc2cccnc2)nc1 | 1363357 | [C][C][C][Branch1][Ring1][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][=N] | CCC7(CC)CO.c18ccc5nc1.c16cccnc1.C34=O.N37.N48.O56 |
COc1ccc(CCNC(=O)NC2CCCC2)cc1 | 252084 | [C][O][C][=C][C][=C][Branch1][S][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][P] | c15ccc8cc1.C17CCCC1.C8C6.C34=O.CO5.N36.N47 |
CC(C)(CNC(=O)c1cccc(-n2cnnn2)c1)N1CCOCC1 | 927149 | [C][C][Branch1][C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][O][N][C][C][O][C][C][Ring1][=Branch1] | c16cccc7c1.N14CCOCC1.CC4(C)C5.n17cnnn1.C36=O.N35 |
O=C(c1ccccc1O)N1CCOC(c2ccc(F)cc2)C1 | 415466 | [O][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][C][C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N] | c14ccccc1O.N13CCOC5C1.c15ccc(F)cc1.O=C34 |
Cc1nc2c(c(C)nn2C)c(C)c1CCC(=O)Nc1nccs1 | 1784128 | [C][C][=N][C][=C][Branch1][#Branch2][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][C][Branch1][C][C][=C][Ring1][N][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1] | Cc1nc2c(c(C)nn2C)c(C)c15.C5CC3=O.c14nccs1.N34 |
COc1ccnc(NC(=O)c2ccc(OCC3CC3)nc2)c1 | 1371429 | [C][O][C][=C][C][=N][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][N][=C][Ring1][O][=C][Ring2][Ring1][Ring2] | c17ccnc8c1.c19ccc6nc1.C49=O.C1%10CC1.CO7.N48.O56.C5%10 |
CCc1ccc(NC(=O)CCSc2nccn2C)cc1 | 117250 | [C][C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][S][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][Ring2][Ring1][C] | c16ccc5cc1.c17nccn1C.C3(=O)CC4.CC6.N35.S47 |
O=C(NCCc1cccnc1)c1cn(-c2ccccc2)nn1 | 1008791 | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O] | c16cccnc1.c15cn7nn1.c17ccccc1.O=C35.C4C6.N34 |
Cc1ccc(C(=O)NCc2cn3ccsc3n2)cc1 | 102712 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2][C][=C][Ring2][Ring1][C] | c17cn2ccsc2n1.Cc1ccc6cc1.C46=O.N45.C57 |
O=C(OCc1ncc(-c2ccc(Cl)cc2)o1)C1CCCO1 | 206210 | [O][=C][Branch2][Ring1][#Branch1][O][C][C][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][N][C][C][C][C][O][Ring1][Branch1] | c17ccc(Cl)cc1.c16ncc7o1.C15CCCO1.O=C35.O34.C46 |
O=C1CCC(C(=O)NC2(c3ccc(Br)cc3)CC2)CN1 | 895753 | [O][=C][C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2][C][N][Ring2][Ring1][Ring1] | O=C1CCC6CN1.c17ccc(Br)cc1.C157CC1.C46=O.N45 |
O=C(c1cccnc1)N1CC(c2ccccc2)C2(CCNC2=O)C1 | 1512755 | [O][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Branch2][C][C][N][C][Ring1][Branch1][=O][C][Ring1][S] | N13CC5C2(CCNC2=O)C1.c14cccnc1.c15ccccc1.O=C34 |
CC(OC(=O)COc1ccccc1C(F)(F)F)c1ccccn1 | 1052802 | [C][C][Branch2][Ring1][Branch2][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][=N][Ring1][=Branch1] | c15ccccc17.c16ccccn1.C2(=O)C4.C7(F)(F)F.CC36.O23.O45 |
CC1CCCC1(C#N)NC(=O)c1ccc(-n2cnnc2)cc1 | 1486729 | [C][C][C][C][C][C][Ring1][Branch1][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][C][=C][Ring1][O] | CC1CCCC14C#N.c15ccc6cc1.n16cnnc1.C35=O.N34 |
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