SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCC(CC)C(O)CNC(=O)c1cc(OC)ccc1Br | 1718002 | [C][C][C][Branch1][Ring1][C][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][Br] | CCC(CC)C(O)C4.c15cc3ccc1Br.C25=O.N24.O3C |
CNc1nc(-c2ccc3c(c2)N(C)C(=O)C(C)O3)cs1 | 1584156 | [C][N][C][=N][C][Branch2][Ring1][#Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][O][Ring1][#Branch2][=C][S][Ring2][Ring1][C] | c15ccc2c(c1)N(C)C(=O)C(C)O2.c14nc5cs1.CN4 |
COc1ccc(NC(=O)c2ccc3c(c2)NC(=O)CS3)cc1 | 125859 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2] | c17ccc2c(c1)NC(=O)CS2.c15ccc6cc1.C47=O.CO5.N46 |
CCOc1ccc(-n2nnc(C#N)c2COC)cc1 | 838688 | [C][C][O][C][=C][C][=C][Branch1][#C][N][N][=N][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][C][O][C][C][=C][Ring1][S] | n17nnc(C#N)c16.c15ccc7cc1.CC3.O35.C46.O4C |
Cc1noc(CNC(=O)c2cccc(-c3ccoc3)c2)n1 | 1349181 | [C][C][=N][O][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][O][=N][Ring2][Ring1][Ring2] | c16cccc8c1.Cc1noc7n1.c18ccoc1.C46=O.C57.N45 |
O=C(NC1CCN(c2c(F)cccc2F)C1)C1CC1(Cl)Cl | 1303520 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][C][N][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][Ring1][=N][C][C][C][Ring1][Ring1][Branch1][C][Cl][Cl] | c14c(F)cccc1F.C15CCN4C1.C16CC1(Cl)Cl.O=C36.N35 |
O=C(c1ccc(C[S+]([O-])c2ccc(Cl)cc2)o1)N1CCCC1 | 141399 | [O][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][P][C][S+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][#C][N][C][C][C][C][Ring1][Branch1] | C5[S+]([O-])c1ccc(Cl)cc1.c14ccc5o1.N13CCCC1.O=C34 |
Cn1cc(NC(=O)C2(c3ccc4c(c3)OCCO4)CCCC2)cn1 | 1803656 | [C][N][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][C][C][Ring1][#C][C][=N][Ring2][Ring1][#Branch1] | c18ccc2c(c1)OCCO2.Cn1cc6cn1.C178CCCC1.C57=O.N56 |
Cc1ccc(C(=O)c2ccc(CN3CCOCC3)cc2)cc1 | 1824877 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=N][C][=C][Ring2][Ring1][Branch1] | Cc1ccc5cc1.c16ccc7cc1.N14CCOCC1.C56=O.C47 |
Cc1c(F)cccc1NC(=O)c1cccc(OCC(F)F)n1 | 1355755 | [C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=N][Ring1][O] | Cc1c5cccc1F.c16cccc4n1.C3C(F)F.C26=O.N25.O34 |
CCOc1ccc(OCC)c(Nc2cc(C)nc3ncnn23)c1 | 1771522 | [C][C][O][C][=C][C][=C][Branch1][Ring2][O][C][C][C][Branch2][Ring1][C][N][C][=C][C][Branch1][C][C][=N][C][=N][C][=N][N][Ring1][#Branch2][Ring1][Branch1][=C][Ring2][Ring1][Ring2] | c18cc(C)nc2ncnn12.c16ccc7c9c1.CC4.O46.O57.C5C.N89 |
OCCn1c(-c2cccc(O)c2)nc2ccccc21 | 496719 | [O][C][C][N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S] | n13c4nc2ccccc21.c14cccc(O)c1.OCC3 |
Cc1cccc(NC(=O)C2CC(=O)N(c3ccccc3C)C2)n1 | 1622728 | [C][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][=N][Ring2][Ring1][=Branch1] | Cc1cccc5n1.C16CC(=O)N7C1.c17ccccc1C.C46=O.N45 |
CC(=O)Nc1ncccc1OCc1nc(-c2sccc2C)oc1C | 921738 | [C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][=C][Branch1][=Branch2][C][S][C][=C][C][=Ring1][Branch1][C][O][C][=Ring1][O][C] | c16ncccc15.c17nc8oc1C.c18sccc1C.CC3=O.N36.O45.C47 |
CCOc1ccc(S(=O)(=O)NCc2ccncc2)cc1C | 124104 | [C][C][O][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][P][C] | c14ccc(S6(=O)=O)cc1C.c17ccncc1.CC3.O34.N56.C57 |
CCC(C)(C)C1CCC(NC(=O)c2nccnc2N)CC1 | 214998 | [C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C][C][Ring1][S] | C16CCC4CC1.c15nccnc1N.CCC6(C)C.C35=O.N34 |
CNC(=O)COC(=O)c1ccc(SCc2csc(C)n2)cc1 | 1051654 | [C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][S][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][C][=C][Ring1][=C] | c17ccc9cc1.c18csc(C)n1.C4(=O)C5.C37=O.CN4.O35.S69.C68 |
COc1cc(C(C)=O)ccc1OCC(=O)Nc1cccc(C(C)=O)c1 | 74747 | [C][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][C][=C][Ring1][=Branch2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][=Branch2] | c14cc7ccc15.c16cccc8c1.C3C2=O.C7(C)=O.C8(C)=O.CO4.O35.N26 |
CN(C)C(=O)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1 | 374545 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][=Ring1][P] | c14nc6n5n1.c15cccc(F)c1.c16cccs1.CN3C.C34=O |
Cc1ccc(CNC(=O)CC(NC(N)=O)c2cccs2)cc1F | 207126 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1][F] | Cc1ccc8cc1F.C3(=O)CC67.c17cccs1.C4(N)=O.C58.N35.N46 |
C=CCn1c(=NC(C)=O)sc2cccc(F)c21 | 87221 | [C][=C][C][N][C][=Branch1][#Branch1][=N][C][Branch1][C][C][=O][S][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Ring1][=C] | n13c(=NC(C)=O)sc2cccc(F)c21.C=CC3 |
C#CC(OC(=O)c1cc(N2CCNC2=O)ccc1F)C1CC1 | 1732520 | [C][#C][C][Branch2][Ring1][=Branch2][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][=C][C][=C][Ring1][N][F][C][C][C][Ring1][Ring1] | c15cc7ccc1F.N17CCNC1=O.C#CC46.C35=O.C16CC1.O34 |
O=C(Nc1nc[nH]n1)c1sccc1S(=O)(=O)N1CCCC1 | 1869268 | [O][=C][Branch1][=Branch2][N][C][N][=C][NH1][N][=Ring1][Branch1][C][S][C][=C][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | c15sccc1S3(=O)=O.c14nc[nH]n1.N13CCCC1.O=C25.N24 |
CNC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc(C)c1C | 107753 | [C][N][C][=Branch1][C][=O][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][C][Branch1][C][C][=C][Ring1][S][C] | c16c5sc(C)c1C.c17ccc(Cl)cc1.C36=O.C47=O.CN3.N45 |
O=C(NCC#Cc1cccc(Cl)c1)c1ccccn1 | 1521763 | [O][=C][Branch1][S][N][C][C][#C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] | C3C#Cc1cccc(Cl)c1.c14ccccn1.O=C24.N23 |
C=CCNS(=O)(=O)c1ccc(CNC(C)=O)s1 | 1041054 | [C][=C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][N][C][Branch1][C][C][=O][S][Ring1][#Branch2] | S5(=O)(=O)c1ccc6s1.C=CC3.C2(C)=O.N35.C46.N24 |
Cc1ccc(C(=O)N2CCC3(C=Cc4ccccc43)CC2)cn1 | 1507815 | [C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][Ring1][=C][C][=N][Ring2][Ring1][=Branch1] | N15CCC2(C=Cc3ccccc32)CC1.Cc1ccc6cn1.C56=O |
COc1ccccc1OCCn1c(CNC(C)=O)nc2ccccc21 | 522889 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C][Branch1][Branch2][C][N][C][Branch1][C][C][=O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C] | n18c9nc2ccccc21.c15ccccc16.C4C8.C3(C)=O.CO5.O46.C79.N37 |
Cc1noc(C)c1CNc1ccccc1OCC1CC1 | 1150267 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][Ring1][Ring1] | Cc1noc(C)c17.c15ccccc13.C16CC1.C47.N45.O23.C26 |
Cn1c(=O)oc2cc(NC(=O)NCCOc3ccccc3)ccc21 | 1158520 | [C][N][C][=Branch1][C][=O][O][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][#Branch1] | Cn1c(=O)oc2cc9ccc21.c17ccccc1.C45=O.C8C6.N49.N58.O67 |
Cc1cc(CN(Cc2ccc(C#N)cc2)Cc2cccc(F)c2)no1 | 856867 | [C][C][=C][C][Branch2][Ring1][=C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][O][Ring2][Ring1][Branch2] | c17ccc(C#N)cc1.c18cccc(F)c1.Cc1cc6no1.N345.C36.C47.C58 |
C=CCNc1nnc(S(=O)(=O)Cc2cccc(OC)c2)s1 | 1756384 | [C][=C][C][N][C][=N][N][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][S][Ring1][P] | c15nnc(S(=O)(=O)C6)s1.c16cccc3c1.C=CC4.N45.O3C |
CCC(=O)NCc1sc(-c2ccccc2C)nc1C | 1753720 | [C][C][C][=Branch1][C][=O][N][C][C][S][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=Ring1][N][C] | c15sc6nc1C.c16ccccc1C.CCC3=O.N34.C45 |
NC(=O)C1CCC(CNC(=O)Nc2ccc3c(c2)COC3)CC1 | 1426898 | [N][C][=Branch1][C][=O][C][C][C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2] | c17ccc2c(c1)COC2.C18CCC9CC1.NC8=O.C45=O.C69.N46.N57 |
COc1ccc(C(C)NS(=O)(=O)N2CCCCC2)cc1OC | 767845 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][O][C] | N5S(=O)(=O)N1CCCCC1.c13ccc6cc14.C56C.CO3.O4C |
O=C(Oc1ccc(NC(=O)C2CC2)cc1)c1cn[nH]n1 | 664288 | [O][=C][Branch2][Ring1][=Branch1][O][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N][C][C][=N][NH1][N][=Ring1][Branch1] | c15ccc6cc1.c17cn[nH]n1.O=C37.C48=O.C18CC1.O35.N46 |
Cn1ccnc(NC(=O)c2nc(-c3ccccc3)oc2C2CC2)c1=O | 1285839 | [C][N][C][=C][N][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring1][O][C][C][C][Ring1][Ring1][C][Ring2][Ring1][#Branch1][=O] | Cn1ccnc5c1=O.c16nc8oc17.c18ccccc1.C46=O.C17CC1.N45 |
Cn1c(=O)c2sccc2n(CC(=O)NC2CCCCC2)c1=O | 135097 | [C][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=O] | Cn1c(=O)c2sccc2n5c1=O.C14CCCCC1.C5C3=O.N34 |
CC(C)OCCCNC(=O)C1CC(=O)N(C2CC2)C1 | 588966 | [C][C][Branch1][C][C][O][C][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2] | C17CC(=O)N8C1.C5CC6.CC4C.C37=O.C18CC1.O45.N36 |
COC(=O)CN(C(=O)c1ccc(C)cc1C)C(C)C | 1655573 | [C][O][C][=Branch1][C][=O][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Branch1][C][C][C] | c16ccc(C)cc1C.C2(=O)C4.N345.C36=O.C5(C)C.CO2 |
Cc1cc(NC(=O)c2csc(-c3ccc4c(c3)OCO4)n2)no1 | 939108 | [C][C][=C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][Ring1][=C][=N][O][Ring2][Ring1][=Branch1] | c18ccc2c(c1)OCO2.Cc1cc6no1.c17csc8n1.C57=O.N56 |
CCSc1nnc(SCC(=O)c2ccccc2)s1 | 1759081 | [C][C][S][C][=N][N][=C][Branch1][#C][S][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#C] | c16nnc7s1.c15ccccc1.C4C5=O.CC3.S36.S47 |
CCOC(=O)CCCNC(=O)c1cnc2ccc(C)cn12 | 1381552 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][Branch1][C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1] | c17cnc2ccc(C)cn12.C3(=O)CCC6.C47=O.CC5.O35.N46 |
CCCn1nc(C(=O)Nc2cccc(Cl)c2)ccc1=O | 217432 | [C][C][C][N][N][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][Ring1][S][=O] | n16nc5ccc1=O.c14cccc(Cl)c1.CCC6.C35=O.N34 |
O=C1CN(C(=O)CCCc2cccs2)CCN1 | 365639 | [O][=C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][S][Ring1][Branch1][C][C][N][Ring1][S] | O=C1CN3CCN1.C3(=O)CCC4.c14cccs1 |
CCC(=O)N(Cc1cccs1)C1CCOC(C)(C)C1 | 33876 | [C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2] | C14CCOC(C)(C)C1.c15cccs1.CCC2=O.N234.C35 |
Cc1noc(C)c1CC(=O)Nc1cccc(Cn2ccnc2)c1 | 379947 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][=C][Ring1][N] | Cc1noc(C)c16.c14cccc7c1.n15ccnc1.C6C3=O.N34.C57 |
CC(C)c1nc(C2CCCN2Cc2nc3ccccc3c(=O)[nH]2)no1 | 1015844 | [C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][#Branch2][C][C][C][C][N][Ring1][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O][=N][O][Ring2][Ring1][=Branch1] | c16nc2ccccc2c(=O)[nH]1.c15nc7no1.C17CCCN14.CC5C.C46 |
O=C(COCc1ccccc1Cl)Nc1cc[nH]n1 | 692135 | [O][=C][Branch1][=N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][=C][NH1][N][=Ring1][Branch1] | c16ccccc1Cl.c15cc[nH]n1.O=C2C3.O34.C46.N25 |
CC(Cc1ccc(O)cc1)N(C)C(=O)c1ccc2nccnc2c1 | 1466239 | [C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c15ccc2nccnc2c1.c16ccc(O)cc1.CC4C6.N34C.C35=O |
N#CC(CCN1CCCc2ccccc21)NC1CC1 | 843458 | [N][#C][C][Branch1][P][C][C][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][C][Ring1][Ring1] | N14CCCc2ccccc21.N#CC3CC4.C15CC1.N35 |
CN(Cc1ccc2c(c1)OCO2)C(=O)C(O)c1ccccc1 | 1044889 | [C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccc2c(c1)OCO2.c16ccccc1.C3(=O)C6O.CN34.C45 |
CC(NC(N)=O)C(=O)N(CC1CCC1)CC(F)(F)F | 1726839 | [C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][C][C][Branch1][C][F][Branch1][C][F][F] | CC4C3=O.C6C(F)(F)F.C17CCC1.C2(N)=O.N356.N24.C57 |
Cc1nnc(CNc2ccc(Cl)cc2F)n1C | 1648052 | [C][C][=N][N][=C][Branch1][#C][C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][N][Ring1][#C][C] | c14ccc(Cl)cc1F.Cc1nnc5n1C.C35.N34 |
NS(=O)(=O)c1ccc(CNC(=O)Cc2ccsc2)cc1 | 249224 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][C][=C][S][C][=Ring1][Branch1][C][=C][Ring1][S] | NS(=O)(=O)c1ccc5cc1.c16ccsc1.C3(=O)C6.C45.N34 |
CN(C)C(=O)c1cccc(CN2CCn3c(nn(C)c3=O)C2)c1 | 1395628 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][N][C][C][N][C][=Branch1][#Branch2][=N][N][Branch1][C][C][C][Ring1][=Branch1][=O][C][Ring1][O][=C][Ring2][Ring1][C] | N15CCn2c(nn(C)c2=O)C1.c16cccc7c1.CN4C.C46=O.C57 |
O=C(Nc1ccncc1)c1cccc(S(=O)(=O)N2CCCCC2)c1 | 295979 | [O][=C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][#C] | c16cccc(S4(=O)=O)c1.c15ccncc1.N14CCCCC1.O=C36.N35 |
O=C1CCN(C(=O)c2ccc3c(c2)NC(=O)CO3)CC1 | 1248287 | [O][=C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][Ring1][Branch2][C][C][Ring2][Ring1][Ring1] | c15ccc2c(c1)NC(=O)CO2.O=C1CCN4CC1.C45=O |
CCCCn1nc(C(=O)Nc2ccn(C)n2)ccc1=O | 375733 | [C][C][C][C][N][N][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][=C][C][Ring1][#C][=O] | n16nc5ccc1=O.c14ccn(C)n1.CCCC6.C35=O.N34 |
CC(C)C(NC(=O)c1ccnc2c1OCO2)C(=O)N1CCOCC1 | 1174681 | [C][C][Branch1][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][O][C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | c16ccnc2c1OCO2.CC(C)C5C4=O.N14CCOCC1.C36=O.N35 |
O=C(Nc1cc[nH]n1)c1cccc(N2CCOC2=O)c1 | 1695932 | [O][=C][Branch1][=Branch2][N][C][C][=C][NH1][N][=Ring1][Branch1][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][=C][Ring1][N] | c15cccc6c1.N16CCOC1=O.c14cc[nH]n1.O=C35.N34 |
Cc1ccccc1NC(=O)COc1cccc2c(=O)n(C)ccc12 | 94382 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][Ring1][N][=Ring1][Branch2] | c15cccc2c(=O)n(C)ccc12.Cc1ccccc16.C3(=O)C4.N36.O45 |
CC(C)Nc1ccccc1S(=O)(=O)NC1CC1 | 462300 | [C][C][Branch1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] | c14ccccc1S3(=O)=O.CC2C.C15CC1.N24.N35 |
Cc1cc(C(=O)N2CCC(=O)Nc3ccccc32)no1 | 1338988 | [C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][=N][O][Ring2][Ring1][Ring1] | N14CCC(=O)Nc2ccccc21.Cc1cc5no1.C45=O |
CC(=O)NCCNC(=O)C(C)Sc1ccc(Cl)cc1 | 927072 | [C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c17ccc(Cl)cc1.C3(=O)C6C.CC2=O.C4C5.N24.N35.S67 |
Cc1c(N)c(=O)n(-c2cccc(C(F)(F)F)c2)n1C | 1638379 | [C][C][=C][Branch1][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][N][Ring1][P][C] | Cc1c(N)c(=O)n4n1C.c14cccc3c1.C3(F)(F)F |
CC(O)(CNC(=O)c1ccc(OC(F)(F)F)cc1)c1cccs1 | 1879520 | [C][C][Branch1][C][O][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][=C][C][=C][S][Ring1][Branch1] | c15ccc3cc1.CC6(O)C4.O3C(F)(F)F.c16cccs1.C25=O.N24 |
COC(=O)c1cc(-c2cccs2)nc2c(Cl)c(C)nn12 | 478612 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][C][=C][Branch1][C][Cl][C][Branch1][C][C][=N][N][Ring1][S][Ring1][#Branch1] | c14cc5nc2c(Cl)c(C)nn12.c15cccs1.C34=O.CO3 |
CC(CNc1oc(-c2cccc(F)c2)nc1C#N)N1CCOCC1 | 1522209 | [C][C][Branch2][Ring1][=Branch2][C][N][C][O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][C][=Ring1][N][C][#N][N][C][C][O][C][C][Ring1][=Branch1] | c15oc6nc1C#N.c16cccc(F)c1.N13CCOCC1.CC3C4.N45 |
CCNC(=O)c1ccc(NC(=O)c2scnc2C2CC2)cc1 | 1347525 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][P] | c18ccc6cc1.c17scnc19.C38=O.C47=O.C19CC1.CC5.N35.N46 |
O=C(Nc1ccc(OC2CCOC2)cc1)N1CCOCC1C1CC1 | 1361761 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][O][C][C][C][O][C][Ring1][Branch1][C][=C][Ring1][N][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c17ccc6cc1.N14CCOCC18.C15CCOC1.O=C34.C18CC1.N37.O56 |
Cc1nn(C)cc1CN(C)C(=O)c1cccc(Oc2ccccc2)c1 | 1628838 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N] | Cc1nn(C)cc18.c17cccc4c1.c15ccccc1.N36C.C37=O.C68.O45 |
CCc1ncc(C(=O)NC(C)C(=O)NC(C)(C)C)s1 | 682615 | [C][C][C][=N][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][S][Ring1][P] | c17ncc6s1.C4(C)C3=O.C5(C)(C)C.C26=O.CC7.N24.N35 |
COc1ccccc1CNC1COc2c(cccc2OC)C1 | 1155447 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][O][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][N] | C16COc2c4cccc2C1.c13ccccc17.CO3.C57.N56.O4C |
CN(C)C(=O)N1CCN(C(=O)c2ccnc(OC3CCC3)c2)CC1 | 1908649 | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O][C][C][Ring2][Ring1][Ring1] | N15CCN6CC1.c19ccnc7c1.C18CCC1.CN4C.C45=O.C69=O.O78 |
COc1cc(C)c(C(O)Cn2cc(N)cn2)cc1C(C)C | 1120874 | [C][O][C][=C][C][Branch1][C][C][=C][Branch1][S][C][Branch1][C][O][C][N][C][=C][Branch1][C][N][C][=N][Ring1][=Branch1][C][=C][Ring1][S][C][Branch1][C][C][C] | c13cc(C)c5cc16.n14cc(N)cn1.C5(O)C4.C6(C)C.CO3 |
Cc1ccc(NC(=O)NCc2cccc(Cn3ccnc3)c2)cc1F | 582758 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][=C][Ring1][N][C][=C][Ring2][Ring1][#Branch1][F] | Cc1ccc7cc1F.c19cccc%10c1.n18ccnc1.C45=O.N47.N56.C69.C8%10 |
Cc1cc(C)n(CC2CCCCN2C(=O)c2cccn(C)c2=O)n1 | 991091 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#Branch2][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][Branch1][C][C][C][Ring1][#Branch1][=O][N][=Ring2][Ring1][#Branch1] | c14cccn(C)c1=O.Cc1cc(C)n5n1.C16CCCCN13.C34=O.C56 |
CCOc1ccc(C2=CCN(C(=O)c3cccc(C)n3)CC2)cc1 | 1416758 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | c16ccc(C2=CCN4CC2)cc1.c17cccc(C)n1.C47=O.CC5.O56 |
O=C(c1ccc2c(c1)OCO2)N1CCn2cnnc2C1 | 875984 | [O][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C][N][C][=N][N][=C][Ring1][Branch1][C][Ring1][=Branch2] | c14ccc2c(c1)OCO2.N13CCn2cnnc2C1.O=C34 |
COc1cc(NC(=O)N(Cc2ccccc2)C2CC2)cc(OC)c1 | 1881364 | [C][O][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | c15cc6cc8c1.c1%10ccccc1.C34=O.N479.C19CC1.CO5.N38.C7%10.O6C |
O=C(c1cnc(-c2ccco2)s1)N1CCN(CCO)CC1 | 1207719 | [O][=C][Branch1][P][C][=C][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][S][Ring1][#Branch2][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2] | N13CCN4CC1.c15cnc6s1.c16ccco1.O=C35.C4CO |
COC(=O)c1c(C)[nH]c(C(=O)COc2ncnc3ccccc23)c1C | 513798 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][O][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Ring2][C] | c16ncnc2ccccc12.c18c(C)[nH]c7c1C.C7(=O)C5.C48=O.CO4.O56 |
Cc1nc(CSc2ccccc2C(=O)OCc2cnn(C)c2)no1 | 1844496 | [C][C][=N][C][Branch2][Ring1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=N][O][Ring2][Ring1][#Branch1] | c19ccccc16.Cc1nc7no1.c18cnn(C)c1.C36=O.C57.S59.O34.C48 |
Cc1ccc(NC(=O)c2cnc(N3CCCC3)nc2C)cc1 | 281335 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][Ring1][O][C][C][=C][Ring2][Ring1][Branch1] | c17cnc5nc1C.Cc1ccc6cc1.N15CCCC1.C47=O.N46 |
COc1cc(NC(=O)c2cnccn2)ccc1-n1cnnn1 | 1763499 | [C][O][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][=C][C][=C][Ring1][#C][N][C][=N][N][=N][Ring1][Branch1] | c14cc5ccc17.c16cnccn1.n17cnnn1.C36=O.CO4.N35 |
CCc1cccc(CC)c1NS(=O)(=O)N(C)C | 514956 | [C][C][C][=C][C][=C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C] | c13cccc4c12.N2S(=O)(=O)N(C)C.CC3.C4C |
O=C(c1cc(-c2cccs2)n[nH]1)N1CCCC(n2cccn2)C1 | 892904 | [O][=C][Branch1][P][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][NH1][Ring1][#Branch2][N][C][C][C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][O] | N13CCCC5C1.c14cc6n[nH]1.c16cccs1.n15cccn1.O=C34 |
CC(=O)c1cccc(S(=O)(=O)Nc2ccccc2)c1 | 1601146 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S] | c15cccc(S3(=O)=O)c1.c14ccccc1.CC5=O.N34 |
CCOc1ccc(C(=O)N2CCN(c3cccc(C)c3)CC2)cc1 | 737294 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Branch1] | c16ccc8cc1.N14CCN7CC1.c17cccc(C)c1.C48=O.CC5.O56 |
Cc1ccc(CNC(=O)Nc2cnc3c(c2)c(C)nn3C)c(C)c1 | 632462 | [C][C][=C][C][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][N][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][=N][N][Ring1][#Branch1][C][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1] | c17cnc2c(c1)c(C)nn2C.Cc1ccc8c(C)c1.C45=O.C68.N46.N57 |
O=C(Cc1ccc[nH]1)Nc1ccc(-n2cccn2)cc1 | 1336089 | [O][=C][Branch1][=Branch2][C][C][=C][C][=C][NH1][Ring1][Branch1][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O] | c14ccc6cc1.c15ccc[nH]1.n16cccn1.O=C3C5.N34 |
CCc1nn(-c2ccccc2)c(NC(=O)c2cccnc2OC)c1C | 758717 | [C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][Ring2][Ring1][=Branch1][C] | c17nn8c5c1C.c16cccnc14.c18ccccc1.C36=O.CC7.N35.O4C |
COC(=O)N(C)CC(=O)Nc1ccc(C)c2cn[nH]c12 | 1661882 | [C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][C][=N][NH1][C][Ring1][#Branch2][=Ring1][Branch1] | c17ccc(C)c2cn[nH]c12.C6C5=O.C34=O.N46C.CO3.N57 |
COC1CCN(C(=O)c2ccoc2C)CC1Cc1ccccc1 | 1501132 | [C][O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C][C][Ring1][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C14CCN3CC16.c15ccoc1C.c17ccccc1.C35=O.CO4.C67 |
CC(OC(=O)c1ccc(-n2ccnc2)cc1)C(C)(C)C#N | 1556728 | [C][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O][C][Branch1][C][C][Branch1][C][C][C][#N] | CC4C(C)(C)C#N.c15ccc6cc1.n16ccnc1.C35=O.O34 |
COc1ccc(S(=O)(=O)Oc2ccccc2F)cc1 | 285018 | [C][O][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring1][P] | c13ccc(S(=O)(=O)O4)cc1.c14ccccc1F.CO3 |
Cc1noc(C)c1CN(C)C(=O)Cn1c(C)csc1=O | 1556199 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][S][C][Ring1][=Branch1][=O] | Cc1noc(C)c15.n14c(C)csc1=O.C2(=O)C4.N23C.C35 |
Cn1nnc2cc(C(=O)Nc3ccccc3Cl)ccc21 | 1588988 | [C][N][N][=N][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][C][=C][Ring1][S][Ring2][Ring1][Ring1] | Cn1nnc2cc6ccc21.c15ccccc1Cl.C46=O.N45 |
COc1ccccc1OCCn1nnc(-c2ccccc2)n1 | 736355 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O] | c14ccccc15.n16nnc7n1.c17ccccc1.C3C6.CO4.O35 |
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