SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCCSc1ccccc1NC(=O)N1CCC(NC(C)=O)C1 | 1506074 | [C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Ring1][=Branch2] | c18ccccc16.N13CCC7C1.CCC5.C23=O.C4(C)=O.S58.N26.N47 |
Cc1ccc(OCc2cc(C(=O)NC(CO)C(C)C)no2)cc1C | 1608694 | [C][C][=C][C][=C][Branch2][Ring1][O][O][C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][Branch1][C][C][C][=N][O][Ring1][=C][C][=C][Ring2][Ring1][=Branch1][C] | Cc1ccc5cc1C.c18cc7no1.C6(CO)C(C)C.C37=O.O45.C48.N36 |
CC(C)(C)OC(=O)N1CCCC1C(=O)Nc1ccc(C(N)=O)cc1 | 133857 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2] | c16ccc8cc1.N13CCCC17.CC5(C)C.C23=O.C47=O.C8(N)=O.O25.N46 |
CC(C)NC(=O)c1cc(S(=O)(=O)N(C)c2ccccc2)cs1 | 135372 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][S] | c17cc(S5(=O)=O)cs1.c16ccccc1.CC4C.C37=O.N56C.N34 |
Cc1nnnn1CCC(=O)N1CCCCC1c1ccc(F)cc1 | 320064 | [C][C][=N][N][=N][N][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | N12CCCCC14.c14ccc(F)cc1.Cc1nnnn13.C3CC2=O |
CC(C)(C)COC(=O)C1CCCN1C(=O)OC(C)(C)C | 1195018 | [C][C][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | C17CCCN14.CC(C)(C)C5.C6(C)(C)C.C27=O.C34=O.O25.O36 |
Cc1ccc(Nc2nc(C(=O)NCc3ccccn3)cs2)cc1 | 90938 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=N][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][S][Ring1][#C][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc7cc1.c16nc8cs1.c19ccccn1.C48=O.N67.N45.C59 |
CCCc1cnc(C)nc1N1CCC(Cc2n[nH]c(=O)n2CC)CC1 | 976935 | [C][C][C][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N][C][C][C][Branch1][=C][C][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][C][Ring1][#C] | c17cnc(C)nc13.N13CCC6CC1.c15n[nH]c(=O)n14.CCC7.C56.C4C |
O=c1c2cccn2cnn1Cc1cccc(OC(F)F)c1 | 1454344 | [O][=C][C][=C][C][=C][N][Ring1][Branch1][C][=N][N][Ring1][=Branch2][C][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2] | O=c1c2cccn2cnn14.c15cccc3c1.O3C(F)F.C45 |
COCCOc1cccc(NC(=O)NCc2ccc3c(c2)CCC3)c1 | 1115143 | [C][O][C][C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | c1%11ccc2c(c1)CCC2.c18cccc%10c1.C6C7.C45=O.CO6.O78.N4%10.N59.C9%11 |
CC(=O)c1cccc(OCC(=O)Nc2ccc(Cl)cc2F)c1 | 81513 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][Ring1] | c16ccc(Cl)cc1F.c17cccc5c1.C4C3=O.CC7=O.O45.N36 |
CS(=O)(=O)N(CC(=O)Nc1ccc(F)cc1)c1cccc(F)c1 | 168824 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c16ccc(F)cc1.c15cccc(F)c1.CS4(=O)=O.C3C2=O.N345.N26 |
COCC(=O)Nc1cc(N2CCCC2=O)ccc1Cl | 563890 | [C][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][C][=C][Ring1][N][Cl] | c15cc6ccc1Cl.N16CCCC1=O.C4C3=O.CO4.N35 |
CCOC(=O)CC(NC)C(=O)c1ccc(C)c(C)c1 | 976732 | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][Ring1][N][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2] | C2(=O)CC4C5=O.c15ccc(C)c(C)c1.CC3.O23.N4C |
CC(=O)c1ccc(NC(=O)Cn2c(=O)oc3ccccc32)cc1 | 65910 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | n17c(=O)oc2ccccc21.c16ccc5cc1.C4(=O)C7.CC6=O.N45 |
CNC(=O)c1ccccc1NC(=O)COc1ccc(C)c(C)c1 | 178983 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2] | c15ccc(C)c(C)c1.c17ccccc16.C3(=O)C4.C27=O.CN2.N36.O45 |
CSc1ccccc1C(=O)NCc1nc(-c2cccc(C)c2)no1 | 1682117 | [C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=N][O][Ring1][N] | c17ccccc15.c18cccc(C)c1.c16nc8no1.C35=O.CS7.N34.C46 |
N#Cc1cccnc1N1CCCN(C(=O)C2COCCO2)CC1 | 1843904 | [N][#C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][O][C][C][O][Ring1][=Branch1][C][C][Ring1][#C] | N#Cc1cccnc14.N14CCCN3CC1.C15COCCO1.C35=O |
Cc1ccccc1OCCN(C)C(=O)c1cc(C(N)=O)cs1 | 1666290 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][S][Ring1][Branch2] | Cc1ccccc14.c16cc7cs1.C3C5.N25C.C26=O.C7(N)=O.O34 |
CCc1nnc(NC(=O)c2ccccc2NC(=O)c2ccco2)s1 | 106193 | [C][C][C][=N][N][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][S][Ring2][Ring1][=Branch1] | c18ccccc16.c19nnc5s1.c17ccco1.C38=O.C47=O.CC9.N35.N46 |
CCNC(=O)c1ccc(CNC(=O)Nc2cc(C)cc(C)c2)cc1 | 614561 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1] | c18cc(C)cc(C)c1.c19ccc%10cc1.C39=O.C45=O.CC6.N36.C7%10.N47.N58 |
O=C(C1COc2ccccc2O1)N1CCCC1c1cccs1 | 166913 | [O][=C][Branch1][#C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1] | C14COc2ccccc2O1.N13CCCC15.c15cccs1.O=C34 |
CCn1c(=NC(=O)CNC(C)=O)[nH]c2cc(Br)ccc21 | 1424590 | [C][C][N][C][=Branch1][=N][=N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=O][NH1][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][C] | n15c(=NC(=O)C4)[nH]c2cc(Br)ccc21.C3(C)=O.CC5.N34 |
O=C(C1CCCO1)N(Cc1cccs1)C1CC1 | 1819696 | [O][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][C][Ring1][Ring1] | C15CCCO1.c16cccs1.O=C25.N234.C14CC1.C36 |
CNC(=O)CS(=O)(=O)c1nnc(-c2cccs2)n1C1CC1 | 1727470 | [C][N][C][=Branch1][C][=O][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] | C3(=O)CS(=O)(=O)c1nnc5n14.c15cccs1.C14CC1.CN3 |
COc1cc(C)ccc1NC(=O)NCc1ccc(OC)c(OC)c1 | 770437 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | c14cc(C)ccc18.c19ccc5c6c1.C23=O.CO4.N28.N37.C79.O5C.O6C |
Cn1ccc(NC(=O)C2CCCc3ccccc32)n1 | 436279 | [C][N][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=N][Ring2][Ring1][C] | C4(=O)C1CCCc2ccccc21.Cn1ccc5n1.N45 |
O=C(CNC(=O)c1ccc2c(n1)NC(=O)CC2)Nc1ccc(F)cc1 | 1173391 | [O][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][Ring1][Branch2][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c17ccc2c(n1)NC(=O)CC2.c16ccc(F)cc1.O=C3C5.C47=O.N45.N36 |
CC(C1CC1)N(C(=O)Cn1cnc2ccsc2c1=O)C1CC1 | 740997 | [C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][N][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][C][C][C][Ring1][Ring1] | n16cnc2ccsc2c1=O.C3(=O)C6.CC47.C17CC1.N345.C15CC1 |
COc1ccc(O)c(C(=O)NCCC(=O)N2CCCC2)c1 | 1892078 | [C][O][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][Ring1] | c15ccc(O)c7c1.C6CC4=O.N14CCCC1.C37=O.CO5.N36 |
O=C(c1ccc(F)cc1)C1CCCN1C(=O)Cc1ccccc1 | 714652 | [O][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccc(F)cc1.C13CCCN12.c15ccccc1.C2(=O)C5.O=C34 |
COc1ccc(OCC(=O)NCc2ccccc2CO)cc1 | 716553 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][Ring2][Ring1][Ring2] | c15ccc6cc1.c18ccccc19.C4C3=O.CO5.O46.N37.C78.C9O |
COc1ccc(CC(C#N)C(=O)N2CCC(C)CC2)c(OC)c1 | 791470 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c14ccc6c5c1.C6C(C#N)C3=O.N13CCC(C)CC1.CO4.O5C |
NC(=O)c1cc(-c2csc(NC(=O)COc3ccccc3)n2)c[nH]1 | 360643 | [N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][=Branch2][C][=C][S][C][Branch1][S][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][S][=C][NH1][Ring2][Ring1][Branch1] | c18cc9c[nH]1.c19csc7n1.c16ccccc1.C4(=O)C5.NC8=O.N47.O56 |
O=C(c1cc2ccccn2n1)N1CCN(c2ncccn2)CC1 | 543720 | [O][=C][Branch1][=C][C][C][=C][C][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | c15cc2ccccn2n1.N13CCN4CC1.c14ncccn1.O=C35 |
CN(CCCNC(=O)c1cc2cc(Cl)ccc2o1)S(C)(=O)=O | 443205 | [C][N][Branch2][Ring1][=Branch2][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][S][Branch1][C][C][=Branch1][C][=O][=O] | c17cc2cc(Cl)ccc2o1.C4CC5.S6(C)(=O)=O.CN46.C37=O.N35 |
CCC(CC)C(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1 | 332224 | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N] | c14ccc(S3(=O)=O)cc1.CCC(CC)C2=O.N3(C)C.N24 |
CCOc1cc(N2CCCN(C(=O)c3cccs3)CC2)ncn1 | 1757129 | [C][C][O][C][=C][C][Branch2][Ring1][#Branch1][N][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=C][=N][C][=N][Ring2][Ring1][Ring2] | N17CCCN4CC1.c16cc7ncn1.c18cccs1.C48=O.CC5.O56 |
Cc1cc(NC(=O)CS(=O)(=O)c2c[nH]c3ccccc23)no1 | 1762107 | [C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=N][O][Ring2][Ring1][Branch1] | C4(=O)CS(=O)(=O)c1c[nH]c2ccccc12.Cc1cc5no1.N45 |
CNC(=O)c1cccc(NCc2nc(-c3ccsc3)no2)c1C | 764897 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][C][=N][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][O][Ring1][#Branch2][=C][Ring2][Ring1][C][C] | c17cccc6c1C.c18nc9no1.c19ccsc1.C47=O.CN4.N56.C58 |
N#Cc1ccc(NC(=O)c2c[nH]c3ccc(F)cc3c2=O)cc1 | 432382 | [N][#C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][O][=O][C][=C][Ring2][Ring1][Branch1] | c16c[nH]c2ccc(F)cc2c1=O.N#Cc1ccc5cc1.C46=O.N45 |
CCCOc1c(Cl)cc(C(=O)Nc2nnc(C)s2)cc1Cl | 1817846 | [C][C][C][O][C][=C][Branch1][C][Cl][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][=C][Ring1][S][Cl] | c15c(Cl)cc7cc1Cl.c16nnc(C)s1.CCC4.C37=O.O45.N36 |
CC(C)NC(=O)C(C)Sc1nnnn1C1CC1 | 243152 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1] | c16nnnn15.C2(=O)C4C.CC3C.C15CC1.N23.S46 |
NC(=O)c1cnc(NC(=O)CCc2ccco2)s1 | 1535694 | [N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][O][Ring1][Branch1][S][Ring1][#C] | c15cnc4s1.C3(=O)CC6.c16ccco1.NC5=O.N34 |
COc1ccccc1CC(=O)Nc1nc(C)cs1 | 80287 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1] | c13ccccc15.c14nc(C)cs1.C5C2=O.CO3.N24 |
CCCCn1ncc(-c2ccc(C)cc2)c(C#N)c1=O | 1142641 | [C][C][C][C][N][N][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][Branch1][Ring1][C][#N][C][Ring1][#C][=O] | n13ncc4c(C#N)c1=O.c14ccc(C)cc1.CCCC3 |
Nc1cc(Cl)ccc1OCC(=O)Nc1ccc(F)cc1 | 306586 | [N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Nc1cc(Cl)ccc14.c15ccc(F)cc1.C3C2=O.O34.N25 |
O=C(CO)N1CCC2(CC(=O)N(c3cccc(F)c3)C2)C1 | 1495816 | [O][=C][Branch1][Ring1][C][O][N][C][C][C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][=N][C][Ring1][P] | N14CCC2(CC(=O)N5C2)C1.c15cccc(F)c1.O=C4CO |
CCOc1ccc(Cn2cc(Br)ccc2=O)nc1 | 1725081 | [C][C][O][C][=C][C][=C][Branch1][=C][C][N][C][=C][Branch1][C][Br][C][=C][C][Ring1][#Branch1][=O][N][=C][Ring1][#C] | n15cc(Br)ccc1=O.c14ccc6nc1.CC3.O34.C56 |
Cc1nn(C)c(C)c1CC(=O)OCC1CCC(=O)N1 | 1202154 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][O][C][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1] | Cc1nn(C)c(C)c15.C14CCC(=O)N1.C5C2=O.O23.C34 |
CCC(CC)NC(=O)CCNC(=O)c1ccsc1 | 384669 | [C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1] | CCC4CC.C2(=O)CC5.c16ccsc1.C36=O.N24.N35 |
CCCn1nc(C)c(C(=O)OCc2ccc(-n3ccnc3)nc2)c1C | 1460069 | [C][C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][=C][Ring1][O][=C][Ring2][Ring1][Branch1][C] | n17nc(C)c6c1C.c18ccc9nc1.n19ccnc1.CCC7.C46=O.O45.C58 |
O=C(Nc1ccccn1)N(Cc1ccncc1)Cc1cccnc1 | 911099 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | c16ccccn1.c17ccncc1.c18cccnc1.O=C23.N345.N26.C47.C58 |
Cc1ccc2oc(C(=O)N3CCCC3c3c(C)nn(C)c3C)cc2n1 | 1078777 | [C][C][=C][C][=C][O][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][=C][C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][Branch2] | Cc1ccc2oc5cc2n1.c16c(C)nn(C)c1C.N14CCCC16.C45=O |
CCN(Cc1ccccc1C)C(=O)NCc1ccncc1 | 578320 | [C][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | c17ccccc1C.c18ccncc1.N245.C23=O.CC4.C57.N36.C68 |
COc1ccc(OCCNC(=O)N2CCOC(C)(C)C2)cc1 | 1095779 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][N][C][=Branch1][C][=O][N][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2] | N14CCOC(C)(C)C1.c16ccc7cc1.C5C8.C34=O.CO6.O57.N38 |
C#CCN(CC(=O)Nc1c(C)n[nH]c1C)Cc1cccc(C)n1 | 1882236 | [C][#C][C][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][C][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1] | c16c(C)n[nH]c1C.c17cccc(C)n1.C4C2=O.C#CC3.N345.N26.C57 |
COc1ccc(CCNC(=O)c2cccc(N)c2C)cc1 | 304448 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][Ring1] | c16cccc(N)c1C.c14ccc7cc1.C7C5.C36=O.CO4.N35 |
COc1ncnc2c1CN(Cc1cc(-c3ccccc3)[nH]n1)CC2 | 1436739 | [C][O][C][=N][C][=N][C][=C][Ring1][=Branch1][C][N][Branch2][Ring1][Ring1][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][N][=Ring1][O][C][C][Ring2][Ring1][C] | c14ncnc2c1CN5CC2.c16cc7[nH]n1.c17ccccc1.CO4.C56 |
COC(C)C(=O)N1CCCN(C(=O)c2cccc(Cl)c2)CC1 | 762028 | [C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][S] | N13CCCN4CC1.c16cccc(Cl)c1.C5(C)C3=O.C46=O.CO5 |
COC(=O)CNC(=O)c1ccc(-c2cccc(Cl)c2)o1 | 711076 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][Ring1][N] | c17cccc(Cl)c1.c16ccc7o1.C3(=O)C5.C46=O.CO3.N45 |
CC1CN(CCC(=O)Nc2sc3c(c2C#N)CCC3)CCO1 | 403233 | [C][C][C][N][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][S][C][=C][Branch1][=Branch1][C][=Ring1][Branch1][C][#N][C][C][C][Ring1][Branch2][C][C][O][Ring2][Ring1][Branch1] | c16sc2c(c1C#N)CCC2.CC1CN5CCO1.C5CC4=O.N46 |
COc1ccc(C)cc1S(=O)(=O)NCCCn1ncccc1=O | 364469 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][N][=C][C][=C][C][Ring1][=Branch1][=O] | c12ccc(C)cc1S4(=O)=O.n15ncccc1=O.C3CC5.CO2.N34 |
CC1(CO)CCCC1Nc1c(F)cc(C#N)cc1F | 1106110 | [C][C][Branch1][Ring1][C][O][C][C][C][C][Ring1][#Branch1][N][C][=C][Branch1][C][F][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][=Branch2][F] | c12c(F)cc(C#N)cc1F.CC14CCCC13.C4O.N23 |
COc1cc2nc(Cc3ccc(F)cc3)[nH]c(=O)c2cc1OC | 891293 | [C][O][C][=C][C][N][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][C][=Branch1][C][=O][C][=Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C] | c14cc2nc6[nH]c(=O)c2cc15.c17ccc(F)cc1.CO4.C67.O5C |
CCCN(CCC)C(=O)c1cccc(NC(=O)CC)c1 | 270055 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][N][C][=Branch1][C][=O][C][C][=C][Ring1][O] | c17cccc6c1.C3(=O)CC.CCC4.N245.C5CC.C27=O.N36 |
COc1ccc(Cl)cc1NC(=O)c1cnn(C)c1-n1cccc1 | 598789 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][C][=C][C][=C][Ring1][Branch1] | c13ccc(Cl)cc14.c15cnn(C)c16.n16cccc1.C25=O.CO3.N24 |
COCCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | 1004049 | [C][O][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C] | c14cc5cc6c1.C3CC2=O.C5(F)(F)F.C6(F)(F)F.CO3.N24 |
Cc1ccc(NC(=O)Cc2ccc(N3CCCC3=O)cc2)c(F)c1 | 245665 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][C][Branch1][C][F][=C][Ring2][Ring1][#Branch1] | Cc1ccc5c(F)c1.c16ccc7cc1.N17CCCC1=O.C4(=O)C6.N45 |
CC(C)C(Sc1nnnn1C1CC1)C(=O)N1CCOCC1 | 1058451 | [C][C][Branch1][C][C][C][Branch1][=C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | CC(C)C3C2=O.c15nnnn14.N12CCOCC1.C14CC1.S35 |
CC1Cc2c(NC(=O)c3cnccn3)nn(C)c2NC1=O | 506576 | [C][C][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][N][Branch1][C][C][C][=Ring1][#C][N][C][Ring2][Ring1][Ring1][=O] | CC1Cc2c5nn(C)c2NC1=O.c16cnccn1.C46=O.N45 |
O=C(c1ccc(F)cc1Cl)N1CCc2ncncc2C1 | 1502738 | [O][=C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][N][C][C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | N13CCc2ncncc2C1.c14ccc(F)cc1Cl.O=C34 |
C=CCn1c(=O)c(=O)n(CC(=O)NCCCC)c2ccccc21 | 450447 | [C][=C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | n15c(=O)c(=O)n6c2ccccc21.C6C3=O.C4CCC.C=CC5.N34 |
CCC(=O)Nc1cccc(NC(=O)c2cc(-c3ccccc3)no2)c1 | 448968 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][=C][Ring2][Ring1][Ring2] | c16cccc7c1.c18cc9no1.c19ccccc1.CCC4=O.C58=O.N46.N57 |
CCCC(CC)NC(=O)c1[nH]nc(C2CC2)c1N | 718935 | [C][C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][NH1][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Ring1][Branch2][N] | c15[nH]nc6c1N.CCCC4CC.C35=O.C16CC1.N34 |
Cc1nnc(N2CCC(C(=O)N3CCOCC3)CC2)c(C#N)c1C | 406419 | [C][C][=N][N][=C][Branch2][Ring1][#Branch1][N][C][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=C][C][Branch1][Ring1][C][#N][=C][Ring2][Ring1][=Branch1][C] | Cc1nnc5c(C#N)c1C.N15CCC6CC1.N14CCOCC1.C46=O |
Cc1nc(CNC(=O)Nc2ccc(OC(C)C)c(C)c2)c(C)s1 | 1318680 | [C][C][=N][C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][O][=C][Branch1][C][C][S][Ring2][Ring1][=Branch1] | c18ccc6c(C)c1.Cc1nc9c(C)s1.C34=O.C5(C)C.C79.N37.N48.O56 |
Cc1ccc(CNC(=O)C2Oc3ccccc3NC2=O)cc1 | 1811888 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][Branch1] | C16Oc2ccccc2NC1=O.Cc1ccc7cc1.C46=O.C57.N45 |
Cc1nc2sccc2c(=O)n1NC(=O)c1scnc1C1CC1 | 1346326 | [C][C][=N][C][S][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1] | Cc1nc2sccc2c(=O)n1NC3=O.c13scnc14.C14CC1 |
COC(=O)c1ccc(NCc2nnc(C(C)(C)C)o2)cc1Cl | 1219326 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][=Branch2][C][=C][Ring1][P][Cl] | c16ccc5cc1Cl.c17nnc8o1.C8(C)(C)C.C36=O.CO3.N45.C47 |
N#Cc1ccc(C(=O)NCC#CCOc2ccc(F)cc2F)cc1 | 1399754 | [N][#C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][#C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][=Branch1] | N#Cc1ccc7cc1.c15ccc(F)cc1F.C6C#CC4.C37=O.N36.O45 |
Cc1occc1COC(=O)COCC1CCCO1 | 1053374 | [C][C][O][C][=C][C][=Ring1][Branch1][C][O][C][=Branch1][C][=O][C][O][C][C][C][C][C][O][Ring1][Branch1] | Cc1occc17.C16CCCO1.C2(=O)C4.C37.O23.O45.C56 |
CCN(CC)S(=O)(=O)NCc1nc2ccccc2s1 | 365495 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c16nc2ccccc2s1.N34S(=O)(=O)N5.CC3.C4C.C56 |
O=C(CN1CCN(c2ccc3c(c2)OCO3)C1=O)Nc1ccncc1 | 686152 | [O][=C][Branch2][Ring1][O][C][N][C][C][N][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring1][=C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1] | c17ccc2c(c1)OCO2.N16CCN7C1=O.c15ccncc1.O=C4C6.N45 |
CCOc1ccc(-c2cc(C#N)nn2CC(=O)NC)cc1 | 1128624 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][Branch1][Ring1][C][#N][=N][N][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][=C][Ring2][Ring1][C] | c17cc(C#N)nn16.c15ccc7cc1.C6C3=O.CC4.O45.N3C |
CCC(Oc1ccccc1Cl)C(=O)Nc1cc(OC)ccn1 | 1372360 | [C][C][C][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][C][=N][Ring1][Branch2] | c14ccccc1Cl.c16cc5ccn1.CCC3C2=O.O34.N26.O5C |
COc1ccc(CC(C)(O)CNC(=O)c2ccc(F)cc2F)cc1 | 1887105 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][C][Branch1][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][=Branch1] | c16ccc(F)cc1F.c14ccc7cc1.C7C(C)(O)C5.C36=O.CO4.N35 |
O=C(c1ccc2c(c1)OCO2)N(CC1CCCO1)c1ccncc1 | 1063019 | [O][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | c16ccc2c(c1)OCO2.c15ccncc1.C17CCCO1.O=C36.N345.C47 |
CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC | 99757 | [C][C][O][C][=Branch1][C][=O][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Ring1][=C][O][C][C] | c17nn8c(=O)cc16.c18ccc(F)cc1.C37=O.CC4.O34.O56.C5C |
CC(Oc1ccccc1)C(=O)NC(C)c1ccccc1 | 22234 | [C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccccc1.c16ccccc1.CC3C2=O.C56C.O34.N25 |
COc1ccc(Cc2c(CO)nnn2-c2cccc(F)c2)cc1 | 839043 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=C][Branch1][Ring1][C][O][N][=N][N][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1] | c13ccc6cc1.c14c5nnn17.c17cccc(F)c1.CO3.C46.C5O |
CC(C)OC(=O)Cc1csc(NC(=O)c2ccco2)n1 | 1048942 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][=N] | c18csc6n1.c17ccco1.C3(=O)C8.CC5C.C47=O.O35.N46 |
O=C(Cn1cnnn1)N1CCCC(c2[nH]ncc2-c2ccccc2)C1 | 1860560 | [O][=C][Branch1][=Branch2][C][N][C][=N][N][=N][Ring1][Branch1][N][C][C][C][C][Branch1][S][C][NH1][N][=C][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P] | N13CCCC5C1.c15[nH]ncc16.c16ccccc1.n14cnnn1.O=C3C4 |
O=C(Cc1cccs1)NC1CNCc2ccccc21 | 1256484 | [O][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N3C1CNCc2ccccc21.c14cccs1.O=C3C4 |
Cc1nccc(C(=O)N=c2[nH]c3ccccc3n2C(C)(C)C)n1 | 1848681 | [C][C][=N][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][=Branch1] | C4(=O)N=c1[nH]c2ccccc2n15.Cc1nccc4n1.C5(C)(C)C |
CC(C)c1nc2ccc(NC(=O)N(C)Cc3cnn(C)c3)cc2s1 | 892695 | [C][C][Branch1][C][C][C][=N][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=C][Ring2][Ring1][C][S][Ring2][Ring1][Branch1] | c18nc2ccc7cc2s1.c19cnn(C)c1.CC8C.C45=O.N56C.N47.C69 |
Cc1nn(C)c2ncc(NC(=O)CSc3nnnn3C3CC3)cc12 | 372089 | [C][C][=N][N][Branch1][C][C][C][=N][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1] | Cc1nn(C)c2ncc6cc12.c18nnnn17.C4(=O)C5.C17CC1.N46.S58 |
Cc1ccc(NC(=O)N2CCC(Oc3ncccn3)CC2)cc1C | 1396489 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][O][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1][C] | Cc1ccc8cc1C.N15CCC7CC1.c16ncccn1.C45=O.N48.O67 |
O=C(NCCCO)c1cc2c(s1)-c1ccccc1CC2 | 1759941 | [O][=C][Branch1][=Branch1][N][C][C][C][O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][O] | c15cc2c(s1)-c1ccccc1CC2.C4CCO.O=C35.N34 |
O=C(CCC(O)c1ccc2c(c1)OCO2)NCc1ccncc1 | 715382 | [O][=C][Branch2][Ring1][=Branch1][C][C][C][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | c15ccc2c(c1)OCO2.O=C3CCC5O.c16ccncc1.N34.C46 |
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