SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCc1ccc(C(=O)N2CCCC(c3cc(C(F)(F)F)[nH]n3)C2)o1 | 1894450 | [C][C][C][=C][C][=C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][C][C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][NH1][N][=Ring1][=Branch2][C][Ring1][#C][O][Ring2][Ring1][=Branch1] | N14CCCC8C1.c16ccc5o1.c18cc7[nH]n1.C7(F)(F)F.C45=O.CC6 |
COc1ccc(NC(=O)c2ccsc2)c(OC)c1 | 1605971 | [C][O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][Branch1][Ring1][O][C][=C][Ring1][S] | c14ccc6c5c1.c17ccsc1.C37=O.CO4.N36.O5C |
CNC(=O)c1cccc(NC(=O)N(C)C(C)c2cccc(O)c2)c1C | 1685776 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2][C] | c18cccc7c1C.c19cccc(O)c1.C38=O.C45=O.N56C.C69C.CN3.N47 |
NC(=O)C(NC(=O)c1csc(-c2ccco2)n1)c1ccccc1 | 588985 | [N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15csc7n1.c16ccccc1.NC(=O)C46.c17ccco1.C35=O.N34 |
Cc1c(CCC(=O)NCCCn2cccn2)cnn1C | 401490 | [C][C][=C][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C][C][N][C][=C][C][=N][Ring1][Branch1][C][=N][N][Ring2][Ring1][C][C] | Cc1c6cnn1C.C6CC3=O.n15cccn1.C4CC5.N34 |
CC(O)CN(C)C(=O)C12CC3CC(CC(C3)C1)C2 | 1665370 | [C][C][Branch1][C][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2] | C126CC3CC(CC(C3)C1)C2.CC(O)C5.N45C.C46=O |
Cc1ncccc1C(=O)NC1CCCCC1OCCC(C)C | 1324181 | [C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][O][C][C][C][Branch1][C][C][C] | Cc1ncccc16.C15CCCCC14.C3CC(C)C.C26=O.N25.O34 |
Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CCNC(=O)C1 | 1810672 | [C][N][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1] | Cn1cc(S4(=O)=O)cc15.N13CCNC(=O)C1.N14CCCC1.C35=O |
CCC(=O)OC1=C(C(=O)OC)N(CC)S(=O)(=O)c2ccccc21 | 338731 | [C][C][C][=Branch1][C][=O][O][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C] | O3C1=C(C4=O)N5S(=O)(=O)c2ccccc21.CCC3=O.O4C.C5C |
Cc1ccc(NC(=O)C2CC2)cc1NCC(=O)NC(C)(C#N)C(C)C | 764705 | [C][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][Ring1][C][#N][C][Branch1][C][C][C] | Cc1ccc7cc18.C6(C)(C#N)C(C)C.C5C4=O.C39=O.C19CC1.N37.N58.N46 |
CCNC(=O)NCc1c(OC)cc(OC)cc1OC | 655295 | [C][C][N][C][=Branch1][C][=O][N][C][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][O][C] | c19c4cc5cc16.C23=O.CC7.N27.N38.C89.O4C.O5C.O6C |
CC(=O)c1nnc(-c2cccs2)n1Nc1ccc(C)cc1 | 479566 | [C][C][=Branch1][C][=O][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Ring1][#Branch2][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c13nnc4n1Nc1ccc(C)cc1.c14cccs1.CC3=O |
O=C(c1ccccc1F)N1CCC(c2onc3c2CCCC3)CC1 | 1609287 | [O][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][C][Branch1][=C][C][O][N][=C][C][=Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][C][Ring1][#C] | c16onc2c1CCCC2.c15ccccc1F.N14CCC6CC1.O=C45 |
N#Cc1ccc(N2CCC3(CC2)CC(Nc2ncccn2)CO3)nc1 | 1514568 | [N][#C][C][=C][C][=C][Branch2][Ring1][N][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][Branch1][#Branch2][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][O][Ring1][=C][N][=C][Ring2][Ring1][#Branch1] | N14CCC2(CC1)CC6CO2.N#Cc1ccc4nc1.c15ncccn1.N56 |
Nc1cnn(CC(O)c2ccc(C3CCCCC3)cc2)c1 | 1119972 | [N][C][C][=N][N][Branch2][Ring1][Branch2][C][C][Branch1][C][O][C][=C][C][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][=Ring2][Ring1][Ring2] | c15ccc6cc1.Nc1cnn4c1.C16CCCCC1.C4C5O |
O=C(Cn1cccc1-c1nnc(C2CC2)o1)NCCc1ccccc1 | 1680655 | [O][=C][Branch2][Ring1][#Branch1][C][N][C][=C][C][=C][Ring1][Branch1][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][Ring1][Branch2][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | n15cccc17.c17nnc8o1.c16ccccc1.O=C3C5.C18CC1.C4C6.N34 |
COc1ncccc1C1NCCc2c(F)cc(O)cc21 | 1093836 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][=C][Branch1][C][F][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][Ring1][N] | c13ncccc1C1NCCc2c(F)cc(O)cc21.CO3 |
Cc1ccsc1CN(C(C)C)S(=O)(=O)c1cncc(F)c1 | 938145 | [C][C][C][=C][S][C][=Ring1][Branch1][C][N][Branch1][=Branch1][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | S4(=O)(=O)c1cncc(F)c1.Cc1ccsc15.N234.C3(C)C.C25 |
CCCCS(=O)(=O)N(C)C(=O)c1ccn(-c2ccc(F)cc2)n1 | 1276053 | [C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=Ring1][N] | CCCCS4(=O)=O.c16ccc(F)cc1.c15ccn6n1.N34C.C35=O |
CC(=O)Nc1cc(S(=O)(=O)Nc2ccc(C)cc2F)ccc1F | 1121245 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][F][=C][C][=C][Ring2][Ring1][C][F] | c15cc(S4(=O)=O)ccc1F.c16ccc(C)cc1F.CC3=O.N35.N46 |
Cc1cc(C(=O)NCc2ncn(C)n2)nc(-c2ccc(Cl)cc2)n1 | 1415185 | [C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][#Branch1] | Cc1cc5nc7n1.c17ccc(Cl)cc1.c16ncn(C)n1.C35=O.N34.C46 |
CC(=O)c1c[nH]c(C(=O)N2CCN(Cc3csc(C)n3)CC2)c1 | 416123 | [C][C][=Branch1][C][=O][C][=C][NH1][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][Ring2] | N14CCN5CC1.c17c[nH]c6c1.c18csc(C)n1.CC7=O.C46=O.C58 |
CNC(=O)c1ccc(OC)c(NC(=O)Nc2ccncc2)c1 | 1574807 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C] | c19ccc6c7c1.c18ccncc1.C39=O.C45=O.CN3.O6C.N47.N58 |
Cc1nc(-c2cc(C(=O)N3CCN(C(C)C)CC3)n(C)c2)cs1 | 1056427 | [C][C][=N][C][Branch2][Ring1][P][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][=Branch2][N][Branch1][C][C][C][=Ring1][P][=C][S][Ring2][Ring1][=Branch1] | c17cc6n(C)c1.N14CCN5CC1.Cc1nc7cs1.C46=O.C5(C)C |
CSc1nc2nc(C)c(CC(=O)Nc3ccc(C)cn3)c(C)n2n1 | 375549 | [C][S][C][N][=C][N][=C][Branch1][C][C][C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1][=C][Branch1][C][C][N][Ring2][Ring1][Ring1][N][=Ring2][Ring1][=Branch1] | c17nc2nc(C)c6c(C)n2n1.c15ccc(C)cn1.C6C4=O.CS7.N45 |
CCc1ccc2c(c1)S(=O)(=O)N=C(NC(C)C)N2 | 843088 | [C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][=C][Branch1][#Branch1][N][C][Branch1][C][C][C][N][Ring1][=N] | c14ccc2c(c1)S(=O)(=O)N=C(N3)N2.C3(C)C.CC4 |
CCc1ccccc1NC(=O)COC(=O)c1cccnc1 | 39557 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1] | c17ccccc15.c16cccnc1.C3(=O)C4.C26=O.CC7.N35.O24 |
Nc1ncccc1C(=O)Nc1ccc(C(F)(F)F)cc1 | 717946 | [N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | Nc1ncccc14.c13ccc5cc1.C5(F)(F)F.C24=O.N23 |
CC(C)CC(=O)N1CCC(Nc2nc3c(cnn3C)c(=O)[nH]2)CC1 | 1215336 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch1][N][C][=N][C][=C][Branch1][#Branch1][C][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][NH1][Ring1][O][C][C][Ring2][Ring1][C] | c15nc2c(cnn2C)c(=O)[nH]1.N14CCC6CC1.CC(C)CC4=O.N56 |
CC(=O)N1CCc2cc(NC(=O)c3cc4ccccc4[nH]3)ccc21 | 272442 | [C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1] | N15CCc2cc7ccc21.c18cc2ccccc2[nH]1.CC5=O.C68=O.N67 |
CSc1ccc(NC(=O)N(C)C(C)c2ccco2)cc1 | 941917 | [C][S][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][C] | c18ccc6cc1.c17ccco1.C34=O.N45C.C57C.CS8.N36 |
COCCNC(=O)c1nnc(Cc2ccccc2Cl)o1 | 143765 | [C][O][C][C][N][C][=Branch1][C][=O][C][=N][N][=C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][O][Ring1][=N] | c18ccccc1Cl.c16nnc7o1.C4C5.C36=O.CO4.N35.C78 |
O=C(Cc1ccc(F)cc1)NCc1ccnc(OC2CCCC2)c1 | 554616 | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][=C][C][=N][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][=C][Ring1][N] | c17ccc(F)cc1.c18ccnc4c1.C15CCCC1.O=C3C7.N36.C68.O45 |
Nn1c(SC2CCOC2=O)nnc1-c1cc(Cl)ccc1Cl | 110306 | [N][N][C][Branch1][#Branch2][S][C][C][C][O][C][Ring1][Branch1][=O][=N][N][=C][Ring1][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl] | c15cc(Cl)ccc1Cl.Nn1c3nnc15.C14CCOC1=O.S34 |
O=C(CCc1ccccc1Cl)N1CCN(CCO)CC1 | 458262 | [O][=C][Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2] | c14ccccc1Cl.N12CCN3CC1.O=C2CC4.C3CO |
CCOCCOc1ccccc1Nc1ccc(N)cc1N | 899434 | [C][C][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][N] | c17ccc(N)cc1N.c15ccccc16.C3C4.CC2.O23.O45.N67 |
Cc1cc(Cl)ccc1NC(=O)Cn1cc(N)cn1 | 457758 | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][N][C][=N][Ring1][=Branch1] | Cc1cc(Cl)ccc13.n14cc(N)cn1.C2(=O)C4.N23 |
CCn1nc(C)c(NC(=O)CN(C)Cc2snnc2C)c1C | 888741 | [C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][C][S][N][=N][C][=Ring1][Branch1][C][=C][Ring2][Ring1][Ring1][C] | n17nc(C)c6c1C.c18snnc1C.C3(=O)C4.N45C.CC7.N36.C58 |
Cc1csc(NC(=O)CCNC(=O)c2ccsc2)n1 | 239491 | [C][C][=C][S][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][=N][Ring2][Ring1][C] | Cc1csc6n1.C3(=O)CC5.c17ccsc1.C47=O.N36.N45 |
COCC(=O)N1CCN(C(=O)c2n[nH]c3ccc(C)cc23)CC1 | 1566432 | [C][O][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][Ring2][Ring1][C] | c17n[nH]c2ccc(C)cc12.N14CCN5CC1.C6C4=O.C57=O.CO6 |
CCCc1ccc2c(c1)C(c1cccnc1)NCC2 | 1267250 | [C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][Ring1][=N] | c13ccc2c(c1)C(c1cccnc1)NCC2.CCC3 |
CCN(Cc1cnc2ccccn12)C(=O)COc1ccccc1OC | 1524709 | [C][C][N][Branch1][#C][C][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | c19cnc2ccccn12.c15ccccc16.C3(=O)C4.N378.CC7.C89.O45.O6C |
CCC(C)NC(=O)c1ccc(CNC(=O)NC2CC=CC2)cc1 | 1460006 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][Ring1][Branch1][C][=C][Ring1][S] | c19ccc%10cc1.C18CC=CC1.CCC6C.C39=O.C45=O.N36.C7%10.N47.N58 |
CC(C(=O)NCCc1ccccc1)N1CCOC(C(N)=O)C1 | 727407 | [C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2] | N13CCOC5C1.c16ccccc1.CC3C2=O.C4C6.C5(N)=O.N24 |
Cc1nc(-c2ccc(CNC(=O)c3n[nH]c4ccccc34)o2)cs1 | 286380 | [C][C][=N][C][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][O][Ring2][Ring1][C][=C][S][Ring2][Ring1][#Branch1] | c17n[nH]c2ccccc12.Cc1nc9cs1.c19ccc8o1.C57=O.C68.N56 |
CC(=O)NCCCN(C)C(=O)Nc1cc(-c2ccccc2)on1 | 1285321 | [C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O] | c18cc9on1.c19ccccc1.C6CC7.CC3=O.N47C.C45=O.N36.N58 |
Cc1noc(C2COCCN2C(=O)CC2C=CCC2)n1 | 1547190 | [C][C][=N][O][C][Branch2][Ring1][Branch1][C][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][Branch1][=N][Ring2][Ring1][Ring1] | C15COCCN13.Cc1noc5n1.C14C=CCC1.C3(=O)C4 |
O=C(OCc1nc(-c2cccnc2)no1)c1cnc2ccsc2c1 | 1104283 | [O][=C][Branch2][Ring1][Ring2][O][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O][C][=C][N][=C][C][=C][S][C][Ring1][Branch1][=C][Ring1][=Branch2] | c15cnc2ccsc2c1.c16nc7no1.c17cccnc1.O=C35.O34.C46 |
CC1CN(C(=O)c2cccc(C#CCO)c2)CCO1 | 491621 | [C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch1][C][#C][C][O][=C][Ring1][#Branch2][C][C][O][Ring2][Ring1][C] | c14cccc(C#CCO)c1.CC1CN3CCO1.C34=O |
COCCOc1ccccc1NC(=O)N(C)Cc1ccccc1F | 851421 | [C][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c16ccccc18.c19ccccc1F.C4C5.C23=O.N37C.CO4.O56.N28.C79 |
Cn1cnc(CNC(=O)NCc2ccc(OCC(F)(F)F)cc2)n1 | 1442044 | [C][N][C][=N][C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][N][=N][Ring2][Ring1][#Branch1] | c1%10ccc6cc1.Cn1cnc9n1.C5C(F)(F)F.C34=O.C79.N37.N48.C8%10.O56 |
CC(O)CC(CNC(=O)N1CCCC1CO)c1ccccc1 | 1364219 | [C][C][Branch1][C][O][C][C][Branch1][S][C][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC(O)CC6C4.N13CCCC15.c16ccccc1.C23=O.N24.C5O |
CC(C)c1csc(C2CCCN(C(=O)C3CCC(=O)N3)C2)n1 | 1021031 | [C][C][Branch1][C][C][C][=C][S][C][Branch2][Ring1][=Branch2][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][Ring1][=C][=N][Ring2][Ring1][Ring1] | C17CCCN4C1.c16csc7n1.C15CCC(=O)N1.CC6C.C45=O |
Cc1cccc(-n2c(=O)[nH]c3ccsc3c2=O)c1 | 528356 | [C][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][NH1][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][#Branch2][=O][=C][Ring1][P] | n14c(=O)[nH]c2ccsc2c1=O.Cc1cccc4c1 |
CCCCCC(C)(C)CNC(=O)c1ccc(C)[nH]c1=O | 1301400 | [C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][NH1][C][Ring1][#Branch1][=O] | CCCCCC(C)(C)C3.c14ccc(C)[nH]c1=O.C24=O.N23 |
NC(=O)NCCC(=O)NC1CCCC(C(F)(F)F)C1 | 1058438 | [N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2] | C15CCCC6C1.C4CC3=O.C6(F)(F)F.NC2=O.N24.N35 |
COCCOC(=O)C1=C(C)NC(=O)NC1c1c(C)cc(C)cc1C | 121588 | [C][O][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C] | C2(=O)C1=C(C)NC(=O)NC15.c15c(C)cc(C)cc1C.C3C4.CO3.O24 |
Cc1cc(NCc2c[nH]nc2-c2ccccc2F)no1 | 1539658 | [C][C][=C][C][Branch2][Ring1][Ring1][N][C][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][O][Ring2][Ring1][Ring1] | c16ccccc1F.Cc1cc4no1.c15c[nH]nc16.N34.C35 |
CCn1nc(C)c(NC(=O)Nc2ccc3nc(C)oc3c2)c1C | 1906675 | [C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch1][C][C][O][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2][C] | c17ccc2nc(C)oc2c1.n18nc(C)c6c1C.C45=O.CC8.N46.N57 |
COc1ccccc1-c1cc(C(=O)Nc2c3c(nn2C)CCC3)no1 | 812833 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=Branch1][=Branch1][=N][N][Ring1][Branch1][C][C][C][C][Ring1][Branch2][=N][O][Ring1][P] | c16c2c(nn1C)CCC2.c15ccccc18.c18cc7no1.C47=O.CO5.N46 |
COc1ccc(OCCn2c(=N)n(CC(N)=O)c3ccccc32)cc1 | 321574 | [C][O][C][=C][C][=C][Branch2][Ring1][N][O][C][C][N][C][=Branch1][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][=C][Ring2][Ring1][#Branch1] | n17c(=N)n8c2ccccc21.c15ccc6cc1.C8C(N)=O.C4C7.CO5.O46 |
COc1cccc(NC2CCN(Cc3n[nH]c(=O)[nH]3)CC2)c1 | 1434472 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][C][C][N][Branch1][N][C][C][=N][NH1][C][=Branch1][C][=O][NH1][Ring1][=Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][Ring2] | c14cccc6c1.C17CCN5CC1.c18n[nH]c(=O)[nH]1.CO4.N67.C58 |
COc1cc(CCc2cc(C)[nH]n2)cc(OC)c1OC | 555123 | [C][O][C][=C][C][Branch1][=N][C][C][C][C][=C][Branch1][C][C][NH1][N][=Ring1][=Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring1][S][O][C] | c13cc7cc4c15.c16cc(C)[nH]n1.C7C6.CO3.O4C.O5C |
CC(C)C(NC(=O)CCn1cncn1)c1ccc(C(C)(C)C)cc1 | 440998 | [C][C][Branch1][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | c15ccc6cc1.CC(C)C35.C2(=O)CC4.n14cncn1.C6(C)(C)C.N23 |
Cc1ccc(OCC(O)Cn2cnc3c(C)cccc3c2=O)c(C)c1 | 1046512 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][C][Branch1][C][O][C][N][C][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][Ring1][O][=O][C][Branch1][C][C][=C][Ring2][Ring1][Branch2] | n16cnc2c(C)cccc2c1=O.Cc1ccc5c(C)c1.C4C(O)C6.O45 |
CCOc1cccc(C(=O)Nc2c(C)nn(C)c2C(=O)OC)c1 | 1013771 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][Ring2] | c17c(C)nn(C)c18.c16cccc9c1.C49=O.C38=O.CC5.O56.N47.O3C |
CC(Sc1nnc(-c2ccncc2)o1)C(=O)NCC(F)(F)F | 1568325 | [C][C][Branch2][Ring1][Ring1][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][O][Ring1][O][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F] | c16nnc7o1.c17ccncc1.CC5C3=O.C4C(F)(F)F.S56.N34 |
CN(CCO)C(=O)CC1C(=O)NCCN1Cc1ccc(F)c(F)c1 | 1006616 | [C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | C15C(=O)NCCN14.c16ccc(F)c(F)c1.C2(=O)C5.CN23.C3CO.C46 |
CCCNC(=O)CN(C)S(=O)(=O)c1ccccc1Cl | 153675 | [C][C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | S5(=O)(=O)c1ccccc1Cl.C2(=O)C4.CCC3.N45C.N23 |
COC(=O)C1(C)CCCN(C(=O)OCc2ccccc2)C1 | 1390685 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P] | C17(C)CCCN5C1.c18ccccc1.C37=O.C45=O.CO3.O46.C68 |
Cc1c(C(=O)N2CCc3cc(F)ccc3C2)cnn1-c1ccncc1 | 1424284 | [C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O][C][=N][N][Ring2][Ring1][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | N14CCc2cc(F)ccc2C1.Cc1c5cnn16.c16ccncc1.C45=O |
CCNC(=O)c1ccc(-c2cc(Cl)ccc2C)nc1N | 1133280 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][N][=C][Ring1][=C][N] | c15ccc6nc1N.c16cc(Cl)ccc1C.C35=O.CC4.N34 |
CNC(=O)c1ccccc1C#CCNC(=O)c1csc(C)n1 | 1522523 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#C][C][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1] | c16ccccc1C#CC4.c15csc(C)n1.C26=O.C35=O.CN2.N34 |
CCC(C)NC(=O)CCc1nc(N2CCCCC2)c2c(C)noc2n1 | 866209 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=C][C][Branch1][C][C][=N][O][C][Ring1][=Branch1][=N][Ring1][S] | c16nc5c2c(C)noc2n1.N15CCCCC1.C3(=O)CC6.CCC4C.N34 |
CCn1cc(C(=O)Nc2ccc(Sc3nccn3C)cc2C)cn1 | 1040626 | [C][C][N][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][S][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][Ring1][=N][C][C][=N][Ring2][Ring1][=Branch1] | c15ccc9cc1C.n17cc6cn1.c18nccn1C.C46=O.CC7.N45.S89 |
COc1cc2c(cc1O)NC(=O)CC2COCc1ccccc1 | 879241 | [C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][N][C][=Branch1][C][=O][C][C][Ring1][#Branch2][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cc2c(cc1O)NC(=O)CC2C3.c16ccccc1.CO5.O34.C46 |
Cc1ccc(C(=O)NC(C)c2ccc(-n3cncn3)cc2)cc1F | 248244 | [C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][=C][Ring2][Ring1][=Branch1][F] | Cc1ccc6cc1F.c17ccc8cc1.n18cncn1.C46=O.C57C.N45 |
CCc1nn(-c2ccc(F)cc2)c2c1C(=O)CCC2 | 1258024 | [C][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][N][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1] | c13nn4c2c1C(=O)CCC2.c14ccc(F)cc1.CC3 |
O=C(NCc1cc2ccccn2n1)NCc1cccs1 | 1754043 | [O][=C][Branch1][S][N][C][C][C][=C][C][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1] | c17cc2ccccn2n1.c18cccs1.O=C34.N35.C57.N46.C68 |
Cc1nc(-c2ccccc2)ncc1C(=O)N(C)C(CO)C(C)(C)C | 1562404 | [C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][Ring1][C][O][C][Branch1][C][C][Branch1][C][C][C] | Cc1nc6ncc15.C4(CO)C(C)(C)C.c16ccccc1.C35=O.N34C |
C#Cc1cccc(NC(=O)CCCC(=O)c2ccc(F)cc2)c1 | 1653493 | [C][#C][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Branch1] | C#Cc1cccc4c1.C3(=O)CCCC5=O.c15ccc(F)cc1.N34 |
COc1cccc(C(C#N)CC(=O)N2CCCCC2)c1 | 787845 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][Branch1][Ring1][C][#N][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][C] | c14cccc5c1.C5(C#N)CC3=O.N13CCCCC1.CO4 |
COCC(=O)N1CCCC1c1cccc(-n2ccnc2C(C)C)n1 | 1028737 | [C][O][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][Branch1][=N][N][C][=C][N][=C][Ring1][Branch1][C][Branch1][C][C][C][=N][Ring1][=C] | c17cccc6n1.N13CCCC17.n16ccnc15.C4C3=O.C5(C)C.CO4 |
COc1cc(F)ccc1NC(=O)NCC(C)(C)c1ccncc1 | 1417314 | [C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | c14cc(F)ccc16.c17ccncc1.C5C7(C)C.C23=O.CO4.N26.N35 |
COc1cccc(OC)c1OCCOc1cccc(O)c1 | 1809111 | [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] | c14cccc5c16.c17cccc(O)c1.C2C3.CO4.O5C.O26.O37 |
CCCCOc1cccc(NC(=O)c2c(C)c(C)nn(C)c2=O)c1 | 1884091 | [C][C][C][C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][Ring1][=Branch2][=O][=C][Ring2][Ring1][Ring1] | c17c(C)c(C)nn(C)c1=O.c15cccc6c1.CCCC4.C37=O.O45.N36 |
O=C(NCc1ccc(-n2ccnc2)cc1)C1CCOC1 | 870168 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O][C][C][C][O][C][Ring1][Branch1] | c16ccc7cc1.n17ccnc1.C15CCOC1.O=C35.N34.C46 |
COCC(=O)Nc1nc(-c2cc(F)ccc2OC)cs1 | 1820151 | [C][O][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][=C][S][Ring1][=C] | c17cc(F)ccc15.c16nc7cs1.C4C3=O.CO4.N36.O5C |
COC(=O)CCCNC(=O)c1ccc(C(N)=O)nc1 | 689478 | [C][O][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][N][=C][Ring1][=Branch2] | c16ccc5nc1.C2(=O)CCC4.C36=O.C5(N)=O.CO2.N34 |
O=C(Cc1ccccc1)Nc1ncc(C#CCO)s1 | 490931 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][Branch1][Branch1][C][#C][C][O][S][Ring1][=Branch2] | c13ncc(C#CCO)s1.c14ccccc1.O=C2C4.N23 |
CCc1cc(OC)ccc1-c1cn2c3ccc(N)cc3nc2n1C | 1260222 | [C][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][=C][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][N][=C][Ring1][#Branch2][N][Ring1][=N][C] | c16cn2c3ccc(N)cc3nc2n1C.c15cc4ccc16.CC5.O4C |
Cc1nnc2n(CCOc3ccccc3)c3ccccc3n2c1=O | 726226 | [C][C][=N][N][=C][N][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][=O] | Cc1nnc2n6c3ccccc3n2c1=O.c15ccccc1.C6C4.O45 |
O=C(CCn1cnc2ccccc2c1=O)NCCCN1CCCC1=O | 254884 | [O][=C][Branch2][Ring1][C][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][C][C][N][C][C][C][C][Ring1][Branch1][=O] | n15cnc2ccccc2c1=O.N16CCCC1=O.O=C3CC5.C4CC6.N34 |
COc1cc(OC)c(NC(=O)c2n[nH]c(=O)c3ccccc23)cc1F | 1904503 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1][F] | c18n[nH]c(=O)c2ccccc12.c15cc6c7cc1F.C48=O.CO5.O6C.N47 |
Cc1ccc(-n2ncc(C(=O)NCc3ccccc3)c2C)cc1 | 375906 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][N][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C][C][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc8cc1.n18ncc6c1C.c17ccccc1.C46=O.N45.C57 |
CC(CNC(=O)Nc1ccccc1)Cn1cccn1 | 628949 | [C][C][Branch1][S][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=N][Ring1][Branch1] | c15ccccc1.CC(C4)C6.n16cccn1.C23=O.N24.N35 |
CCCCN1CC(C(=O)NCCc2ccccc2)CC1=O | 66116 | [C][C][C][C][N][C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][=O] | N16CC5CC1=O.c17ccccc1.CCCC6.C35=O.C4C7.N34 |
COC(=O)C1CCN(C(=O)Cc2ccc(C)s2)c2ccccc21 | 1319094 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | C3(=O)C1CCN4c2ccccc21.c15ccc(C)s1.C4(=O)C5.CO3 |
Cc1cc(Cl)ccc1OCCc1nc(C(C)N)cc(=O)[nH]1 | 798353 | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][N][=C][C][=Branch1][C][=O][NH1][Ring1][#Branch2] | Cc1cc(Cl)ccc13.c14nc5cc(=O)[nH]1.C2C4.C5(C)N.O23 |
CN(C(=O)c1ccc(-n2ccnn2)cc1)C1CC1c1ccccc1 | 1923730 | [C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccc6cc1.c17ccccc1.n16ccnn1.C14CC17.CN34.C35=O |
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