SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COC(=O)NCC(=O)Nc1ccc2oc(=O)[nH]c2c1 | 660504 | [C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][O][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c17ccc2oc(=O)[nH]c2c1.C6C5=O.C34=O.CO3.N46.N57 |
Cc1nnnn1-c1cc(NC(=O)Cc2ccc[nH]2)ccc1F | 1336990 | [C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][=C][C][=C][Ring1][#C][F] | c16cc4ccc1F.Cc1nnnn16.c15ccc[nH]1.C3(=O)C5.N34 |
O=C(NCCO)c1cc(-c2ccc(Cl)cc2)nn1-c1ccccc1 | 833949 | [O][=C][Branch1][Branch1][N][C][C][O][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cc7nn16.c17ccc(Cl)cc1.c16ccccc1.O=C35.C4CO.N34 |
COCc1nc(COc2ccc(C)c(C)c2)sc1C(C)=O | 1243351 | [C][O][C][C][N][=C][Branch1][P][C][O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][S][C][=Ring1][#C][C][Branch1][C][C][=O] | c15ccc(C)c(C)c1.c17nc8sc16.C6(C)=O.CO3.C37.C48.O45 |
COc1ccccc1CNC(=O)C1CCN(C(=O)C(C)(C)C)CC1 | 300853 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][N] | c14ccccc17.C16CCN3CC1.C3(=O)C(C)(C)C.C26=O.CO4.C57.N25 |
Cn1ccnc1SCC(=O)c1ccc(Cl)cc1Cl | 1597846 | [C][N][C][=C][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c13ccc(Cl)cc1Cl.Cn1ccnc14.C2C3=O.S24 |
COCCOc1ccccc1NC(=O)NCc1ccc(F)cc1 | 784827 | [C][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16ccccc18.c19ccc(F)cc1.C4C5.C23=O.CO4.O56.N28.N37.C79 |
CCc1ccc(CNC(=O)N2CCN(C(=O)COC)CC2)s1 | 1829561 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch2][C][=Branch1][C][=O][C][O][C][C][C][Ring1][O][S][Ring2][Ring1][Ring2] | N14CCN5CC1.c18ccc9s1.C5(=O)C6.C34=O.CC8.C79.N37.O6C |
CN1CCN(C(=O)c2ccc(Br)cc2O)CC1 | 594822 | [C][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][O][C][C][Ring1][S] | c14ccc(Br)cc1O.CN1CCN3CC1.C34=O |
Cc1c(F)cc(C(N)=O)cc1NC(=O)C1CC1(Cl)Cl | 1564541 | [C][C][=C][Branch1][C][F][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][Branch1][C][Cl][Cl] | Cc1c3cc5cc1F.C14CC1(Cl)Cl.C5(N)=O.C24=O.N23 |
COCCN(C)C(=O)Nc1cccc(Cl)c1N(C)C | 676596 | [C][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][Branch1][C][C][C] | c16cccc(Cl)c17.C4C5.N25C.C23=O.N7(C)C.CO4.N36 |
COc1ccc2c(ccn2CCC(=O)Nc2ccncc2)c1 | 258520 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=C][N][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | c14ccc2c(ccn26)c1.c15ccncc1.C6CC3=O.CO4.N35 |
COc1ccc(Nc2ncnc(N(C)C)c2N)cc1 | 538681 | [C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=N][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][=C][Ring1][P] | c14ncnc5c1N.c13ccc6cc1.N5(C)C.CO3.N46 |
Nc1ccccc1NC(=O)c1cc(Br)cn1C1CC1 | 483864 | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][N][Ring1][=Branch1][C][C][C][Ring1][Ring1] | Nc1ccccc13.c14cc(Br)cn15.C24=O.C15CC1.N23 |
COc1ccccc1Nc1nc2c(C)nn(C)c2c(=O)n1C | 1810026 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][N][C] | c14nc2c(C)nn(C)c2c(=O)n1C.c13ccccc15.CO3.N45 |
Cc1cccc(NS(=O)(=O)c2cccc(C#N)c2)c1C | 73014 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][Ring2][Ring1][C][C] | S3(=O)(=O)c1cccc(C#N)c1.Cc1cccc4c1C.N34 |
COC(=O)C(NC(=O)Cc1cc(C)ccc1C)C(C)C | 736637 | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][C][Branch1][C][C][C] | c15cc(C)ccc1C.C2(=O)C4C(C)C.C3(=O)C5.CO2.N34 |
CNc1ccc(C(=O)N(C)C2CCCCC2C)cc1 | 723084 | [C][N][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][=C][Ring1][P] | c14ccc6cc1.C15CCCCC1C.C36=O.N35C.CN4 |
CN(Cc1ncnn1C)C1CCN(c2sccc2C#N)C1=O | 1260252 | [C][N][Branch1][#Branch2][C][C][=N][C][=N][N][Ring1][Branch1][C][C][C][C][N][Branch1][#Branch2][C][S][C][=C][C][=Ring1][Branch1][C][#N][C][Ring1][N][=O] | C14CCN6C1=O.c16sccc1C#N.c15ncnn1C.CN34.C35 |
CCOC(=O)c1nccn1CC(=O)N(C)c1ccccc1 | 140384 | [C][C][O][C][=Branch1][C][=O][C][=N][C][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16nccn17.c15ccccc1.C7C3=O.C26=O.N35C.CC4.O24 |
Cc1ccc(S(=O)(=O)C(C)C(=O)NC2CCCCC2)cc1C | 635375 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][C] | Cc1ccc(S(=O)(=O)C(C)C3=O)cc1C.C14CCCCC1.N34 |
COc1ccccc1-c1nnc(SCC(=O)NC2CC2)n1N | 81028 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][=N][S][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][N][Ring1][=N][N] | c14ccccc18.c18nnc7n1N.C5C3=O.C16CC1.CO4.S57.N36 |
CCN(CC)C(=O)CCC(=O)NCc1ccccn1 | 1292346 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | C2(=O)CCC3=O.c17ccccn1.N245.CC4.C5C.N36.C67 |
COc1ccc(-c2c(C)nn(-c3ccccc3)c2N)cc1OC | 1990 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][N][C][=C][Ring2][Ring1][Ring1][O][C] | c14ccc7cc15.c17c(C)nn6c1N.c16ccccc1.CO4.O5C |
COc1ccc(NC(=O)c2cc(C3CC3)nc3ccccc23)cn1 | 133790 | [C][O][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1][C][=N][Ring2][Ring1][=Branch1] | c17cc8nc2ccccc12.c15ccc6cn1.C47=O.C18CC1.CO5.N46 |
CCNC(=O)c1nc(C(=O)NCc2ccc(F)c(Cl)c2)cs1 | 687466 | [C][C][N][C][=Branch1][C][=O][C][=N][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][S][Ring1][P] | c19ccc(F)c(Cl)c1.c17nc8cs1.C37=O.C48=O.CC5.N35.N46.C69 |
COc1ccc(OC)c(C(C)(NCC(F)(F)F)C(N)=O)c1 | 497105 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=Branch1][C][Branch1][C][C][Branch1][O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][N][=O][=C][Ring2][Ring1][Ring1] | c12ccc3c6c1.C46(C)C(N)=O.C5C(F)(F)F.CO2.O3C.N45 |
COCc1nc(C)c(C(=O)NCc2ccccc2-n2ccnc2)s1 | 1332022 | [C][O][C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1][S][Ring2][Ring1][Branch1] | c17nc(C)c6s1.c18ccccc19.n19ccnc1.C36=O.CO4.C47.N35.C58 |
CC1CCN(CCCNS(C)(=O)=O)c2ccccc21 | 681089 | [C][C][C][C][N][Branch1][=N][C][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C] | CC1CCN3c2ccccc21.C3CC4.S5(C)(=O)=O.N45 |
Cc1nnc(SCC(=O)NC(C)c2ccccc2)n1C1CC1 | 435674 | [C][C][=N][N][=C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C][C][C][C][Ring1][Ring1] | Cc1nnc8n17.c16ccccc1.C5C3=O.C46C.C17CC1.S58.N34 |
Cc1ccccc1-n1cnnc1S(=O)(=O)C(C)c1ccccc1 | 1163338 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | n13cnnc1S(=O)(=O)C2C.Cc1ccccc13.c12ccccc1 |
COc1ccc(Cl)cc1-c1cc(NC(=O)c2cnc(C)cn2)[nH]n1 | 932468 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][C][=N][Ring1][#Branch1][NH1][N][=Ring1][#C] | c14ccc(Cl)cc17.c16cnc(C)cn1.c17cc5[nH]n1.C36=O.CO4.N35 |
CNS(=O)(=O)c1cc(C(=O)OC(C)C(N)=O)ccc1Cl | 122572 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][#C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][Branch1][C][N][=O][=C][C][=C][Ring1][=C][Cl] | S4(=O)(=O)c1cc5ccc1Cl.C3(C)C(N)=O.C25=O.CN4.O23 |
Cc1nc(CCCC(=O)NCC2CCC(C)(C)CC2)cs1 | 1358075 | [C][C][=N][C][Branch2][Ring1][Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2][=C][S][Ring2][Ring1][Ring2] | C16CCC(C)(C)CC1.Cc1nc5cs1.C5CCC3=O.N34.C46 |
CC(O)c1c(-c2ccc3c(c2)OCCO3)nc2ccccn12 | 421912 | [C][C][Branch1][C][O][C][=C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][=C][C][=C][C][=C][N][Ring2][Ring1][Ring1][Ring1][=Branch1] | c14c5nc2ccccn12.c15ccc2c(c1)OCCO2.CC4O |
CC(NS(=O)(=O)N(C)C)C(=O)NCc1ccccc1 | 681505 | [C][C][Branch1][=C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | N3S(=O)(=O)N(C)C.c15ccccc1.CC3C2=O.N24.C45 |
COc1ccc(C(=O)N2CCCSc3ccccc32)nn1 | 1890794 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][N][=N][Ring2][Ring1][Ring1] | N14CCCSc2ccccc21.c15ccc6nn1.C46=O.CO5 |
CC(=O)c1c[nH]c(C(=O)NCCC(=O)N2CCCC2)c1 | 1783772 | [C][C][=Branch1][C][=O][C][=C][NH1][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][P] | c17c[nH]c6c1.C5CC4=O.N14CCCC1.CC7=O.C36=O.N35 |
CCS(=O)(=O)N1CCC(C(=O)NCCc2ncc(C)s2)CC1 | 1062744 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=N][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][C][Ring1][P] | N15CCC6CC1.c17ncc(C)s1.CCS5(=O)=O.C36=O.C4C7.N34 |
Cc1csc(CNc2cc(NC(=O)c3ccccc3)ccc2C)n1 | 1312856 | [C][C][=C][S][C][Branch2][Ring1][O][C][N][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][#C][C][=N][Ring2][Ring1][#Branch1] | c16cc7ccc1C.Cc1csc9n1.c18ccccc1.C48=O.C59.N56.N47 |
CC(=O)c1cc2ccc3c(c2oc1=O)CN(Cc1ccncc1)CO3 | 562164 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=Branch1][=Branch2][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][O][Ring1][P] | c15cc2ccc3c(c2oc1=O)CN4CO3.c16ccncc1.CC5=O.C46 |
COc1ncccc1NC(=O)c1ccc(C(N)=O)nc1 | 689464 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][N][=C][Ring1][=Branch2] | c13ncccc14.c16ccc5nc1.C26=O.C5(N)=O.CO3.N24 |
CCN(C)C(=O)Nc1ccc(Br)cc1F | 952230 | [C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F] | c15ccc(Br)cc1F.N24C.C23=O.CC4.N35 |
Cc1nc(CCCC(=O)NC2(C)Cc3ccccc3C2)cs1 | 1744001 | [C][C][=N][C][Branch2][Ring1][=Branch2][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][S][Ring2][Ring1][Branch1] | C15(C)Cc2ccccc2C1.Cc1nc6cs1.C6CCC4=O.N45 |
Cc1ccc(C(O)CCC(=O)NCCc2ccccc2)cc1C | 714767 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][C][O][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][C] | Cc1ccc5cc1C.C5(O)CCC3=O.c16ccccc1.C4C6.N34 |
Cc1ccc(C(C)C)cc1S(=O)(=O)NCCO | 1246982 | [C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O] | Cc1ccc4cc1S3(=O)=O.C4(C)C.C2CO.N23 |
CC(=O)Nc1cccc(Oc2ccc(N)cc2C)c1 | 270608 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][Ring1][#C] | c15ccc(N)cc1C.c16cccc4c1.CC3=O.N36.O45 |
Cc1ccccc1CN1C(=O)CNc2cc(F)c(F)cc21 | 795495 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][Ring1][=N] | C3N1C(=O)CNc2cc(F)c(F)cc21.Cc1ccccc13 |
CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2s1 | 65096 | [C][S][C][=N][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][S][Ring2][Ring1][C] | c15nc2cc(S4(=O)=O)ccc2s1.N14CCOCC1.CS5 |
CCOC(=O)C(NC(C)=O)C(O)c1ccc(N)cc1 | 66899 | [C][C][O][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1] | C2(=O)C5C6O.c16ccc(N)cc1.C3(C)=O.CC4.O24.N35 |
Cc1cc(S(N)(=O)=O)c(C)c(C)c1OCCC(C)C | 489362 | [C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][N][O][C][C][C][Branch1][C][C][C] | Cc1cc(S(N)(=O)=O)c(C)c(C)c13.C2CC(C)C.O23 |
O=C1COC2CN(c3ncccn3)CC2N1c1ccccc1 | 919645 | [O][=C][C][O][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][O][N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C1COC2CN4CC2N15.c14ncccn1.c15ccccc1 |
COC(=O)C1(NC(=O)c2ccc3c(c2)OCO3)CCC(C)CC1 | 1275611 | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][C][Branch1][C][C][C][C][Ring2][Ring1][Ring1] | c18ccc2c(c1)OCO2.C167CCC(C)CC1.C47=O.C58=O.CO4.N56 |
Cc1cc(=O)oc2c3c(ccc12)OCN(c1ccccn1)C3 | 324191 | [C][C][=C][C][=Branch1][C][=O][O][C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][O][Ring1][=Branch1][O][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][#C] | Cc1cc(=O)oc2c3c(ccc12)OCN4C3.c14ccccn1 |
Cc1cccc(NC(=O)COC(=O)c2cc(C)no2)c1 | 144584 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | Cc1cccc6c1.c17cc(C)no1.C4(=O)C5.C37=O.N46.O35 |
CCC(OC)C(=O)NC(C(N)=O)c1ccccc1 | 688747 | [C][C][C][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | CCC3C2=O.c15ccccc1.C45C(N)=O.O3C.N24 |
Cc1cc(=O)oc(C)c1C(=O)NC12CC3CC(CC(C3)C1)C2 | 89020 | [C][C][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2] | C125CC3CC(CC(C3)C1)C2.Cc1cc(=O)oc(C)c16.C46=O.N45 |
Cc1ccc(NC(=O)NCc2nnnn2-c2ccc(Cl)cc2)cc1 | 197117 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc6cc1.c18ccc(Cl)cc1.c17nnnn18.C34=O.N36.N45.C57 |
CC1CC1c1ccc(CN(C)S(=O)(=O)N2CCCCC2)o1 | 574386 | [C][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][O][Ring1][P] | N3(C)S(=O)(=O)N1CCCCC1.c15ccc4o1.CC1CC15.C34 |
OCCCNc1ncc(Br)c2c(F)cccc12 | 1531554 | [O][C][C][C][N][C][=N][C][=C][Branch1][C][Br][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][N][Ring1][#Branch1] | c14ncc(Br)c2c(F)cccc12.OCCC3.N34 |
COc1ccc(-c2noc(=O)n2Cc2cnn(C)c2)cc1OC | 942277 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][O][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][O][C] | c13ccc7cc14.c17noc(=O)n15.c16cnn(C)c1.CO3.C56.O4C |
CCN1C(=O)C(C)(C(=O)NCc2ccc(F)cc2)Oc2ccccc21 | 1821116 | [C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | CCN1C(=O)C5(C)Oc2ccccc21.c16ccc(F)cc1.C35=O.N34.C46 |
COCCN(Cc1ccsc1)C(=O)c1ccccc1 | 593515 | [C][O][C][C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccccc1.c17ccsc1.C3C4.N245.C26=O.CO3.C57 |
COc1ccc(-c2c(CO)nnn2CCCO)cc1 | 842226 | [C][O][C][=C][C][=C][Branch1][S][C][=C][Branch1][Ring1][C][O][N][=N][N][Ring1][#Branch1][C][C][C][O][C][=C][Ring1][P] | c13ccc6cc1.c16c5nnn14.C4CCO.CO3.C5O |
COC1CCCN(C(=O)C2CCc3ccccc32)C1 | 1921945 | [C][O][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring1][P] | C4(=O)C1CCc2ccccc21.C15CCCN4C1.CO5 |
CC(C)N(CCO)C(=O)c1ccc(Cl)c(N)c1 | 483263 | [C][C][Branch1][C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][N][=C][Ring1][Branch2] | c15ccc(Cl)c(N)c1.CC3C.N234.C4CO.C25=O |
Cc1cc(C(=O)OCC(=O)NC(C)C)c(C)n1Cc1ccco1 | 290707 | [C][C][=C][C][Branch1][P][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][Branch1][C][C][N][Ring1][S][C][C][=C][C][=C][O][Ring1][Branch1] | Cc1cc6c(C)n17.c18ccco1.C4C3=O.C26=O.C5(C)C.O24.N35.C78 |
O=C(NCCNC(=O)c1ccn2ccsc12)NC1CCCCC1 | 1171209 | [O][=C][Branch2][Ring1][Branch1][N][C][C][N][C][=Branch1][C][=O][C][C][=C][N][C][=C][S][C][=Ring1][Branch2][Ring1][Branch1][N][C][C][C][C][C][C][Ring1][=Branch1] | c19ccn2ccsc12.C18CCCCC1.O=C34.C6C7.C59=O.N36.N57.N48 |
Cc1cc(NC(=O)CCC2CCCO2)ccc1C(=O)N(C)C | 1134369 | [C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][C][C][O][Ring1][Branch1][=C][C][=C][Ring1][S][C][=Branch1][C][=O][N][Branch1][C][C][C] | Cc1cc5ccc16.C3(=O)CC7.C17CCCO1.C46=O.N4(C)C.N35 |
CNC(=O)CSc1nc2c(-c3ccccc3)c(C)nn2c(=O)[nH]1 | 186530 | [C][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=N][N][Ring1][N][C][=Branch1][C][=O][NH1][Ring1][P] | c16nc2c7c(C)nn2c(=O)[nH]1.c17ccccc1.C4(=O)C5.CN4.S56 |
COc1cccc(OCC(=O)NCC(O)c2ccco2)c1 | 1233068 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][Ring1] | c15cccc6c1.c18ccco1.C4C3=O.C7C8O.CO5.O46.N37 |
Cc1cn2cc(NC(=O)C3(c4ccc(F)cc4)CCC3)ccc2n1 | 815372 | [C][C][=C][N][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][Ring1][O][C][=C][C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][#Branch1] | Cc1cn2cc6ccc2n1.c18ccc(F)cc1.C178CCC1.C57=O.N56 |
CC(C)COc1ccc(S(=O)(=O)NCC2(O)CCOCC2)cc1 | 1148248 | [C][C][Branch1][C][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][O][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | c14ccc(S6(=O)=O)cc1.C17(O)CCOCC1.CC(C)C3.O34.N56.C57 |
CCCNC(=O)CNC(=O)NC1CC(C)(C)Cc2oc(C)cc21 | 641345 | [C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C][C][O][C][Branch1][C][C][=C][C][=Ring1][=Branch1][Ring1][N] | N5C1CC(C)(C)Cc2oc(C)cc21.C3(=O)C7.CCC6.C45=O.N36.N47 |
NC(=O)c1cc(NCC2CCCCC2)ccc1F | 485446 | [N][C][=Branch1][C][=O][C][=C][C][Branch1][O][N][C][C][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][=C][F] | c15cc4ccc1F.C16CCCCC1.NC5=O.N34.C36 |
CNC(=O)c1nccc(C(=O)N(C)C)c1OC1CC1 | 1748559 | [C][N][C][=Branch1][C][=O][C][=N][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][O][O][C][C][C][Ring1][Ring1] | c16nccc7c15.C26=O.C37=O.N3(C)C.C14CC1.CN2.O45 |
Cc1cc(NC(=O)Cn2nc(-n3cccn3)ccc2=O)on1 | 965620 | [C][C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][C][Ring1][O][=O][O][N][=Ring2][Ring1][Branch1] | n16nc7ccc1=O.Cc1cc5on1.n17cccn1.C4(=O)C6.N45 |
CCOC(CC)C(=O)NCc1cnn(-c2ccccc2)c1 | 780280 | [C][C][O][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O] | C5(CC)C3=O.c17cnn8c1.c18ccccc1.CC4.O45.N36.C67 |
COCC(NC(=O)COc1ccc(Br)cc1)C(N)=O | 1325477 | [C][O][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Branch1][C][N][=O] | c15ccc(Br)cc1.C3C6C(N)=O.C2(=O)C4.CO3.N26.O45 |
CC1CN(CC(=O)N2CCCCC2)c2ccccc2N1 | 1134631 | [C][C][C][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring1] | CC1CN4c2ccccc2N1.N13CCCCC1.C4C3=O |
COc1cccc(-c2nnn(CC(=O)Nc3ccnn3C(C)C)n2)c1 | 1863631 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=N][C][N][=N][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C][N][=Ring1][P][=C][Ring2][Ring1][#Branch1] | c15cccc9c1.c19nnn7n1.c16ccnn18.C7C4=O.C8(C)C.CO5.N46 |
O=C(NCCO)C1CCCN(C(=O)c2ccc(F)cc2)C1 | 1535607 | [O][=C][Branch1][Branch1][N][C][C][O][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][#C] | C16CCCN4C1.c17ccc(F)cc1.O=C36.C5CO.C47=O.N35 |
Cn1cc(C(=O)OCCOC(N)=O)c(C(C)(C)C)n1 | 1743542 | [C][N][C][=C][Branch1][=C][C][=Branch1][C][=O][O][C][C][O][C][Branch1][C][N][=O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][C] | Cn1cc6c7n1.C7(C)(C)C.C26=O.C4C5.C3(N)=O.O24.O35 |
CN(Cc1nccn1C(F)F)C(=O)CN1CCCS1(=O)=O | 1565898 | [C][N][Branch1][=C][C][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][C][F][F][C][=Branch1][C][=O][C][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O] | N14CCCS1(=O)=O.c16nccn15.C2(=O)C4.CN23.C5(F)F.C36 |
CCC(=O)Nc1cccc(NS(=O)(=O)c2ccc(C)s2)c1 | 399914 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][=C][Ring1][S] | S4(=O)(=O)c1ccc(C)s1.c15cccc6c1.CCC3=O.N35.N46 |
O=C1CCC(NC(=O)Nc2ccccc2Cl)CN1 | 1849270 | [O][=C][C][C][C][Branch1][S][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][N][Ring1][P] | O=C1CCC6CN1.c15ccccc1Cl.C34=O.N36.N45 |
Cc1cc(NC(=O)c2ccc(-n3ccnn3)cc2)[nH]n1 | 1909803 | [C][C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O][NH1][N][=Ring2][Ring1][Ring1] | c16ccc7cc1.Cc1cc5[nH]n1.n17ccnn1.C46=O.N45 |
CCCOc1ccc(C(=O)CCC(=O)N2CCC2)cc1 | 827122 | [C][C][C][O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][C][=C][Ring1][S] | c15ccc6cc1.C6(=O)CCC3=O.N13CCC1.CCC4.O45 |
COc1ccccc1CNC(=O)c1cccc(OC)c1F | 1737711 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][F] | c16cccc4c1F.c13ccccc17.C26=O.CO3.C57.N25.O4C |
COc1cc(OC)cc(C(=O)N2CC(=O)Nc3ccccc32)c1 | 71322 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=C][Ring2][Ring1][Branch1] | N14CC(=O)Nc2ccccc21.c15cc6cc7c1.C47=O.CO5.O6C |
COc1ccc2nc3c(cc2c1)CN(C1CCC1)C(=O)CO3 | 221713 | [C][O][C][=C][C][=C][N][=C][C][=Branch1][Branch2][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][=Branch1][C][=O][C][O][Ring1][#C] | c14ccc2nc3c(cc2c1)CN5C(=O)CO3.C15CCC1.CO4 |
O=C(NC1CC1)c1nnc2c(-c3cccs3)ccnn12 | 1880929 | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=N][N][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][C][=N][N][Ring1][=C][Ring1][O] | c16nnc2c7ccnn12.c17cccs1.O=C46.C15CC1.N45 |
N#Cc1ccc(NCC2(O)CCOCC2)cc1Cl | 1291887 | [N][#C][C][=C][C][=C][Branch1][=C][N][C][C][Branch1][C][O][C][C][O][C][C][Ring1][#Branch1][C][=C][Ring1][#C][Cl] | N#Cc1ccc4cc1Cl.C15(O)CCOCC1.N34.C35 |
Cc1noc(C)c1NC(=O)CCCc1ccccc1 | 892540 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1noc(C)c13.C2(=O)CCC4.c14ccccc1.N23 |
COCCNS(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC2)c1 | 961848 | [C][O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][=C][Ring1][=N] | S6(=O)(=O)c1ccc(Cl)c7c1.N13CCC1.C4C5.C37=O.CO4.N56 |
CC(=O)N1CCCC1CCc1cc(-c2cccnc2)ncn1 | 1873453 | [C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][=N][Ring1][N] | c15cc6ncn1.N13CCCC14.c16cccnc1.CC3=O.C4C5 |
CC(=O)c1ccc(C(=O)OC(C)c2nnc(-c3ccccc3)o2)s1 | 436908 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][S][Ring2][Ring1][Branch1] | c16ccc7s1.c18nnc9o1.c19ccccc1.CC6=O.C47=O.C58C.O45 |
O=C(NC1CCCC1)c1cccc(NS(=O)(=O)c2ccccc2)c1 | 205229 | [O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S] | S4(=O)(=O)c1ccccc1.c17cccc5c1.C16CCCC1.O=C37.N36.N45 |
COc1ccc(C(C)(C)CO)c(Br)c1 | 980732 | [C][O][C][=C][C][=C][Branch1][#Branch2][C][Branch1][C][C][Branch1][C][C][C][O][C][Branch1][C][Br][=C][Ring1][N] | c12ccc3c(Br)c1.C3(C)(C)CO.CO2 |
O=C(NCCNC(=O)C1CC1)Nc1cc(F)cc(F)c1 | 1649724 | [O][=C][Branch1][=C][N][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2] | c17cc(F)cc(F)c1.O=C23.C5C6.C48=O.C18CC1.N25.N46.N37 |
Subsets and Splits
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