SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COc1ccnc(NC(=O)c2cccnc2OCC(F)F)c1 | 1371927 | [C][O][C][=C][C][=N][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][F][=C][Ring2][Ring1][Ring2] | c16ccnc7c1.c18cccnc15.C4C(F)F.C38=O.CO6.N37.O45 |
Cc1ccc(C(C)(C)C(=O)NCc2ccc(-n3ccnc3)cc2)cc1 | 1194382 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O][C][=C][Ring2][Ring1][Branch2] | Cc1ccc6cc1.c17ccc8cc1.C6(C)(C)C4=O.n18ccnc1.N45.C57 |
O=C(CNc1ccc(F)cc1F)N1CCCCCC1 | 824752 | [O][=C][Branch1][#C][C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][C][C][C][C][C][C][Ring1][#Branch1] | c14ccc(F)cc1F.N12CCCCCC1.O=C2C3.N34 |
CCc1cccc(OCc2nc(C(C)=O)cs2)c1 | 974866 | [C][C][C][=C][C][=C][C][Branch1][P][O][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][S][Ring1][Branch2][=C][Ring1][S] | c17cccc4c1.c16nc5cs1.C5(C)=O.CC7.O34.C36 |
COc1ccc(C)cc1NC(=O)CSc1nnc(C2CC2)n1C | 102555 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C] | c14ccc(C)cc16.c17nnc8n1C.C3(=O)C5.C18CC1.CO4.N36.S57 |
COc1ccccc1C(CO)Cc1ccc(F)cc1 | 216359 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c12ccccc13.c14ccc(F)cc1.C3(C4)CO.CO2 |
CCn1cc(NC(=O)Nc2ccccc2C)c(C(N)=O)n1 | 1788951 | [C][C][N][C][=C][Branch1][S][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=N][Ring2][Ring1][Ring1] | n18cc5c7n1.c16ccccc1C.C34=O.C7(N)=O.CC8.N35.N46 |
CCNC(=O)Cn1ccc(-c2cccc(-c3nccc(OC)n3)c2)n1 | 327209 | [C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][Branch2][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=N][C][=N][C][=C][C][Branch1][Ring1][O][C][=N][Ring1][Branch2][=C][Ring1][=C][=N][Ring2][Ring1][Ring1] | c18cccc9c1.c19nccc5n1.n17ccc8n1.C4(=O)C7.CC6.N46.O5C |
CCC1CCC(NC(=O)N(C)Cc2ccccn2)CC1 | 1580479 | [C][C][C][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring2][Ring1][C] | C18CCC6CC1.c17ccccn1.C34=O.N45C.CC8.N36.C57 |
CC(C)(C)C(C#N)NC(=O)c1cccc(OCC(F)F)n1 | 1355990 | [C][C][Branch1][C][C][Branch1][C][C][C][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=N][Ring1][O] | CC(C)(C)C5C#N.c16cccc4n1.C3C(F)F.C26=O.N25.O34 |
O=C1CCN(C(=O)COc2ccc(-c3ccccc3)cc2)CC1 | 427738 | [O][=C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][C][Ring2][Ring1][=Branch1] | O=C1CCN4CC1.c16ccc7cc1.c17ccccc1.C4(=O)C5.O56 |
COc1ccc(OC)c(CCC(=O)N=c2[nH]nc3cc(C)ccn23)c1 | 1307926 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][=C][NH1][N][=C][C][=C][Branch1][C][C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][=C][Ring2][Ring1][#Branch1] | C6CC(=O)N=c1[nH]nc2cc(C)ccn12.c14ccc5c6c1.CO4.O5C |
CC(Sc1nc(N)cc(N)n1)C(=O)NC1CCCCC1C | 131521 | [C][C][Branch1][S][S][C][=N][C][Branch1][C][N][=C][C][Branch1][C][N][=N][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C] | c15nc(N)cc(N)n1.C14CCCCC1C.CC3C2=O.S35.N24 |
CCCNC(=O)N(CC)Cc1ccc2c(c1)OCCO2 | 584795 | [C][C][C][N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c18ccc2c(c1)OCCO2.CCC5.C34=O.N467.N35.C6C.C78 |
Fc1ccccc1CN1CCOC(Cc2ccccc2)C1 | 336945 | [F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N] | Fc1ccccc15.N13CCOC4C1.c16ccccc1.C35.C46 |
COc1cc(O)cc2c1CCNC2c1c(C)ncnc1C | 1094744 | [C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][C][N][C][Ring1][=Branch1][C][=C][Branch1][C][C][N][=C][N][=C][Ring1][#Branch1][C] | c13cc(O)cc2c1CCNC2c1c(C)ncnc1C.CO3 |
CC(NS(N)(=O)=O)c1cccc(Br)c1 | 1091292 | [C][C][Branch1][#Branch2][N][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c13cccc(Br)c1.N2S(N)(=O)=O.CC23 |
COC(=O)c1coc(C(=O)N2CCCC2c2ccc(F)cc2)c1 | 1548592 | [C][O][C][=Branch1][C][=O][C][=C][O][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1] | c17ccc(F)cc1.c16coc5c1.N14CCCC17.C36=O.C45=O.CO3 |
CC1(C)CN(CCC(=O)c2cccc(Br)c2)CCO1 | 1667049 | [C][C][Branch1][C][C][C][N][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][C][O][Ring2][Ring1][C] | CC1(C)CN3CCO1.c14cccc(Br)c1.C3CC4=O |
CS(=O)(=O)c1cccc(OCc2cccc(C#N)c2)c1 | 475272 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#C][O][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][Ring1][S] | CS(=O)(=O)c1cccc4c1.c15cccc(C#N)c1.O34.C35 |
Cc1nc(-c2ccc3c(c2)NC(=O)CO3)c(C)s1 | 377305 | [C][C][=N][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][Ring1][Branch2][=C][Branch1][C][C][S][Ring1][P] | c14ccc2c(c1)NC(=O)CO2.Cc1nc4c(C)s1 |
CC(=O)c1c(C)nn(S(=O)(=O)c2ccc(Cl)cc2)c1C | 95225 | [C][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][S][C] | c13c(C)nn(S(=O)(=O)c2ccc(Cl)cc2)c1C.CC3=O |
CCC(CC)NC(=O)c1cnn(C(C)CC)c1C1CC1 | 1345455 | [C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][#Branch1][C][Branch1][C][C][C][C][C][=Ring1][=Branch2][C][C][C][Ring1][Ring1] | c14cnn5c16.CCC3CC.C5(C)CC.C24=O.C16CC1.N23 |
CCn1c(C)cc(C(=O)CN2CCC3(CC2)OCCO3)c1C | 1195613 | [C][C][N][C][Branch1][C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][Ring2][Ring1][Ring1][C] | N14CCC2(CC1)OCCO2.n16c(C)cc5c1C.C5(=O)C4.CC6 |
C=CCNC(=O)c1cc(C2CC2)nc(SC)c1C#N | 652311 | [C][=C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][Branch1][Ring1][S][C][=C][Ring1][O][C][#N] | c15cc7nc6c1C#N.C=CC4.C35=O.C17CC1.N34.S6C |
CCC(=O)Nc1ccc(O)c(C(=O)N(C)Cc2cccc(C#N)c2)c1 | 742368 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring2] | c16ccc(O)c7c1.c18cccc(C#N)c1.CCC3=O.C47=O.N45C.N36.C58 |
CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCCOC)ccc21 | 295098 | [C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][NH1][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Ring1][=N][Ring2][Ring1][Ring1] | n17c(=O)c(=O)[nH]c2cc6ccc21.C36=O.C5C4.CC7.N35.O4C |
CCCCNC(=O)NCc1ccc(NC(N)=O)cc1 | 1194977 | [C][C][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=C][Ring1][#Branch2] | c18ccc7cc1.CCCC5.C23=O.C4(N)=O.N25.N36.C68.N47 |
C=CCn1cc(-c2cn(CCCN3CCCC3=O)nn2)c(C)n1 | 1405722 | [C][=C][C][N][C][=C][Branch2][Ring1][Branch1][C][=C][N][Branch1][N][C][C][C][N][C][C][C][C][Ring1][Branch1][=O][N][=N][Ring1][=C][C][Branch1][C][C][=N][Ring2][Ring1][Ring2] | n14cc7c(C)n1.c17cn5nn1.N16CCCC1=O.C5CC6.C=CC4 |
O=C1CCCCCN1CCCNc1nc2ccccc2s1 | 516224 | [O][=C][C][C][C][C][C][N][Ring1][#Branch1][C][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c14nc2ccccc2s1.O=C1CCCCCN15.C5CC3.N34 |
CN(C)C(=O)CN(Cc1cc(C#N)cs1)CC(F)(F)F | 1411410 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][Branch1][=N][C][C][=C][C][Branch1][Ring1][C][#N][=C][S][Ring1][#Branch1][C][C][Branch1][C][F][Branch1][C][F][F] | c16cc(C#N)cs1.C5C(F)(F)F.C2(=O)C3.CN2C.N345.C46 |
COC(=O)c1ccccc1NC(=O)c1cnn2c1OCCC2 | 1915397 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=N][N][C][=Ring1][Branch1][O][C][C][C][Ring1][=Branch1] | c17cnn2c1OCCC2.c16ccccc15.C36=O.C47=O.CO3.N45 |
Cc1nc2ccccc2c(=O)n1CC(=O)N1CCN(CC(C)O)CC1 | 954251 | [C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][O][C][C][Ring1][#Branch2] | Cc1nc2ccccc2c(=O)n15.N13CCN4CC1.C5C3=O.C4C(C)O |
CC(=O)N1CCC(NC(=O)Nc2cccc3cccnc23)CC1 | 585279 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2] | c17cccc2cccnc12.N14CCC8CC1.CC4=O.C56=O.N58.N67 |
O=S(=O)(Cc1ccccc1)Nc1nc2ccccc2s1 | 552 | [O][=S][=Branch1][C][=O][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c14nc2ccccc2s1.c15ccccc1.O=S3(=O)C5.N34 |
CC(=O)c1csc(NC(=O)c2ccn(-c3ccccc3Cl)n2)n1 | 718281 | [C][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=Ring1][N][=N][Ring2][Ring1][Ring2] | c18ccccc1Cl.c16csc5n1.c17ccn8n1.CC6=O.C47=O.N45 |
Cc1ccccc1C(NC(=O)NCc1ncnn1C)C(C)(C)C | 1234551 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][=N][C][=N][N][Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][C] | Cc1ccccc17.C47C(C)(C)C.c16ncnn1C.C23=O.N24.N35.C56 |
Cn1nc2n(c1=O)CCN(CC(=O)NCCC(C)(C)C)C2 | 1915732 | [C][N][N][=C][N][Branch1][Branch1][C][Ring1][Branch1][=O][C][C][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][C] | Cn1nc2n(c1=O)CCN4C2.C5CC(C)(C)C.C4C3=O.N35 |
COc1ccc(CNC(=O)c2cc3cc(OC)ccc3n2C)cc1 | 465071 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][N][Ring1][O][C][C][=C][Ring2][Ring1][=Branch1] | c18cc2cc6ccc2n1C.c15ccc9cc1.C48=O.CO5.C79.N47.O6C |
CN(C)C(=O)Sc1cccc(NC(=O)c2ccncc2F)c1 | 1715812 | [C][N][Branch1][C][C][C][=Branch1][C][=O][S][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][F][=C][Ring1][S] | c17cccc5c1.c16ccncc1F.C3(=O)S7.CN3C.C46=O.N45 |
CC(C)c1nnc(CCC(=O)Nc2ccc3c4c(cccc24)CC3)o1 | 1108816 | [C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring1][=Branch2][O][Ring2][Ring1][=Branch1] | c16ccc2c3c(cccc13)CC2.c17nnc8o1.C8CC5=O.CC7C.N56 |
Cc1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)n(C)n1 | 983535 | [C][C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring1][S][N][Branch1][C][C][N][=Ring2][Ring1][Branch2] | c18ccc2c(c1)OCO2.Cc1cc7n(C)n1.N15CCN6CC1.C57=O.C68 |
COCCOc1cccc(C(=O)NCc2cnc(C)s2)c1 | 1571468 | [C][O][C][C][O][C][=C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][=C][N][=C][Branch1][C][C][S][Ring1][=Branch1][=C][Ring1][S] | c16cccc8c1.c19cnc(C)s1.C4C5.C38=O.CO4.O56.N37.C79 |
Cc1ccc(NC(=O)C(C)NC(=O)c2ccc(Cl)cc2)nc1 | 1041413 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][Ring2][Ring1][Branch1] | Cc1ccc6nc1.c17ccc(Cl)cc1.C3(=O)C5C.C47=O.N36.N45 |
Cc1ccc(N(C)C(=O)C2COc3ccccc3O2)c(C)c1 | 764771 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][Branch1][C][C][=C][Ring2][Ring1][Branch1] | C16COc2ccccc2O1.Cc1ccc5c(C)c1.N45C.C46=O |
CNC(=O)NCC(=O)NCc1ccc(-c2nc3ccccc3s2)o1 | 1336156 | [C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][O][Ring1][=C] | c1%10nc2ccccc2s1.c19ccc%10o1.C7C6=O.C45=O.CN4.N57.N68.C89 |
Cc1cc(F)cc2c(=O)c(C(=O)NCCC(=O)N3CCCC3)c[nH]c12 | 1271316 | [C][C][=C][C][Branch1][C][F][=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][NH1][C][Ring2][Ring1][Branch2][=Ring2][Ring1][Ring1] | Cc1cc(F)cc2c(=O)c7c[nH]c12.C6CC5=O.N15CCCC1.C47=O.N46 |
CCOc1c(OC)cc(C#N)c(Br)c1Br | 123499 | [C][C][O][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][Br][=C][Ring1][O][Br] | c13c4cc(C#N)c(Br)c1Br.CC2.O23.O4C |
COCC(=O)N1CCCC1c1nc(C)cc(N(C)C)n1 | 1026188 | [C][O][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][C][Branch1][C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][#Branch2] | c15nc4cc(C)n1.N12CCCC15.C3C2=O.N4(C)C.CO3 |
CCc1ccccc1NC(=O)NC1CC(=O)N(CC(C)(C)C)C1 | 1786870 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][O] | c17ccccc14.C15CC(=O)N6C1.C6C(C)(C)C.C23=O.CC7.N24.N35 |
CC(C)(C)OC(=O)N1CC2CC1CN2Cc1ccccc1 | 454028 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | N14CC2CC1CN26.c17ccccc1.CC5(C)C.C34=O.O35.C67 |
COc1cccc(C(=O)Nc2cc(-c3ncco3)ccc2C)c1O | 1906179 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][Branch2][C][=N][C][=C][O][Ring1][Branch1][=C][C][=C][Ring1][O][C][=C][Ring2][Ring1][Branch1][O] | c15cccc7c1O.c16cc8ccc1C.c18ncco1.C47=O.CO5.N46 |
Cc1nc2ccc(C(=O)OCC(=O)NCC(C)C)cc2nc1C | 116877 | [C][C][=N][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][=C][Ring1][P][N][=C][Ring2][Ring1][Branch1][C] | Cc1nc2ccc7cc2nc1C.C5C4=O.C6C(C)C.C37=O.O35.N46 |
Cc1ccc(N)c(C)c1NC(=O)CCOc1ccccc1 | 1794989 | [C][C][=C][C][=C][Branch1][C][N][C][Branch1][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1ccc(N)c(C)c15.c14ccccc1.C2(=O)CC3.N25.O34 |
N#Cc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCCO3)cc1 | 284861 | [N][#C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1] | N#Cc1ccc(S5(=O)=O)cc1.c16ccc2c(c1)OCCO2.N45.C46 |
CCc1nc(CC(=O)OCc2nc(-c3ccsc3)no2)cs1 | 752528 | [C][C][C][=N][C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][O][C][C][=N][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][O][Ring1][#Branch2][=C][S][Ring2][Ring1][Ring2] | c16nc7cs1.c18nc9no1.c19ccsc1.C7C4=O.CC6.O45.C58 |
CCNC(=O)c1c(-c2ccccc2OCC)cnnc1N | 1885425 | [C][C][N][C][=Branch1][C][=O][C][=C][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][=N][N][=C][Ring1][#C][N] | c17c8cnnc1N.c18ccccc15.C37=O.CC6.N36.O45.C4C |
Cc1ccc(N(C)C(=O)c2ccc(-n3ccnn3)cc2)c(C)c1 | 1350096 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc5c(C)c1.c16ccc7cc1.n17ccnn1.N45C.C46=O |
COc1ccc(NC(=O)c2cc(F)cc3[nH]cnc23)c(Cl)c1 | 896154 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][NH1][C][=N][C][Ring1][#Branch2][=Ring1][Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring2] | c17cc(F)cc2[nH]cnc12.c15ccc6c(Cl)c1.C47=O.CO5.N46 |
CN(C)C(=O)N1CCCC(C(=O)NCCCc2ccc(F)cc2)C1 | 1573014 | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1] | N14CCCC7C1.c18ccc(F)cc1.C6CC8.CN3C.C34=O.C57=O.N56 |
COc1ccc(-c2nc(CNC(=O)c3cnoc3C)no2)cc1 | 862286 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][=N][O][C][=Ring1][Branch1][C][=N][O][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | c15ccc9cc1.c19nc8no1.c17cnoc1C.C47=O.CO5.C68.N46 |
COCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1 | 59914 | [C][O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N] | S7(=O)(=O)c1ccc4cc1.c15ccccc1.C3C6.CO3.N67.O45 |
CCC(C)NC(=O)N(C)Cc1ccc(OC)c(F)c1 | 577527 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][F][=C][Ring1][=Branch2] | c17ccc4c(F)c1.CCC5C.C23=O.N36C.N25.C67.O4C |
O=C(NCc1cccc(O)c1)c1cc(Cl)c[nH]1 | 1816434 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][C][Branch1][C][Cl][=C][NH1][Ring1][=Branch1] | c15cccc(O)c1.c14cc(Cl)c[nH]1.O=C24.N23.C35 |
COc1ccccc1C(=O)Nc1ccc(-c2cn3cccnc3n2)cc1 | 102633 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][=C][Ring1][#C] | c18cn2cccnc2n1.c15ccccc17.c16ccc8cc1.C47=O.CO5.N46 |
CCCCn1nnc(CO)c1COc1ccc(Cl)cc1 | 841107 | [C][C][C][C][N][N][=N][C][Branch1][Ring1][C][O][=C][Ring1][#Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | n14nnc5c16.c13ccc(Cl)cc1.CCCC4.C5O.C26.O23 |
COc1ccccc1C=CCN1CCn2c(nnc2C(F)(F)F)C1 | 1921260 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][N][C][C][N][C][=Branch1][=C][=N][N][=C][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=N] | N14CCn2c6nnc2C1.c13ccccc1C=5.C6(F)(F)F.C=5C4.CO3 |
Cc1ccc(Cc2nnc(NCc3cc(C(N)=O)cs3)s2)cc1 | 1556789 | [C][C][=C][C][=C][Branch2][Ring1][O][C][C][=N][N][=C][Branch1][P][N][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][S][Ring1][Branch2][S][Ring1][#C][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc9cc1.c17nnc5s1.c18cc6cs1.C6(N)=O.C79.N45.C48 |
O=C(c1ccc[nH]c1=O)N1CCN(c2ccc(Cl)cc2)CC1 | 726178 | [O][=C][Branch1][#Branch2][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=N] | c15ccc[nH]c1=O.N13CCN4CC1.c14ccc(Cl)cc1.O=C35 |
CC1CCCCC1NC(=O)COc1ccc2ccc(=O)oc2c1 | 78769 | [C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][O] | c15ccc2ccc(=O)oc2c1.CC1CCCCC16.C3(=O)C4.N36.O45 |
COc1ccccc1COC1CCN(C(=O)c2ccccn2)CC1 | 1412308 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=C] | c16ccccc18.C15CCN3CC1.c17ccccn1.C37=O.CO6.C48.O45 |
C=CCCCN(C)C(=O)c1cc2cccc(OC)c2o1 | 1119653 | [C][=C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][Ring1][O] | c16cc2cccc4c2o1.C=CCCC5.N35C.C36=O.O4C |
N#Cc1cccc(CNC(=O)N2CCOCC2C2CC2)c1 | 1363633 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Ring1] | N#Cc1cccc6c1.N14CCOCC17.C34=O.C17CC1.C56.N35 |
Cc1cnc(C(=O)N2CCOC(C)(C(N)=O)C2)cn1 | 1028886 | [C][C][=C][N][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][O][C][Branch1][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][#Branch2][C][=N][Ring2][Ring1][C] | N13CCOC4(C)C1.Cc1cnc5cn1.C35=O.C4(N)=O |
Cc1ocnc1CNC(=O)Nc1ccccc1OCC(C)C | 1435574 | [C][C][O][C][=N][C][=Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][C][C] | c17ccccc15.Cc1ocnc18.C4C(C)C.C23=O.C68.N26.N37.O45 |
COc1cc(C)nc(N2CCN(C(C)c3nc(C)no3)CC2)n1 | 954233 | [C][O][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][=Branch2][N][C][C][N][Branch1][#C][C][Branch1][C][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][C][Ring1][=C][=N][Ring2][Ring1][Branch1] | c14cc(C)nc6n1.N16CCN5CC1.c17nc(C)no1.C57C.CO4 |
CN(C)C(=O)CN(CC(F)(F)F)C(=O)c1cc2ccccc2o1 | 1169826 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c17cc2ccccc2o1.C6C(F)(F)F.C3(=O)C5.CN3C.N456.C47=O |
Cc1nn(C)c2ncnc(N(C)Cc3ccco3)c12 | 1036663 | [C][C][=N][N][Branch1][C][C][C][=N][C][=N][C][Branch1][=N][N][Branch1][C][C][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][C][Ring1][=C] | Cc1nn(C)c2ncnc5c12.c16ccco1.N45C.C46 |
CC(C)C(OC(=O)c1cnccn1)C(=O)NC1CCCC1 | 1765536 | [C][C][Branch1][C][C][C][Branch1][=C][O][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1] | CC(C)C4C3=O.c16cnccn1.C15CCCC1.C26=O.O24.N35 |
CC(c1ccon1)N(C)C(=O)Cn1ccc2ncccc2c1=O | 1472699 | [C][C][Branch1][Branch2][C][C][=C][O][N][=Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] | n15ccc2ncccc2c1=O.c16ccon1.C3(=O)C5.CC46.N34C |
CC(=O)Nc1ccc(C(=O)CSc2nc(C)cc(C)n2)cc1 | 40059 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][=C][Ring2][Ring1][C] | c17nc(C)cc(C)n1.c15ccc6cc1.C6(=O)C4.CC3=O.N35.S47 |
O=C1CCN(C(=O)CSc2cccc(Br)c2)CCN1 | 1482421 | [O][=C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][C][N][Ring2][Ring1][C] | O=C1CCN3CCN1.c15cccc(Br)c1.C3(=O)C4.S45 |
Cc1cc(=O)[nH]c(SCc2nc(-c3ccccc3C)no2)n1 | 90562 | [C][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][Branch1][S][C][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][Ring1][N][=N][Ring2][Ring1][Branch1] | Cc1cc(=O)[nH]c6n1.c17ccccc1C.c15nc7no1.S46.C45 |
C=CCN(CC=C)S(=O)(=O)c1ccc(N2CCOC2=O)cc1 | 1153846 | [C][=C][C][N][Branch1][Ring2][C][C][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][C][=C][Ring1][N] | S5(=O)(=O)c1ccc6cc1.N16CCOC1=O.C=CC3.N345.C4C=C |
CCN(Cc1cccc(C)c1)C(=O)COc1ccccc1C#N | 608110 | [C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N] | c14ccccc1C#N.c17cccc(C)c1.C2(=O)C3.N256.CC5.C67.O34 |
CC(C)CNC(=O)C1(NC(=O)c2cnn3ncccc23)CCCC1 | 1171491 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=N][N][N][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1][C][C][C][C][Ring1][P] | c19cnn2ncccc12.C178CCCC1.CC(C)C6.C48=O.C59=O.N46.N57 |
CCn1c(SCC(=O)Nc2ccccc2C#N)nc2ccccc21 | 88070 | [C][C][N][C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | n16c7nc2ccccc21.c15ccccc1C#N.C4C3=O.CC6.S47.N35 |
COc1cc(C#N)ccc1OCCN(C)Cc1nc(C)cs1 | 1872647 | [C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][C][C][N][Branch1][C][C][C][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1] | c13cc(C#N)ccc14.c17nc(C)cs1.C2C5.N56C.CO3.O24.C67 |
COc1ccc(CN(C)c2ncccc2C(N)=O)cc1F | 370090 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][Branch1][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][C][F] | c13ccc7cc1F.c15ncccc16.N45C.C6(N)=O.CO3.C47 |
Cn1c(N)c(C(=O)COC(=O)C2CCC(=O)N2)c(=O)n(C)c1=O | 69730 | [C][N][C][Branch1][C][N][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring2][Ring1][Branch1][=O] | Cn1c(N)c6c(=O)n(C)c1=O.C15CCC(=O)N1.C6(=O)C4.C35=O.O34 |
O=C(NCCn1ccc(-c2ccncc2)n1)Nc1ccccc1Cl | 1525617 | [O][=C][Branch2][Ring1][Branch1][N][C][C][N][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][Ring1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c16ccccc1Cl.n17ccc8n1.c18ccncc1.O=C34.C5C7.N35.N46 |
Cc1ccc(NC(=O)c2cc(C3CC3)[nH]n2)c(Br)c1 | 556030 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2][C][Branch1][C][Br][=C][Ring2][Ring1][C] | Cc1ccc5c(Br)c1.c16cc7[nH]n1.C46=O.C17CC1.N45 |
CN(C)c1ccc(C(=O)Nc2ccc(Cl)cc2)cn1 | 426789 | [C][N][Branch1][C][C][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][Ring1][S] | c14ccc6cn1.c15ccc(Cl)cc1.CN4C.C36=O.N35 |
CCOC(=O)NC1CCCN(C(=O)c2ccccn2)C1 | 650849 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=C] | C17CCCN5C1.c18ccccn1.C34=O.C58=O.CC6.O36.N47 |
COCCCNC(=O)CNc1ccc(C)cc1C | 424803 | [C][O][C][C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C] | c16ccc(C)cc1C.C3CC4.C2(=O)C5.CO3.N24.N56 |
CN(Cc1ccccc1F)C(=O)C1CCCN(C(=O)c2ccoc2)C1 | 1637986 | [C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][Ring1][=N] | c18ccccc1F.C16CCCN4C1.c17ccoc1.CN35.C36=O.C47=O.C58 |
O=C(CN1CCCCCC1=O)Nc1ccc(N2CCCC2)nc1 | 408985 | [O][=C][Branch1][N][C][N][C][C][C][C][C][C][Ring1][#Branch1][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][Ring1][O] | N16CCCCCC1=O.c15ccc4nc1.N14CCCC1.O=C3C6.N35 |
CC(=O)Nc1cccc(C(=O)NCc2ccnc(OC(C)(C)C)c2)c1 | 1425239 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][O][=C][Ring2][Ring1][Branch1] | c18cccc9c1.c1%10ccnc6c1.C5(C)(C)C.CC3=O.C49=O.N38.N47.C7%10.O56 |
CCc1c(-c2nc(-c3ccc(C#N)cn3)no2)[nH]c(C)c1C(C)=O | 1380427 | [C][C][C][=C][Branch2][Ring1][=Branch1][C][=N][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][=N][O][Ring1][=N][NH1][C][Branch1][C][C][=C][Ring2][Ring1][Ring1][C][Branch1][C][C][=O] | c15c6[nH]c(C)c14.c17ccc(C#N)cn1.c16nc7no1.C4(C)=O.CC5 |
CNC(=O)C(C)CN(C)C(=O)Cc1c(F)cccc1F | 1302975 | [C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | c15c(F)cccc1F.C2(=O)C(C)C4.C3(=O)C5.N34C.CN2 |
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