SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1nc(NC(=O)Cc2c(C)noc2C)sc1-c1ccccn1 | 366340 | [C][C][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][S][C][=Ring1][S][C][=C][C][=C][C][=N][Ring1][=Branch1] | Cc1nc4sc16.c15c(C)noc1C.c16ccccn1.C3(=O)C5.N34 |
O=C(CCSc1nncn1-c1ccccc1)c1ccc(F)cc1 | 1438316 | [O][=C][Branch2][Ring1][Ring1][C][C][S][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c13ccc(F)cc1.c15nncn14.c14ccccc1.O=C3CC2.S25 |
CN(C)C(=O)CN(C)C(=O)c1cccnc1N1CCCCC1 | 952672 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1] | c16cccnc15.N15CCCCC1.C2(=O)C4.CN2C.N34C.C36=O |
CC(c1ccc(F)cc1)N(C)S(=O)(=O)Cc1ccccc1 | 1019738 | [C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccc(F)cc1.c15ccccc1.S3(=O)(=O)C5.CC24.N23C |
N#CC1(C(=O)NCc2nc3ccc(F)cc3[nH]2)CCCCC1 | 1237136 | [N][#C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][C][C][C][C][Ring2][Ring1][Ring2] | c17nc2ccc(F)cc2[nH]1.N#CC16CCCCC1.C46=O.N45.C57 |
C=CCN(CCC#N)c1cc(NC(C)=O)ccc1OC | 107594 | [C][=C][C][N][Branch1][Branch1][C][C][C][#N][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][C][=C][Ring1][#Branch2][O][C] | c16cc7ccc13.C5CC#N.C=CC4.N456.C2(C)=O.N27.O3C |
CN(C)C(=O)c1cccc(OC(=O)CSc2ccncc2)c1 | 1208485 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][S][O][C][=Branch1][C][=O][C][S][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][P] | c17cccc5c1.c18ccncc1.C3(=O)C6.CN4C.C47=O.O35.S68 |
CC(C)(C)OC(=O)NCC1CCCN(c2ncccc2F)C1 | 1403511 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][C][N][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][=N] | C18CCCN7C1.c17ncccc1F.CC5(C)C.C34=O.O35.N46.C68 |
COc1ccc(NC(=O)C2CN(C(=O)c3cnccn3)C2)cc1 | 964980 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Ring1][N][C][=C][Ring2][Ring1][Branch1] | c16ccc7cc1.c18cnccn1.C19CN5C1.C49=O.C58=O.CO6.N47 |
CCOCC1CCCN(C(=O)CNC(=O)c2ccc(C)c(C)c2)C1 | 1048233 | [C][C][O][C][C][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][Ring2][Ring1][Ring2] | c18ccc(C)c(C)c1.C19CCCN3C1.C3(=O)C7.C48=O.CC5.O56.C69.N47 |
COCCN(C)S(=O)(=O)c1c(C)cc(C)cc1C | 1059532 | [C][O][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C] | S4(=O)(=O)c1c(C)cc(C)cc1C.C2C3.N34C.CO2 |
COc1ccc(-c2ccc(CNS(N)(=O)=O)s2)cc1 | 1897087 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][O][C][N][S][Branch1][C][N][=Branch1][C][=O][=O][S][Ring1][O][C][=C][Ring1][P] | c13ccc6cc1.c16ccc5s1.N4S(N)(=O)=O.CO3.C45 |
Cc1ccc(C)c(Nc2nc(NCCO)nc3c2cnn3C)c1 | 394394 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch1][N][C][=N][C][Branch1][Branch1][N][C][C][O][=N][C][=C][Ring1][#Branch2][C][=N][N][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch1] | c15nc6nc2c1cnn2C.Cc1ccc(C)c7c1.C4CO.N57.N46 |
CC(C)CC(=O)N1CCCN(C(=O)c2ccc3cnsc3c2)CC1 | 1173111 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=N][S][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][Ring2][Ring1][C] | c16ccc2cnsc2c1.N14CCCN5CC1.CC(C)CC4=O.C56=O |
CC(C)N(CC(=O)Nc1ccc(F)cc1)C(=O)c1cc(C2CC2)[nH]n1 | 938867 | [C][C][Branch1][C][C][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2] | c17ccc(F)cc1.c18cc9[nH]n1.C6C3=O.CC5C.N456.C48=O.C19CC1.N37 |
COc1ccc(C(=O)Nc2ccc3c(C)cc(C)nc3n2)cc1 | 1821495 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=N][C][Ring1][Branch2][=N][Ring1][N][C][=C][Ring2][Ring1][Branch1] | c16ccc2c(C)cc(C)nc2n1.c15ccc7cc1.C47=O.CO5.N46 |
Cc1ccc(C)c(OCCN2C(=O)c3ccccc3S2(=O)=O)c1 | 170772 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch2][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][=Branch1][C][=O][=O][=C][Ring2][Ring1][=Branch1] | N16C(=O)c2ccccc2S1(=O)=O.Cc1ccc(C)c5c1.C4C6.O45 |
Cc1ccc(-c2nnc(N(C)C(=O)c3cccnc3)s2)cn1 | 43990 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][N][=C][Branch1][P][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][#C][C][=N][Ring2][Ring1][Branch1] | Cc1ccc7cn1.c17nnc5s1.c16cccnc1.N45C.C46=O |
CC(=O)c1cc(C(=O)NC(C)(C)CC2Cc3ccccc3C2)[nH]n1 | 1571287 | [C][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][NH1][N][=Ring2][Ring1][Branch1] | C18Cc2ccccc2C1.c16cc7[nH]n1.C5(C)(C)C8.CC6=O.C47=O.N45 |
Cc1ccc(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)cc1 | 1003121 | [C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][F][C][C][Ring1][#C][C][=C][Ring2][Ring1][#Branch1] | c15ccc(C#N)cc1F.Cc1ccc6cc1.N14CCN5CC1.C46=O |
CCOC(=O)c1cnc(Cc2ccccc2C)nc1N | 797966 | [C][C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=C][Ring1][=C][N] | c15cnc6nc1N.c17ccccc1C.C35=O.CC4.O34.C67 |
CCNC(=O)COc1ccc(-c2nc(CC)no2)cc1 | 1634131 | [C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][N][C][=N][C][Branch1][Ring1][C][C][=N][O][Ring1][#Branch1][C][=C][Ring1][=N] | c15ccc8cc1.c18nc7no1.C3(=O)C4.CC6.N36.O45.C7C |
Cc1n[nH]c(C)c1NC(=O)CSc1ccc2ccccc2n1 | 1189219 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2] | c16ccc2ccccc2n1.Cc1n[nH]c(C)c15.C3(=O)C4.N35.S46 |
Cc1cc(C(=O)Nc2ccc(C(=O)NC3CCCC3)cc2C)[nH]n1 | 924748 | [C][C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][C][NH1][N][=Ring2][Ring1][#Branch1] | c16ccc9cc1C.Cc1cc8[nH]n1.C17CCCC1.C48=O.C59=O.N46.N57 |
Cc1ccc2cc(CN(C)C(=O)c3ccncc3)c(=O)[nH]c2c1 | 184758 | [C][C][=C][C][=C][C][=C][Branch2][Ring1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc2cc7c(=O)[nH]c2c1.c16ccncc1.N45C.C46=O.C57 |
Cc1noc(C)c1CN(C)C(=O)Nc1cnn(C)c1 | 1017423 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | Cc1noc(C)c16.c15cnn(C)c1.N24C.C23=O.C46.N35 |
CCC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccn2)c1 | 645306 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][C] | c17ccc(C)c8c1.c19ccccn1.CCC3=O.C45=O.N37.N48.N56.C69 |
Nc1c(Nc2ccc(F)cc2)ncnc1N1CCN(CCO)CC1 | 539340 | [N][C][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][N][=C][Ring1][=C][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2] | Nc1c4ncnc15.c16ccc(F)cc1.N15CCN3CC1.C3CO.N46 |
CCOC(=O)Cc1nnc(NC(=O)c2cccc(F)c2)s1 | 1773576 | [C][C][O][C][=Branch1][C][=O][C][C][=N][N][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][S][Ring1][#C] | c17cccc(F)c1.c18nnc6s1.C3(=O)C8.C47=O.CC5.O35.N46 |
Nc1cc(Cl)c2oc(C(=O)NC3CCCC3)cc(=O)c2c1 | 1884669 | [N][C][=C][C][Branch1][C][Cl][=C][O][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=C][C][=Branch1][C][=O][C][Ring1][#C][=C][Ring2][Ring1][Ring2] | Nc1cc(Cl)c2oc6cc(=O)c2c1.C15CCCC1.C46=O.N45 |
COc1ccc(CC(=O)N2CCc3c(nc[nH]c3=O)C2)cc1 | 1574081 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][Branch2][N][=C][NH1][C][Ring1][=Branch1][=O][C][Ring1][O][C][=C][Ring2][Ring1][Ring2] | N14CCc2c(nc[nH]c2=O)C1.c15ccc6cc1.C6C4=O.CO5 |
CCOC(=O)c1c(C)c(C(=O)Nc2cccc(Cl)c2)c(C)n1C | 16759 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Branch1][C][C][N][Ring1][P][C] | c17c(C)c8c(C)n1C.c16cccc(Cl)c1.C37=O.C48=O.CC5.O35.N46 |
Cc1cccc(NCc2c[nH]nc2-c2cccnc2)c1 | 487392 | [C][C][=C][C][=C][C][Branch2][Ring1][C][N][C][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | Cc1cccc4c1.c15c[nH]nc16.c16cccnc1.N34.C35 |
Cc1cnc(C(=O)Nc2c(-c3ccc(F)cc3)ncn2C)cn1 | 890695 | [C][C][=C][N][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][N][Ring1][N][C][C][=N][Ring2][Ring1][=Branch1] | Cc1cnc6cn1.c15c7ncn1C.c17ccc(F)cc1.C46=O.N45 |
CC(=O)NCC(=O)N1CCC(OCc2ccc(F)cc2)CC1 | 1422867 | [C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C] | N14CCC6CC1.c18ccc(F)cc1.C7C4=O.CC3=O.N37.O56.C58 |
CCOC(=O)C(O)(c1ccc2c(c1)OCO2)C(F)(F)F | 1100606 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | C3(=O)C5(O)C(F)(F)F.c15ccc2c(c1)OCO2.CC4.O34 |
Cc1nc(CNC(=O)c2cccc(Br)c2C)c(C)s1 | 1906065 | [C][C][=N][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=C][Branch1][C][C][S][Ring2][Ring1][C] | c15cccc(Br)c1C.Cc1nc6c(C)s1.C35=O.C46.N34 |
CN(CCCOc1ccc(Cl)cc1)S(=O)(=O)c1cccnc1 | 1232391 | [C][N][Branch1][S][C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1] | S5(=O)(=O)c1cccnc1.c13ccc(Cl)cc1.C4CC2.CN45.O23 |
O=C(c1ccc(Cn2cccn2)o1)N1CCCCCC1 | 930284 | [O][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][O][Ring1][O][N][C][C][C][C][C][C][Ring1][#Branch1] | N13CCCCCC1.c14ccc6o1.n15cccn1.O=C34.C56 |
CC(CCC1CCCC1)NC(=O)N1CCC2(CC1)OCCO2 | 1161829 | [C][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | N14CCC2(CC1)OCCO2.CC5CC6.C16CCCC1.C34=O.N35 |
Cc1ccc(C(N)=O)cc1NC(=O)NC1(c2ccc(Cl)cc2)CC1 | 959168 | [C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2] | Cc1ccc7cc16.c18ccc(Cl)cc1.C158CC1.C7(N)=O.C34=O.N36.N45 |
O=C(Nc1ccccc1OC(F)F)c1cccc(OCC(F)F)n1 | 1345600 | [O][=C][Branch1][S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=N][Ring1][O] | c16ccccc15.c17cccc4n1.O5C(F)F.C3C(F)F.O=C27.N26.O34 |
CCn1c(SC(C)C(N)=O)nnc1N1CCOCC1 | 170556 | [C][C][N][C][Branch1][O][S][C][Branch1][C][C][C][Branch1][C][N][=O][=N][N][=C][Ring1][O][N][C][C][O][C][C][Ring1][=Branch1] | n14c3nnc15.N13CCOCC1.C2(C)C(N)=O.CC4.S25 |
N#Cc1cc(NC(=O)Cn2nnc(-c3ccccc3)n2)ccc1F | 1127814 | [N][#C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][=C][C][=C][Ring2][Ring1][Branch1][F] | N#Cc1cc5ccc1F.n16nnc7n1.c17ccccc1.C4(=O)C6.N45 |
Cc1nc(CNC(=O)c2cc(-c3ccc(O)cc3)n[nH]2)n[nH]1 | 1452251 | [C][C][=N][C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=N][NH1][Ring1][N][=N][NH1][Ring2][Ring1][Branch1] | c18ccc(O)cc1.Cc1nc7n[nH]1.c16cc8n[nH]1.C46=O.C57.N45 |
FC(F)(F)COc1ccc(CN2CCOCC2)cc1 | 628854 | [F][C][Branch1][C][F][Branch1][C][F][C][O][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=N] | c14ccc6cc1.N15CCOCC1.FC(F)(F)C3.O34.C56 |
COc1cc(C)sc1C(=O)NCCC(=O)NC(C)C | 969355 | [C][O][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C] | c14cc(C)sc17.C5CC3=O.C27=O.C6(C)C.CO4.N25.N36 |
Cc1ccccc1C(C)NC(=O)C(C)NC(=O)Nc1ccccc1 | 962404 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1ccccc18.c17ccccc1.C2(=O)C6C.C58C.C34=O.N25.N36.N47 |
COC(=O)c1ccccc1C(=O)Oc1ccc2c(c1)ncn2C | 1692161 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][N][Ring1][=Branch1][C] | c15ccc2c(c1)ncn2C.c16ccccc17.C36=O.C47=O.CO3.O45 |
CC(C)CCn1ccc(NC(=O)c2ccc(-n3ccnn3)cc2)n1 | 1356965 | [C][C][Branch1][C][C][C][C][N][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][=N][Ring2][Ring1][Ring1] | c16ccc8cc1.n17ccc5n1.CC(C)CC7.n18ccnn1.C46=O.N45 |
CC(O)CNc1ccc(Br)cc1C#N | 1561594 | [C][C][Branch1][C][O][C][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][#N] | c13ccc(Br)cc1C#N.CC(O)C2.N23 |
CCc1nc2n(n1)CCCC2NC(=O)NC(C1CC1)C1CC1 | 1322833 | [C][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1] | c16nc2n(n1)CCCC2N3.C34=O.C578.C17CC1.C18CC1.CC6.N45 |
Cn1nnnc1SCCC(=O)Oc1cccc(F)c1 | 855680 | [C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c13cccc(F)c1.Cn1nnnc15.C4CC2=O.S45.O23 |
CCCn1nc(C)cc1NC(=O)c1ccnn1CCC | 399553 | [C][C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C][C][C] | n15nc(C)cc13.c14ccnn16.CCC5.C24=O.C6CC.N23 |
O=C1Nc2ccccc2C12CCN(Cc1nccs1)CC2 | 1926664 | [O][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][C][N][Branch1][=Branch2][C][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][N] | O=C1Nc2ccccc2C12CCN3CC2.c14nccs1.C34 |
CCc1ccc(NC(=O)c2ncoc2-c2ccco2)cc1 | 1799451 | [C][C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][=C][O][C][=Ring1][Branch1][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1] | c16ccc4cc1.c15ncoc17.c17ccco1.C35=O.CC6.N34 |
O=C(Cc1c(F)cccc1Cl)N1CCC(CO)C1 | 728934 | [O][=C][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][N][C][C][C][Branch1][Ring1][C][O][C][Ring1][#Branch1] | c14c(F)cccc1Cl.N12CCC3C1.O=C2C4.C3O |
c1cnc(N2CCC3C2CCN3c2ncccn2)nc1 | 1497730 | [C][=C][N][=C][Branch2][Ring1][Branch1][N][C][C][C][C][Ring1][Branch1][C][C][N][Ring1][Branch1][C][=N][C][=C][C][=N][Ring1][=Branch1][N][=C][Ring2][Ring1][Ring2] | N14CCC2C1CCN25.c1cnc4nc1.c15ncccn1 |
Cc1ccc(Oc2ccc(CNC(=O)CC#N)cc2)c(C)c1 | 218328 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][=C][C][=C][Branch1][#Branch2][C][N][C][=Branch1][C][=O][C][C][#N][C][=C][Ring1][=N][C][Branch1][C][C][=C][Ring2][Ring1][Branch1] | Cc1ccc4c(C)c1.c15ccc7cc1.C3(=O)CC#N.O45.C67.N36 |
Cc1ncsc1-c1nc(CC(=O)NCc2ccccc2)no1 | 1207117 | [C][C][N][=C][S][C][=Ring1][Branch1][C][=N][C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][S] | Cc1ncsc17.c17nc5no1.c16ccccc1.C5C3=O.N34.C46 |
CCN(CC(C)C#N)C(=O)CCC(=O)Nc1nccs1 | 665849 | [C][C][N][Branch1][Branch2][C][C][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1] | C2(=O)CCC3=O.C5C(C)C#N.c16nccs1.N245.CC4.N36 |
N#CC1CN(Cc2ccc(-c3cccc(F)c3)s2)CCO1 | 1441437 | [N][#C][C][C][N][Branch2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][S][Ring1][N][C][C][O][Ring2][Ring1][Ring1] | N#CC1CN4CCO1.c16cccc(F)c1.c15ccc6s1.C45 |
CC(=O)N1CCN(C(=O)C2CCCN2C(=O)c2ccco2)CC1 | 747806 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring2][Ring1][Ring2] | N13CCN4CC1.C16CCCN15.c17ccco1.CC3=O.C46=O.C57=O |
COC(=O)c1ccc(C(=O)NCCCS(N)(=O)=O)s1 | 663615 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][S][Branch1][C][N][=Branch1][C][=O][=O][S][Ring1][#C] | C4CCS(N)(=O)=O.c15ccc6s1.C25=O.C36=O.CO2.N34 |
CC(C)CC1CN(C(=O)CCn2cc(Cl)cn2)CCC1(C)O | 915098 | [C][C][Branch1][C][C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][N][C][=C][Branch1][C][Cl][C][=N][Ring1][=Branch1][C][C][C][Ring1][S][Branch1][C][C][O] | C15CN3CCC1(C)O.n14cc(Cl)cn1.C3(=O)CC4.CC(C)C5 |
CC(C)COC1CCN(C(=O)c2ccccn2)CC1 | 765880 | [C][C][Branch1][C][C][C][O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=C] | C15CCN3CC1.c16ccccn1.CC(C)C4.C36=O.O45 |
O=C(CN1CCN(c2ccccc2)C1=O)NCCO | 685173 | [O][=C][Branch2][Ring1][Ring2][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][N][C][C][O] | N15CCN6C1=O.c16ccccc1.O=C3C5.C4CO.N34 |
Cc1ccc(NC(=O)N(Cc2ccccn2)Cc2ccco2)cc1 | 129404 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc7cc1.c18ccccn1.c19ccco1.C34=O.N456.N37.C58.C69 |
CC(COCc1ccccc1)C(=O)Nc1nnc(-c2ccccn2)[nH]1 | 1849262 | [C][C][Branch1][N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][NH1][Ring1][O] | CC(C4)C3=O.c17ccccc1.c16nnc8[nH]1.c18ccccn1.O45.C57.N36 |
CCn1c(N)c(C(=O)CN(C)Cc2ccsc2)c(=O)[nH]c1=O | 597921 | [C][C][N][C][Branch1][C][N][=C][Branch2][Ring1][C][C][=Branch1][C][=O][C][N][Branch1][C][C][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][Ring1][=O] | n16c(N)c5c(=O)[nH]c1=O.c17ccsc1.C5(=O)C3.N34C.CC6.C47 |
Cc1csc(N2CCC(NC(=O)c3ccccc3C)CC2)n1 | 1272264 | [C][C][=C][S][C][Branch2][Ring1][=Branch2][N][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][S][=N][Ring2][Ring1][Branch1] | N15CCC6CC1.c17ccccc1C.Cc1csc5n1.C47=O.N46 |
Cc1ccc(F)cc1C(=O)N1CCC(C(=O)c2ccc(O)cc2)CC1 | 1051620 | [C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][#C] | Cc1ccc(F)cc15.N13CCC4CC1.c16ccc(O)cc1.C35=O.C46=O |
O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)Nc1ccncc1 | 1617472 | [O][=C][Branch2][Ring1][=Branch1][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1] | C128CC3CC(CC(C3)C1)C2.c17ccncc1.O=C4C8.C6C5=O.N46.N57 |
CCN1C(=O)C(C)(C(=O)Nc2cccc(Cl)c2)Oc2cccnc21 | 872841 | [C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | CCN1C(=O)C5(C)Oc2cccnc21.c14cccc(Cl)c1.C35=O.N34 |
Cc1noc(C)c1CCCn1cnc2sc3c(c2c1=O)CCNC3 | 886982 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][N][C][=N][C][S][C][=C][Branch1][Branch2][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][C][C][N][C][Ring1][=Branch2] | n14cnc2sc3c(c2c1=O)CCNC3.Cc1noc(C)c15.C5CC4 |
Cc1nc2ccccc2n1CC1CCN(S(=O)(=O)C(C)C)CC1 | 511523 | [C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][C][N][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C][C][C][Ring1][N] | Cc1nc2ccccc2n14.C15CCN3CC1.S3(=O)(=O)C(C)C.C45 |
COc1ccc(OC)c(CN2C(=O)Cc3cc(N)ccc32)c1 | 557558 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][Ring1][O][=C][Ring2][Ring1][Ring2] | C6N1C(=O)Cc2cc(N)ccc21.c14ccc5c6c1.CO4.O5C |
CCC(=O)N1CCOCC(Cc2cc(C)ncn2)C1 | 1030343 | [C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Branch1][=N][C][C][=C][C][Branch1][C][C][=N][C][=N][Ring1][#Branch1][C][Ring1][#C] | N13CCOCC5C1.c14cc(C)ncn1.CCC3=O.C45 |
Cc1cc(C)n(CC2CCN(C(=O)Nc3ccc(F)cc3)CC2)n1 | 1388397 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][N][C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][S][N][=Ring2][Ring1][#Branch1] | Cc1cc(C)n7n1.C18CCN4CC1.c16ccc(F)cc1.C45=O.C78.N56 |
Cc1cc(C(=O)CSc2ncnc3ccsc23)c(C)n1C(C)C | 390989 | [C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][S][C][=N][C][=N][C][C][=C][S][C][Ring1][=Branch2][=Ring1][Branch1][=C][Branch1][C][C][N][Ring2][Ring1][Ring1][C][Branch1][C][C][C] | c17ncnc2ccsc12.Cc1cc5c(C)n16.C5(=O)C4.C6(C)C.S47 |
Cc1ccccc1NC(=O)C(C)Sc1nc2ncccc2o1 | 350079 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c16nc2ncccc2o1.Cc1ccccc15.C3(=O)C4C.N35.S46 |
CCN(CC(=O)NC)C(=O)c1cc(N)ccc1F | 483019 | [C][C][N][Branch1][Branch2][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][F] | c16cc(N)ccc1F.C5C2=O.N345.C36=O.CC4.N2C |
CCc1ccccc1CNC(=O)NCC(C)(C)c1ccncc1 | 1448520 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | c16ccccc17.c18ccncc1.C5C8(C)C.C23=O.CC6.C47.N24.N35 |
Cc1cccc(C)c1OCCNC(=O)Cn1cc(Cl)cn1 | 1174236 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][Cl][C][=N][Ring1][=Branch1] | Cc1cccc(C)c14.n16cc(Cl)cn1.C2(=O)C6.C3C5.O34.N25 |
CCCNC(=O)CCC(=O)N1CC=C(c2ccccc2Cl)CC1 | 1420709 | [C][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][=N] | N14CC=C(c2ccccc2Cl)CC1.C3(=O)CCC4=O.CCC5.N35 |
CCC(C)C(=O)COc1ccc2ccc(=O)oc2c1 | 1341606 | [C][C][C][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][O] | c14ccc2ccc(=O)oc2c1.CCC(C)C(=O)C3.O34 |
COc1cc(CNCCc2ccc(F)cc2F)cc2c1OCO2 | 954601 | [C][O][C][=C][C][Branch1][P][C][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][C][=C][Ring2][Ring1][C][O][C][O][Ring1][Branch1] | c13cc6cc2c1OCO2.c17ccc(F)cc1F.C5C7.CO3.C46.N45 |
CCNC(=O)N1CCC(N(C)c2ccccc2)CC1 | 700008 | [C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C] | N14CCC7CC1.c16ccccc1.C34=O.N67C.CC5.N35 |
CC(C)(C)c1ccc(C(=O)Nc2nc(CC(N)=O)cs2)cc1 | 268662 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][=C][S][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c17ccc5cc1.c14nc6cs1.CC7(C)C.C6C(N)=O.C35=O.N34 |
Cc1ncc(CNC(=O)CCC(=O)c2ccccc2)s1 | 1571505 | [C][C][=N][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring1] | C3(=O)CCC5=O.Cc1ncc6s1.c15ccccc1.C46.N34 |
CC(C)NC(=O)NCc1cccc(NC(=O)C2CCCC2)c1 | 1668667 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][=C][Ring1][=C] | c1%10cccc8c1.C19CCCC1.CC6C.C34=O.C59=O.N36.N47.C7%10.N58 |
COc1cc(COC(=O)C2CCCN(C(N)=O)C2)ccc1C | 1174344 | [C][O][C][=C][C][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][Ring1][C] | c16cc8ccc1C.C17CCCN4C1.C37=O.C4(N)=O.CO6.C58.O35 |
CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N(CC(N)=O)C(C)C | 798871 | [C][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][Branch1][C][C][C] | c18c[nH]c2ccccc12.C5(C8)C4=O.C6C(N)=O.CC3=O.N467.C7(C)C.N35 |
Cc1cccc(-n2ncc3c(=O)n(Cc4ccccc4)cnc32)c1C | 108475 | [C][C][=C][C][=C][C][Branch2][Ring1][N][N][N][=C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=Ring1][=C][Ring1][P][=C][Ring2][Ring1][#Branch1][C] | n17ncc2c(=O)n5cnc21.Cc1cccc7c1C.c16ccccc1.C56 |
CCCCc1cc(NC(=O)c2ccc(OC)c(OC)c2)[nH]n1 | 856480 | [C][C][C][C][C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][NH1][N][=Ring2][Ring1][C] | c17ccc4c5c1.c18cc6[nH]n1.CCCC8.C37=O.N36.O4C.O5C |
COCc1cccc(NC(=O)c2cc3ccccn3n2)c1 | 543686 | [C][O][C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][=C][Ring2][Ring1][C] | c17cc2ccccn2n1.c18cccc6c1.C47=O.CO5.C58.N46 |
Cc1cccc(CC(=O)Nc2nnc(-c3cccc(F)c3)o2)c1 | 511626 | [C][C][=C][C][=C][C][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][Ring1][N][=C][Ring2][Ring1][=Branch1] | Cc1cccc6c1.c17cccc(F)c1.c15nnc7o1.C6C4=O.N45 |
CC(=O)c1c(C)[nH]c(C(=O)N2CCN(c3ccccc3O)CC2)c1C | 181354 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][=N][=C][Ring2][Ring1][Branch1][C] | c17c(C)[nH]c6c1C.N14CCN5CC1.c15ccccc1O.CC7=O.C46=O |
CC(Oc1cccc(C#N)c1)C(=O)Nc1cccc(N)c1 | 1618130 | [C][C][Branch1][=C][O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1] | c14cccc(C#N)c1.c15cccc(N)c1.CC3C2=O.O34.N25 |
OCCCC(NCc1c(F)cccc1Cl)c1ccccc1 | 1157114 | [O][C][C][C][C][Branch1][#C][N][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15c(F)cccc1Cl.OCCCC24.c14ccccc1.N23.C35 |
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