SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
O=C(NCCO)Nc1ccc(Sc2ccccc2Cl)cc1 | 929101 | [O][=C][Branch1][Branch1][N][C][C][O][N][C][=C][C][=C][Branch1][O][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring1][=C] | c16ccc7cc1.c18ccccc1Cl.O=C34.C5CO.N35.N46.S78 |
COCC(C)N1CCN(C(=O)Cc2cccc(OC(F)F)c2)CC1 | 1122629 | [C][O][C][C][Branch1][C][C][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1] | N16CCN3CC1.c17cccc5c1.C4C6C.C3(=O)C7.O5C(F)F.CO4 |
CCOCCOC(C)C(=O)NCC#Cc1ccccc1 | 809932 | [C][C][O][C][C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C7C#Cc1ccccc1.C6(C)C2=O.C4C5.CC3.O34.O56.N27 |
N#Cc1ccc(NC(=O)COc2ccc(C(N)=O)cc2)cc1 | 127775 | [N][#C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2] | N#Cc1ccc6cc1.c15ccc7cc1.C3(=O)C4.C7(N)=O.N36.O45 |
CCOC(=O)c1nc(-c2c[nH]c3ccccc23)cs1 | 686591 | [C][C][O][C][=Branch1][C][=O][C][=N][C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][S][Ring1][=C] | c17c[nH]c2ccccc12.c16nc7cs1.C46=O.CC5.O45 |
CCn1cc(C(=O)NC(C)Cc2ccccc2F)cn1 | 1070591 | [C][C][N][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=N][Ring2][Ring1][C] | c17ccccc1F.n16cc5cn1.C4(C)C7.C35=O.CC6.N34 |
COCCNC(=O)c1cn(-c2cccc(Cl)c2)nn1 | 252564 | [C][O][C][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][=N][Ring1][N] | c17cccc(Cl)c1.c16cn7nn1.C4C5.C36=O.CO4.N35 |
CCc1nc(CC(=O)Nc2cc(C)cc3cccnc23)cs1 | 1411964 | [C][C][C][=N][C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][C][=C][N][=C][Ring1][O][Ring1][=Branch1][=C][S][Ring2][Ring1][Ring2] | c15cc(C)cc2cccnc12.c16nc7cs1.C7C4=O.CC6.N45 |
Cc1nc(CNC(=O)Nc2cccc(F)c2C)c(C)s1 | 1318854 | [C][C][=N][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Branch1][C][C][S][Ring2][Ring1][Ring1] | c16cccc(F)c1C.Cc1nc7c(C)s1.C34=O.C57.N35.N46 |
Cc1ccc(F)cc1NC(=O)c1ccc(N2CCCC2=O)cc1 | 76027 | [C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N] | Cc1ccc(F)cc14.c15ccc6cc1.N16CCCC1=O.C35=O.N34 |
Cc1cc(=O)c(C(=O)NCc2cccc(COC3CCCC3)c2)c[nH]1 | 1701560 | [C][C][=C][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][#Branch2][C][O][C][C][C][C][C][Ring1][Branch1][=C][Ring1][=N][=C][NH1][Ring2][Ring1][Branch2] | Cc1cc(=O)c8c[nH]1.c19cccc%10c1.C16CCCC1.C48=O.N47.C79.C5%10.O56 |
Cn1nc(-c2ccc(N)cc2)c2c1CCCC2CC#N | 1258292 | [C][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][Ring1][N][C][C][C][C][Ring1][=Branch1][C][C][#N] | Cn1nc3c2c1CCCC2CC#N.c13ccc(N)cc1 |
CCCc1ccc(S(=O)(=O)NC2CC(=O)N(C)C2)cc1 | 1081085 | [C][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring1][P] | c15ccc(S3(=O)=O)cc1.C14CC(=O)N(C)C1.CCC5.N34 |
Cn1c(CNS(=O)(=O)Cc2ccccc2)nnc1C1CCC1 | 1756462 | [C][N][C][Branch2][Ring1][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][P][C][C][C][C][Ring1][Ring2] | Cn1c5nnc17.c16ccccc1.S4(=O)(=O)C6.C17CCC1.C35.N34 |
O=C(NCC1(Sc2ccccc2)CC1)c1c[nH]nn1 | 993780 | [O][=C][Branch2][Ring1][Ring1][N][C][C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#Branch2][C][=C][NH1][N][=N][Ring1][Branch1] | c18ccccc1.c16c[nH]nn1.C157CC1.O=C36.N34.C47.S58 |
Cc1oc(=O)oc1CSc1nc2ccccc2s1 | 274813 | [C][C][O][C][=Branch1][C][=O][O][C][=Ring1][=Branch1][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c15nc2ccccc2s1.Cc1oc(=O)oc14.C34.S35 |
NC(=O)c1cnc(NC(=O)c2ccc(SC(F)F)cc2)s1 | 211833 | [N][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][S][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][S][Ring2][Ring1][C] | c16ccc7cc1.c15cnc4s1.S7C(F)F.NC5=O.C36=O.N34 |
Cc1cc(F)ccc1CCNC(=O)c1cnc2c(c1)c(C)nn2C | 1904272 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][=N][N][Ring1][#Branch1][C] | c15cnc2c(c1)c(C)nn2C.Cc1cc(F)ccc16.C6C4.C35=O.N34 |
O=C(NCCC1CCCO1)c1nn(-c2ccccc2F)cc1O | 1477603 | [O][=C][Branch1][O][N][C][C][C][C][C][C][O][Ring1][Branch1][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring1][N][O] | c15nn7cc1O.c17ccccc1F.C16CCCO1.O=C35.C4C6.N34 |
COC(=O)CCN1CCN(C(=O)Nc2nccs2)CC1 | 699572 | [C][O][C][=Branch1][C][=O][C][C][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][=C] | N16CCN4CC1.C3(=O)CC6.c17nccs1.C45=O.CO3.N57 |
CNS(=O)(=O)c1ccc(C)c(NC(=O)CC(C)C)c1 | 629682 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][N][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][=C][Ring1][=C] | S3(=O)(=O)c1ccc(C)c4c1.C2(=O)CC(C)C.CN3.N24 |
O=C(NCc1ccc(N2CCOC2=O)cc1)c1cc(Cl)c[nH]1 | 1543492 | [O][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][C][=C][Ring1][N][C][=C][C][Branch1][C][Cl][=C][NH1][Ring1][=Branch1] | c16ccc7cc1.N17CCOC1=O.c15cc(Cl)c[nH]1.O=C35.N34.C46 |
O=C(NCCc1c[nH]c2ccccc12)c1cn2cccnc2n1 | 632695 | [O][=C][Branch1][P][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2] | c16c[nH]c2ccccc12.c15cn2cccnc2n1.O=C35.C4C6.N34 |
Cc1cc(C)cc(C(=O)NCC(=O)N2CCOCC2)c1 | 191741 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | Cc1cc6cc(C)c1.N14CCOCC1.C5C4=O.C36=O.N35 |
CCOC(=O)NC1CCC(OC(=O)c2ccn[nH]2)CC1 | 1834453 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=N][NH1][Ring1][Branch1][C][C][Ring1][=C] | C18CCC7CC1.c19ccn[nH]1.C35=O.C49=O.CC6.O36.N58.O47 |
Cc1ccc(NC(=O)CN2CCN(C(=O)C3CC3)CC2)c(F)c1 | 476613 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O][C][Branch1][C][F][=C][Ring2][Ring1][=Branch1] | Cc1ccc7c(F)c1.N16CCN5CC1.C4(=O)C6.C58=O.C18CC1.N47 |
COc1cc(C(=O)Nc2ccncc2)ccc1OCC(C)C | 295969 | [C][O][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][#C][O][C][C][Branch1][C][C][C] | c15cc8ccc16.c17ccncc1.C4C(C)C.C38=O.CO5.N37.O46 |
O=C(CCC(=O)c1ccccc1)NCC#CCOc1cccnc1 | 1399834 | [O][=C][Branch1][#C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][#C][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1] | O=C2CCC6=O.c16ccccc1.c14cccnc1.C5C#CC3.N25.O34 |
O=C(NC1(c2ccc(Cl)cc2)CCC1)c1cnn[nH]1 | 665775 | [O][=C][Branch2][Ring1][Branch1][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][Ring1][O][C][=C][N][=N][NH1][Ring1][Branch1] | c16ccc(Cl)cc1.C146CCC1.c15cnn[nH]1.O=C35.N34 |
CCOC(=O)CCC(C)NC(=O)c1sccc1Br | 1353472 | [C][C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][Br] | C2(=O)CCC5C.c16sccc1Br.C36=O.CC4.O24.N35 |
O=C(Nc1cnn(CC(F)F)c1)Nc1cnn(CC(F)(F)F)c1 | 1214157 | [O][=C][Branch1][P][N][C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][=Ring1][=Branch2][N][C][C][=N][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Ring1][#Branch2] | c14cnn6c1.c15cnn7c1.C7C(F)(F)F.C6C(F)F.O=C23.N24.N35 |
CCCOc1ccc(CCC(=O)N2CCCC2)cc1N | 794136 | [C][C][C][O][C][=C][C][=C][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#C][N] | c15ccc6cc1N.C6CC3=O.N13CCCC1.CCC4.O45 |
Cc1cc(CN2CCN(C(=O)NCc3ccc(C)s3)CC2)on1 | 1652381 | [C][C][C][=C][Branch2][Ring1][N][C][N][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][C][Ring1][S][O][N][=Ring2][Ring1][=Branch1] | N16CCN4CC1.Cc1cc8on1.c19ccc(C)s1.C45=O.C68.N57.C79 |
Cc1nnc(NC(=O)NC(c2cccs2)C2CCCC2)s1 | 584026 | [C][C][=N][N][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][S][Ring2][Ring1][Ring2] | Cc1nnc6s1.c17cccs1.C18CCCC1.C34=O.C578.N36.N45 |
CC(=O)Nc1ccc(NC(=O)N2CCNC(=O)C2)c(C(F)(F)F)c1 | 1187072 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][Ring2] | c16ccc7c8c1.N15CCNC(=O)C1.C8(F)(F)F.CC3=O.C45=O.N36.N47 |
O=C(NC(c1nccs1)C1CC1)N1CCc2cc(F)ccc2C1 | 1429249 | [O][=C][Branch1][P][N][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][C][Ring1][Ring1][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O] | N14CCc2cc(F)ccc2C1.c16nccs1.O=C34.C567.C17CC1.N35 |
CC(C)CNC(=O)N1CCCC(C(=O)Nc2ccn(C)n2)C1 | 999032 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][Ring1][#C] | N14CCCC8C1.c17ccn(C)n1.CC(C)C6.C34=O.C58=O.N36.N57 |
O=C(Nc1ccn(Cc2ccccn2)n1)c1ccc2c(c1)OCO2 | 810904 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=Ring1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c15ccc2c(c1)OCO2.c14ccn6n1.c17ccccn1.O=C35.N34.C67 |
COc1ccc(S(=O)(=O)NCC(O)c2cccn2C)c(C)c1 | 1879324 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][N][Ring1][Branch1][C][C][Branch1][C][C][=C][Ring2][Ring1][Ring2] | c13ccc(S5(=O)=O)c(C)c1.c16cccn1C.C4C6O.CO3.N45 |
O=C(NCCC1CCC1)N1CCc2cc(F)ccc2C1 | 1409205 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][Ring2][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O] | N14CCc2cc(F)ccc2C1.C16CCC1.O=C34.C5C6.N35 |
CCOCCNC(=O)Cn1ccc(C)c(C#N)c1=O | 1562625 | [C][C][O][C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][C][C][=C][Branch1][Ring1][C][#N][C][Ring1][=Branch2][=O] | n16ccc(C)c(C#N)c1=O.C2(=O)C6.C4C5.CC3.O34.N25 |
O=C(NCc1cnn(Cc2ccccc2)c1)c1ccc(O)c(Cl)c1 | 627855 | [O][=C][Branch2][Ring1][Branch1][N][C][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2] | c15ccc(O)c(Cl)c1.c17cnn6c1.c18ccccc1.O=C35.N34.C47.C68 |
COCC(C)N(C)S(=O)(=O)c1ccccc1Br | 526388 | [C][O][C][C][Branch1][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | S4(=O)(=O)c1ccccc1Br.C2C3C.N34C.CO2 |
CC(CCc1ccco1)N(C(N)=O)c1cccc(F)c1 | 510465 | [C][C][Branch1][#Branch2][C][C][C][=C][C][=C][O][Ring1][Branch1][N][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c14cccc(F)c1.CC3CC5.c15ccco1.N234.C2(N)=O |
CCNc1ncnc(Nc2cccc(C(C)=O)c2)c1N | 537803 | [C][C][N][C][=N][C][=N][C][Branch1][P][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][=Branch2][=C][Ring1][S][N] | c14ncnc5c1N.c16cccc7c1.C7(C)=O.CC3.N34.N56 |
Cc1nnc(COC(=O)C2(c3ccc(F)cc3F)CCCC2)n1C | 1357602 | [C][C][=N][N][=C][Branch2][Ring1][N][C][O][C][=Branch1][C][=O][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][C][C][Ring1][=N][N][Ring2][Ring1][=Branch1][C] | c18ccc(F)cc1F.Cc1nnc7n1C.C168CCCC1.C46=O.C57.O45 |
CC(C)CC(C(=O)NC(C)c1ccccn1)N1CCCCC1=O | 1903043 | [C][C][Branch1][C][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1][=O] | CC(C)CC4C2=O.N14CCCCC1=O.c15ccccn1.C35C.N23 |
COCC(=O)NCc1ccc(-c2ncncc2C(=O)N(C)C)cc1 | 308676 | [C][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][P] | c18ccc9cc1.c19ncncc17.C5C3=O.C47=O.N4(C)C.CO5.N36.C68 |
Cn1c(CCNC(=O)Nc2ccccc2)nc2c(F)cccc21 | 1199178 | [C][N][C][Branch1][P][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][=Branch1] | Cn1c7nc2c(F)cccc21.c16ccccc1.C7C5.C34=O.N35.N46 |
Cc1ccc(CCC(=O)NCc2cc(C)oc2C)cc1 | 1703755 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring1] | Cc1ccc5cc1.c16cc(C)oc1C.C5CC3=O.N34.C46 |
CNC(=O)Cc1ccc(NC(=O)N(C)C(C)c2ccccc2F)cc1 | 1230111 | [C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][Ring2] | c18ccc7cc1.c19ccccc1F.C3(=O)C8.C45=O.N56C.C69C.CN3.N47 |
O=C(NCC(=O)N1CCC1)c1ccc2ccccc2c1 | 247149 | [O][=C][Branch1][=N][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c16ccc2ccccc2c1.C5C4=O.N14CCC1.O=C36.N35 |
COc1ccc(Cl)cc1C(=O)CN1CCN(CCO)CC1 | 1672328 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2] | c12ccc(Cl)cc15.N13CCN4CC1.C5(=O)C3.C4CO.CO2 |
CCCc1cc(C(=O)N(Cc2cccc(C)c2)C2CC2)[nH]n1 | 608310 | [C][C][C][C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring2][Ring1][Ring1] | c18cccc(C)c1.c17cc6[nH]n1.CCC7.C36=O.N345.C15CC1.C48 |
COC(=O)Nc1ccccc1C(=O)N1CCCC(C(F)(F)F)C1 | 890334 | [C][O][C][=Branch1][C][=O][N][C][=C][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][Ring1][#Branch2] | c15ccccc16.N14CCCC7C1.C7(F)(F)F.C23=O.C46=O.CO2.N35 |
Cc1ccc(OC(C)C(=O)Nc2ccccc2C(N)=O)cc1 | 98302 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][Branch1] | Cc1ccc5cc1.c16ccccc17.C4(C)C3=O.C7(N)=O.O45.N36 |
CC(c1ccco1)N(C)S(=O)(=O)c1ccc(C(F)(F)F)cc1 | 928472 | [C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | S3(=O)(=O)c1ccc5cc1.c14ccco1.C5(F)(F)F.CC24.N23C |
CCCOCC(=O)N(C)Cc1ccc(OC)cc1 | 888984 | [C][C][C][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | c17ccc5cc1.C4C2=O.CCC3.N26C.O34.C67.O5C |
CCOC(=O)c1noc(-c2cccc(Cl)c2)n1 | 581502 | [C][C][O][C][=Branch1][C][=O][C][=N][O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][Ring1][N] | c16cccc(Cl)c1.c15noc6n1.C35=O.CC4.O34 |
CCN(CCO)C(=O)CCc1cccc(OC)c1 | 495866 | [C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2] | c16cccc3c1.C2(=O)CC6.N245.C5CO.CC4.O3C |
Cc1ccccc1S(=O)(=O)Nc1ccc(N)cc1Cl | 1121976 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Cl] | Cc1ccccc1S2(=O)=O.c13ccc(N)cc1Cl.N23 |
CCN1CC(CN(C)C(=O)CN2CCCC2=O)Oc2ccccc21 | 527550 | [C][C][N][C][C][Branch2][Ring1][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][C][C][C][Ring1][Branch1][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | N14CC7Oc2ccccc21.N16CCCC1=O.C3(=O)C6.N35C.CC4.C57 |
CC(=O)N1CCCn2c(nc(CNS(=O)(=O)C3CC3)cc2=O)C1 | 1929112 | [C][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch2][Ring1][Branch2][=N][C][Branch1][#C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][C][Ring1][=C][=O][C][Ring2][Ring1][Ring2] | N14CCCn2c(nc7cc2=O)C1.S6(=O)(=O)C1CC1.CC4=O.C57.N56 |
CCOCC(=O)N1CCN(Cc2cnc3ccccn23)CC1 | 1740009 | [C][C][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][S] | c18cnc2ccccn12.N14CCN7CC1.C6C4=O.CC5.O56.C78 |
O=C(C1CCCC1)N(CC(F)(F)F)c1ccccn1 | 913112 | [O][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][=N][Ring1][=Branch1] | c14ccccn1.C15CCCC1.C3C(F)(F)F.O=C25.N234 |
Cn1cc(C(N)=O)c(NC(=O)c2ccc(F)cc2C(F)(F)F)n1 | 1441878 | [C][N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][=N][Ring2][Ring1][=Branch1] | c16ccc(F)cc17.Cn1cc5c4n1.C7(F)(F)F.C5(N)=O.C36=O.N34 |
Cc1ccc(C(=O)Nc2cc3c(cc2N)OCO3)cc1C | 481704 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][N][O][C][O][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1][C] | c15cc2c(cc1N)OCO2.Cc1ccc6cc1C.C46=O.N45 |
Cc1ccc(C(=O)CCC(=O)N(C)CC(=O)NC(C)(C)C)s1 | 610025 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][S][Ring2][Ring1][Branch1] | C6(=O)CCC2=O.Cc1ccc6s1.C4C3=O.C5(C)(C)C.N24C.N35 |
CCOC(=O)CC1NCCc2cccc(OCC)c21 | 1268356 | [C][C][O][C][=Branch1][C][=O][C][C][N][C][C][C][=C][C][=C][C][Branch1][Ring2][O][C][C][=C][Ring1][=Branch2][Ring1][=N] | C3(=O)CC1NCCc2cccc6c21.CC4.O34.O56.C5C |
CCCn1cc(CCNS(=O)(=O)CC)c2cccnc21 | 1855248 | [C][C][C][N][C][=C][Branch1][=N][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][P] | n15cc6c2cccnc21.S4(=O)(=O)CC.CCC5.C6C3.N34 |
CC(C)NC(=O)N1CCN(Cc2cccnc2)CC2(CNC(=O)C2)C1 | 1488907 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Branch1][#Branch2][C][N][C][=Branch1][C][=O][C][Ring1][=Branch1][C][Ring2][Ring1][Ring1] | N14CCN6CC2(CNC(=O)C2)C1.c17cccnc1.CC5C.C34=O.N35.C67 |
CCC(=O)Nc1nc(C)c(-c2csc(Nc3ccccn3)n2)s1 | 128812 | [C][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][Ring1][C][=C][S][C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][N][S][Ring2][Ring1][C] | c15nc(C)c8s1.c18csc6n1.c17ccccn1.CCC4=O.N45.N67 |
Cc1cccc2sc(NC(=O)c3cnc4sccn4c3=O)nc12 | 85418 | [C][C][=C][C][=C][C][S][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][N][=C][S][C][=C][N][Ring1][Branch1][C][Ring1][=Branch2][=O][=N][C][Ring2][Ring1][=Branch1][=Ring2][Ring1][C] | Cc1cccc2sc6nc12.c17cnc2sccn2c1=O.C57=O.N56 |
Cc1ccc(C)c(N(C)C(=O)c2cnn(-c3ccccn3)c2C)c1 | 765686 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][O][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Ring1][O][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc(C)c5c1.c16cnn7c1C.c17ccccn1.N45C.C46=O |
Cc1cc(C(=O)N2CCN(CC(F)(F)F)C(C)C2)ccc1F | 1733152 | [C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][C][C][Ring1][N][=C][C][=C][Ring2][Ring1][Ring2][F] | Cc1cc5ccc1F.N13CCN4C(C)C1.C4C(F)(F)F.C35=O |
CN(C(=O)CN(C)S(C)(=O)=O)c1ccccc1F | 1003623 | [C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c15ccccc1F.C2(=O)C3.S4(C)(=O)=O.CN25.N34C |
COc1ccc(C(O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1 | 1476115 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][Branch1][C][O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][C][=C][Ring2][Ring1][Branch1] | c16ccc8cc1.C17CCN4CC1.C5(C)(C)C.C78O.C34=O.CO6.O35 |
Cc1ccc(N(CCCC(=O)N2CCOCC2)S(C)(=O)=O)cc1 | 175338 | [C][C][=C][C][=C][Branch2][Ring1][O][N][Branch1][S][C][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc6cc1.C4CCC3=O.N13CCOCC1.S5(C)(=O)=O.N456 |
Cc1nc(CCNC(=O)CC2C(=O)Nc3ccccc32)cs1 | 799950 | [C][C][=N][C][Branch2][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][S][Ring2][Ring1][Branch1] | C4(=O)CC1C(=O)Nc2ccccc21.Cc1nc6cs1.C6C5.N45 |
CCCn1nc(C)c(CNC(=O)Nc2ccc3c(c2)CC(=O)N3)c1C | 1924585 | [C][C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1][=C][Ring2][Ring1][Branch1][C] | c17ccc2c(c1)CC(=O)N2.n18nc(C)c9c1C.CCC8.C45=O.C69.N46.N57 |
COCCC(C)(C)C(=O)N1CCC(C(=O)N2CCCCCC2)CC1 | 1562780 | [C][O][C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][C][Ring1][#C] | C5CC(C)(C)C3=O.N13CCC6CC1.N14CCCCCC1.C46=O.CO5 |
O=C(CCNC(=O)c1ccc(F)c(F)c1F)NCc1ccccn1 | 1933345 | [O][=C][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c16ccc(F)c(F)c1F.c17ccccn1.O=C2CC4.C36=O.N34.N25.C57 |
Cc1cc(Br)ccc1N(C)C(=O)c1ccn(C)c(=O)c1 | 1478503 | [C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2] | Cc1cc(Br)ccc13.c14ccn(C)c(=O)c1.N23C.C24=O |
CCCc1noc(-c2cccc(CNC(=O)CC#N)c2)n1 | 1545122 | [C][C][C][C][=N][O][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][=Branch1][C][=O][C][C][#N][=C][Ring1][=N][=N][Ring2][Ring1][C] | c17cccc6c1.c15noc7n1.C3(=O)CC#N.CCC5.C46.N34 |
N#CC(C(=O)C1CCC1)c1nc(-c2ccc(Cl)cc2)cs1 | 557954 | [N][#C][C][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][S][Ring1][N] | c15ccc(Cl)cc1.N#CC4C3=O.c14nc5cs1.C13CCC1 |
O=C(CNc1cc(Cl)ccc1N1CCCC1)NCC1CC1 | 1021856 | [O][=C][Branch2][Ring1][Branch1][C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][C][C][C][Ring1][Branch1][N][C][C][C][C][Ring1][Ring1] | c15cc(Cl)ccc16.N16CCCC1.O=C2C3.C17CC1.N35.N24.C47 |
Cc1ccc(C(=O)N(C)C(C)c2cccnc2)c(C)n1 | 922893 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][C][=N][Ring2][Ring1][Ring1] | Cc1ccc5c(C)n1.c16cccnc1.C35=O.N34C.C46C |
OCc1cccc(NCc2ncc(-c3cccs3)o2)c1 | 1469036 | [O][C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][C][=N][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][Ring1][#Branch2][=C][Ring2][Ring1][C] | c17cccc5c1.c16ncc8o1.c18cccs1.OC7.N45.C46 |
Cc1ccccc1C(C(C)C)N(C)C(=O)c1cc(C(N)=O)c[nH]1 | 1895035 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][NH1][Ring1][Branch2] | Cc1ccccc16.c14cc5c[nH]1.C36C(C)C.N23C.C24=O.C5(N)=O |
CCn1c(C)cc(C(=O)COc2ccc3c(C)cc(=O)oc3c2)c1C | 129926 | [C][C][N][C][Branch1][C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][Branch2][=C][Ring1][N][=C][Ring2][Ring1][=Branch1][C] | c15ccc2c(C)cc(=O)oc2c1.n17c(C)cc6c1C.C6(=O)C4.CC7.O45 |
Cc1n[nH]c(C)c1CC(=O)N1CCCC(OCc2ccccc2)C1 | 1758769 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C] | Cc1n[nH]c(C)c16.N13CCCC5C1.c17ccccc1.C6C3=O.O45.C47 |
O=C(c1cc(=O)[nH]c2ccccc12)N1CCCCCC1 | 1612275 | [O][=C][Branch2][Ring1][C][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][#Branch1] | c14cc(=O)[nH]c2ccccc12.N13CCCCCC1.O=C34 |
Cc1ccc(C)c(C(C)NC(=O)c2cccc(-n3cnnn3)c2)c1 | 270156 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][O][=C][Ring2][Ring1][#Branch1] | Cc1ccc(C)c7c1.c16cccc8c1.n18cnnn1.C57C.C46=O.N45 |
COCCNS(=O)(=O)c1ccc2c(c1)NCCO2 | 560733 | [C][O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][O][Ring1][#Branch1] | S5(=O)(=O)c1ccc2c(c1)NCCO2.C3C4.CO3.N45 |
O=C1CCC2CN(C(=O)c3ccccc3)CCC2C1 | 49701 | [O][=C][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][=C][C][Ring2][Ring1][C] | O=C1CCC2CN4CCC2C1.c15ccccc1.C45=O |
CCOC(=O)C1CCN(C(=O)c2cccc(C(N)=O)c2)CC1 | 362002 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][C][Ring1][P] | C16CCN4CC1.c17cccc8c1.C36=O.C47=O.C8(N)=O.CC5.O35 |
COC(=O)CN1C(=O)CN(C)C(=O)c2ccccc21 | 358135 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C] | C3(=O)CN1C(=O)CN(C)C(=O)c2ccccc21.CO3 |
CC(C)NC(=O)N(C)Cc1cc(C#CCCO)cs1 | 569462 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][Branch1][=Branch1][C][#C][C][C][O][=C][S][Ring1][#Branch2] | c16cc(C#CCCO)cs1.CC4C.C23=O.N35C.N24.C56 |
COc1cccc(C2CC(=O)Nc3c2cnn3-c2ccc(F)cc2)c1 | 877495 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][C][C][=Branch1][C][=O][N][C][=C][Ring1][#Branch1][C][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][#Branch1] | c14cccc(C2CC(=O)Nc3c2cnn35)c1.c15ccc(F)cc1.CO4 |
CC(C)N(CCCNC(=O)c1ccco1)S(C)(=O)=O | 534216 | [C][C][Branch1][C][C][N][Branch1][S][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | c17ccco1.C4CC5.S6(C)(=O)=O.CC3C.N346.C27=O.N25 |
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