SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC(Cn1cc(Cl)cn1)C(=O)Nc1cnn(CC(F)(F)F)c1 | 1012854 | [C][C][Branch1][N][C][N][C][=C][Branch1][C][Cl][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Ring1][#Branch2] | CC(C4)C2=O.n14cc(Cl)cn1.c13cnn5c1.C5C(F)(F)F.N23 |
CN1C(CC(O)c2ccccc2)CCCC1C(=O)c1ccccc1 | 259453 | [C][N][C][Branch1][=C][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][#C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | CN1C3CCCC15.c16ccccc1.c14ccccc1.C5C6O.C34=O |
CN1C(=O)c2ccccc2NC1c1ccccc1OCc1ccccn1 | 1803649 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | CN1C(=O)c2ccccc2NC16.c16ccccc14.c15ccccn1.O34.C35 |
CC1(F)CCN(C(=O)C(Cc2ccccc2)NC(=O)c2ccco2)C1 | 1467582 | [C][C][Branch1][C][F][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Ring2][Ring1][Branch2] | CC1(F)CCN3C1.C3(=O)C5C7.c17ccccc1.c16ccco1.C46=O.N45 |
COc1cccc(CC(=O)N2CCC(C(=O)c3ccccc3)CC2)c1 | 1693844 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][=C][Ring2][Ring1][#Branch1] | c15cccc8c1.N14CCC6CC1.c17ccccc1.C8C4=O.C67=O.CO5 |
Cc1nc(SCC(=O)Nc2ccc(Cl)cn2)oc1C | 172720 | [C][C][N][=C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][O][C][=Ring1][P][C] | Cc1nc6oc1C.c15ccc(Cl)cn1.C4C3=O.S46.N35 |
CCn1cc(S(=O)(=O)N=c2[nH]cccc2C)cn1 | 260001 | [C][C][N][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][=C][NH1][C][=C][C][=C][Ring1][=Branch1][C][C][=N][Ring1][S] | n13cc(S(=O)(=O)N=c2[nH]cccc2C)cn1.CC3 |
CC(C)NC(=O)Cc1ccc(NC(=O)c2cnn3ncccc23)cc1 | 1171483 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=N][N][N][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c18cnn2ncccc12.c19ccc7cc1.C4(=O)C9.CC6C.C58=O.N46.N57 |
Cc1cc(C)cc(NC(=O)Cn2nc(-c3ccco3)oc2=O)c1 | 264954 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][C][Ring1][#Branch2][=O][=C][Ring2][Ring1][=Branch1] | Cc1cc5cc(C)c1.n16nc7oc1=O.c17ccco1.C4(=O)C6.N45 |
CC(C)CC(NC(=O)c1cnn2ncccc12)C(=O)NC1CC1 | 1503305 | [C][C][Branch1][C][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=N][N][N][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] | c17cnn2ncccc12.CC(C)CC5C4=O.C37=O.C16CC1.N35.N46 |
Cc1cc(C)c(C(O)CNC(=O)c2ccccc2F)c(C)c1 | 712683 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Branch1][C][C][=C][Ring2][Ring1][Branch1] | Cc1cc(C)c6c(C)c1.c15ccccc1F.C6(O)C4.C35=O.N34 |
Cc1cc2n(n1)C(C(=O)Nc1cccc(Cl)c1Cl)CC(O)=N2 | 336621 | [C][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][C][Branch1][C][O][=N][Ring2][Ring1][Ring1] | Cc1cc2n(n1)C(C3=O)CC(O)=N2.c14cccc(Cl)c1Cl.N34 |
O=C(COC(=O)c1cccc2cn[nH]c12)NC1CCCCC1 | 1017431 | [O][=C][Branch2][Ring1][Ring2][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1][N][C][C][C][C][C][C][Ring1][=Branch1] | c17cccc2cn[nH]c12.C16CCCCC1.O=C4C5.C37=O.O35.N46 |
CC(C)n1nc(C(=O)Nc2ccc(F)cc2)c2ccccc2c1=O | 1773682 | [C][C][Branch1][C][C][N][N][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=O] | n16nc5c2ccccc2c1=O.c14ccc(F)cc1.CC6C.C35=O.N34 |
CC(C)(C)NC(=O)CNc1ccc(S(C)(=O)=O)cc1 | 322907 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | c15ccc(S(C)(=O)=O)cc1.CC3(C)C.C2(=O)C4.N23.N45 |
COc1cc(CNC(=O)Cc2csc(-c3cccs3)n2)ccn1 | 1055183 | [C][O][C][=C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2][=C][C][=N][Ring2][Ring1][Branch1] | c15cc8ccn1.c17csc9n1.c19cccs1.C4(=O)C7.CO5.C68.N46 |
CC(=O)c1nnn(CC(=O)Nc2ccccc2)c1C | 838270 | [C][C][=Branch1][C][=O][C][N][=N][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][#C][C] | c15nnn6c1C.c14ccccc1.C6C3=O.CC5=O.N34 |
COc1ccc(Cc2nc(-c3cccc(N)c3)cs2)c(OC)c1 | 794268 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][=C][S][Ring1][N][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c14ccc7c5c1.c18cccc(N)c1.c16nc8cs1.CO4.C67.O5C |
CCOCCCC(=O)N(C)Cc1cccc(C#N)c1 | 626630 | [C][C][O][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | c16cccc(C#N)c1.C4CCC2=O.N25C.CC3.O34.C56 |
Cc1cc(=O)c(O)c(CN(C)CCO)n1C(C)c1ccccc1 | 843665 | [C][C][=C][C][=Branch1][C][=O][C][Branch1][C][O][=C][Branch1][=Branch2][C][N][Branch1][C][C][C][C][O][N][Ring1][=C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1cc(=O)c(O)c5n14.c16ccccc1.N23C.C3CO.C46C.C25 |
Cc1cc(NC(=O)c2ccncc2)c(=O)n(Cc2ccc(F)cc2)c1 | 104503 | [C][C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring2][Ring1][Branch2] | Cc1cc4c(=O)n6c1.c17ccc(F)cc1.c15ccncc1.C35=O.N34.C67 |
CC(Cn1ccnc1)NC(=O)c1cc(C2CC2)nc2ccccc12 | 628866 | [C][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][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] | c15cc7nc2ccccc12.n16ccnc1.CC4C6.C35=O.C17CC1.N34 |
Cc1ccc(-c2n[nH]c(NC(=O)CCNC(=O)c3ccco3)n2)cc1 | 402815 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][=N][NH1][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2] | Cc1ccc9cc1.c19n[nH]c7n1.C4(=O)CC6.c18ccco1.C58=O.N47.N56 |
CC(C#N)CN(C)C(=O)c1c(F)cccc1Cl | 570162 | [C][C][Branch1][Ring1][C][#N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl] | c14c(F)cccc1Cl.CC(C#N)C3.N23C.C24=O |
CCc1cccc(NC(=O)c2cccc(-n3cnnn3)c2)c1 | 283866 | [C][C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][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][Ring2] | c17cccc5c1.c16cccc8c1.n18cnnn1.C46=O.CC7.N45 |
CCc1ccc(S(=O)(=O)Oc2cccc(S(C)(=O)=O)c2)s1 | 767524 | [C][C][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2][S][Ring2][Ring1][Ring1] | c14ccc(S(=O)(=O)O3)s1.c13cccc(S(C)(=O)=O)c1.CC4 |
Cc1ccsc1C(=O)Oc1ccc(-n2cnnn2)cc1 | 936668 | [C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O] | c14ccc6cc1.Cc1ccsc15.n16cnnn1.C35=O.O34 |
OC(CN1CCOC(c2nccs2)C1)c1ccc(Cl)cc1 | 1757366 | [O][C][Branch2][Ring1][Ring1][C][N][C][C][O][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][Ring1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | N13CCOC5C1.c14ccc(Cl)cc1.c15nccs1.OC4C3 |
CN(C)S(=O)(=O)c1cccc(C(=O)n2nnc3ccccc32)c1 | 68826 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][Ring1][P] | C5(=O)n1nnc2ccccc21.S4(=O)(=O)c1cccc5c1.CN4C |
Cn1cnnc1SC(C(=O)Nc1ccc(F)cc1)c1ccccc1 | 107196 | [C][N][C][=N][N][=C][Ring1][Branch1][S][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccc(F)cc1.Cn1cnnc16.c15ccccc1.C35C2=O.S36.N24 |
COc1ccccc1CNC(=O)c1cc(NC(=O)C2CC2)n(C)n1 | 617257 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][N][Branch1][C][C][N][=Ring1][N] | c15ccccc1%10.c18cc7n(C)n1.C38=O.C49=O.C19CC1.CO5.C6%10.N36.N47 |
COC1CCCC(OC(=O)c2ccc(-n3cncn3)cc2)C1 | 1042004 | [C][O][C][C][C][C][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][Ring2][Ring1][Ring2] | C15CCCC6C1.c17ccc8cc1.n18cncn1.C47=O.CO5.O46 |
O=C(NCCCOCC1CCOCC1)Nc1nnc2ccccn12 | 1164688 | [O][=C][Branch1][#C][N][C][C][C][O][C][C][C][C][O][C][C][Ring1][=Branch1][N][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | c18nnc2ccccn12.C19CCOCC1.C7CC5.O=C34.N37.O56.C69.N48 |
COc1ccc(OC)c(NC2C(=O)Nc3ccccc32)c1 | 318774 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][C][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][Ring1] | N6C1C(=O)Nc2ccccc21.c14ccc5c6c1.CO4.O5C |
Cc1noc(C)c1N(C)C(=O)NCCc1cccc(C(N)=O)c1 | 1460122 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2] | Cc1noc(C)c15.c17cccc6c1.N25C.C23=O.C4C7.C6(N)=O.N34 |
O=C(c1ccncc1)N1CCN(c2nnnn2-c2ccccc2)CC1 | 65597 | [O][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P] | N13CCN4CC1.c15ccncc1.c14nnnn16.c16ccccc1.O=C35 |
O=C(Nc1nc2cc3c(cc2s1)OCO3)c1ccno1 | 204402 | [O][=C][Branch2][Ring1][=Branch1][N][C][=N][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][O][C][O][Ring1][Branch2][C][=C][C][=N][O][Ring1][Branch1] | c15nc2cc3c(cc2s1)OCO3.c16ccno1.O=C46.N45 |
CC1CC2CN(C(=O)c3ccc(F)c(Cl)c3)CCC2O1 | 1490306 | [C][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][C][Ring1][S][O][Ring2][Ring1][Ring1] | CC1CC2CN4CCC2O1.c15ccc(F)c(Cl)c1.C45=O |
CNC(=O)c1ccc(NC(=O)CNC(=O)c2cc(C)n(C)n2)cc1 | 541826 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][C][C][N][=Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | c19ccc7cc1.c18cc(C)n(C)n1.C4(=O)C6.C39=O.C58=O.CN3.N47.N56 |
CC(=O)Nc1nc(C(=O)Oc2cc(C)cc(C)c2)cs1 | 1657134 | [C][C][=Branch1][C][=O][N][C][=N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][=C][S][Ring1][S] | c15cc(C)cc(C)c1.c16nc7cs1.CC4=O.C37=O.N46.O35 |
Nc1cn2nc(-c3ccc4c(c3)CCC(=O)N4)sc2n1 | 1582535 | [N][C][=C][N][N][=C][Branch2][Ring1][Ring2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][S][C][Ring1][S][=N][Ring2][Ring1][Ring1] | c15ccc2c(c1)CCC(=O)N2.Nc1cn2nc5sc2n1 |
O=C(c1cc(F)cc(F)c1)N1CCC2(CC1)OCCO2 | 397771 | [O][=C][Branch1][#C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | N13CCC2(CC1)OCCO2.c14cc(F)cc(F)c1.O=C34 |
Cc1cnc(NC(=O)CNC(=O)NC2CCCCC2)s1 | 664507 | [C][C][=C][N][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][S][Ring2][Ring1][Ring1] | Cc1cnc7s1.C18CCCCC1.C3(=O)C6.C45=O.N37.N46.N58 |
Cc1ccncc1NC(=O)N1CCN(c2ccc(Cl)cn2)CC1 | 1321221 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][C][Ring1][=N] | Cc1ccncc16.N14CCN5CC1.c15ccc(Cl)cn1.C34=O.N36 |
CCN(C1CCCCC1)S(=O)(=O)c1ccc(O)cc1 | 1637982 | [C][C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | S3(=O)(=O)c1ccc(O)cc1.C14CCCCC1.N234.CC2 |
CCOc1ccc(C(=O)N2CCCCC2)cc1NC(C)C | 1313133 | [C][C][O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=C][N][C][Branch1][C][C][C] | c15ccc8cc17.N13CCCCC1.C38=O.C6(C)C.CC4.O45.N67 |
O=C(CS(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1Cl | 292244 | [O][=C][Branch2][Ring1][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | O=C2CS(=O)(=O)c1ccc(Cl)cc1.c13ccccc1Cl.N23 |
COc1ccccc1C(=O)NCC(O)c1ccc2c(c1)CCC2 | 1838610 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | c17ccc2c(c1)CCC2.c14ccccc16.C5C7O.C36=O.CO4.N35 |
CC(Oc1ccc(F)cc1)C(=O)Nc1cccc(C(=O)NC2CC2)c1 | 1611961 | [C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][N] | c16ccc(F)cc1.c17cccc9c1.CC5C3=O.C49=O.C18CC1.O56.N37.N48 |
CCOC(=O)C(O)c1nnc(SC)n1-c1ccccc1 | 1707922 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][O][C][=N][N][=C][Branch1][Ring1][S][C][N][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14nnc6n15.c15ccccc1.C2(=O)C4O.CC3.O23.S6C |
CN(CC(=O)OCCc1ccccc1)S(C)(=O)=O | 1087982 | [C][N][Branch1][P][C][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | c16ccccc1.C4C2=O.S5(C)(=O)=O.CN45.C3C6.O23 |
OC(CNc1ccc2ncccc2c1)c1ccc(Cl)cc1 | 1252237 | [O][C][Branch1][P][C][N][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c14ccc2ncccc2c1.c15ccc(Cl)cc1.OC5C3.N34 |
O=C(CCNC(=O)c1cccs1)Nc1ccc(F)cc1 | 1788219 | [O][=C][Branch1][#C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc(F)cc1.O=C2CC4.c16cccs1.C36=O.N34.N25 |
CCC(c1ccc(F)cc1F)N1CCn2c(nn(C)c2=O)C1 | 1395723 | [C][C][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][C][C][N][C][=Branch1][#Branch2][=N][N][Branch1][C][C][C][Ring1][=Branch1][=O][C][Ring1][O] | N13CCn2c(nn(C)c2=O)C1.c14ccc(F)cc1F.CCC34 |
Cn1cc(NS(=O)(=O)c2cc3cc(Cl)ccc3s2)cn1 | 1237202 | [C][N][C][=C][Branch2][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][=N][Ring2][Ring1][Ring1] | S4(=O)(=O)c1cc2cc(Cl)ccc2s1.Cn1cc5cn1.N45 |
Cc1ccc(N)cc1NC(=O)CCOc1ccc(F)cc1 | 1794559 | [C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cc1ccc(N)cc15.c14ccc(F)cc1.C2(=O)CC3.N25.O34 |
CC(=O)Nc1cccc(NCC(=O)NCC2CCCCC2)c1 | 1859277 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][P][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][C] | c17cccc8c1.C19CCCCC1.C5C4=O.CC3=O.N37.N58.N46.C69 |
COCCC1(O)CCN(C(=O)CCc2ccccc2C)CC1C | 1412121 | [C][O][C][C][C][Branch1][C][O][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring2][Ring1][C][C] | C15(O)CCN3CC1C.c16ccccc1C.C3(=O)CC6.C4C5.CO4 |
CN(C)C(=O)c1ccccc1NCc1noc(-c2cccs2)n1 | 1288688 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=N][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2] | c16ccccc15.c17noc8n1.c18cccs1.CN3C.C36=O.N45.C47 |
CC(=O)Nc1nc(C(=O)N(C)c2nc3ccccc3s2)cs1 | 1020876 | [C][C][=Branch1][C][=O][N][C][=N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=C][S][Ring2][Ring1][C] | c17nc2ccccc2s1.c16nc8cs1.CC4=O.C58=O.N57C.N46 |
CC(C)NC(=O)COCc1cc(-c2ccco2)on1 | 279864 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][N][=Ring1][#Branch2] | c17cc8on1.c18ccco1.C3(=O)C4.CC6C.N36.O45.C57 |
Cc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cn2)CC1 | 1546790 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][C][Ring1][=C] | Cc1ccccc15.N13CCN4CC1.c16ccc(Cl)cn1.C35=O.C46 |
Cc1nnc(CNc2ccc3nc(C(C)(C)C)sc3c2)n1C | 1540506 | [C][C][=N][N][=C][Branch2][Ring1][#Branch2][C][N][C][=C][C][=C][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][S][C][Ring1][=Branch2][=C][Ring1][=N][N][Ring2][Ring1][Ring2][C] | c15ccc2nc7sc2c1.Cc1nnc6n1C.C7(C)(C)C.C46.N45 |
O=C(Oc1ccccc1)N1C=CC(n2nnc3ccccc32)=CC1 | 281371 | [O][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][Branch1][=C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][C][Ring1][#C] | N15C=CC(n2nnc3ccccc32)=CC1.c16ccccc1.O=C45.O46 |
O=C(c1cc2cccc(F)c2o1)N1CCOCC1C1CC1 | 1370685 | [O][=C][Branch1][P][C][=C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][Ring1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c14cc2cccc(F)c2o1.N13CCOCC15.O=C34.C15CC1 |
CC(C)OCC(O)CN1CCN(Cc2cccc(Cl)c2)CC1 | 1931535 | [C][C][Branch1][C][C][O][C][C][Branch1][C][O][C][N][C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=C] | N15CCN6CC1.c17cccc(Cl)c1.C4C(O)C5.CC3C.O34.C67 |
Cc1nccc(N2CCC(C)(c3cc(=O)[nH]c(C)n3)CC2)n1 | 1029882 | [C][C][=N][C][=C][C][Branch2][Ring1][N][N][C][C][C][Branch1][C][C][Branch1][#C][C][=C][C][=Branch1][C][=O][NH1][C][Branch1][C][C][=N][Ring1][Branch2][C][C][Ring1][#C][=N][Ring2][Ring1][Branch1] | N14CCC5(C)CC1.c15cc(=O)[nH]c(C)n1.Cc1nccc4n1 |
CC(C)NC(=O)C(C)N1CCN(C(=O)Nc2ccc(F)cc2)CC1 | 890279 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][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] | N17CCN4CC1.c18ccc(F)cc1.C3(=O)C7C.CC6C.C45=O.N36.N58 |
COc1ccc(O)c(-c2cc(-c3cccs3)[nH]n2)c1 | 1788649 | [C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][P][C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][NH1][N][=Ring1][#Branch2][=C][Ring1][P] | c14ccc(O)c6c1.c16cc5[nH]n1.c15cccs1.CO4 |
Cc1sc(-n2cccc2)c(C(=O)N2CCC(CC(N)=O)CC2)c1C | 984146 | [C][C][S][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][Ring1][#Branch2][C][=Ring2][Ring1][=Branch1][C] | Cc1sc6c4c1C.N13CCC5CC1.n16cccc1.C5C(N)=O.C34=O |
CCC(C)NC(=O)Nc1cccc2c1OCCO2 | 656847 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1] | c16cccc2c1OCCO2.CCC5C.C34=O.N35.N46 |
Cc1ccc(C(=O)NCc2ncc(-c3ccccc3)o2)c(=O)[nH]1 | 884939 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][=Branch1][C][=O][NH1][Ring2][Ring1][=Branch1] | Cc1ccc6c(=O)[nH]1.c17ncc8o1.c18ccccc1.C46=O.N45.C57 |
Cn1cc(C(=O)N2CCCN(S(C)(=O)=O)CC2)c(C(C)(C)C)n1 | 1427496 | [C][N][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][=Branch1] | N13CCCN4CC1.Cn1cc5c6n1.S4(C)(=O)=O.C6(C)(C)C.C35=O |
CCOc1ccc(-c2cn3cc(N)cc(OC)c3n2)cc1 | 1710835 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][N][C][=C][Branch1][C][N][C][=C][Branch1][Ring1][O][C][C][Ring1][=Branch2][=N][Ring1][N][C][=C][Ring2][Ring1][C] | c17cn2cc(N)cc6c2n1.c15ccc7cc1.CC4.O45.O6C |
Cc1nc2c(c(=O)[nH]1)CCN(Cc1ccc(C)s1)CC2 | 1794460 | [C][C][=N][C][=C][Branch1][Branch2][C][=Branch1][C][=O][NH1][Ring1][#Branch1][C][C][N][Branch1][N][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][C][Ring1][P] | Cc1nc2c(c(=O)[nH]1)CCN3CC2.c14ccc(C)s1.C34 |
COCc1nsc(NC(=O)c2occc2-c2ccccc2)n1 | 1546322 | [C][O][C][C][=N][S][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1] | c17nsc5n1.c16occc18.c18ccccc1.C36=O.CO4.C47.N35 |
Nc1nc(SCC(=O)NC2CC2)nc2sccc12 | 196782 | [N][C][=N][C][Branch1][=N][S][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=N][C][S][C][=C][C][Ring1][P][=Ring1][Branch1] | Nc1nc6nc2sccc12.C4C3=O.C15CC1.S46.N35 |
CCOc1ccccc1NC(=O)CSc1nncn1C | 74491 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Ring1][Branch1][C] | c14ccccc16.c17nncn1C.C2(=O)C5.CC3.O34.N26.S57 |
COc1ccc(NC(=O)Cn2nc(C)cc2C)c(N)c1 | 1623862 | [C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][Branch1][C][N][=C][Ring2][Ring1][C] | c14ccc5c(N)c1.n16nc(C)cc1C.C3(=O)C6.CO4.N35 |
CCCn1nc(C(=O)Nc2ccc(Cl)cc2C)ccc1=O | 1614331 | [C][C][C][N][N][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][=C][C][Ring1][P][=O] | n16nc5ccc1=O.c14ccc(Cl)cc1C.CCC6.C35=O.N34 |
CCCCC(=O)Nc1ccc(NC(C)=O)c(OC)c1 | 1650801 | [C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][Ring1][O][C][=C][Ring1][N] | c15ccc6c4c1.CCCCC2=O.C3(C)=O.N25.N36.O4C |
CC(C)COC(=O)N1CCCN(C(=O)Nc2ccc(F)cc2)CC1 | 824520 | [C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][N][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][P] | N14CCCN5CC1.c18ccc(F)cc1.CC(C)C7.C34=O.C56=O.O37.N68 |
N#Cc1ccc(S(=O)(=O)NCCc2cn3ccccc3n2)cc1 | 272214 | [N][#C][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1] | N#Cc1ccc(S5(=O)=O)cc1.c16cn2ccccc2n1.C4C6.N45 |
CC(=O)c1c[nH]c(-c2ccc(Cl)cc2Cl)n1 | 1161992 | [C][C][=Branch1][C][=O][C][=C][NH1][C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=N][Ring1][=N] | c14ccc(Cl)cc1Cl.c13c[nH]c4n1.CC3=O |
O=C(NCc1ccco1)C1CCC2C(CCN2Cc2ccncc2)O1 | 1492277 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][C][C][C][C][Branch1][#C][C][C][N][Ring1][Branch1][C][C][=C][C][=N][C][=C][Ring1][=Branch1][O][Ring1][S] | C16CCC2C(CCN25)O1.c18ccncc1.c17ccco1.O=C36.N34.C47.C58 |
CCOc1cc(S(=O)(=O)Nc2cccnc2)c(C)cc1C | 213821 | [C][C][O][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Branch1][C][C][C][=C][Ring1][P][C] | c14cc(S5(=O)=O)c(C)cc1C.c16cccnc1.CC3.O34.N56 |
CCc1cc(C(O)Cc2ccccc2)cc2c1NC(=O)C2C | 799434 | [C][C][C][=C][C][Branch1][=C][C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][#C][N][C][=Branch1][C][=O][C][Ring1][=Branch1][C] | c13cc4cc2c1NC(=O)C2C.c15ccccc1.C4(O)C5.CC3 |
CC(C)N(C(=O)c1cnn(-c2ccccc2Cl)c1)C1CCC1 | 1185080 | [C][C][Branch1][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][N][C][C][C][C][Ring1][Ring2] | c17ccccc1Cl.c16cnn7c1.C15CCC1.CC4C.N345.C36=O |
COc1cccc(C(=O)N2CCN(C(=O)C3CC3)CC2)c1 | 1585324 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O][=C][Ring2][Ring1][Ring1] | c16cccc8c1.N14CCN5CC1.C48=O.C57=O.C17CC1.CO6 |
O=S(=O)(NCc1cscn1)c1ccccc1Br | 724822 | [O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][C][=C][S][C][=N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | O=S3(=O)c1ccccc1Br.c14cscn1.N23.C24 |
CC(NC(=O)c1cn2ccccc2n1)c1cccnc1 | 734773 | [C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1] | c15cn2ccccc2n1.c16cccnc1.CC46.C35=O.N34 |
CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1ccc(F)cc1 | 211198 | [C][N][Branch2][Ring1][Ring2][C][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc(F)cc1.c17cnn6c1.c18ccccc1.CN34.C35=O.C47.C68 |
O=C(Nc1ccc(F)cc1)NC1CCCN(c2ccccc2F)C1=O | 1737803 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][=N][=O] | C16CCCN7C1=O.c15ccc(F)cc1.c17ccccc1F.O=C34.N35.N46 |
CC1CCC(C)(NC(=O)Cc2nn(C)c(=O)c3ccccc23)CC1 | 803517 | [C][C][C][C][C][Branch1][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch1] | c16nn(C)c(=O)c2ccccc12.CC1CCC5(C)CC1.C4(=O)C6.N45 |
Cc1cc(NC(=O)c2ccc(N(C)C)c(F)c2)n(C)n1 | 689525 | [C][C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][Branch1][C][F][=C][Ring1][#Branch2][N][Branch1][C][C][N][=Ring2][Ring1][Ring1] | c16ccc5c(F)c1.Cc1cc4n(C)n1.C36=O.N5(C)C.N34 |
CCOC(=O)c1cc(C(C)C)sc1NC(=O)C1CCC1 | 355362 | [C][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][S][C][=Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2] | c17cc8sc15.C16CCC1.C27=O.C8(C)C.C36=O.CC4.O24.N35 |
COc1ccc(NC(=O)C(C)Sc2nc(C)cc(=O)[nH]2)cc1 | 105654 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][C][Branch1][C][C][=C][C][=Branch1][C][=O][NH1][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2] | c17nc(C)cc(=O)[nH]1.c14ccc6cc1.C3(=O)C5C.CO4.N36.S57 |
CCc1onc(C)c1NC(=O)NCCc1ccccc1OC | 1327675 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | c17onc(C)c16.c18ccccc14.C23=O.C5C8.CC7.N26.N35.O4C |
O=C(NCc1ccccc1)c1cccnc1SCC(F)(F)F | 357482 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][S][C][C][Branch1][C][F][Branch1][C][F][F] | c15cccnc17.c16ccccc1.C4C(F)(F)F.O=C25.N23.C36.S47 |
Cc1n[nH]c(C)c1CCC(=O)Nc1ccc(OC(F)(F)F)cc1 | 671024 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O] | Cc1n[nH]c(C)c15.c14ccc3cc1.C5CC2=O.O3C(F)(F)F.N24 |
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