SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1ccc(C(=O)Nc2ccc3nn[nH]c3c2)cc1 | 286355 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c15ccc2nn[nH]c2c1.Cc1ccc6cc1.C46=O.N45 |
CCOc1c(Br)cc(Br)cc1C(N)=O | 782477 | [C][C][O][C][=C][Branch1][C][Br][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][C][Branch1][C][N][=O] | c13c4cc(Br)cc1Br.C4(N)=O.CC2.O23 |
COc1cccc(COC(=O)c2cccnc2N2CCCC2)c1 | 1862107 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][Branch1] | c15cccc8c1.c17cccnc16.N16CCCC1.C37=O.CO5.C48.O34 |
CCCc1cc(=O)[nH]c(SCc2cc(C(=O)OC)c(C)o2)n1 | 298689 | [C][C][C][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][Branch1][S][C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][C][C][O][Ring1][#Branch2][=N][Ring2][Ring1][Ring1] | c16cc(=O)[nH]c8n1.c17cc5c(C)o1.CCC6.C35=O.S48.C47.O3C |
Cc1ccc(C(=O)N2CCc3sccc3C2)c(C)c1 | 224626 | [C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][C][Branch1][C][C][=C][Ring2][Ring1][C] | N14CCc2sccc2C1.Cc1ccc5c(C)c1.C45=O |
Cc1cc(S(N)(=O)=O)sc1C(=O)NCc1cc(F)cc(F)c1 | 988329 | [C][C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][S][C][=Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2] | Cc1cc(S(N)(=O)=O)sc14.c15cc(F)cc(F)c1.C24=O.N23.C35 |
CC(C)(C)NC(=O)c1ccc(Br)cc1F | 307046 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F] | c14ccc(Br)cc1F.CC3(C)C.C24=O.N23 |
CCc1nn(CC(N)=O)c(=O)c2cc3occc3n12 | 221673 | [C][C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][C][=C][C][O][C][=C][C][=Ring1][Branch1][N][Ring1][P][Ring1][Branch2] | c15nn4c(=O)c2cc3occc3n12.C4C(N)=O.CC5 |
Cc1ccccc1C(=O)NC(C#N)c1ccc2c(c1)OCO2 | 711119 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c16ccc2c(c1)OCO2.Cc1ccccc15.C46C#N.C35=O.N34 |
Cc1ccc(-n2nnc(CO)c2-c2cccc(F)c2)cc1 | 839601 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][N][=N][C][Branch1][Ring1][C][O][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | Cc1ccc4cc1.n14nnc3c15.c15cccc(F)c1.C3O |
COc1cc(C)c(S(=O)(=O)N(C)Cc2cnn(C)c2)cc1OC | 396328 | [C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][O][C] | c13cc(C)c(S6(=O)=O)cc14.c17cnn(C)c1.N56C.CO3.C57.O4C |
CCOc1cccc(C(C#N)NCc2ccccn2)c1 | 324953 | [C][C][O][C][=C][C][=C][C][Branch1][S][C][Branch1][Ring1][C][#N][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][P] | c14cccc8c1.c17ccccn1.C58C#N.CC3.O34.N56.C67 |
CC(=O)N1CCCCC1CC(=O)N1CC(C)C(N2CCOCC2)C1 | 1881795 | [C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][N] | N13CCCCC16.N14CC5C(C)C1.N15CCOCC1.C6C4=O.CC3=O |
N#Cc1ccc(S(=O)(=O)NCCOc2ccccc2F)cc1 | 152261 | [N][#C][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][Ring2] | N#Cc1ccc(S6(=O)=O)cc1.c14ccccc1F.C5C3.N56.O34 |
CCCn1c(C)nnc1SCCC(=O)Nc1ccccc1 | 1344672 | [C][C][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][S][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | n15c6nnc1C.c14ccccc1.C3CC2=O.CCC5.S36.N24 |
O=C(NCCOc1ccc(F)cc1)c1cccnc1 | 117048 | [O][=C][Branch1][S][N][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | c14ccc(F)cc1.c16cccnc1.O=C26.C5C3.N25.O34 |
O=C(CC1CCCC1)NCC#CCOc1cccnc1 | 1399863 | [O][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][N][C][C][#C][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1] | c14cccnc1.C16CCCC1.C5C#CC3.O=C2C6.N25.O34 |
COCC(C)Nc1nc(C)nc2scc(-c3ccccc3)c12 | 168897 | [C][O][C][C][Branch1][C][C][N][C][=N][C][Branch1][C][C][=N][C][S][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][=Ring1][O] | c16nc(C)nc2scc7c12.c17ccccc1.C4C5C.CO4.N56 |
CCC1Nc2cc3c(cc2N(CCCC#N)C1=O)CCCC3 | 1130817 | [C][C][C][N][C][=C][C][=C][Branch1][P][C][=C][Ring1][=Branch1][N][Branch1][=Branch1][C][C][C][C][#N][C][Ring1][#C][=O][C][C][C][C][Ring1][S] | C14Nc2cc3c(cc2N(CCCC#N)C1=O)CCCC3.CC4 |
CCc1nc(CNC(=O)C2CCN(C(=O)OC(C)(C)C)C2)cs1 | 1567945 | [C][C][C][=N][C][Branch2][Ring1][=N][C][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][Ring1][N][=C][S][Ring2][Ring1][Branch1] | c19nc%10cs1.C18CCN5C1.C6(C)(C)C.C48=O.C35=O.CC9.C7%10.N47.O36 |
CCCc1noc(CCC(=O)Nc2ccc(F)c(F)c2F)n1 | 442226 | [C][C][C][C][=N][O][C][Branch2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F][=N][Ring2][Ring1][Ring1] | c14ccc(F)c(F)c1F.c15noc6n1.C6CC3=O.CCC5.N34 |
Cc1nn(C)c(C)c1NC(=O)NC1CCN(c2ccccc2F)CC1 | 1504012 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N] | Cc1nn(C)c(C)c15.C17CCN6CC1.c16ccccc1F.C34=O.N35.N47 |
CC1CCN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)C(C)C1 | 1176174 | [C][C][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][Branch1][C][C][C][Ring2][Ring1][#Branch1] | n15cnc2c1c(=O)n(C)c(=O)n2C.CC1CCN4C(C)C1.C4(=O)C5 |
CCOc1cc(CNC(=O)c2ccc3c(c2)CCC(=O)N3)ccn1 | 1560482 | [C][C][O][C][=C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][=C][C][=N][Ring2][Ring1][Branch1] | c18ccc2c(c1)CCC(=O)N2.c16cc9ccn1.C48=O.CC5.O56.C79.N47 |
CC(C)(C)C(=O)CSc1nnc(C2CC2)n1Cc1ccco1 | 1568390 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C][C][=C][C][=C][O][Ring1][Branch1] | CC(C)(C)C(=O)C3.c16nnc7n14.c15ccco1.C17CC1.S36.C45 |
CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)Nc1cccc(F)c1 | 1101581 | [C][C][N][Branch2][Ring1][Ring1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c18nc2ccccc2c(=O)[nH]1.c17cccc(F)c1.N356.C34=O.CC5.C68.N47 |
CN(Cc1ccccc1Cl)C(=O)Cc1ccc[nH]1 | 1335584 | [C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1] | c15ccccc1Cl.c14ccc[nH]1.C2(=O)C4.CN23.C35 |
COCc1nn2c(CO)c(-c3cccs3)nc2s1 | 844458 | [C][O][C][C][=N][N][C][Branch1][Ring1][C][O][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][=C][Ring1][N][S][Ring1][#C] | c15nn2c6c7nc2s1.c17cccs1.CO4.C45.C6O |
CCc1nc(C)c2c(n1)N(CCN1CCOCC1)C(=O)CC2 | 1681834 | [C][C][C][=N][C][Branch1][C][C][=C][C][=Branch1][Ring2][=N][Ring1][#Branch1][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Ring1][S] | c14nc(C)c2c(n1)N(CC3)C(=O)CC2.N13CCOCC1.CC4 |
O=C(NCc1ccccc1-n1ccnc1)c1ccc(Cl)cn1 | 977820 | [O][=C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1] | c15ccccc16.c14ccc(Cl)cn1.n16ccnc1.O=C24.N23.C35 |
Cn1nnc2ccc(C(=O)NCCOc3ccccc3Cl)cc21 | 1547498 | [C][N][N][=N][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1] | Cn1nnc2ccc8cc21.c16ccccc1Cl.C48=O.C7C5.N47.O56 |
COc1ccccc1Cn1c(CCNC(C)=O)nc2ccccc21 | 521536 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][Branch1][=Branch2][C][C][N][C][Branch1][C][C][=O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C] | n16c7nc2ccccc21.c14ccccc18.C7C5.C3(C)=O.CO4.C68.N35 |
CCOc1cc(C#N)ccc1OCC(=O)Nc1ccc(OC)nc1 | 285980 | [C][C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][N][=C][Ring1][Branch2] | c16cc(C#N)ccc17.c18ccc5nc1.C4C2=O.CC3.O36.O47.N28.O5C |
CCCNC(=O)c1cc(C)ccc1N1CCCC1=O | 1064193 | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][C][C][C][Ring1][Branch1][=O] | c14cc(C)ccc15.N15CCCC1=O.CCC3.C24=O.N23 |
COc1cccc(C(=O)NCc2cc(Br)ccc2F)c1 | 547992 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C] | c17cc(Br)ccc1F.c14cccc6c1.C36=O.CO4.N35.C57 |
CCc1cc(N)cc2c(CC(=O)Nc3ncccc3C)noc12 | 1140677 | [C][C][C][=C][C][Branch1][C][N][=C][C][C][Branch1][S][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C][Ring2][Ring1][Branch1][=Ring1][S] | c17cc(N)cc2c6noc12.c15ncccc1C.C6C4=O.CC7.N45 |
CC1CN(C2CCN(C(=O)c3cncc(Cl)c3)CC2)CC(C)O1 | 1038527 | [C][C][C][N][Branch2][Ring1][#Branch2][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][#C][C][C][Branch1][C][C][O][Ring2][Ring1][=Branch1] | CC1CN5CC(C)O1.C15CCN4CC1.c16cncc(Cl)c1.C46=O |
O=C(Nc1ccc(F)c(F)c1)c1cccn(Cc2ccccc2)c1=O | 102005 | [O][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O] | c14ccc(F)c(F)c1.c15cccn6c1=O.c17ccccc1.O=C35.N34.C67 |
CCOc1ccc(C(=O)N2CCC(Cn3cccn3)CC2)cc1 | 1851676 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][Ring2] | c16ccc7cc1.N14CCC9CC1.n18cccn1.C47=O.CC5.O56.C89 |
CC1(NC(=O)CSc2nc3ccccc3s2)CCC1 | 1842985 | [C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][C][Ring2][Ring1][C] | c17nc2ccccc2s1.CC15CCC1.C4(=O)C6.N45.S67 |
Cc1c(CCC(=O)NCCCO)c(=O)oc2cc(O)ccc12 | 84699 | [C][C][=C][Branch1][N][C][C][C][=Branch1][C][=O][N][C][C][C][O][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring2][Ring1][Branch1][Ring1][#Branch1] | Cc1c5c(=O)oc2cc(O)ccc12.C5CC3=O.C4CCO.N34 |
Nc1nccnc1C(=O)NCCc1cn2ccccc2n1 | 237372 | [N][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2] | c16cn2ccccc2n1.Nc1nccnc15.C35=O.C4C6.N34 |
Cc1ccc(CNC(=O)C2CC2)c(OCC2CC2)c1 | 1302271 | [C][C][=C][C][=C][Branch1][N][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][C] | Cc1ccc9c5c1.C37=O.C17CC1.C18CC1.C69.N36.O45.C48 |
Cc1cc(C)n(C(=O)c2ccc(NC(=O)C3CC3)cc2)n1 | 1578 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N][N][=Ring2][Ring1][Ring2] | Cc1cc(C)n(C7=O)n1.c17ccc5cc1.C46=O.C16CC1.N45 |
CCCN(CC(F)(F)F)C(=O)c1ncccc1O | 576630 | [C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][O] | c15ncccc1O.C4C(F)(F)F.CCC3.N234.C25=O |
O=C(c1cccc(CN2CCOCC2)c1)C1CCCC1 | 581768 | [O][=C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=N][C][C][C][C][C][Ring1][Branch1] | c15cccc6c1.N13CCOCC1.C14CCCC1.O=C45.C36 |
COc1ccc(Cl)cc1NC(=O)C1CCCN(S(C)(=O)=O)C1 | 1594797 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2] | c13ccc(Cl)cc15.C16CCCN4C1.S4(C)(=O)=O.C26=O.CO3.N25 |
CN(C)c1ccc(C(=O)Nc2cc(-c3cccnc3)no2)cc1 | 867700 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c16ccc7cc1.c15cc8no1.c18cccnc1.CN6C.C47=O.N45 |
Cc1c(N)cc(C(=O)NC(C)C(=O)N(C)C)cc1F | 492311 | [C][C][=C][Branch1][C][N][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][P][F] | Cc1c(N)cc5cc1F.C4(C)C3=O.C25=O.N3(C)C.N24 |
Cc1occc1C(=O)N1CCC(NC(=O)Cn2ccccc2=O)CC1 | 649129 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][C][Ring1][P] | N13CCC5CC1.n17ccccc1=O.Cc1occc16.C4(=O)C7.C36=O.N45 |
COc1nccnc1NC1CCN(S(=O)(=O)c2c[nH]cn2)CC1 | 874279 | [C][O][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][NH1][C][=N][Ring1][Branch1][C][C][Ring1][=C] | S4(=O)(=O)c1c[nH]cn1.c13nccnc15.C16CCN4CC1.CO3.N56 |
Cc1nc(C)c(CNc2ccc(F)cc2OCC2CC2)s1 | 1157081 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][Branch1][C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][C][C][C][Ring1][Ring1][S][Ring2][Ring1][Ring2] | c16ccc(F)cc14.Cc1nc(C)c7s1.C18CC1.C57.N56.O34.C38 |
O=C(CCc1cccnc1)Nc1ccc(N2CCOCC2)nc1 | 364887 | [O][=C][Branch1][O][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N] | c15ccc4nc1.c16cccnc1.N14CCOCC1.O=C3CC6.N35 |
CCOc1ccc(NC(=O)NCC(=O)N2CCc3ccccc32)cc1 | 1811632 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1] | N16CCc2ccccc21.c18ccc%10cc1.C9C6=O.C45=O.CC7.O78.N4%10.N59 |
CC(=O)c1cccc(OCC(=O)N2CCCC3CCCCC32)c1 | 1216686 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][Ring2] | N14CCCC2CCCCC21.c17cccc6c1.C5C4=O.CC7=O.O56 |
COc1ncnc2c1CN(Cc1cnc3c(C)cccn13)CC2 | 1436713 | [C][O][C][=N][C][=N][C][=C][Ring1][=Branch1][C][N][Branch2][Ring1][C][C][C][=C][N][=C][C][Branch1][C][C][=C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][C][C][Ring1][P] | c14ncnc2c1CN5CC2.c16cnc2c(C)cccn12.CO4.C56 |
Cc1ccc(F)cc1C(=O)NCC(O)c1ccccc1Cl | 1162735 | [C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | Cc1ccc(F)cc14.c15ccccc1Cl.C3C5O.C24=O.N23 |
CC(C)(CO)NC(=O)CCOc1ccccc1C(C)(C)C | 557037 | [C][C][Branch1][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] | c14ccccc16.CC5(C)CO.C2(=O)CC3.C6(C)(C)C.N25.O34 |
CCCNS(=O)(=O)c1ccc(N2CCOC2=O)cc1 | 1646178 | [C][C][C][N][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] | S4(=O)(=O)c1ccc5cc1.N15CCOC1=O.CCC3.N34 |
CCCCNC(=O)C1CC(=O)N(c2ccc(C)cc2C)C1 | 259856 | [C][C][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring1][=C] | c16ccc(C)cc1C.C15CC(=O)N6C1.CCCC4.C35=O.N34 |
CC(=O)c1sc(-c2ccncc2)nc1-c1ccc(O)cc1 | 1760694 | [C][C][=Branch1][C][=O][C][S][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][=Ring1][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | c13sc4nc15.c15ccc(O)cc1.c14ccncc1.CC3=O |
Cc1ccc(C(=O)N(C)CCC(F)(F)F)c(=O)[nH]1 | 1078014 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][NH1][Ring1][P] | Cc1ccc4c(=O)[nH]1.C3CC(F)(F)F.C24=O.N23C |
O=C(c1ccc(OCC(F)F)nc1)N1CCCC1c1ccc[nH]1 | 1382389 | [O][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][F][F][N][=C][Ring1][O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][NH1][Ring1][Branch1] | c15ccc4nc1.N12CCCC16.c16ccc[nH]1.C3C(F)F.O=C25.O34 |
O=C(c1nnn(-c2ccccc2)c1C1CC1)N1CC(O)C1 | 1461513 | [O][=C][Branch2][Ring1][#Branch1][C][N][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][C][C][Ring1][Ring1][N][C][C][Branch1][C][O][C][Ring1][Branch1] | c14nnn5c16.c15ccccc1.N13CC(O)C1.O=C34.C16CC1 |
Cn1c(C2CC2)nc2cc(Cc3c(O)n[nH]c3N)ccc21 | 1119499 | [C][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][C][Branch1][=N][C][C][C][Branch1][C][O][=N][NH1][C][=Ring1][=Branch1][N][=C][C][=C][Ring1][=C][Ring2][Ring1][Ring2] | Cn1c6nc2cc4ccc21.c15c(O)n[nH]c1N.C16CC1.C45 |
COCCNC(=O)C(C)S(=O)(=O)c1nccs1 | 672777 | [C][O][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][S][Ring1][Branch1] | C2(=O)C(C)S(=O)(=O)c1nccs1.C3C4.CO3.N24 |
CCn1c(=O)c2c(nc3n2CCN3c2ccc(C)cc2)n(C)c1=O | 21785 | [C][C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][Ring2][Ring1][Branch1][=O] | n15c(=O)c2c(nc3n2CCN34)n(C)c1=O.c14ccc(C)cc1.CC5 |
Cc1n[nH]c(C)c1NC(=O)Nc1ccc(F)cc1OC(F)F | 1911590 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][Branch1][C][F][F] | c16ccc(F)cc14.Cc1n[nH]c(C)c15.O4C(F)F.C23=O.N25.N36 |
CN1CCOc2ccc(NC(=O)CCC3CCCCC3)cc2C1=O | 508877 | [C][N][C][C][O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][P][C][Ring2][Ring1][=Branch1][=O] | CN1CCOc2ccc5cc2C1=O.C16CCCCC1.C4(=O)CC6.N45 |
CCOc1cccc(NC(=O)c2ccc(CN3CCOCC3)cc2)c1 | 337309 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=N][=C][Ring2][Ring1][=Branch1] | c16cccc8c1.c19ccc%10cc1.N17CCOCC1.C49=O.CC5.O56.N48.C7%10 |
CC(=O)Nc1ccc(CC(=O)N(C)CCOc2cccc(C)c2)cc1 | 285628 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1] | c18ccc9cc1.c16cccc(C)c1.C9C4=O.CC3=O.N47C.C7C5.N38.O56 |
Cc1cccc(OC(F)F)c1NC(=O)NCc1nncn1C1CC1 | 1285010 | [C][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1] | Cc1cccc4c16.c17nncn18.O4C(F)F.C23=O.C18CC1.N26.N35.C57 |
O=C(c1cn(-c2ccccc2Br)nn1)N1CCOCC1 | 587104 | [O][=C][Branch2][Ring1][Ring1][C][=C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][=N][Ring1][N][N][C][C][O][C][C][Ring1][=Branch1] | c15ccccc1Br.c14cn5nn1.N13CCOCC1.O=C34 |
CC(C)(C)c1cc(NC(=O)Cn2cnc(C3CCC3)cc2=O)on1 | 1733819 | [C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][=N][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=C][C][Ring1][#Branch2][=O][O][N][=Ring2][Ring1][Ring2] | n16cnc8cc1=O.c17cc5on1.CC7(C)C.C4(=O)C6.C18CCC1.N45 |
CCOC(=O)NCC#Cc1ccc(N2CCOC2=O)cc1 | 1522717 | [C][C][O][C][=Branch1][C][=O][N][C][C][#C][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][C][=C][Ring1][N] | C6C#Cc1ccc7cc1.N17CCOC1=O.C34=O.CC5.O35.N46 |
O=C(c1cnn(-c2ccccc2F)c1)N1CCCC(n2cccn2)C1 | 933598 | [O][=C][Branch2][Ring1][Ring1][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Ring1][N][N][C][C][C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][O] | c16ccccc1F.N13CCCC5C1.c14cnn6c1.n15cccn1.O=C34 |
CCOCc1ccccc1CNC(=O)Cn1ccc(=O)[nH]c1=O | 1807268 | [C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O] | n16ccc(=O)[nH]c1=O.c17ccccc18.C2(=O)C6.CC3.O34.C47.C58.N25 |
Cc1noc(C)c1CC(=O)OC1CCCC(C)C1 | 1041963 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1] | Cc1noc(C)c14.C13CCCC(C)C1.C4C2=O.O23 |
COc1ccc(COC(=O)C2CCCC2)cc1OC | 1850604 | [C][O][C][=C][C][=C][Branch1][=C][C][O][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#C][O][C] | c15ccc8cc16.C17CCCC1.C37=O.CO5.C48.O34.O6C |
CC(c1ccon1)N(C)Cc1cn(-c2ccccc2)nn1 | 1696626 | [C][C][Branch1][Branch2][C][C][=C][O][N][=Ring1][Branch1][N][Branch1][C][C][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O] | c16cn7nn1.c17ccccc1.c15ccon1.CC35.N34C.C46 |
COc1cccc(-c2ccc(C#N)c(=O)n2CC(C)C)c1 | 1250168 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring1] | c15ccc(C#N)c(=O)n14.c13cccc5c1.C4C(C)C.CO3 |
CCCc1noc(CNc2ccc(-n3cncn3)cc2)n1 | 1222047 | [C][C][C][C][=N][O][C][Branch2][Ring1][Ring2][C][N][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O][=N][Ring2][Ring1][C] | c15ccc8cc1.c16noc7n1.n18cncn1.CCC6.C47.N45 |
CC(C)(C)C(C#N)NC(=O)CN1CCCCC1=O | 1282304 | [C][C][Branch1][C][C][Branch1][C][C][C][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][N][C][C][C][C][C][Ring1][=Branch1][=O] | CC(C)(C)C3C#N.N14CCCCC1=O.C2(=O)C4.N23 |
CCC(C(=O)Nc1ccccc1Cl)n1c(N)nnc1SC | 520715 | [C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][Branch1][C][N][=N][N][=C][Ring1][=Branch1][S][C] | c13ccccc1Cl.n14c5nnc1N.CCC4C2=O.N23.S5C |
Cc1ccccc1N1CCN(C(=O)COc2ccccc2O)CC1=O | 1155090 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][P][=O] | N16CCN3CC1=O.Cc1ccccc16.c15ccccc1O.C3(=O)C4.O45 |
Cc1cccc(-c2nc(CN3CC(n4nc(C)cc4C)C3)no2)c1 | 991894 | [C][C][=C][C][=C][C][Branch2][Ring1][#C][C][=N][C][Branch2][Ring1][Branch1][C][N][C][C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][Ring1][O][=N][O][Ring1][P][=C][Ring2][Ring1][#Branch1] | Cc1cccc8c1.n17nc(C)cc1C.c18nc6no1.N15CC7C1.C56 |
Cc1nn(C)c2ncc(C(=O)NCC(C)N3CC(C)OC(C)C3)cc12 | 379269 | [C][C][=N][N][Branch1][C][C][C][=N][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][Branch1][C][C][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][Branch2][Ring2][Ring1][Ring2] | Cc1nn(C)c2ncc7cc12.N16CC(C)OC(C)C1.C5C6C.C47=O.N45 |
CC1CCN(S(=O)(=O)N(C)Cc2nc3ccccc3[nH]2)CC1 | 397376 | [C][C][C][C][N][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][Ring2][Ring1][Branch1] | CC1CCN(S(=O)(=O)N4C)CC1.c15nc2ccccc2[nH]1.C45 |
CN(Cc1cccc(C#N)c1)C(=O)Nc1ccc2c(c1)OCC(=O)N2 | 1565365 | [C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Ring1][Branch2] | c16ccc2c(c1)OCC(=O)N2.c17cccc(C#N)c1.CN35.C34=O.C57.N46 |
Cc1ccc(C(=O)NCCn2nc(C(F)(F)F)n(C)c2=O)cc1C | 1753694 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Branch1][C][C][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][=Branch1][C] | Cc1ccc5cc1C.n16nc7n(C)c1=O.C7(F)(F)F.C35=O.C4C6.N34 |
CCc1cc(CNC(=O)NC2CCc3cc(Cl)ccc32)[nH]n1 | 1103298 | [C][C][C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][NH1][N][=Ring2][Ring1][Ring2] | N5C1CCc2cc(Cl)ccc21.c17cc8[nH]n1.C45=O.CC7.C68.N46 |
O=C(Cc1ccc2c(c1)CCO2)N1CCC(C2OCCO2)CC1 | 929304 | [O][=C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][N][C][C][C][Branch1][Branch2][C][O][C][C][O][Ring1][Branch1][C][C][Ring1][O] | c14ccc2c(c1)CCO2.N13CCC5CC1.C15OCCO1.O=C3C4 |
COc1ccc(Cc2nc(C(C)N)cc(=O)[nH]2)cc1 | 798326 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][N][=C][C][=Branch1][C][=O][NH1][Ring1][#Branch2][C][=C][Ring1][P] | c14nc5cc(=O)[nH]1.c13ccc6cc1.C5(C)N.CO3.C46 |
COC(=O)c1cc(N)n(-c2ccc(C)cc2Br)n1 | 976070 | [C][O][C][=Branch1][C][=O][C][C][=C][Branch1][C][N][N][Branch1][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Br][N][=Ring1][=C] | c15ccc(C)cc1Br.c14cc(N)n5n1.C34=O.CO3 |
Cc1cc(C)c(C)c(OCC(=O)NCc2ccccn2)c1 | 14421 | [C][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][Branch1][P][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | Cc1cc5c(C)c(C)c1.c17ccccn1.C4C3=O.O45.N36.C67 |
Cc1cccc(C)c1NC(=O)COc1ccc2c(c1)CCC2 | 113124 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | c15ccc2c(c1)CCC2.Cc1cccc(C)c16.C3(=O)C4.N36.O45 |
C=CCNC(=O)C(C)Sc1ncccc1Cl | 652695 | [C][=C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl] | c15ncccc1Cl.C2(=O)C4C.C=CC3.N23.S45 |
COC(=O)c1cccc(CNC(=O)c2ccon2)c1 | 1459452 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][=C][O][N][=Ring1][Branch1][=C][Ring1][#C] | c17cccc8c1.c16ccon1.C37=O.C46=O.CO3.C58.N45 |
CCCNC(=O)C(O)(c1ccccc1)c1ccccc1 | 52898 | [C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | C2(=O)C45O.c14ccccc1.c15ccccc1.CCC3.N23 |
Cc1ccc(F)c(NS(=O)(=O)c2ccc(F)c(F)c2)c1 | 156067 | [C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring1] | S3(=O)(=O)c1ccc(F)c(F)c1.Cc1ccc(F)c4c1.N34 |
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