SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCC1CCC(NC(=O)NCCCc2cn[nH]c2C)CC1 | 1232917 | [C][C][C][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][=N][NH1][C][=Ring1][Branch1][C][C][C][Ring2][Ring1][Ring1] | C17CCC6CC1.c18cn[nH]c1C.C5CC8.C34=O.CC7.N36.N45 |
O=C(NCc1csc(-c2ncccn2)n1)C1CC(=O)N(C2CC2)C1 | 1916653 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=C][S][C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][O][C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2] | C15CC(=O)N7C1.c16csc8n1.c18ncccn1.O=C35.C17CC1.N34.C46 |
Cc1csc(SCC(=O)Nc2ccccc2C#N)n1 | 75260 | [C][C][=C][S][C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][=N][Ring2][Ring1][C] | c15ccccc1C#N.Cc1csc6n1.C4C3=O.S46.N35 |
COc1ccc(N2CCN(CC(=O)NCc3cccnc3)C2=O)cc1 | 685864 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][C][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][S][=O][C][=C][Ring2][Ring1][#Branch1] | c15ccc9cc1.N19CCN7C1=O.c18cccnc1.C7C4=O.CO5.N46.C68 |
COc1ccc(-c2cc3cccnc3n2CC(=O)N2CCCC2)cc1 | 1785366 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1] | c17cc2cccnc2n16.c15ccc7cc1.N14CCCC1.C6C4=O.CO5 |
Cc1ccc(Cn2cc(C#N)c(=O)c3cc(F)c(F)cc32)cc1 | 1281442 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][N][C][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][Ring1][#C][C][=C][Ring2][Ring1][=Branch1] | n14cc(C#N)c(=O)c2cc(F)c(F)cc21.Cc1ccc5cc1.C45 |
Cc1ccc2c(c1)OCC(=O)N2CC(=O)Nc1cc(C)on1 | 725994 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1] | Cc1ccc2c(c1)OCC(=O)N2CC3=O.c14cc(C)on1.N34 |
O=S1(=O)N=C(NCCOCCO)Nc2ccc(F)cc21 | 843038 | [O][=S][=Branch1][C][=O][N][=C][Branch1][Branch2][N][C][C][O][C][C][O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring1] | O=S1(=O)N=C(N5)Nc2ccc(F)cc21.C5C3.C4CO.O34 |
CCCCn1nnnc1Cn1nc2c(cc1=O)CCCC2 | 1868348 | [C][C][C][C][N][N][=N][N][=C][Ring1][Branch1][C][N][N][=C][C][=Branch1][=Branch1][=C][C][Ring1][=Branch1][=O][C][C][C][C][Ring1][=Branch2] | n14nc2c(cc1=O)CCCC2.n13nnnc15.CCCC3.C45 |
Cc1cc(C)n(CC(=O)Nc2ccc(C#N)cc2)c(=O)n1 | 316694 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][=Ring2][Ring1][Ring2] | Cc1cc(C)n5c(=O)n1.c14ccc(C#N)cc1.C5C3=O.N34 |
CC1CCC(NC(=O)CN2CCN(CC3=CCCOC3)CC2)CC1 | 1920747 | [C][C][C][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][#Branch2][C][C][=C][C][C][O][C][Ring1][=Branch1][C][C][Ring1][=N][C][C][Ring2][Ring1][#Branch1] | CC1CCC7CC1.N15CCN6CC1.C6C1=CCCOC1.C4(=O)C5.N47 |
CC(C)(C)OC(=O)N1CCC(NC(F)(F)F)C1 | 1745804 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][N][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2] | N13CCC5C1.N5C(F)(F)F.CC4(C)C.C23=O.O24 |
COC(=O)C=C(C)c1ccc(OC)c(-c2ccccn2)c1 | 1723493 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=C] | C=5(C)c1ccc4c6c1.c16ccccn1.C3(=O)C=5.CO3.O4C |
COC(=O)c1ccc(N)c(OCCC(=O)N2CCCCC2)c1 | 471899 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][Branch1][S][O][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][C] | c17ccc(N)c6c1.N14CCCCC1.C5CC4=O.C37=O.CO3.O56 |
COc1cccc(NC(=O)Nc2cnn(CCO)c2)c1 | 1835340 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][Ring2][C][C][O][C][=Ring1][Branch2][=C][Ring2][Ring1][C] | c15cccc6c1.c17cnn8c1.C34=O.C8CO.CO5.N36.N47 |
Cc1csc2nc(COC(=O)CCc3ccccc3)cc(=O)n12 | 113536 | [C][C][=C][S][C][=N][C][Branch1][P][C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1] | Cc1csc2nc6cc(=O)n12.c17ccccc1.C4(=O)CC7.C56.O45 |
Cc1nc(C(=O)NCc2ccccc2Cl)cs1 | 683499 | [C][C][=N][C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][S][Ring1][S] | c16ccccc1Cl.Cc1nc5cs1.C35=O.N34.C46 |
COc1ccccc1CN(C)C(=O)Cn1c(=O)oc2cccnc21 | 1280287 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#Branch2] | n16c(=O)oc2cccnc21.c14ccccc17.C3(=O)C6.N35C.CO4.C57 |
CCc1noc(CC)c1CC(=O)NCc1cccc(C)n1 | 1296381 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1] | c14noc5c17.c16cccc(C)n1.C7C2=O.CC4.C5C.N23.C36 |
Cc1ccc(N2CNC(=O)c3c(C)cc(C)nc32)cc1 | 6053 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][N][=C][Ring1][Branch2][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | N14CNC(=O)c2c(C)cc(C)nc21.Cc1ccc4cc1 |
COCC(=O)N1CCCC2(CC(OCc3ccncc3)CO2)C1 | 1500472 | [C][O][C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Ring1][C][C][Branch1][O][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][O][Ring1][=N][C][Ring2][Ring1][C] | N14CCCC2(CC7CO2)C1.c18ccncc1.C5C4=O.CO5.O67.C68 |
CC(C)(CNC(=O)CSc1ncccc1Cl)N1CCOCC1 | 986935 | [C][C][Branch1][C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][O][C][C][Ring1][=Branch1] | c16ncccc1Cl.N13CCOCC1.CC3(C)C4.C2(=O)C5.N24.S56 |
NC(=O)N1CCCC(C(=O)NCc2nncn2-c2ccccc2)C1 | 570637 | [N][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1] | N13CCCC6C1.c17nncn18.c18ccccc1.NC3=O.C46=O.N45.C57 |
CN(Cc1cccs1)C(=O)c1ccc2ccccc2c1 | 119967 | [C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c15ccc2ccccc2c1.c16cccs1.CN34.C35=O.C46 |
C#Cc1cccc(NC(=O)CN(C)S(=O)(=O)Cc2ccccc2)c1 | 768112 | [C][#C][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | C#Cc1cccc6c1.c17ccccc1.S5(=O)(=O)C7.C3(=O)C4.N45C.N36 |
Cc1cc(NC(=O)c2cccc(F)c2F)nn1C | 432716 | [C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][=N][N][Ring1][S][C] | c15cccc(F)c1F.Cc1cc4nn1C.C35=O.N34 |
CCCCCc1ccc(NC(=O)c2ccc(=O)n(C)n2)cc1 | 579793 | [C][C][C][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][N][=Ring1][Branch2][C][=C][Ring1][P] | c15ccc(=O)n(C)n1.c16ccc4cc1.CCCCC6.C35=O.N34 |
Cc1cc(C)n2nc(SCC(O)COCc3ccccc3)nc2n1 | 833288 | [C][C][C][=C][Branch1][C][C][N][N][=C][Branch2][Ring1][C][S][C][C][Branch1][C][O][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][C][N][=Ring2][Ring1][#Branch1] | Cc1cc(C)n2nc8nc2n1.c17ccccc1.C6C(O)C4.S68.O45.C57 |
CCC(C)(O)CNC(=O)Nc1ccc(F)cc1F | 803786 | [C][C][C][Branch1][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c15ccc(F)cc1F.CCC(C)(O)C4.C23=O.N24.N35 |
Cc1ccc(OCC(=O)NCCC(=O)Nc2ccc(C)cn2)cc1 | 803908 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc6cc1.c18ccc(C)cn1.C7CC4=O.C5C3=O.O56.N37.N48 |
CCN1C(=O)C(O)(CC(=O)c2ccccc2Cl)c2ccccc21 | 43468 | [C][C][N][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][#C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | CCN1C(=O)C(O)(CC3=O)c2ccccc21.c13ccccc1Cl |
O=C1CN(c2nc(-c3ccncc3)nc3ccccc23)CCN1 | 644423 | [O][=C][C][N][Branch2][Ring1][=Branch2][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1][C][C][N][Ring2][Ring1][=Branch1] | c14nc5nc2ccccc12.O=C1CN4CCN1.c15ccncc1 |
CCOc1ccc(C2CC(NC(C)=O)CC(CC)O2)cc1Cl | 879810 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][Branch1][Ring1][C][C][O][Ring1][N][C][=C][Ring2][Ring1][C][Cl] | c15ccc8cc1Cl.C18CC6CC7O1.C3(C)=O.CC4.O45.N36.C7C |
COC(=O)C1CCN(C(=O)C(C)C2CC2)c2ccccc21 | 1319020 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P] | C3(=O)C1CCN4c2ccccc21.C4(=O)C5C.C15CC1.CO3 |
COc1cccc(CNC(=O)Nc2cn[nH]c2)c1OC | 667143 | [C][O][C][=C][C][=C][C][Branch1][#C][C][N][C][=Branch1][C][=O][N][C][C][=N][NH1][C][=Ring1][Branch1][=C][Ring1][S][O][C] | c15cccc9c16.c18cn[nH]c1.C34=O.CO5.C79.N37.N48.O6C |
CCNC(=O)C1CC=CCC1c1nc2ccccc2s1 | 656654 | [C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c16nc2ccccc2s1.C15CC=CCC16.C35=O.CC4.N34 |
NC(=O)CC1CCN(C(=O)NCCOc2ccc3c(c2)CCC3)CC1 | 771555 | [N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1] | c17ccc2c(c1)CCC2.C19CCN4CC1.NC(=O)C9.C45=O.C8C6.N58.O67 |
CCOC(=O)NCCC(=O)NC(C)(C)c1ccccc1 | 679910 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18ccccc1.C6CC4=O.C78(C)C.C23=O.CC5.O25.N36.N47 |
O=C(NC1(C(=O)N2CCCC2)CCCC1)c1cncc2cnccc12 | 1168023 | [O][=C][Branch2][Ring1][=Branch1][N][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][C][C][Ring1][N][C][=C][N][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c17cncc2cnccc12.C156CCCC1.N14CCCC1.O=C37.C46=O.N35 |
CCc1cnccc1CNC(=O)c1ccc(SC(F)F)cc1 | 1485321 | [C][C][C][=C][N][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][S][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c15cnccc16.c14ccc7cc1.S7C(F)F.C24=O.CC5.C36.N23 |
COC(=O)c1sc2c(cnc3c(C)cccc32)c1N | 1011091 | [C][O][C][=Branch1][C][=O][C][S][C][=C][Branch1][S][C][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][Ring1][O][C][=Ring1][=C][N] | c15sc2c(cnc3c(C)cccc32)c1N.C45=O.CO4 |
CCCS(=O)(=O)N(C)CC(=O)Nc1ccccc1CC | 1658569 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C] | c15ccccc16.CCCS4(=O)=O.C3C2=O.N34C.N25.C6C |
CCOC(=O)C(C)Nc1ccc(C)c(N2CCCS2(=O)=O)c1 | 1155422 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=C][C][=C][Branch1][C][C][C][Branch1][N][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][=C][Ring1][=C] | c16ccc(C)c7c1.N17CCCS1(=O)=O.C3(=O)C5C.CC4.O34.N56 |
CC(C)c1csc(NC(=O)c2cccc3c2OCC(=O)N3)n1 | 1705634 | [C][C][Branch1][C][C][C][=C][S][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Ring1][#Branch1][=N][Ring2][Ring1][Ring1] | c16cccc2c1OCC(=O)N2.c17csc5n1.CC7C.C46=O.N45 |
CC1CCCCN1C(=O)Cn1nnc2ccccc2c1=O | 43565 | [C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] | n14nnc2ccccc2c1=O.CC1CCCCN13.C3(=O)C4 |
COc1ncnc2c1CCN(C(=O)c1ccccn1)CC2 | 1492667 | [C][O][C][=N][C][=N][C][=C][Ring1][=Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][#C] | c14ncnc2c1CCN3CC2.c15ccccn1.C35=O.CO4 |
CN(C(=O)CCNC(=O)c1cccs1)c1cccc2ncccc12 | 1358596 | [C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c16cccc2ncccc12.C3(=O)CC5.c17cccs1.CN36.C47=O.N45 |
CCCN(C)S(=O)(=O)c1ccc2oc(=O)ccc2c1 | 696405 | [C][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][O][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=C][Ring1][O] | S4(=O)(=O)c1ccc2oc(=O)ccc2c1.CCC3.N34C |
CC(=O)Nc1ccc(NC(=O)N(C)CC2CC2)cc1 | 630629 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][Ring1][Ring1][C][=C][Ring1][#C] | c17ccc8cc1.CC3=O.C45=O.N56C.C19CC1.N37.N48.C69 |
Cc1ccc2nc(C)c(C)c(C(=O)NCCc3cn[nH]c3)c2c1 | 1454284 | [C][C][=C][C][=C][N][=C][Branch1][C][C][C][Branch1][C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][=N][NH1][C][=Ring1][Branch1][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc2nc(C)c(C)c6c2c1.c17cn[nH]c1.C46=O.C5C7.N45 |
Cc1ccc(OCCN2C(=O)COc3ccc(N)nc32)cc1 | 1126563 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][N][N][=C][Ring1][#Branch1][Ring1][N][C][=C][Ring2][Ring1][Branch1] | C4CN1C(=O)COc2ccc(N)nc21.Cc1ccc5cc1.O45 |
Cc1csc(C(C#N)C(=O)CSc2ccccc2Cl)n1 | 160662 | [C][C][=C][S][C][Branch2][Ring1][Branch1][C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring2][Ring1][Ring1] | C4(C#N)C(=O)C3.c15ccccc1Cl.Cc1csc4n1.S35 |
CCC(CO)N1CCN(C(=O)Nc2cccc(C(C)=O)c2)CC1 | 1022450 | [C][C][C][Branch1][Ring1][C][O][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][=Branch2][C][C][Ring2][Ring1][C] | N15CCN3CC1.c16cccc7c1.CCC5CO.C34=O.C7(C)=O.N46 |
O=C1CCC(C(=O)Nc2cnn(-c3ccccc3Cl)c2)N1 | 956998 | [O][=C][C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][N][N][Ring2][Ring1][Ring2] | c17ccccc1Cl.O=C1CCC6N1.c15cnn7c1.C46=O.N45 |
C=CCCC(=O)Nc1ccc(C)c(S(N)(=O)=O)c1 | 747273 | [C][=C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][O] | c13ccc(C)c(S(N)(=O)=O)c1.C=CCCC2=O.N23 |
COCC(C)NC(=O)C1CCCN(C(=O)COc2ccccc2)C1 | 1890997 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S] | C19CCCN4C1.c17ccccc1.C5C8C.C4(=O)C6.C39=O.CO5.N38.O67 |
O=C(NCCNC(=O)c1ccccc1Cl)c1nc(C2CC2)no1 | 344598 | [O][=C][Branch2][Ring1][C][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2] | c18ccccc1Cl.c17nc9no1.O=C37.C5C6.C48=O.C19CC1.N35.N46 |
Cc1nc2c(C(=O)Nc3cnc4n3CCCC4)cccc2[nH]1 | 918343 | [C][C][=N][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][N][=C][N][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][C][NH1][Ring2][Ring1][Branch1] | Cc1nc2c7cccc2[nH]1.c16cnc2n1CCCC2.C57=O.N56 |
CCOc1cc(C(=O)OCC2CCCCO2)ccc1OC | 961544 | [C][C][O][C][=C][C][Branch1][#C][C][=Branch1][C][=O][O][C][C][C][C][C][C][O][Ring1][=Branch1][=C][C][=C][Ring1][S][O][C] | c16cc8ccc17.C19CCCCO1.C38=O.CC4.O46.O35.C59.O7C |
CCCOCc1ccccc1CNC(=O)c1ccc(=O)n(C)n1 | 621336 | [C][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][N][=Ring1][Branch2] | c16ccc(=O)n(C)n1.c17ccccc18.CCC3.C26=O.O34.C47.C58.N25 |
CC(NC(=O)NCC1CN2CCCCC2CO1)c1ccco1 | 1390781 | [C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][O][Ring1][#Branch2][C][=C][C][=C][O][Ring1][Branch1] | C17CN2CCCCC2CO1.c18ccco1.CC58.C34=O.N35.N46.C67 |
CC(=O)N1CCN(C(=O)c2ccc3c(c2)OCCO3)CC1 | 283705 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][Ring2][Ring1][C] | c16ccc2c(c1)OCCO2.N14CCN5CC1.CC4=O.C56=O |
COC(=O)C(C)(C)NC(=O)c1cccnc1SC | 1624894 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][S][C] | c15cccnc16.C2(=O)C4(C)C.C35=O.CO2.N34.S6C |
CCc1nc(COC(=O)CN(C)C(=O)c2cccs2)cs1 | 1058569 | [C][C][C][=N][C][Branch2][Ring1][#Branch1][C][O][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][S][Ring2][Ring1][Ring1] | c18nc9cs1.c17cccs1.C3(=O)C6.N46C.C47=O.CC8.C59.O35 |
COC(=O)c1cc2c(=O)n(CC3CCCO3)ccc2nc1C | 510368 | [C][O][C][=Branch1][C][=O][C][=C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][=C][C][=Ring1][=N][N][=C][Ring1][P][C] | c15cc2c(=O)n6ccc2nc1C.C17CCCO1.C45=O.CO4.C67 |
N#Cc1ccc(SCCC(=O)Nc2nc(CC(N)=O)cs2)cc1 | 931206 | [N][#C][C][=C][C][=C][Branch2][Ring1][Branch2][S][C][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][=C][S][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1] | N#Cc1ccc7cc1.c15nc6cs1.C4CC3=O.C6C(N)=O.S47.N35 |
COCCCC(=O)Nc1ncc(Cc2ccc(C#N)cc2)s1 | 1561446 | [C][O][C][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][S][Ring1][=C] | c17ccc(C#N)cc1.C4CCC3=O.c15ncc6s1.CO4.N35.C67 |
O=C(C1C2CCCC21)N1CCC(OCc2ccc(F)cc2)CC1 | 1422802 | [O][=C][Branch1][O][C][C][C][C][C][C][Ring1][Branch1][Ring1][=Branch1][N][C][C][C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C] | N13CCC5CC1.c17ccc(F)cc1.C16C2CCCC12.O=C36.O45.C47 |
COc1ccccc1CNC(=O)c1cncc(Br)c1 | 80177 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c13ccccc16.c15cncc(Br)c1.C25=O.CO3.C46.N24 |
CCOC(=O)c1nc(CN2CCOc3ccccc32)cs1 | 650349 | [C][C][O][C][=Branch1][C][=O][C][=N][C][Branch1][S][C][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][S][Ring1][S] | N16CCOc2ccccc21.c17nc8cs1.C47=O.CC5.O45.C68 |
CCC(=O)Nc1ccc(Cl)c(NC(=O)NCC(C)C)c1 | 653503 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=N][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][=C][Ring1][#C] | c16ccc(Cl)c7c1.CCC2=O.C5C(C)C.C34=O.N26.N37.N45 |
Cc1ccc(S(C)(=O)=O)cc1NCC1CCCCC1 | 484983 | [C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][N][C][C][C][C][C][C][C][Ring1][=Branch1] | Cc1ccc(S(C)(=O)=O)cc13.C14CCCCC1.N23.C24 |
CC(C(=O)NCC1CCCO1)n1cc(Br)cn1 | 398843 | [C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1] | n14cc(Br)cn1.CC4C2=O.C15CCCO1.N23.C35 |
CCOc1ccc(NC(=O)c2cccnc2OCC(F)F)cc1 | 1733157 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][F][C][=C][Ring2][Ring1][Ring2] | c17ccc8cc1.c19cccnc16.C5C(F)F.C39=O.CC4.O47.N38.O56 |
Cc1ccc(CC(=O)OCC(=O)c2ccc[nH]2)cc1C | 71406 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][C][=C][Ring2][Ring1][C][C] | Cc1ccc6cc1C.c15ccc[nH]1.C6C3=O.C4C5=O.O34 |
NCC(=O)OCCc1ccc2c(c1)OCCCO2 | 1156013 | [N][C][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2] | c15ccc2c(c1)OCCCO2.NCC3=O.C4C5.O34 |
CCCCCc1nnc(NC(=O)N2CCC(C(N)=O)C2)s1 | 636621 | [C][C][C][C][C][C][=N][N][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][Branch2][S][Ring1][S] | c17nnc5s1.N14CCC6C1.CCCCC7.C34=O.C6(N)=O.N35 |
Nc1ccc2ncn(-c3ccccc3O)c(=O)c2c1 | 218038 | [N][C][=C][C][=C][N][=C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][Ring1][=C][=C][Ring2][Ring1][C] | Nc1ccc2ncn4c(=O)c2c1.c14ccccc1O |
CC(=O)c1cccc(NC(=O)Cn2cc3c(n2)CCC(C)C3)c1 | 1772587 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][C][=C][C][=Branch1][Ring2][=N][Ring1][Branch1][C][C][C][Branch1][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][Ring2] | n17cc2c(n1)CCC(C)C2.c16cccc5c1.C4(=O)C7.CC6=O.N45 |
CC1CN(C(=O)C(C)Sc2ccccc2)CC(C)O1 | 420795 | [C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][C] | CC1CN3CC(C)O1.c15ccccc1.C3(=O)C4C.S45 |
Cn1ccnc1SCc1nc(-c2ccc3c(c2)OCO3)no1 | 931882 | [C][N][C][=C][N][=C][Ring1][Branch1][S][C][C][=N][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][O][Ring1][=C] | c17ccc2c(c1)OCO2.Cn1ccnc16.c15nc7no1.S46.C45 |
O=C1Cc2cc(C(O)Cc3ccccc3)ccc2N1 | 522434 | [O][=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][Ring2][Ring1][C] | O=C1Cc2cc4ccc2N1.c15ccccc1.C4(O)C5 |
CN(C(=O)CN1CCc2cc(Br)ccc21)C(C)(C)C#N | 681022 | [C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][Branch1][C][C][Branch1][C][C][C][#N] | N14CCc2cc(Br)ccc21.C5(C)(C)C#N.C3(=O)C4.CN35 |
CCCCc1nnc(NC(=O)C2CC2c2ccco2)s1 | 687008 | [C][C][C][C][C][=N][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][O][Ring1][Branch1][S][Ring1][S] | c16nnc4s1.c17ccco1.CCCC6.C15CC17.C35=O.N34 |
Cc1ccc(C(=O)Nc2cccc(Cl)c2F)cn1 | 360926 | [C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][C][=N][Ring1][P] | c14cccc(Cl)c1F.Cc1ccc5cn1.C35=O.N34 |
COc1cc2cc(C#N)nc(CC(C)C)c2cc1OC | 1150712 | [C][O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=C][Ring1][N][C][=C][Ring1][S][O][C] | c13cc2cc(C#N)nc5c2cc14.C5C(C)C.CO3.O4C |
CCc1ccsc1C(=O)Nc1ccc2[nH]nc(C(=O)OC)c2c1 | 739288 | [C][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][N][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch2][=C][Ring1][=N] | c15ccc2[nH]nc7c2c1.c18ccsc16.C46=O.C37=O.CC8.N45.O3C |
NC(=O)C1(CNC(=O)c2ccsc2)CCOCC1 | 732750 | [N][C][=Branch1][C][=O][C][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][C][O][C][C][Ring1][#C] | C157CCOCC1.c16ccsc1.NC5=O.C36=O.C47.N34 |
CCOc1ccc(CN(C)C(=O)C2CCN(C(=O)C3CC3)CC2)cc1 | 607702 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | c17ccc%11cc1.C19CCN5CC1.N48C.C49=O.C5%10=O.C1%10CC1.CC6.O67.C8%11 |
CCC(NS(=O)(=O)c1ccc(Cl)cc1C#N)C(=O)OC | 1382366 | [C][C][C][Branch2][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][#N][C][=Branch1][C][=O][O][C] | S4(=O)(=O)c1ccc(Cl)cc1C#N.CCC3C2=O.N34.O2C |
Cc1cccc(-c2nc(CC(=O)N(C)C)cs2)c1 | 347871 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=N][C][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][S][Ring1][O][=C][Ring1][P] | Cc1cccc5c1.c15nc4cs1.C4C3=O.N3(C)C |
O=C(NCCCN1CCCCCC1=O)c1cnoc1-c1ccccc1 | 1482215 | [O][=C][Branch1][#C][N][C][C][C][N][C][C][C][C][C][C][Ring1][#Branch1][=O][C][C][=N][O][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | N15CCCCCC1=O.c14cnoc16.c16ccccc1.C3CC5.O=C24.N23 |
O=c1[nH]ncc(NCCOc2ccc(Cl)cc2)c1Cl | 527615 | [O][=C][NH1][N][=C][C][Branch1][S][N][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring1][P][Cl] | O=c1[nH]ncc6c1Cl.c14ccc(Cl)cc1.C5C3.N56.O34 |
CCCn1ncc(-c2ccc(OC)c(F)c2)c(CC#N)c1=O | 1143390 | [C][C][C][N][N][=C][C][Branch1][S][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][F][=C][Ring1][=Branch2][=C][Branch1][Ring2][C][C][#N][C][Ring2][Ring1][C][=O] | n14ncc6c5c1=O.c16ccc3c(F)c1.CCC4.C5C#N.O3C |
C=CCNC(=O)Cn1cnc2sc3c(c2c1=O)CCC3 | 361047 | [C][=C][C][N][C][=Branch1][C][=O][C][N][C][=N][C][S][C][=C][Branch1][Branch2][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][C][C][C][Ring1][Branch2] | n16cnc2sc3c(c2c1=O)CCC3.C4(=O)C6.C=CC5.N45 |
CC(=O)NCCCNC(=O)Nc1c(C)cccc1C | 583505 | [C][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C] | c17c(C)cccc1C.C5CC6.CC2=O.C34=O.N25.N36.N47 |
COc1ccc2oc(C(=O)NC(C)c3ccccc3)nc2c1 | 1099207 | [C][O][C][=C][C][=C][O][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring1][S][=C][Ring2][Ring1][Ring2] | c15ccc2oc7nc2c1.c18ccccc1.C47=O.C68C.CO5.N46 |
Oc1ccc2c(c1)OCC2NCCc1cccs1 | 320566 | [O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][Ring1][=Branch1][N][C][C][C][=C][C][=C][S][Ring1][Branch1] | Oc1ccc2c(c1)OCC2N3.c14cccs1.C3C4 |
Cc1cc(NC(=O)NC(c2ccccc2)C(F)(F)F)n(C)n1 | 894222 | [C][C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][Branch1][C][C][N][=Ring2][Ring1][Branch1] | Cc1cc6n(C)n1.C57C(F)(F)F.c17ccccc1.C34=O.N36.N45 |
C#CCN1CCN(CCOc2ccc3ccccc3c2)CC1 | 1367672 | [C][#C][C][N][C][C][N][Branch2][Ring1][C][C][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1] | c15ccc2ccccc2c1.N16CCN7CC1.C#CC6.C7C4.O45 |
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