SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC(C(=O)Nc1nccs1)N(C)Cc1cccs1 | 1647428 | [C][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][N][Branch1][C][C][C][C][=C][C][=C][S][Ring1][Branch1] | CC3C2=O.c15nccs1.c16cccs1.N34C.N25.C46 |
Cc1cc(C(=O)Nc2cccn(Cc3ccc(F)cc3)c2=O)no1 | 1338992 | [C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=C][=O][=N][O][Ring2][Ring1][#Branch1] | c15cccn7c1=O.c18ccc(F)cc1.Cc1cc6no1.C46=O.N45.C78 |
Cn1cnc2cc(OS(=O)(=O)c3ccc(Cl)cc3)ccc21 | 968327 | [C][N][C][=N][C][=C][C][Branch2][Ring1][Ring2][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][P][Ring2][Ring1][Ring2] | O4S(=O)(=O)c1ccc(Cl)cc1.Cn1cnc2cc4ccc21 |
C=CCNC(=O)c1csc(-c2ccc(OCC)cc2F)n1 | 1642910 | [C][=C][C][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][#C][C][=C][C][=C][Branch1][Ring2][O][C][C][C][=C][Ring1][=Branch2][F][=N][Ring1][#C] | c18ccc5cc1F.c17csc8n1.C=CC6.C37=O.N36.O45.C4C |
CCc1nc2c(cnn2C)c(=O)n1-c1ccc(C)cc1 | 49454 | [C][C][C][=N][C][=C][Branch1][#Branch1][C][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c13nc2c(cnn2C)c(=O)n14.c14ccc(C)cc1.CC3 |
CC(=O)N1c2ccccc2CC1C(=O)N1CCCC(C(F)(F)F)C1 | 941672 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2] | N13c2ccccc2CC15.N14CCCC6C1.C6(F)(F)F.CC3=O.C45=O |
CCOc1ccc(Cc2noc(CC#N)n2)cc1OCC | 1054618 | [C][C][O][C][=C][C][=C][Branch1][=C][C][C][=N][O][C][Branch1][Ring2][C][C][#N][=N][Ring1][Branch2][C][=C][Ring1][#C][O][C][C] | c15ccc9cc16.c17noc8n1.C8C#N.CC3.O35.C79.O46.C4C |
C=CCN(C(=O)c1cc(OC)ccn1)C1CCCC1 | 1456498 | [C][=C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][C][=N][Ring1][Branch2][C][C][C][C][C][Ring1][Branch1] | c16cc3ccn1.C15CCCC1.C=CC4.N245.C26=O.O3C |
O=C(NCc1cccs1)N1C2CCC1COC2 | 1082138 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C][C][C][Ring1][Branch1][C][O][C][Ring1][#Branch1] | N14C2CCC1COC2.c16cccs1.O=C34.N35.C56 |
CCC(NC(=O)c1ccc(-n2ccnn2)cc1)c1c(C)nn(C)c1C | 1355453 | [C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C] | c16c(C)nn(C)c1C.c15ccc7cc1.n17ccnn1.CCC46.C35=O.N34 |
Cc1nc(-n2cccc2)sc1C(=O)Nc1nc2c(s1)CCC2 | 833534 | [C][C][N][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][S][C][=Ring1][#Branch2][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Ring1][=Branch1] | c14nc2c(s1)CCC2.Cc1nc6sc15.n16cccc1.C35=O.N34 |
CCCOCC(=O)N1CCCC(N2CCN(c3ccccc3)CC2)C1 | 1007786 | [C][C][C][O][C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][Ring2][Ring1][C] | N14CCCC8C1.N18CCN7CC1.c17ccccc1.C6C4=O.CCC5.O56 |
CNc1nc(N2CCC3(CC2)Nc2ccccc2NC3=O)ncc1F | 1897417 | [C][N][C][=N][C][Branch2][Ring1][=Branch2][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][N][=O][=N][C][=C][Ring2][Ring1][=Branch1][F] | N15CCC2(CC1)Nc1ccccc1NC2=O.c14nc5ncc1F.CN4 |
CCc1nc(COC(=O)C2(c3ccccc3)CC2)cs1 | 1056627 | [C][C][C][=N][C][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][=C][S][Ring2][Ring1][C] | c17nc8cs1.c19ccccc1.C169CC1.C46=O.CC7.C58.O45 |
O=C(Cn1cnc2ccc(F)cc2c1=O)Nc1ccccn1 | 1649623 | [O][=C][Branch2][Ring1][Ring2][C][N][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][O][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1] | n15cnc2ccc(F)cc2c1=O.c14ccccn1.O=C3C5.N34 |
Cc1ccc(-c2csc(NC(=O)C3CC(=O)N(C)C3)n2)cc1 | 1192040 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][=C][S][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][=N][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | Cc1ccc7cc1.C16CC(=O)N(C)C1.c17csc5n1.C46=O.N45 |
O=C(Nc1ccccc1O)c1cc(F)ccc1-n1cnnn1 | 226788 | [O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=N][N][=N][Ring1][Branch1] | c14cc(F)ccc15.c13ccccc1O.n15cnnn1.O=C24.N23 |
COc1ccc(OC)c(C(O)c2ccccc2OC)c1 | 522311 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][#C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring2][Ring1][C] | c13ccc4c6c1.c17ccccc15.C67O.CO3.O4C.O5C |
Cc1cccn2cc(COc3ccccc3C(=O)NCCO)nc12 | 1539370 | [C][C][=C][C][=C][N][C][=C][Branch2][Ring1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][N][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1] | Cc1cccn2cc9nc12.c16ccccc18.C48=O.C7CO.C59.O56.N47 |
Cc1ccc(=O)n(CC(=O)NC(C)c2ccc(C)c(F)c2)n1 | 1306862 | [C][C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][N][=Ring2][Ring1][Branch1] | Cc1ccc(=O)n5n1.c16ccc(C)c(F)c1.C5C3=O.C46C.N34 |
Fc1ccc(-c2nccn2Cc2ccccn2)c(Cl)c1 | 881578 | [F][C][=C][C][=C][Branch1][P][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring1] | Fc1ccc5c(Cl)c1.c15nccn13.c14ccccn1.C34 |
O=C(Cc1cccc(C(F)(F)F)c1)NC1CCC(O)CC1 | 1613828 | [O][=C][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1] | c14cccc5c1.C13CCC(O)CC1.O=C2C4.C5(F)(F)F.N23 |
Cc1c(NC(C)C(C)C)cccc1C(=O)NCCc1nncn1C | 1107737 | [C][C][=C][Branch1][O][N][C][Branch1][C][C][C][Branch1][C][C][C][C][=C][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][C][C][=N][N][=C][N][Ring1][Branch1][C] | Cc1c5cccc16.c17nncn1C.C3(C)C(C)C.C26=O.C4C7.N35.N24 |
Cc1cnn(C2CCCN(C(=O)C3CCC(C(N)=O)CC3)C2)c1 | 935479 | [C][C][C][=N][N][Branch2][Ring1][#C][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][C][Ring1][P][C][=Ring2][Ring1][=Branch1] | C17CCCN4C1.C15CCC6CC1.Cc1cnn7c1.C45=O.C6(N)=O |
Cc1cc(Cl)ccc1NC(=O)c1cncc(N)c1C | 1118209 | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C] | Cc1cc(Cl)ccc13.c14cncc(N)c1C.C24=O.N23 |
CC1CCCC1NC(=O)NCCc1c[nH]c2ccc(F)cc12 | 1206785 | [C][C][C][C][C][C][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch2][Ring1][#Branch1] | c17c[nH]c2ccc(F)cc12.CC1CCCC16.C34=O.C5C7.N36.N45 |
CC(NC(=O)NCc1cccc(COC(C)(C)C)c1)c1ccncc1 | 1689422 | [C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][O][C][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][N][C][=C][C][=N][C][=C][Ring1][=Branch1] | c19cccc%10c1.c18ccncc1.C5(C)(C)C.CC68.C23=O.N26.N37.C79.C4%10.O45 |
CCCn1cnnc1CN(C)C(=O)CN1C(=O)COc2cccnc21 | 1472698 | [C][C][C][N][C][=N][N][=C][Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][O] | C3(=O)CN1C(=O)COc2cccnc21.n15cnnc16.CCC5.N34C.C46 |
Cc1ccc(CNC(=O)c2ccc(=O)n(C)n2)c(OC2CCCC2)c1 | 1904463 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][N][=Ring1][Branch2][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][Branch2] | Cc1ccc8c5c1.c17ccc(=O)n(C)n1.C14CCCC1.C37=O.C68.N36.O45 |
Cn1[nH]c(=O)nc1SCc1ccc(C(N)=O)cc1 | 1806825 | [C][N][NH1][C][=Branch1][C][=O][N][=C][Ring1][=Branch1][S][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2] | Cn1[nH]c(=O)nc15.c14ccc3cc1.C3(N)=O.S25.C24 |
COc1cc(C)ccc1S(=O)(=O)n1ccnc1 | 204101 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][N][=C][Ring1][Branch1] | c12cc(C)ccc1S(=O)(=O)n1ccnc1.CO2 |
CC(O)CC1CCCN1C(=O)c1cncc(F)c1 | 1749226 | [C][C][Branch1][C][O][C][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c13cncc(F)c1.C14CCCN12.CC(O)C4.C23=O |
Cc1ccc(C(C)NC(=O)N2CCOC(C(N)=O)C2)cc1F | 1315308 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][O][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2][F] | Cc1ccc7cc1F.N14CCOC6C1.C57C.C34=O.C6(N)=O.N35 |
COC1CCN(C(=O)NCc2cccc(F)c2)C1Cc1ccncc1 | 1494779 | [C][O][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][S][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | C15CCN3C17.c18cccc(F)c1.c19ccncc1.C34=O.CO5.N46.C68.C79 |
CCCCNC(=O)C1CCN(C(=O)CCc2ccccc2O)CC1 | 863135 | [C][C][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][P] | C16CCN4CC1.c17ccccc1O.C4(=O)CC7.CCCC5.C36=O.N35 |
COC(=O)N(C)CC(=O)NCCNC(=O)c1cccs1 | 618511 | [C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | c19cccs1.C6C4=O.C23=O.N36C.C7C8.C59=O.CO2.N47.N58 |
CCCNC(=O)C1CN(Cc2ccc(OC)cc2)c2ccccc2O1 | 1931513 | [C][C][C][N][C][=Branch1][C][=O][C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][Ring1] | C17CN6c2ccccc2O1.c18ccc4cc1.CCC5.C37=O.N35.C68.O4C |
NC(=O)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 | 169269 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | c15ccc(S3(=O)=O)cc1.c14cccc6c1.C6(F)(F)F.NC5=O.N34 |
Cn1ccnc1CN(Cc1cc2c(cc1Cl)OCO2)C1CC1 | 884377 | [C][N][C][=C][N][=C][Ring1][Branch1][C][N][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][O][C][O][Ring1][Branch2][C][C][C][Ring1][Ring1] | c17cc2c(cc1Cl)OCO2.Cn1ccnc16.N345.C15CC1.C36.C47 |
CSc1ccccc1C(=O)Nc1ccc(C)c(N2CCCC2=O)c1 | 1817222 | [C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][=N] | c14ccc(C)c6c1.c17ccccc15.N16CCCC1=O.C35=O.CS7.N34 |
COc1ccc(F)c(NCc2csc(N(C(C)=O)C3CC3)n2)c1 | 1755479 | [C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][=Branch2][N][C][C][=C][S][C][Branch1][=C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][C][Ring1][Ring1][=N][Ring1][N][=C][Ring2][Ring1][Branch1] | c15ccc(F)c8c1.c1%10csc7n1.N479.C4(C)=O.C19CC1.CO5.N68.C6%10 |
CCC1CCC(NC(=O)CCCNC(=O)c2ccco2)CC1 | 1067624 | [C][C][C][C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring2][Ring1][Ring2] | C18CCC6CC1.C3(=O)CCC5.c17ccco1.C47=O.CC8.N36.N45 |
Cc1cccc(OCCNC(=O)c2sc(-c3nc[nH]n3)nc2C)c1 | 893112 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][O][C][C][N][C][=Branch1][C][=O][C][S][C][Branch1][Branch2][C][N][=C][NH1][N][=Ring1][Branch1][=N][C][=Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1] | Cc1cccc6c1.c18sc9nc1C.c19nc[nH]n1.C5C7.C48=O.O56.N47 |
O=C(Nc1ccc(O)cc1)C1CC(=O)N(c2ccccc2Cl)C1 | 1808627 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][=N] | c14ccc(O)cc1.C15CC(=O)N6C1.c16ccccc1Cl.O=C35.N34 |
O=C(Cc1cccc(F)c1)N1CCC(c2onc3c2CCCC3)CC1 | 222085 | [O][=C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][C][Branch1][=C][C][O][N][=C][C][=Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][C][Ring1][#C] | c16onc2c1CCCC2.c15cccc(F)c1.N14CCC6CC1.O=C4C5 |
COC(=O)C1CCCCN1S(=O)(=O)c1ccc(F)cc1C | 574385 | [C][O][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C] | S3(=O)(=O)c1ccc(F)cc1C.C14CCCCN13.C24=O.CO2 |
CCNC(=O)NC(C(=O)N1CCc2ccccc21)C(C)C | 448489 | [C][C][N][C][=Branch1][C][=O][N][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Branch1][C][C][C] | N15CCc2ccccc21.C7(C5=O)C(C)C.C34=O.CC6.N36.N47 |
Cc1noc(Cc2ccccc2NC(=O)Nc2ccc(F)cc2)n1 | 1524283 | [C][C][=N][O][C][Branch2][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][#Branch1] | c18ccccc15.c16ccc(F)cc1.Cc1noc7n1.C34=O.C78.N35.N46 |
O=C1COc2cc(NC(=O)N3CCc4ccccc4C3)ccc2N1 | 1565288 | [O][=C][C][O][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Ring1][N][Ring2][Ring1][#Branch1] | O=C1COc2cc7ccc2N1.N16CCc2ccccc2C1.C56=O.N57 |
CCC(CC)N(C)C(=O)Nc1cnc2c(c1)c(=O)n(C)c(=O)n2C | 1198859 | [C][C][C][Branch1][Ring1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch2][C] | c16cnc2c(c1)c(=O)n(C)c(=O)n2C.CCC5CC.N35C.C34=O.N46 |
CCNC(=O)c1ccc(NC(=O)NCCN2CCOCC2)cc1 | 999215 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c1%10ccc9cc1.N18CCOCC1.C3%10=O.C45=O.C7C8.CC6.N36.N49.N57 |
CCOCc1cccc(NC(=O)c2cnc3ccc(C)cn23)c1 | 1390520 | [C][C][O][C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][Branch1][C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][=C][Ring2][Ring1][Ring1] | c18cnc2ccc(C)cn12.c19cccc7c1.C48=O.CC5.O56.C69.N47 |
CCOC(=O)NCCC(=O)Nc1cccc(C(C)C)c1 | 1059141 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2] | c17cccc8c1.C6CC4=O.C23=O.C8(C)C.CC5.O25.N36.N47 |
Cc1ccc(F)c(NC(=O)C2(C)Oc3ccc(C)cc3NC2=O)c1 | 1822734 | [C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][Ring1][N][=O][=C][Ring2][Ring1][#Branch1] | C16(C)Oc2ccc(C)cc2NC1=O.Cc1ccc(F)c5c1.C46=O.N45 |
NC(=O)c1cccc(Cn2c(=O)oc3cc(Br)ccc32)c1 | 1647170 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Ring1][O][=C][Ring2][Ring1][C] | n15c(=O)oc2cc(Br)ccc21.c14cccc6c1.NC4=O.C56 |
CC(CNC(=O)c1ccnc(OC2CCC2)c1)CC1(C)OCCO1 | 1337371 | [C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O][C][C][Branch1][C][C][O][C][C][O][Ring1][=Branch1] | c17ccnc4c1.C18(C)OCCO1.CC(C6)C8.C15CCC1.C37=O.N36.O45 |
COC(=O)C=C(C)c1cccc(-c2ccncc2)c1 | 1898667 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][N] | C=4(C)c1cccc5c1.c15ccncc1.C3(=O)C=4.CO3 |
Cc1ccc(NC(=O)C#Cc2ccccc2)cc1F | 139426 | [C][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][F] | C3(=O)C#Cc1ccccc1.Cc1ccc4cc1F.N34 |
CCNc1ncccc1-c1nc(-c2ccc(OC)cc2)no1 | 1012553 | [C][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=N][O][Ring1][=N] | c15ncccc16.c17ccc3cc1.c16nc7no1.CC4.N45.O3C |
O=C(CCNC(=O)c1ccc(F)cc1F)Nc1ccccc1F | 357908 | [O][=C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c16ccc(F)cc1F.c15ccccc1F.O=C2CC4.C36=O.N34.N25 |
NC(=O)c1ccc(N2CCCC2c2ccc3c(c2)OCCO3)nc1 | 649696 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][=C][Ring2][Ring1][Branch1] | c16ccc2c(c1)OCCO2.c15ccc4nc1.N14CCCC16.NC5=O |
O=C(COc1ncnc2sccc12)Nc1ccc2c(c1)OCO2 | 1591260 | [O][=C][Branch1][S][C][O][C][=N][C][=N][C][S][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c15ncnc2sccc12.c16ccc2c(c1)OCO2.O=C3C4.O45.N36 |
CCN(CC1CCOC1)C(=O)c1sc(-c2ncccn2)nc1C | 1849352 | [C][C][N][Branch1][=Branch2][C][C][C][C][O][C][Ring1][Branch1][C][=Branch1][C][=O][C][S][C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][=N][C][=Ring1][O][C] | c16sc8nc1C.c18ncccn1.C17CCOC1.N345.C36=O.CC4.C57 |
O=C(COC(=O)c1c(F)cccc1F)NCCc1ccccc1 | 1592571 | [O][=C][Branch2][Ring1][Ring1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16c(F)cccc1F.c17ccccc1.O=C3C4.C26=O.C5C7.O24.N35 |
NC(=O)c1ccccc1OCC(=O)Nc1ccnn1C1CCCC1 | 1808004 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1] | c16ccccc14.c15ccnn17.C17CCCC1.C3C2=O.NC6=O.O34.N25 |
Cc1nc2ccccc2n1CCNC(=O)N1CC(C)c2ccccc21 | 1213275 | [C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | Cc1nc2ccccc2n16.N14CC(C)c2ccccc21.C6C5.C34=O.N35 |
CCN(c1ccc(F)c(N)c1)S(=O)(=O)c1cccs1 | 427253 | [C][C][N][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][N][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | c14ccc(F)c(N)c1.S3(=O)(=O)c1cccs1.N234.CC2 |
CC(=O)Nc1nc2c(s1)CN(C(=O)c1ccc[nH]c1=O)CC2 | 1886968 | [C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O][C][C][Ring1][S] | c15nc2c(s1)CN4CC2.c16ccc[nH]c1=O.CC3=O.C46=O.N35 |
Cc1cc(C(=O)NC2CCCC2)c2ccccc2n1 | 14702 | [C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][C] | Cc1cc5c2ccccc2n1.C14CCCC1.C35=O.N34 |
COCC(C)NC(=O)COc1ccc(Br)cc1 | 61660 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c15ccc(Br)cc1.C3C6C.C2(=O)C4.CO3.N26.O45 |
Cc1ccc(C(O)CNC(=O)NCCCc2ccccc2)o1 | 687742 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][O][C][N][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][Branch1] | Cc1ccc7o1.c18ccccc1.C7(O)C5.C6CC8.C34=O.N35.N46 |
COCCN1CCN(C(=O)NCC2CCCc3ccccc32)CC1=O | 1442074 | [C][O][C][C][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2][=O] | C7C1CCCc2ccccc21.N18CCN4CC1=O.C6C8.C45=O.CO6.N57 |
Cc1cc(C(=O)NC(C)c2ccccn2)c2ccccc2n1 | 309730 | [C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1] | Cc1cc5c2ccccc2n1.c16ccccn1.C35=O.C46C.N34 |
CCCN(CCC)C(=O)Nc1cccc(N2CCOC2=O)c1 | 1643711 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][=C][Ring1][N] | c17cccc8c1.N18CCOC1=O.CCC5.N356.C6CC.C34=O.N47 |
CCSc1cc(C(=O)Nc2c(C)cc(C)cc2C)ccn1 | 734366 | [C][C][S][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][=C][C][=N][Ring2][Ring1][C] | c15c(C)cc(C)cc1C.c17cc6ccn1.C36=O.CC4.S47.N35 |
CCC(C)n1ncc(C(=O)NCCC(F)(F)F)c1C1CC1 | 1355553 | [C][C][C][Branch1][C][C][N][N][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C][C][C][C][Ring1][Ring1] | n15ncc4c16.C3CC(F)(F)F.CCC5C.C24=O.C16CC1.N23 |
CCOc1c(Cl)cc(C(=O)Nc2nc[nH]n2)cc1OC | 363252 | [C][C][O][C][=C][Branch1][C][Cl][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][N][=C][NH1][N][=Ring1][Branch1][C][=C][Ring1][#C][O][C] | c15c6cc8cc1Cl.c17nc[nH]n1.C38=O.CC4.O45.N37.O6C |
COc1ccc(OC(=O)C2CCN(C(C)=O)CC2)cc1 | 1039160 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c15ccc6cc1.C17CCN4CC1.C37=O.C4(C)=O.CO5.O36 |
CCN(c1ncnc2c1cnn2CC(=O)OC)C1CCCC1 | 997040 | [C][C][N][Branch2][Ring1][Branch1][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][Ring1][Branch1] | c15ncnc2c1cnn27.C16CCCC1.C7C3=O.N456.CC4.O3C |
COc1ccc(C(C)NC(=O)N(C)Cc2ccncc2)cc1F | 605698 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][F] | c15ccc8cc1F.c19ccncc1.C68C.C34=O.N47C.CO5.N36.C79 |
O=C(NC1CC1)C1CCN(c2ccc(-c3ccccc3)nn2)CC1 | 363245 | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][N][C][C][Ring2][Ring1][C] | C17CCN5CC1.c15ccc8nn1.c18ccccc1.O=C47.C16CC1.N46 |
CCOc1ccc(CNC(=O)c2cc3c(OC)cccc3n2C)cc1 | 544259 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][N][Ring1][O][C][C][=C][Ring2][Ring1][=Branch1] | c19cc2c7cccc2n1C.c16ccc%10cc1.C49=O.CC5.O56.C8%10.N48.O7C |
O=C(NCc1nc(-c2cccs2)no1)c1ccc2c(c1)OCCO2 | 815021 | [O][=C][Branch2][Ring1][Ring1][N][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c15ccc2c(c1)OCCO2.c16nc7no1.c17cccs1.O=C35.N34.C46 |
COCC1(C(=O)NCCNc2cccnc2)CCC1 | 1935364 | [C][O][C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][Ring1][S] | c17cccnc1.C189CCC1.C38=O.C5C6.CO4.C49.N35.N67 |
CCC(C)CN(C)C(=O)c1cc(N)ccc1Cl | 487239 | [C][C][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][Cl] | c14cc(N)ccc1Cl.CCC(C)C3.N23C.C24=O |
COc1ccccc1N1CCN(C(=O)c2c(C)noc2C(C)C)CC1 | 163078 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][P] | c14ccccc15.N15CCN3CC1.c16c(C)noc17.C36=O.C7(C)C.CO4 |
COc1ccc2cc(NC(=O)c3cccc(OC)c3F)ccc2n1 | 1738519 | [C][O][C][=C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][F][C][=C][C][Ring2][Ring1][C][=N][Ring2][Ring1][=Branch1] | c15ccc2cc7ccc2n1.c18cccc6c1F.C48=O.CO5.N47.O6C |
Cc1nc(NCc2ccccc2)sc1C(=O)NCc1cccnc1 | 522567 | [C][C][N][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][=N][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | Cc1nc6sc17.c18ccccc1.c19cccnc1.C37=O.N46.C48.N35.C59 |
CCCCNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1F | 1767827 | [C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][=C][F] | c16cc(S5(=O)=O)ccc1F.N15CCCC1.CCCC4.C36=O.N34 |
CCCCNC(=O)c1ccc(OCC(N)=O)cc1 | 161198 | [C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][N][=O][C][=C][Ring1][O] | c16ccc4cc1.CCCC5.C3C(N)=O.C26=O.N25.O34 |
CC(C)CNC(=O)CCN1C(=O)c2ccccc2S1(=O)=O | 31433 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][=Branch1][C][=O][=O] | N15C(=O)c2ccccc2S1(=O)=O.C3(=O)CC5.CC(C)C4.N34 |
Cc1ccc(-c2ccc(C(=O)Nc3nccn(C)c3=O)c(F)c2)cc1 | 1285959 | [C][C][=C][C][=C][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=N][C][=C][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][Branch1][C][F][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2] | c17ccc6c(F)c1.c15nccn(C)c1=O.Cc1ccc7cc1.C46=O.N45 |
Cn1cc(NC(=O)NC2CCOCC2)ccc1=O | 1478745 | [C][N][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][O][C][C][Ring1][=Branch1][C][=C][C][Ring1][S][=O] | Cn1cc5ccc1=O.C16CCOCC1.C34=O.N35.N46 |
COc1ccc(CNC(=O)Nc2ccc3c(c2)COC3)cc1Cl | 1743218 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][Cl] | c18ccc2c(c1)COC2.c16ccc9cc1Cl.C45=O.CO6.C79.N47.N58 |
Cc1nc(N2CCOCC2)nc2oc(-c3ccccc3)nc12 | 464019 | [C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring2][Ring1][Branch1][=Ring1][O] | Cc1nc4nc2oc5nc12.N14CCOCC1.c15ccccc1 |
CC1CC(=O)c2cnc3nc(SCC#N)nn3c2C1 | 1037580 | [C][C][C][C][=Branch1][C][=O][C][C][=N][C][=N][C][Branch1][Branch1][S][C][C][#N][=N][N][Ring1][=Branch2][C][=Ring1][=N][C][Ring2][Ring1][C] | CC1CC(=O)c2cnc3nc5nn3c2C1.C4C#N.S45 |
Cc1ccc(C)c(OCCC(=O)Oc2ccc(-n3cnnn3)cc2)c1 | 936673 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch2][O][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][=C][Ring2][Ring1][Branch2] | Cc1ccc(C)c6c1.c17ccc8cc1.C5CC4=O.n18cnnn1.O56.O47 |
CN(Cc1ccc(C#CCO)cc1)S(C)(=O)=O | 702167 | [C][N][Branch1][S][C][C][=C][C][=C][Branch1][Branch1][C][#C][C][O][C][=C][Ring1][#Branch2][S][Branch1][C][C][=Branch1][C][=O][=O] | c14ccc(C#CCO)cc1.S3(C)(=O)=O.CN23.C24 |
CCOC(=O)c1[nH]c(C)c(CCC(=O)NC2CCCC2)c1C | 616027 | [C][C][O][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=C][Branch1][#C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=Ring1][S][C] | c17[nH]c(C)c8c1C.C8CC4=O.C16CCCC1.C37=O.CC5.O35.N46 |
COCCN(C)c1ccccc1CNc1ncnc2ncccc12 | 1480786 | [C][O][C][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=N][C][=N][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c16ncnc2ncccc12.c17ccccc18.C3C4.N47C.CO3.C58.N56 |
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