SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COc1cc(C)c(C(C)C)cc1S(=O)(=O)NCCCO | 479359 | [C][O][C][=C][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][O] | c12cc(C)c5cc1S4(=O)=O.C3CCO.C5(C)C.CO2.N34 |
CCCC(=O)OCC(=O)Nc1cccc(Br)c1 | 69235 | [C][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c15cccc(Br)c1.CCCC2=O.C4C3=O.O24.N35 |
CN(CC(=O)OCc1nc2ccccc2[nH]1)C(=O)c1ccco1 | 585719 | [C][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | c18nc2ccccc2[nH]1.c17ccco1.C6C3=O.CN46.C47=O.O35.C58 |
CCCCS(=O)(=O)N1CCCN(C(=O)c2ccncc2)CC1 | 1075507 | [C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][#C] | N14CCCN3CC1.CCCCS4(=O)=O.c15ccncc1.C35=O |
Cc1cnn(CC2CCCN2C(=O)CCc2nc3ccccc3[nH]2)c1 | 958104 | [C][C][C][=N][N][Branch2][Ring1][N][C][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=Ring2][Ring1][Branch2] | c17nc2ccccc2[nH]1.Cc1cnn5c1.C16CCCN14.C4(=O)CC7.C56 |
CC1CCC(CNC(=O)c2cnc(C3CCCO3)s2)CC1 | 1347731 | [C][C][C][C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2] | CC1CCC7CC1.c16cnc8s1.C18CCCO1.C46=O.C57.N45 |
COCCCOC(=O)c1ccc(Cl)cc1OC | 1192948 | [C][O][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C] | c16ccc(Cl)cc15.C3CC4.C26=O.CO3.O24.O5C |
Cn1nc(CNC(=O)c2ccc(F)cc2Cl)cc1-c1ccccn1 | 1395321 | [C][N][N][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][C][=C][Ring1][P][C][=C][C][=C][C][=N][Ring1][=Branch1] | c15ccc(F)cc1Cl.Cn1nc6cc17.c17ccccn1.C35=O.C46.N34 |
Cc1nc(N)c2c(n1)CCN2C(=O)OC(C)(C)C | 1534046 | [C][C][=N][C][Branch1][C][N][=C][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | Cc1nc(N)c2c(n1)CCN24.C5(C)(C)C.C34=O.O35 |
Cc1nc2sccc2c(=O)n1NC(=O)COc1ccccc1 | 211632 | [C][C][=N][C][S][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1nc2sccc2c(=O)n1NC(=O)C3.c14ccccc1.O34 |
O=C(CC1CCN(C(=O)Nc2ccncc2)CC1)N1CCCC1 | 1574806 | [O][=C][Branch2][Ring1][=Branch2][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][#C][N][C][C][C][C][Ring1][Branch1] | C17CCN4CC1.c16ccncc1.N13CCCC1.O=C3C7.C45=O.N56 |
CNS(=O)(=O)c1cccc(CNC(=O)CCc2cccs2)c1 | 392162 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][S][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][P] | S5(=O)(=O)c1cccc7c1.C3(=O)CC6.c16cccs1.CN5.C47.N34 |
O=C(NCCc1cc(F)cc(F)c1)c1scnc1C1CC1 | 1351304 | [O][=C][Branch2][Ring1][C][N][C][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1] | c15cc(F)cc(F)c1.c14scnc16.O=C24.C3C5.C16CC1.N23 |
CCC(=O)N(C)Cc1cc(-c2cc(C)ccc2C)on1 | 1636575 | [C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][Branch1][=N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][O][N][=Ring1][=N] | c16cc(C)ccc1C.c15cc6on1.CCC3=O.N34C.C45 |
CCCOc1ccc(CNC(=O)Nc2ccc(C(C)=O)c(C)c2)cn1 | 1329944 | [C][C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][Branch1][C][C][=C][Ring1][#Branch2][C][=N][Ring2][Ring1][Branch1] | c18ccc9c(C)c1.c16ccc%10cn1.CCC5.C34=O.C9(C)=O.O56.C7%10.N37.N48 |
COCC1CC2(CCN(C(N)=O)CC2)CN1Cc1nccs1 | 1516349 | [C][O][C][C][C][C][Branch1][#C][C][C][N][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][C][N][Ring1][=N][C][C][=N][C][=C][S][Ring1][Branch1] | C16CC2(CCN3CC2)CN15.c17nccs1.C3(N)=O.CO4.C46.C57 |
Cc1ccc(C(=O)Nc2ccccc2-n2cnnn2)cc1C | 828333 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2][C] | Cc1ccc5cc1C.c14ccccc16.n16cnnn1.C35=O.N34 |
Cc1ccn2c(=O)cc(CSc3ncc4ccccn34)nc2c1 | 387983 | [C][C][C][=C][N][C][=Branch1][C][=O][C][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][N][=C][Ring2][Ring1][C][C][=Ring2][Ring1][=Branch1] | Cc1ccn2c(=O)cc6nc2c1.c17ncc2ccccn12.C56.S57 |
CN(CC1CCCO1)C(=O)NCCCc1cccc(F)c1 | 936560 | [C][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c17cccc(F)c1.C16CCCO1.C5CC7.CN24.C23=O.C46.N35 |
CCCNC(=O)CSc1nc2sc3c(c2c(=O)n1C)CCC3 | 73830 | [C][C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][S][C][=C][Branch1][N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][C][C][Ring1][#Branch2] | c17nc2sc3c(c2c(=O)n1C)CCC3.C4(=O)C6.CCC5.N45.S67 |
CCCn1c(C)cc2cc(NC(=O)Cn3cc(C)nn3)ccc21 | 307835 | [C][C][C][N][C][Branch1][C][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][C][N][=N][Ring1][=Branch1][=C][C][=C][Ring1][S][Ring2][Ring1][Ring2] | n16c(C)cc2cc5ccc21.n17cc(C)nn1.C4(=O)C7.CCC6.N45 |
CCC(NC(=O)N(CC)c1cc(C)cc(C)c1)c1noc(C)n1 | 1479625 | [C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1] | c16cc(C)cc(C)c1.c17noc(C)n1.CCC47.C23=O.N356.N24.C5C |
O=C1CC(C(=O)NC2CCc3cc(F)ccc32)c2ccc(F)cc2N1 | 762047 | [O][=C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring2][Ring1][Branch2] | O=C1CC(C4=O)c2ccc(F)cc2N1.N4C1CCc2cc(F)ccc21 |
O=C(NCCc1ccccn1)c1cccc(C(F)(F)F)c1 | 233657 | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | c14cccc6c1.c15ccccn1.C6(F)(F)F.O=C24.C3C5.N23 |
COCCNc1ncnc(NC(C)c2ccccc2)c1N | 541004 | [C][O][C][C][N][C][=N][C][=N][C][Branch1][=C][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C][N] | c16ncnc7c1N.c18ccccc1.C3C4.C58C.CO3.N46.N57 |
CCOc1cccc(C(=O)Nc2sc(C)c(C)c2C(=O)OC)c1 | 97836 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][=Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][Ring2] | c17sc(C)c(C)c19.c16cccc8c1.C48=O.C39=O.CC5.O56.N47.O3C |
CCOC(=O)N1CCC(NC(=O)C2CC(=O)N(CC(C)C)C2)CC1 | 407837 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1] | N14CCC7CC1.C18CC(=O)N9C1.C9C(C)C.C34=O.C58=O.CC6.O36.N57 |
CC(=O)NC1CCN(C(=O)c2ccc(-c3ccccc3F)o2)CC1 | 719593 | [C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][Ring1][N][C][C][Ring2][Ring1][Ring2] | C16CCN5CC1.c18ccccc1F.c17ccc8o1.CC4=O.C57=O.N46 |
CCOC(=O)Cc1csc(NC(=O)c2ccccc2C)n1 | 67879 | [C][C][O][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][#C] | c17ccccc1C.c18csc6n1.C3(=O)C8.C47=O.CC5.O35.N46 |
Nc1c(Nc2ccccc2)ncnc1N1CCCCC1 | 538906 | [N][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][=C][Ring1][=N][N][C][C][C][C][C][Ring1][=Branch1] | Nc1c3ncnc14.c15ccccc1.N14CCCCC1.N35 |
c1cc(NCc2nnc(C3CCC3)o2)cc(OC2CCCC2)c1 | 1727527 | [C][=C][C][Branch2][Ring1][C][N][C][C][=N][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][O][Ring1][=Branch2][=C][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][#Branch1] | c1cc5cc7c1.c18nnc9o1.C14CCCC1.C19CCC1.N67.C68.O45 |
Cc1ccc(N2CCCC2=O)c(C(=O)N(C)CC2CCCO2)c1 | 1065259 | [C][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][O][Ring1][Branch1][=C][Ring2][Ring1][=Branch1] | Cc1ccc7c5c1.N17CCCC1=O.C16CCCO1.C35=O.N34C.C46 |
Cn1cc(C(N)=O)cc1C(=O)Nc1nccs1 | 1293706 | [C][N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1] | Cn1cc5cc14.c13nccs1.C5(N)=O.C24=O.N23 |
N#CCCn1cnc2c(cnn2-c2ccccc2)c1=O | 110838 | [N][#C][C][C][N][C][=N][C][=C][Branch1][=C][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=O] | n13cnc2c(cnn24)c1=O.c14ccccc1.N#CCC3 |
CN(C)C(=O)c1ccc(NC(=O)N2CCCC2)cc1Cl | 666526 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][Cl] | c17ccc6cc1Cl.N15CCCC1.CN3C.C37=O.C45=O.N46 |
O=C(CCNC(=O)c1ccco1)OCC(=O)N1CCCCCC1 | 126158 | [O][=C][Branch1][#C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1] | N14CCCCCC1.O=C2CC6.c17ccco1.C5C4=O.C37=O.N36.O25 |
O=C(NCC1Cc2ccccc2O1)c1ccc(-c2cscn2)cc1 | 1295365 | [O][=C][Branch1][S][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][C][=C][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][C][=C][Ring1][O] | C16Cc2ccccc2O1.c15ccc7cc1.c17cscn1.O=C35.N34.C46 |
Cc1noc(C2CCN(C(=O)c3ccco3)CC2)n1 | 549020 | [C][C][=N][O][C][Branch2][Ring1][=Branch1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][=N][Ring2][Ring1][C] | C16CCN4CC1.Cc1noc6n1.c15ccco1.C45=O |
O=C(NCC1CC(=O)N(c2ccccc2)C1)c1ccccc1F | 1604949 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | C16CC(=O)N7C1.c15ccccc1F.c17ccccc1.O=C35.N34.C46 |
CN(C)C(=O)N1CCN(CC(=O)c2c[nH]c3ccccc23)CC1 | 703116 | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][C] | c17c[nH]c2ccccc12.N15CCN6CC1.C6C7=O.CN4C.C45=O |
CC(OC(=O)c1cccc(O)c1)C(=O)Nc1ccccc1C#N | 121344 | [C][C][Branch1][P][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N] | c15ccccc1C#N.c16cccc(O)c1.CC4C3=O.C26=O.O24.N35 |
COCCN(CC(C)C)C(=O)C1(c2ccc(F)cc2)CC1 | 1087320 | [C][O][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2] | c18ccc(F)cc1.C6C(C)C.C178CC1.C4C5.N356.C37=O.CO4 |
CN1CCN(c2nccnc2C#N)Cc2ccccc21 | 927095 | [C][N][C][C][N][Branch1][O][C][=N][C][=C][N][=C][Ring1][=Branch1][C][#N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | CN1CCN3Cc2ccccc21.c13nccnc1C#N |
O=C(NCC(=O)c1ccco1)c1ccc(Cl)cn1 | 1561969 | [O][=C][Branch1][=C][N][C][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1] | c14ccc(Cl)cn1.c15ccco1.C3C5=O.O=C24.N23 |
CC(Sc1nnc(-c2ccco2)n1C)C(=O)OC(C)(C)C | 1170401 | [C][C][Branch2][Ring1][Ring1][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Ring1][#Branch2][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | c16nnc7n1C.CC5C3=O.c17ccco1.C4(C)(C)C.S56.O34 |
CCNC(=O)Cc1ccc(-n2cnc(-c3cccs3)c2)cc1 | 888652 | [C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][P][N][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][#Branch2][C][=C][Ring1][S] | c16ccc7cc1.n17cnc8c1.c18cccs1.C4(=O)C6.CC5.N45 |
Cc1cc(C)c(NC(=O)COc2ccc(F)cc2)c(C)c1 | 1602222 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring2] | Cc1cc(C)c6c(C)c1.c15ccc(F)cc1.C3(=O)C4.N36.O45 |
COc1ccc(NC(=O)C2CNCc3c(C)cccc32)cc1 | 1899293 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][N][C][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2] | C4(=O)C1CNCc2c(C)cccc21.c15ccc6cc1.CO5.N46 |
COc1cccc(C(=O)Nc2nnc(-c3ccsc3)o2)c1OC | 1661411 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][O][Ring1][#Branch2][=C][Ring2][Ring1][Ring1][O][C] | c15cccc8c16.c17nnc9o1.c19ccsc1.C48=O.CO5.N47.O6C |
O=C(CCc1ccncc1)N1CC(CO)C(CN2CCOCC2)C1 | 1418080 | [O][=C][Branch1][O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][Branch1][Ring1][C][O][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=C] | N13CC5C6C1.c17ccncc1.N14CCOCC1.O=C3CC7.C5O.C46 |
COc1ccc(-c2c(CO)nnn2-c2ccccc2C)cc1 | 839324 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][Branch1][Ring1][C][O][N][=N][N][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring2] | c13ccc6cc1.c16c4nnn15.c15ccccc1C.CO3.C4O |
O=C(Cn1ncc2ccccc21)Nc1cccc(C(F)(F)F)c1 | 1622558 | [O][=C][Branch1][#C][C][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | n15ncc2ccccc21.c14cccc6c1.O=C3C5.C6(F)(F)F.N34 |
CC1CN(C(=O)Cn2cnc3cc(Cl)ccc3c2=O)CC(C)O1 | 296197 | [C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Ring1][O][=O][C][C][Branch1][C][C][O][Ring2][Ring1][=Branch1] | n15cnc2cc(Cl)ccc2c1=O.CC1CN4CC(C)O1.C4(=O)C5 |
CCn1nnnc1COc1cccc(C(=O)N2CCC(C)CC2)c1 | 542575 | [C][C][N][N][=N][N][=C][Ring1][Branch1][C][O][C][=C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring1][#C] | c15cccc6c1.N13CCC(C)CC1.n17nnnc18.C36=O.CC7.C48.O45 |
O=C(OCCc1ccccc1)C1CCN(c2cnccn2)CC1 | 1551755 | [O][=C][Branch1][N][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | C16CCN5CC1.c17ccccc1.c15cnccn1.O=C36.C4C7.O34 |
CC(C)C(=O)c1ccccc1NC(=O)CCNC(=O)c1ccsc1 | 1906398 | [C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1] | c16ccccc15.CC(C)C6=O.C2(=O)CC4.c17ccsc1.C37=O.N25.N34 |
O=C(CCCc1ccccc1)N1CCN(Cc2cncs2)CC1 | 1436081 | [O][=C][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][=Branch2][C][C][=C][N][=C][S][Ring1][Branch1][C][C][Ring1][N] | N13CCN4CC1.O=C3CCC6.c16ccccc1.c15cncs1.C45 |
Cc1csc(SCC(=O)c2ccc3c(c2)OCO3)n1 | 123202 | [C][C][=C][S][C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][Ring2][Ring1][C] | c15ccc2c(c1)OCO2.Cc1csc6n1.C4C5=O.S46 |
CNC(=O)C1CC2OCCC2N(CCOCc2ccccc2)C1 | 1750216 | [C][N][C][=Branch1][C][=O][C][C][C][O][C][C][C][Ring1][Branch1][N][Branch1][=N][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1] | C17CC2OCCC2N6C1.c18ccccc1.C37=O.C6C4.CN3.O45.C58 |
C#CCOc1ccc(CN2CCOC(C)C2C)cc1 | 1443363 | [C][#C][C][O][C][=C][C][=C][Branch1][=C][C][N][C][C][O][C][Branch1][C][C][C][Ring1][#Branch1][C][C][=C][Ring1][#C] | N15CCOC(C)C1C.c14ccc6cc1.C#CC3.O34.C56 |
Cc1cccc(NC(=O)CCn2ccc3ccc(F)cc32)n1 | 1789553 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][#Branch2][=N][Ring2][Ring1][Branch1] | n16ccc2ccc(F)cc21.Cc1cccc5n1.C4(=O)CC6.N45 |
CCCC(=O)Nc1ccc(CNC(=O)NC2CC2)cc1 | 634140 | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][=C] | c17ccc9cc1.CCCC3=O.C45=O.C18CC1.N37.C69.N46.N58 |
O=C(NCCOCCO)C1CCN(c2ncnc3[nH]cnc23)CC1 | 185946 | [O][=C][Branch1][Branch2][N][C][C][O][C][C][O][C][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring1][#C] | c18ncnc2[nH]cnc12.C19CCN8CC1.O=C49.C7C5.C6CO.N47.O56 |
COc1ccccc1NC(=O)c1onc(-c2ccccn2)c1N | 1142008 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Ring1][O][N] | c14ccccc15.c16onc7c1N.c17ccccn1.C36=O.CO4.N35 |
O=C(C1CC=CC1)N1CC2CN(CC3CC3)C(=O)C2C1 | 1496051 | [O][=C][Branch1][Branch2][C][C][C][=C][C][Ring1][Branch1][N][C][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][Ring1][#Branch2][C][Ring1][=N] | N14CC2CN6C(=O)C2C1.C15CC=CC1.O=C45.C17CC1.C67 |
COc1cc(OC)c(C(=O)N2CCC2)cc1OC | 827099 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][C][=C][Ring1][=C][O][C] | c14cc5c7cc16.N13CCC1.C37=O.CO4.O5C.O6C |
COc1ccc(-c2nn3c(C#N)c(C)nc3s2)cc1OC | 844122 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=N][N][C][Branch1][Ring1][C][#N][=C][Branch1][C][C][N][=C][Ring1][Branch2][S][Ring1][O][C][=C][Ring1][P][O][C] | c16nn2c(C#N)c(C)nc2s1.c14ccc6cc15.CO4.O5C |
COc1ccc(-c2noc(N3CCC(C)CC3)n2)cc1 | 1799420 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=N][O][C][Branch1][N][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=N][Ring1][N][C][=C][Ring2][Ring1][C] | c14ccc6cc1.N15CCC(C)CC1.c16noc5n1.CO4 |
COCCNc1nnc(SC(C)c2c(F)cccc2F)s1 | 1000320 | [C][O][C][C][N][C][=N][N][=C][Branch2][Ring1][C][S][C][Branch1][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][S][Ring1][S] | c17c(F)cccc1F.c16nnc8s1.C3C4.C57C.CO3.N46.S58 |
CC1COC(CO)CN1C(=O)CSc1nccn1C(C)(C)C | 1430702 | [C][C][C][O][C][Branch1][Ring1][C][O][C][N][Ring1][Branch2][C][=Branch1][C][=O][C][S][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C] | CC1COC5CN12.c16nccn14.C2(=O)C3.C4(C)(C)C.C5O.S36 |
COC(=O)c1cc(-c2cccc(Cl)c2Cl)no1 | 33441 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][=N][O][Ring1][=N] | c15cccc(Cl)c1Cl.c14cc5no1.C34=O.CO3 |
COc1cccc(C(C)CC(=O)N2CCc3nn(C)c(=O)cc3C2)c1 | 1274979 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Ring1][Branch2][C][Ring1][N][=C][Ring2][Ring1][#Branch1] | N14CCc2nn(C)c(=O)cc2C1.c15cccc6c1.C6(C)CC4=O.CO5 |
Cc1ccc(C(C)NC(=O)Nc2ccnn2C2CCCCC2)o1 | 1224552 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][O][Ring2][Ring1][=Branch1] | Cc1ccc7o1.c16ccnn18.C18CCCCC1.C57C.C34=O.N35.N46 |
NC(=O)N1CCCN(C(=O)c2cccc(-c3ccoc3)c2)CC1 | 1374684 | [N][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][O][C][C][Ring2][Ring1][Ring2] | N14CCCN5CC1.c16cccc7c1.c17ccoc1.NC4=O.C56=O |
Cn1cc(S(=O)(=O)c2ccccc2)n(C)c1=O | 46391 | [C][N][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring1][#C][=O] | Cn1cc(S(=O)(=O)c2ccccc2)n(C)c1=O |
CCn1c(SCCC#N)nnc1-c1ccccc1OC | 75935 | [C][C][N][C][Branch1][=Branch1][S][C][C][C][#N][=N][N][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | n14c5nnc16.c16ccccc12.C3CC#N.CC4.S35.O2C |
COc1ccccc1OS(=O)(=O)c1cc(F)ccc1C | 1632171 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C] | O3S(=O)(=O)c1cc(F)ccc1C.c12ccccc13.CO2 |
Cc1ccc(CNC(=O)CNC(N)=O)c(OC(C)(C)C)c1 | 1278312 | [C][C][=C][C][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][N][C][Branch1][C][N][=O][C][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring2] | Cc1ccc8c5c1.C2(=O)C7.C4(C)(C)C.C3(N)=O.C68.N26.N37.O45 |
NC(=O)CSc1nnc(N2CCCC2)n1-c1cccc(Cl)c1 | 296734 | [N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][Ring1][#Branch2][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c16nnc4n15.c15cccc(Cl)c1.N14CCCC1.NC(=O)C3.S36 |
CCOCCCNc1ccc(S(C)(=O)=O)cc1 | 457952 | [C][C][O][C][C][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.C3CC4.CC2.O23.N45 |
CC(C)n1cc(CCC(=O)Nc2nccs2)c2ccccc21 | 1032378 | [C][C][Branch1][C][C][N][C][=C][Branch1][#C][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | n15cc6c2ccccc21.C6CC3=O.c14nccs1.CC5C.N34 |
Cn1ncc2c(=O)[nH]c(CN3CCc4sccc4C3)nc21 | 1842228 | [C][N][N][=C][C][C][=Branch1][C][=O][NH1][C][Branch1][#C][C][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][=N][C][=Ring1][P][Ring2][Ring1][Ring2] | Cn1ncc2c(=O)[nH]c6nc21.N15CCc2sccc2C1.C56 |
CCN(CC)C(=O)N1CCC(C(=O)Nc2ccc(C)c(C)c2)CC1 | 822747 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][C][Ring1][P] | c18ccc(C)c(C)c1.N14CCC9CC1.N367.C34=O.C59=O.CC6.C7C.N58 |
Cc1ccc(CCCC(=O)Nc2ccc3c(c2)NC(=O)CS3)s1 | 1341350 | [C][C][=C][C][=C][Branch2][Ring1][N][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][Ring1][Branch2][S][Ring2][Ring1][=Branch1] | c15ccc2c(c1)NC(=O)CS2.Cc1ccc6s1.C6CCC4=O.N45 |
CC(=O)Nc1ccccc1OCC(=O)NC(c1ccccc1)C1CC1 | 344311 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c17ccccc15.c19ccccc1.C4C3=O.CC2=O.C689.C18CC1.N27.O45.N36 |
CC(C)CC1CC(NC(=O)c2ccccc2)CC(c2cccnc2)O1 | 1857545 | [C][C][Branch1][C][C][C][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][O][Ring2][Ring1][Branch1] | C16CC4CC7O1.c15ccccc1.c17cccnc1.CC(C)C6.C35=O.N34 |
CC(C)Oc1cncc(C(=O)OCCC2CCCO2)c1 | 1332691 | [C][C][Branch1][C][C][O][C][=C][N][=C][C][Branch1][#C][C][=Branch1][C][=O][O][C][C][C][C][C][C][O][Ring1][Branch1][=C][Ring1][S] | c16cncc7c1.C18CCCO1.CC4C.C37=O.C5C8.O46.O35 |
Cc1c(C(=O)N2CCOCC2C2CC2)sc2ccc(F)cc12 | 1374887 | [C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring2][Ring1][Branch1][Ring1][#Branch1] | Cc1c4sc2ccc(F)cc12.N13CCOCC15.C34=O.C15CC1 |
CCOc1ccc2c(c1)C(=O)C(=O)N2CCC(=O)c1ccc(F)cc1 | 140820 | [C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14ccc2c(c1)C(=O)C(=O)N2CCC5=O.c15ccc(F)cc1.CC3.O34 |
CC(C)CNC(=O)CCC(C#N)c1c[nH]c2ccccc12 | 1126141 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][Branch1][Ring1][C][#N][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c15c[nH]c2ccccc12.C3(=O)CCC5C#N.CC(C)C4.N34 |
CCOC(=O)c1cc2cccnc2n1S(=O)(=O)c1ccccc1 | 1238663 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cc2cccnc2n1S(=O)(=O)c1ccccc1.C35=O.CC4.O34 |
CC(C)(C(=O)NCC(=O)N1CCCC1)c1ccccc1 | 442061 | [C][C][Branch1][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC5(C)C2=O.c15ccccc1.N13CCCC1.C4C3=O.N24 |
CCN(CC)c1nc(C)cc(C(=O)NCC2CCCC2)n1 | 1012008 | [C][C][N][Branch1][Ring1][C][C][C][=N][C][Branch1][C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][Branch1][=N][Ring1][S] | c17nc8cc(C)n1.C19CCCC1.N457.C38=O.CC4.C5C.N36.C69 |
O=C(C1CC=CC1)N1CCC(c2c[nH]c3ccccc23)CC1 | 1135578 | [O][=C][Branch1][Branch2][C][C][C][=C][C][Ring1][Branch1][N][C][C][C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][#C] | c16c[nH]c2ccccc12.N14CCC6CC1.C15CC=CC1.O=C45 |
Cn1cc(C(=O)NCc2csc(N3CCCC3)n2)ccc1=O | 1856676 | [C][N][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][S][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][Ring1][#Branch2][C][=C][C][Ring2][Ring1][Ring2][=O] | Cn1cc7ccc1=O.c18csc6n1.N16CCCC1.C47=O.N45.C58 |
Cc1nc(Nc2nncs2)cc(C2CCCN2c2ncccn2)n1 | 1026405 | [C][C][=N][C][Branch1][=Branch2][N][C][=N][N][=C][S][Ring1][Branch1][=C][C][Branch1][S][C][C][C][C][N][Ring1][Branch1][C][=N][C][=C][C][=N][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1] | Cc1nc3cc6n1.C16CCCN15.c15ncccn1.c14nncs1.N34 |
CCCC1CN(C(=O)c2cc(C)cc(C)c2O)CCO1 | 1367195 | [C][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][O][C][C][O][Ring1][P] | c14cc(C)cc(C)c1O.C15CN3CCO1.CCC5.C34=O |
CCc1ncc(C(=O)NCc2nn(C)c3cccc(Cl)c23)cn1 | 1451266 | [C][C][C][=N][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][O][Ring1][#Branch1][C][=N][Ring2][Ring1][Branch1] | c18nn(C)c2cccc(Cl)c12.c17ncc6cn1.C46=O.CC7.N45.C58 |
CC1CCCC(CNC(=O)CCCNC(=O)C(C)(C)C)C1 | 769478 | [C][C][C][C][C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][Ring2] | CC1CCCC6C1.C2(=O)CCC5.C3(=O)C(C)(C)C.C46.N24.N35 |
COc1ccc(O)c(C(=O)N(C)Cc2ccc(OC(F)F)cc2)c1 | 1186689 | [C][O][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][=Branch1] | c14ccc(O)c7c1.c18ccc5cc1.O5C(F)F.C37=O.N36C.CO4.C68 |
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