SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC1(C)C2CCC1(CS(=O)(=O)N1CCOC(C(N)=O)C1)C(=O)C2 | 724987 | [C][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1][Branch2][Ring1][Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][C][=Branch1][C][=O][C][Ring2][Ring1][Ring2] | CC1(C)C2CCC15C(=O)C2.N13CCOC4C1.C5S3(=O)=O.C4(N)=O |
CC1Cc2ccccc2N1CCNC(=O)C1CC=CC1 | 1135959 | [C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1] | CC1Cc2ccccc2N14.C16CC=CC1.C4C5.C36=O.N35 |
COc1ccccc1-c1nnc(C2CCN(Cc3cccs3)C2)o1 | 673306 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch2][Ring1][C][C][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][O][O][Ring1][S] | c14ccccc18.c18nnc7o1.C17CCN5C1.c16cccs1.CO4.C56 |
CCCC1CN(C(=O)Nc2ccc(OC)c3ncccc23)CCO1 | 1914601 | [C][C][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=N][C][=C][C][=C][Ring1][N][Ring1][=Branch1][C][C][O][Ring2][Ring1][Branch1] | c17ccc6c2ncccc12.C18CN4CCO1.CCC8.C45=O.N57.O6C |
CCCC1CN(C(=O)Cn2c(C3CC3)nc3ccccc32)CCO1 | 1331202 | [C][C][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][C][C][O][Ring2][Ring1][Branch1] | n15c7nc2ccccc21.C16CN4CCO1.C4(=O)C5.CCC6.C17CC1 |
COC(=O)N1CCCC(c2nc(-c3cc4ccccc4o3)no2)C1 | 1309573 | [C][O][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][#Branch1][C][=N][C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=N][O][Ring1][=C][C][Ring2][Ring1][Ring2] | c17cc2ccccc2o1.N16CCCC8C1.c18nc7no1.C56=O.CO5 |
CC(C)(C)OC(=O)N1CCCC(CNc2ncc(F)cn2)C1 | 1009676 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=C][C][N][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][Ring1][#C] | N14CCCC8C1.c17ncc(F)cn1.CC5(C)C.C34=O.O35.C68.N67 |
COc1ccc(C(O)CCNc2ccc(F)cc2)cc1OC | 713547 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][Branch1][C][O][C][C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][O][C] | c13ccc7cc14.c16ccc(F)cc1.C7(O)CC5.CO3.N56.O4C |
CC(C)N(C(=O)CCn1c(=O)oc2ccccc21)c1ccccc1 | 1231760 | [C][C][Branch1][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | n16c(=O)oc2ccccc21.c15ccccc1.C3(=O)CC6.CC4C.N345 |
COCC(=O)N1CCN(c2nc(-c3ccc(Cl)cc3)no2)CC1 | 341674 | [C][O][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch1][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][O][Ring1][N][C][C][Ring2][Ring1][C] | N14CCN6CC1.c17ccc(Cl)cc1.c16nc7no1.C5C4=O.CO5 |
CCCOc1ccccc1C(c1c(O)n[nH]c1C)c1c(C)n[nH]c1O | 1511481 | [C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][N][C][C][Branch1][C][O][=N][NH1][C][=Ring1][=Branch1][C][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][O] | c13ccccc14.c15c(O)n[nH]c1C.c16c(C)n[nH]c1O.CCC2.C456.O23 |
CCCc1ccc(NC(=O)CNc2cccc(C(N)=O)c2C)cc1 | 764442 | [C][C][C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][C][=C][Ring2][Ring1][Branch1] | c16cccc7c1C.c18ccc5cc1.C3(=O)C4.CCC8.C7(N)=O.N35.N46 |
Cc1nc(CN(C)C(=O)NCc2cccc(OC(F)F)c2)cs1 | 1665038 | [C][C][=N][C][Branch2][Ring1][N][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2][=C][S][Ring2][Ring1][=Branch1] | c19cccc5c1.Cc1nc8cs1.O5C(F)F.N36C.C34=O.C68.N47.C79 |
CC(NC(=O)c1cncc(Br)c1)c1ccc(F)cc1 | 72423 | [C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14cncc(Br)c1.c15ccc(F)cc1.CC35.C24=O.N23 |
CCCNc1ccc(C(=O)N(CCC)C(C)C)nn1 | 722634 | [C][C][C][N][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][Branch1][C][C][C][N][=N][Ring1][#C] | c16ccc7nn1.CCC3.C27=O.N245.C4CC.C5(C)C.N36 |
Cc1cc(C)n(CC2CCCCN2c2ncnc3[nH]ccc23)n1 | 1745946 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#Branch1][C][C][C][C][C][C][N][Ring1][=Branch1][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][N][=Ring2][Ring1][=Branch1] | c14ncnc2[nH]ccc12.Cc1cc(C)n5n1.C16CCCCN14.C56 |
Cc1cc(CNC(=O)COc2ccccc2)nc(N2CCCCC2)n1 | 1502509 | [C][C][=C][C][Branch1][P][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch2] | Cc1cc8nc7n1.c15ccccc1.N17CCCCC1.C3(=O)C4.C68.N36.O45 |
CN(Cc1cccc2c1OCCCO2)CC(F)F | 1431892 | [C][N][Branch1][P][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][#Branch1][C][C][Branch1][C][F][F] | c15cccc2c1OCCCO2.C4C(F)F.CN34.C35 |
COc1ccc(C(N)C(=O)NCCCO)cc1OC | 1265321 | [C][O][C][=C][C][=C][Branch1][=C][C][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][O][C][=C][Ring1][#C][O][C] | c13ccc6cc14.C6(N)C2=O.C5CCO.CO3.N25.O4C |
Cc1ccc(C(=O)NC(C)C)cc1NC(=O)c1ccco1 | 200107 | [C][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | Cc1ccc7cc15.c16ccco1.C27=O.C4(C)C.C36=O.N24.N35 |
COCCCNC(=O)c1c[nH]c2c(Cl)cccc2c1=O | 523459 | [C][O][C][C][C][N][C][=Branch1][C][=O][C][=C][NH1][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][Ring1][O][=O] | c16c[nH]c2c(Cl)cccc2c1=O.C4CC5.C36=O.CO4.N35 |
CC1CCN(C(=O)Cn2ncc3c2-c2ccccc2OC3)CC1 | 142872 | [C][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][N][N][=C][C][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][C][C][Ring2][Ring1][=Branch1] | n15ncc2c1-c1ccccc1OC2.CC1CCN4CC1.C4(=O)C5 |
CC(Oc1ccccc1)C(=O)C(C#N)c1ccccn1 | 620311 | [C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=N][Ring1][=Branch1] | CC2C(=O)C4C#N.c13ccccc1.c14ccccn1.O23 |
Cc1ncc(CN(C)C(=O)c2ccc(N(C)C)c(F)c2)s1 | 886048 | [C][C][=N][C][=C][Branch2][Ring1][N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][Branch1][C][F][=C][Ring1][#Branch2][S][Ring2][Ring1][Ring2] | c16ccc5c(F)c1.Cc1ncc7s1.N34C.C36=O.N5(C)C.C47 |
Cc1cc(Br)ccc1NC(=O)CC(C)C#N | 708576 | [C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][#N] | Cc1cc(Br)ccc13.C2(=O)CC(C)C#N.N23 |
O=C(NCc1cnn(-c2ccccc2)c1)NC1CCCC1 | 1846515 | [O][=C][Branch2][Ring1][Ring2][N][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][C][C][C][C][C][Ring1][Branch1] | c17cnn8c1.c18ccccc1.C16CCCC1.O=C34.N35.C57.N46 |
Cc1ccc2onc(CNC(=O)NCc3ccc(F)cc3)c2c1 | 349034 | [C][C][=C][C][=C][O][N][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc2onc8c2c1.c19ccc(F)cc1.C45=O.C68.N46.N57.C79 |
CNC(=O)C1CN(C(C)C)CCN1C(=O)c1cccnc1N | 1025660 | [C][N][C][=Branch1][C][=O][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][N][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N] | C15CN4CCN13.c16cccnc1N.C25=O.C4(C)C.C36=O.CN2 |
COc1cccc(C(=O)Cn2nnc3ccccc3c2=O)c1 | 438950 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][=C][Ring2][Ring1][Ring2] | n16nnc2ccccc2c1=O.c14cccc5c1.C5(=O)C6.CO4 |
O=C(NCC(O)Cc1ccccc1)C1CCN(c2cnccn2)CC1 | 988821 | [O][=C][Branch1][S][N][C][C][Branch1][C][O][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.C4C(O)C7.O=C36.N34 |
COCc1c(CO)nnn1-c1cccc2ccccc12 | 839840 | [C][O][C][C][=C][Branch1][Ring1][C][O][N][=N][N][Ring1][#Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c16cccc2ccccc12.c14c5nnn16.CO3.C34.C5O |
CCCn1cc(NC2CCN(C(C)C)C2=O)cn1 | 1563026 | [C][C][C][N][C][=C][Branch1][P][N][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][Branch2][=O][C][=N][Ring1][#C] | C14CCN6C1=O.n15cc3cn1.CCC5.C6(C)C.N34 |
COC(C)C(=O)Oc1ccc(Br)cc1C(C)=O | 1109297 | [C][O][C][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Branch1][C][C][=O] | c14ccc(Br)cc15.C3(C)C2=O.C5(C)=O.CO3.O24 |
CCC(Nc1ccc(=O)n(C)c1)c1ccc(O)cc1 | 494173 | [C][C][C][Branch1][S][N][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][Branch2][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | c13ccc(=O)n(C)c1.c14ccc(O)cc1.CCC24.N23 |
CCCCC(=O)Nc1ccc(C(=O)N2CCOCC2)c(Cl)c1 | 762671 | [C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][#C] | c15ccc6c(Cl)c1.CCCCC3=O.N14CCOCC1.C46=O.N35 |
COc1ccccc1OCCC(=O)Nc1cc(C#N)ccc1Cl | 1904786 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][Cl] | c16cc(C#N)ccc1Cl.c14ccccc15.C3CC2=O.CO4.O35.N26 |
O=C(c1ccc2c(c1)OCCO2)N1CCN(CCO)CC1 | 458242 | [O][=C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2] | c15ccc2c(c1)OCCO2.N13CCN4CC1.O=C35.C4CO |
CC(=O)N(C)c1nc(Cn2c(=O)oc3cc(Cl)ccc32)cs1 | 1690639 | [C][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O][=C][S][Ring1][P] | n16c(=O)oc2cc(Cl)ccc21.c15nc7cs1.CC4=O.N45C.C67 |
COc1ccc(-c2ccc(C(=O)N(C)C)c(F)c2)cc1 | 941940 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][F][=C][Ring1][N][C][=C][Ring2][Ring1][C] | c16ccc5c(F)c1.c14ccc6cc1.C35=O.N3(C)C.CO4 |
O=S1(=O)COCCN1Cc1ccccc1Cl | 1404692 | [O][=S][=Branch1][C][=O][C][O][C][C][N][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | O=S1(=O)COCCN12.c13ccccc1Cl.C23 |
O=C(CSc1nnc2n1CCCCC2)c1ccc2c(c1)OCO2 | 125030 | [O][=C][Branch1][P][C][S][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c15nnc2n1CCCCC2.c14ccc2c(c1)OCO2.O=C4C3.S35 |
Cn1cc(CC(=O)NCc2cc(-c3ccco3)on2)c2ccccc21 | 1817416 | [C][N][C][=C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][N][=Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2] | Cn1cc7c2ccccc21.c16cc8on1.c18ccco1.C7C4=O.N45.C56 |
COc1ncc(CN(CCO)Cc2cccs2)cn1 | 260714 | [C][O][C][=N][C][=C][Branch1][S][C][N][Branch1][Ring2][C][C][O][C][C][=C][C][=C][S][Ring1][Branch1][C][=N][Ring1][P] | c13ncc8cn1.c17cccs1.N456.C5CO.CO3.C48.C67 |
O=C(CCn1[nH]c(=O)ccc1=O)Nc1cccc2ncccc12 | 168105 | [O][=C][Branch1][#C][C][C][N][NH1][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=O][N][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c14cccc2ncccc12.n15[nH]c(=O)ccc1=O.O=C3CC5.N34 |
CCN(C(=O)C(C)n1nc(-n2cccn2)ccc1=O)c1ccccc1 | 1866630 | [C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][Branch1][C][C][N][N][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][C][Ring1][O][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | n16nc7ccc1=O.c15ccccc1.C3(=O)C6C.n17cccn1.N345.CC4 |
CC(=O)NCCNC(=O)CCc1c(C)nc2cc(O)nn2c1C | 940546 | [C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][C][=C][C][Branch1][C][O][=N][N][Ring1][=Branch1][C][=Ring1][O][C] | c17c(C)nc2cc(O)nn2c1C.C4(=O)CC7.CC3=O.C5C6.N35.N46 |
CCC(O)c1ccc(OCC(=O)Nc2ccc(OC)cc2)cc1 | 1057404 | [C][C][C][Branch1][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1] | c18ccc5cc1.c17ccc6cc1.CCC8O.C4C3=O.O45.N37.O6C |
O=C(c1cccc2[nH]ccc12)N(CC1CCC1)CC(F)(F)F | 1282268 | [O][=C][Branch1][=C][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][N][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][C][C][Branch1][C][F][Branch1][C][F][F] | c16cccc2[nH]ccc12.C5C(F)(F)F.C17CCC1.O=C36.N345.C47 |
COC(=O)c1c(C)[nH]c(C(=O)NCc2ccccc2)c1C | 1780907 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][C] | c17c(C)[nH]c6c1C.c18ccccc1.C37=O.C46=O.CO3.N45.C58 |
CC(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2C)cc1 | 489392 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][C] | S3(=O)(=O)c1ccc(F)cc1C.c15ccc4cc1.CC5=O.N34 |
Cc1ccccc1NCCn1ccc(C(F)(F)F)n1 | 1841419 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2] | Cc1ccccc13.n14ccc5n1.C5(F)(F)F.C2C4.N23 |
CCNc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 | 720869 | [C][C][N][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S] | c15ccc(S4(=O)=O)cc1.N14CCC(C)CC1.CC3.N35 |
CSc1ccc(OC(=O)Nc2ccccn2)cc1C | 1675713 | [C][S][C][=C][C][=C][Branch1][#C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S][C] | c17ccc5cc1C.c16ccccn1.C34=O.CS7.O35.N46 |
Cn1cc(CNC(=O)Nc2ccc3c(c2)CCC3)cn1 | 662903 | [C][N][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][=N][Ring2][Ring1][Ring1] | c17ccc2c(c1)CCC2.Cn1cc8cn1.C45=O.C68.N46.N57 |
Cc1ccn2c(CN3CCOC4CCCCC43)cnc2c1 | 1418300 | [C][C][C][=C][N][C][Branch1][S][C][N][C][C][O][C][C][C][C][C][C][Ring1][=Branch1][Ring1][#Branch2][=C][N][=C][Ring1][S][C][=Ring2][Ring1][Ring2] | Cc1ccn2c6cnc2c1.N15CCOC2CCCCC21.C56 |
Cc1c(C(=O)NCc2cccs2)nc2c(Cl)cccn12 | 1169682 | [C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][N][=C][C][Branch1][C][Cl][=C][C][=C][N][Ring2][Ring1][Ring1][Ring1][#Branch1] | Cc1c5nc2c(Cl)cccn12.c16cccs1.C35=O.N34.C46 |
Cn1c(C(=O)NCC(C)(C)c2ccncc2)cccc1=O | 1414251 | [C][N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=C][C][Ring2][Ring1][Ring1][=O] | Cn1c5cccc1=O.c16ccncc1.C4C6(C)C.C35=O.N34 |
COc1ccccc1OCCSc1nnc2n1CCCCC2 | 1712196 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][S][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1] | c17nnc2n1CCCCC2.c14ccccc15.C3C6.CO4.O35.S67 |
CC(C)(C)c1ccc(NC(=O)c2nccnc2N)cc1 | 248909 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C][=C][Ring1][S] | c16ccc4cc1.c15nccnc1N.CC6(C)C.C35=O.N34 |
O=C(NC1CC1)c1cccc(NC(=O)C2CC=CC2)c1 | 1165532 | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1][=C][Ring1][=C] | c18cccc5c1.C17CC=CC1.O=C38.C16CC1.C47=O.N36.N45 |
CCOc1cccc2c1CCNC2C(O)c1ccc(O)cc1 | 1528642 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][Ring1][=Branch1][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | c14cccc2c1CCNC2C5O.c15ccc(O)cc1.CC3.O34 |
Cc1ccc(C(N)=O)c(OC(C)C(=O)NCc2ccccc2Cl)c1 | 746920 | [C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch2][Ring1][Branch1][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring2][Ring1][#Branch1] | Cc1ccc7c5c1.c18ccccc1Cl.C4(C)C3=O.C7(N)=O.O45.N36.C68 |
Cc1n[nH]cc1NC(=O)Cc1c(F)cccc1Cl | 695384 | [C][C][=N][NH1][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl] | c14c(F)cccc1Cl.Cc1n[nH]cc13.C2(=O)C4.N23 |
COc1ccccc1C(CC(=O)NCc1cccnc1)C(C)C | 258478 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][C][C] | C5(CC2=O)C(C)C.c13ccccc15.c16cccnc1.CO3.N24.C46 |
CCOc1ccc(C(=O)CN2CCOCC2)c(C(C)C)c1 | 471536 | [C][C][O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][C] | c14ccc6c7c1.N15CCOCC1.C6(=O)C5.C7(C)C.CC3.O34 |
CC(=O)c1cccc(NC(=O)c2cc3c(s2)CCC3)c1 | 163976 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Ring1][=Branch1][=C][Ring1][P] | c16cc2c(s1)CCC2.c17cccc5c1.CC7=O.C46=O.N45 |
CN(Cc1nc[nH]n1)C(=O)c1csc(-c2ccccc2)n1 | 1872623 | [C][N][Branch1][=Branch2][C][C][N][=C][NH1][N][=Ring1][Branch1][C][=Branch1][C][=O][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O] | c15csc7n1.c17ccccc1.c16nc[nH]n1.CN34.C35=O.C46 |
CCN(CCC#N)C(=O)C1COc2ccc(F)cc2C1 | 1385296 | [C][C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][O] | C16COc2ccc(F)cc2C1.C5CC#N.N345.C36=O.CC4 |
Cc1cnn(CCCNC(=O)NC(C)C(=O)Nc2ccccc2)c1 | 1215414 | [C][C][C][=N][N][Branch2][Ring1][O][C][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring2][Ring1][#Branch1] | Cc1cnn9c1.c18ccccc1.C7(C)C5=O.C9CC6.C34=O.N36.N47.N58 |
Cc1cccc(-n2nc(CC(C)C)nc2C(C)O)c1 | 881037 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][N][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Ring1][=Branch2][C][Branch1][C][C][O][=C][Ring2][Ring1][C] | Cc1cccc5c1.n15nc3nc14.C3C(C)C.C4(C)O |
c1ccc(NCc2cccc(OCCN3CCOCC3)c2)cc1 | 1632060 | [C][=C][C][=C][Branch2][Ring1][Branch2][N][C][C][=C][C][=C][C][Branch1][N][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][#C][C][=C][Ring2][Ring1][#Branch1] | c19cccc5c1.c1ccc8cc1.N17CCOCC1.C4C7.N68.C69.O45 |
COc1ccc(C2CC(O)=Nc3c2cnn3Cc2ccco2)c(F)c1 | 1874013 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][C][Branch1][C][O][=N][C][=C][Ring1][#Branch1][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][C][F][=C][Ring2][Ring1][#Branch1] | c14ccc(C2CC(O)=Nc3c2cnn35)c(F)c1.c16ccco1.CO4.C56 |
Cc1ccc(NC(=O)COc2ccccc2CO)cc1C | 1560802 | [C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][Ring2][Ring1][Ring1][C] | Cc1ccc6cc1C.c15ccccc17.C3(=O)C4.N36.O45.C7O |
COc1ccc(-c2nc3ccc(C)cn3c2CO)cc1OC | 421947 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][=C][C][=C][C][Branch1][C][C][=C][N][Ring1][#Branch1][C][=Ring1][#Branch2][C][O][C][=C][Ring2][Ring1][C][O][C] | c17nc2ccc(C)cn2c16.c14ccc7cc15.CO4.C6O.O5C |
CCCn1nc(C(=O)Oc2cccc(C(F)(F)F)c2)ccc1=O | 900585 | [C][C][C][N][N][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][C][Ring2][Ring1][Ring1][=O] | n16nc5ccc1=O.c14cccc7c1.C7(F)(F)F.CCC6.C35=O.O34 |
C=CCN(CC=C)C(=O)c1ccc(NC(=O)NCC)cc1 | 752959 | [C][=C][C][N][Branch1][Ring2][C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][=Branch1][C][=O][N][C][C][C][=C][Ring1][N] | c19ccc8cc1.C=CC5.N256.C6C=C.C29=O.C34=O.N38.N47.C7C |
CCOC(=O)c1cccc(NC(=O)c2cnn(C)c2-n2cccc2)c1 | 413720 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][C][=C][C][=C][Ring1][Branch1][=C][Ring2][Ring1][Ring2] | c17cccc6c1.c18cnn(C)c19.n19cccc1.C37=O.C48=O.CC5.O35.N46 |
CCC1c2ccsc2CCN1C(=O)Cn1c(=O)oc2cccnc21 | 1468920 | [C][C][C][C][C][=C][S][C][=Ring1][Branch1][C][C][N][Ring1][=Branch2][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#Branch2] | CCC1c2ccsc2CCN13.n14c(=O)oc2cccnc21.C3(=O)C4 |
N#CCOc1cccc(CC(=O)N2CCN(CC(F)F)CC2)c1 | 1353495 | [N][#C][C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][C][Ring1][#Branch2][=C][Ring2][Ring1][Ring1] | c15cccc7c1.N13CCN6CC1.C7C3=O.C6C(F)F.N#CC4.O45 |
CCc1nnc2sc(-c3cc(OC)c(OC)c(OC)c3)nn12 | 1586378 | [C][C][C][=N][N][=C][S][C][Branch2][Ring1][Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][=N][N][Ring2][Ring1][Ring2][Ring1][P] | c17nnc2sc8nn12.c18cc4c5c6c1.CC7.O4C.O5C.O6C |
Cc1c(CNC(=O)C2CC2c2ccccc2)cnn1C | 401591 | [C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Ring2][Ring1][C][C] | Cc1c6cnn1C.c17ccccc1.C15CC17.C35=O.C46.N34 |
CCCc1nnc(NC(=O)N(C)C(C)c2ccc(OC)cc2)s1 | 1103997 | [C][C][C][C][=N][N][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][S][Ring2][Ring1][Ring2] | c19ccc5cc1.c18nnc7s1.CCC8.C34=O.N46C.C69C.N37.O5C |
O=C(Cc1csc(-n2cccc2)n1)NCCc1ccco1 | 412910 | [O][=C][Branch2][Ring1][C][C][C][=C][S][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=N][Ring1][#Branch2][N][C][C][C][=C][C][=C][O][Ring1][Branch1] | c15csc7n1.n17cccc1.c16ccco1.O=C3C5.C4C6.N34 |
CC(=O)c1ccc(-c2nc(N)nc3[nH]ncc23)cc1 | 1567008 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][=N][C][Branch1][C][N][=N][C][NH1][N][=C][C][Ring1][#Branch2][=Ring1][Branch1][C][=C][Ring1][S] | c15nc(N)nc2[nH]ncc12.c14ccc5cc1.CC4=O |
O=C(COCC1CC1)Nc1cnn(-c2ccccc2F)c1 | 1306711 | [O][=C][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][N][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Ring1][N] | c18ccccc1F.c16cnn8c1.O=C3C4.C17CC1.O45.C57.N36 |
CSc1nc2ccc(NC(=O)c3csc(C)n3)cc2s1 | 679166 | [C][S][C][=N][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][C][=C][Ring1][#C][S][Ring2][Ring1][C] | c17nc2ccc5cc2s1.c16csc(C)n1.C46=O.CS7.N45 |
Cc1noc(C(C)OC(=O)c2cccc(NC(=O)C3CC3C)c2)n1 | 619396 | [C][C][=N][O][C][Branch2][Ring1][#C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][N][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][=N][=N][Ring2][Ring1][#Branch1] | c19cccc7c1.Cc1noc%10n1.C18CC1C.C6%10C.C49=O.C58=O.O46.N57 |
Cc1ccc(C(=O)N(Cc2ccc(F)cc2F)C2CC2)c(=O)[nH]1 | 1077550 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][NH1][Ring2][Ring1][=Branch1] | Cc1ccc6c(=O)[nH]1.c17ccc(F)cc1F.C36=O.N345.C15CC1.C47 |
Nc1nc(S(=O)(=O)CCOc2ccccc2Cl)n[nH]1 | 1778979 | [N][C][=N][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][NH1][Ring2][Ring1][C] | Nc1nc(S(=O)(=O)CC3)n[nH]1.c14ccccc1Cl.O34 |
CCN(CCC#N)C(=O)COc1ccc(C(F)(F)F)cc1 | 1233703 | [C][C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c14ccc7cc1.C6CC#N.C2(=O)C3.C7(F)(F)F.N256.CC5.O34 |
CC1(C)C(NC(=O)NCc2cccc3cccnc23)C2CCOC21 | 1479391 | [C][C][Branch1][C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][C][O][C][Ring1][Branch1][Ring2][Ring1][#Branch1] | c18cccc2cccnc12.CC1(C)C7C2CCOC21.C45=O.N47.N56.C68 |
CCCOc1ccc(-c2cnn(CCC)c(=O)c2C#N)cc1 | 1143089 | [C][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][=N][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=Ring1][#Branch2][C][#N][C][=C][Ring2][Ring1][C] | c16cnn5c(=O)c1C#N.c14ccc6cc1.CCC3.C5CC.O34 |
Cc1cccc(C(=O)NCC(=O)N(C)CC(O)C2CC2)c1 | 1362750 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][O][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Ring2] | Cc1cccc7c1.C5C4=O.C6C8O.C37=O.N46C.C18CC1.N35 |
Cc1ccccc1C(=O)Nc1ccc2c(c1)CCC(=O)N2 | 179785 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2] | c14ccc2c(c1)CCC(=O)N2.Cc1ccccc15.C35=O.N34 |
CC(C)(C)c1nnc(CNc2ccc3c(c2)C(=O)CCC3)o1 | 1289957 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][=Branch1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Branch2][O][Ring2][Ring1][C] | c15ccc2c(c1)C(=O)CCC2.c16nnc7o1.CC6(C)C.C47.N45 |
COCc1ccccc1NC(=O)NC1CCOc2ccccc21 | 615705 | [C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N4C1CCOc2ccccc21.c17ccccc16.C34=O.CO5.C57.N36 |
CN(C)C(=O)Cn1ccc2cc(NC(=O)NCCO)ccc21 | 992554 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][#Branch2][N][C][=Branch1][C][=O][N][C][C][O][=C][C][=C][Ring1][=N][Ring1][S] | n18ccc2cc7ccc21.C3(=O)C8.CN3C.C45=O.C6CO.N47.N56 |
Cc1ncsc1CNc1cnn(-c2ccccc2Cl)c1 | 1432988 | [C][C][N][=C][S][C][=Ring1][Branch1][C][N][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][N] | c16ccccc1Cl.Cc1ncsc15.c14cnn6c1.C35.N34 |
Cc1nsc(N2CCN(Cc3ccc(C)c(C)c3)CC2)n1 | 1446859 | [C][C][=N][S][C][Branch2][Ring1][#Branch2][N][C][C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][C][Ring1][#C][=N][Ring2][Ring1][Ring2] | c16ccc(C)c(C)c1.N15CCN4CC1.Cc1nsc5n1.C46 |
N#CCCCS(=O)(=O)N1CCc2ccc(F)cc21 | 994828 | [N][#C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][#Branch2] | N13CCc2ccc(F)cc21.N#CCCCS3(=O)=O |
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