SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CNC(=O)c1ccc(NCC(=O)NC2CCCCC2C)cc1Cl | 765647 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][C][Cl] | c18ccc6cc1Cl.C17CCCCC1C.C5C4=O.C38=O.CN3.N56.N47 |
O=C(CNc1ccccc1F)N1CCCC1c1cccs1 | 829564 | [O][=C][Branch1][N][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1] | c14ccccc1F.N12CCCC15.c15cccs1.O=C2C3.N34 |
Cc1ccccc1Cn1nnc2cc(C(=O)Nc3ccccn3)ccc21 | 865862 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][N][=N][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=C][Ring1][#C][Ring2][Ring1][C] | n17nnc2cc6ccc21.Cc1ccccc18.c15ccccn1.C46=O.C78.N45 |
COc1ccc(N)cc1-n1cc(-c2cccnc2)nn1 | 1086262 | [C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][N][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=N][Ring1][O] | c13ccc(N)cc14.n14cc5nn1.c15cccnc1.CO3 |
CCN(C(=O)C1CC(=O)N(Cc2ccccn2)C1)C1CCCCC1 | 1229357 | [C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=N][C][C][C][C][C][C][Ring1][=Branch1] | C16CC(=O)N7C1.c18ccccn1.C15CCCCC1.N345.C36=O.CC4.C78 |
COc1ccc(C(C)NC(=O)NC2CCCC2)cc1F | 414223 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][P][F] | c15ccc8cc1F.C17CCCC1.C68C.C34=O.CO5.N36.N47 |
CCOc1ncccc1C(=O)Nc1ccc(C)cc1OC | 1221824 | [C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][C] | c16ccc(C)cc15.c14ncccc17.C27=O.CC3.O34.N26.O5C |
O=C1CCCc2[nH]c(=O)c(C(=O)NCCCN3CCOCC3)cc21 | 1874449 | [O][=C][C][C][C][C][NH1][C][=Branch1][C][=O][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=Ring2][Ring1][Ring1][Ring2][Ring1][#Branch1] | O=C1CCCc2[nH]c(=O)c7cc21.N16CCOCC1.C5CC6.C47=O.N45 |
COc1cccc(C2OC(CO)CN2c2ccc(F)cc2)c1 | 713126 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][O][C][Branch1][Ring1][C][O][C][N][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2] | c13cccc6c1.C16OC5CN14.c14ccc(F)cc1.CO3.C5O |
CS(=O)(=O)Nc1cccc(-c2ccc3nncn3n2)c1 | 87454 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=C][C][C][=C][C][=N][N][=C][N][Ring1][Branch1][N][=Ring1][=Branch2][=C][Ring1][#C] | c16ccc2nncn2n1.c15cccc6c1.CS4(=O)=O.N45 |
CC(CCC(C)(C)C)NC(=O)NCCC(=O)N1CCCC1 | 1152445 | [C][C][Branch1][O][C][C][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | CC5CCC(C)(C)C.C6CC4=O.N14CCCC1.C23=O.N25.N36 |
Cc1nn(CC(C)C)c(C)c1CCC(=O)NC(C)CO | 1554773 | [C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][O] | Cc1nn4c(C)c15.C5CC2=O.C4C(C)C.C3(C)CO.N23 |
COc1cc(CC(=O)n2ccnc2)cc(OC)c1OC | 1837677 | [C][O][C][=C][C][Branch1][=N][C][C][=Branch1][C][=O][N][C][=C][N][=C][Ring1][Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring1][S][O][C] | c13cc6cc4c15.C6C(=O)n1ccnc1.CO3.O4C.O5C |
O=C(c1cccc(OCC(F)F)n1)N1CCSc2ncccc21 | 1735106 | [O][=C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=N][Ring1][O][N][C][C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N13CCSc2ncccc21.c16cccc5n1.C4C(F)F.O=C36.O45 |
O=C(Nc1ccc(F)cc1OCC1CC1)C1CCCO1 | 1134020 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][C][C][C][Ring1][Ring1][C][C][C][C][O][Ring1][Branch1] | c15ccc(F)cc14.C16CCCO1.O=C26.C17CC1.N25.O34.C37 |
CCc1nnc2sc(-c3ccc(C)c(NC(=O)C(C)C)c3)nn12 | 1594578 | [C][C][C][=N][N][=C][S][C][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][C][C][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][Ring1][=N][=N][N][Ring2][Ring1][Branch1][Ring2][Ring1][C] | c16nnc2sc7nn12.c17ccc(C)c5c1.C4(=O)C(C)C.CC6.N45 |
Cc1cc(NC(=O)C(C)Nc2cccc(N3CCCC3=O)c2)on1 | 359355 | [C][C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N][O][N][=Ring2][Ring1][#Branch1] | c17cccc8c1.Cc1cc6on1.N18CCCC1=O.C4(=O)C5C.N46.N57 |
CCCN(CC(=O)OC)C(=O)c1ccc(CC)s1 | 575394 | [C][C][C][N][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][C][S][Ring1][#Branch1] | c16ccc7s1.C5C2=O.CCC4.N345.C36=O.O2C.C7C |
CCC(OC(=O)Cn1cnc2c(cnn2C)c1=O)c1ccc(C)cc1 | 861172 | [C][C][C][Branch2][Ring1][Branch2][O][C][=Branch1][C][=O][C][N][C][=N][C][=C][Branch1][#Branch1][C][=N][N][Ring1][Branch1][C][C][Ring1][#Branch2][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | n15cnc2c(cnn2C)c1=O.c16ccc(C)cc1.CCC46.C3(=O)C5.O34 |
COc1cccc(Cn2c(-c3ccc(O)cc3)n[nH]c2=O)c1 | 882917 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=N][NH1][C][Ring1][N][=O][=C][Ring2][Ring1][Ring2] | c14cccc6c1.n15c7n[nH]c1=O.c17ccc(O)cc1.CO4.C56 |
N#Cc1ncn(CC(=O)NC(c2ccccc2)C2CCCC2)c1C#N | 1934695 | [N][#C][C][N][=C][N][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1][C][=Ring2][Ring1][Branch1][C][#N] | N#Cc1ncn5c1C#N.c17ccccc1.C16CCCC1.C5C3=O.C467.N34 |
CC(NC(=O)NCC#Cc1ccccc1)C1CCCO1 | 567966 | [C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][O][Ring1][Branch1] | C5C#Cc1ccccc1.C16CCCO1.CC46.C23=O.N24.N35 |
NC(=O)c1cccc(CNC(=O)Nc2c(F)cccc2F)c1 | 1102364 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][Ring1] | c16c(F)cccc1F.c17cccc8c1.NC7=O.C34=O.C58.N35.N46 |
COc1ccc(C(=O)N2CCCC2)cc1NC(=O)C1CC2C=CC1C2 | 1709574 | [C][O][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N][N][C][=Branch1][C][=O][C][C][C][C][=C][C][Ring1][=Branch1][C][Ring1][Branch1] | c15ccc8cc16.C17CC2C=CC1C2.N13CCCC1.C38=O.C47=O.CO5.N46 |
COc1ccc(NC(=O)c2cc(Cl)ccc2F)cn1 | 278301 | [C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F][C][=N][Ring1][P] | c16cc(Cl)ccc1F.c14ccc5cn1.C36=O.CO4.N35 |
COc1ccc(C2(CNC(=O)CC#N)CCCC2)cc1OC | 1762900 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][Branch1][#Branch2][C][N][C][=Branch1][C][=O][C][C][#N][C][C][C][C][Ring1][N][C][=C][Ring2][Ring1][C][O][C] | c14ccc8cc15.C178CCCC1.C3(=O)CC#N.CO4.C67.N36.O5C |
O=C(N=c1[nH]c2ccccc2[nH]1)c1ccccc1N1CCOCC1 | 830825 | [O][=C][Branch1][#C][N][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1] | O=C4N=c1[nH]c2ccccc2[nH]1.c14ccccc13.N13CCOCC1 |
CNC(=O)CSc1nc(-c2ccccc2)c2c(C)cc(C)nn12 | 347578 | [C][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=N][N][Ring1][P][Ring1][Branch2] | c15nc6c2c(C)cc(C)nn12.c16ccccc1.C3(=O)C4.CN3.S45 |
CCn1cc(CNC(=O)CCn2ncc3ccccc32)c(C)n1 | 781501 | [C][C][N][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Branch1][C][C][=N][Ring2][Ring1][Branch1] | n17ncc2ccccc21.n16cc8c(C)n1.C4(=O)CC7.CC6.C58.N45 |
COC(=O)c1cc(Br)cc(C(=O)OC)n1 | 390652 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=N][Ring1][O] | c14cc(Br)cc5n1.C24=O.C35=O.CO2.O3C |
CCN(CC(C)C#N)C(=O)CN(CC)c1ccccc1C | 1149697 | [C][C][N][Branch1][Branch2][C][C][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][N][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | c17ccccc1C.C4C(C)C#N.C2(=O)C5.N234.N567.CC3.C6C |
Cn1cc(C(=O)N2CCc3ccccc3C2)c2ccccc21 | 234486 | [C][N][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | Cn1cc5c2ccccc21.N14CCc2ccccc2C1.C45=O |
Cc1cccc(NC(=O)COC(=O)CCC(C)C)c1 | 792351 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C][=C][Ring2][Ring1][C] | Cc1cccc5c1.C2(=O)CCC(C)C.C3(=O)C4.N35.O24 |
COCCCNC(=O)C(O)c1ccc(OC)cc1 | 786423 | [C][O][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | c16ccc4cc1.C2(=O)C6O.C3CC5.CO3.N25.O4C |
COc1ccccc1OC(C)C(=O)Nc1ccc(C)cc1 | 138366 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c14ccccc15.c16ccc(C)cc1.C3(C)C2=O.CO4.O35.N26 |
Cc1nccc(CNc2cc(N3CCCC3CO)ncn2)n1 | 1016778 | [C][C][=N][C][=C][C][Branch2][Ring1][=Branch1][C][N][C][=C][C][Branch1][#Branch2][N][C][C][C][C][Ring1][Branch1][C][O][=N][C][=N][Ring1][=N][=N][Ring2][Ring1][Branch1] | Cc1nccc8n1.c15cc6ncn1.N16CCCC17.C48.N45.C7O |
CC(NC(=O)NCCc1ccc2c(c1)OCO2)c1cccs1 | 1642168 | [C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1] | c18ccc2c(c1)OCO2.c17cccs1.CC57.C34=O.C6C8.N35.N46 |
CCC(=O)Nc1cccc(C(=O)N(C)C(C)c2ccccc2)c1 | 644066 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C] | c16cccc7c1.c18ccccc1.CCC3=O.C47=O.N45C.C58C.N36 |
CNC(=O)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 | 884045 | [C][N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][C][Ring1][P] | N15CCN(C2=NS(=O)(=O)c3ccccc32)CC1.C45=O.CN4 |
O=C1CC2(CCN(c3nncs3)C2)CN1c1ccccc1 | 1516044 | [O][=C][C][C][Branch1][S][C][C][N][Branch1][Branch2][C][=N][N][=C][S][Ring1][Branch1][C][Ring1][#Branch2][C][N][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C1CC2(CCN4C2)CN15.c15ccccc1.c14nncs1 |
CCN(C(=O)CNc1c(C)cccc1C)c1ccccc1 | 900203 | [C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16c(C)cccc1C.c15ccccc1.C2(=O)C4.N235.CC3.N46 |
Cc1cc(C(=O)N2CCC3C2CC(=O)N3c2cnn(C)c2)[nH]n1 | 1496172 | [C][C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][NH1][N][=Ring2][Ring1][=Branch1] | N14CCC2C1CC(=O)N26.Cc1cc5[nH]n1.c16cnn(C)c1.C45=O |
CCC(C)NC(=O)CCNC(=O)N1CCc2ccccc2C1 | 776004 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | N15CCc2ccccc2C1.C3(=O)CC7.CCC6C.C45=O.N36.N47 |
O=C(NCc1ccoc1)NCc1cc(Br)cs1 | 626097 | [O][=C][Branch1][#Branch2][N][C][C][C][=C][O][C][=Ring1][Branch1][N][C][C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1] | c16cc(Br)cs1.c17ccoc1.O=C23.N24.C47.N35.C56 |
O=C(NCc1ccc2c(c1)OCO2)Nc1cccc(F)c1 | 64692 | [O][=C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c17ccc2c(c1)OCO2.c16cccc(F)c1.O=C34.N35.C57.N46 |
CCC(NC(=O)NCCc1nnc2n1CCC2)c1cccs1 | 1291350 | [C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1] | c18nnc2n1CCC2.c17cccs1.CCC57.C34=O.C6C8.N35.N46 |
CC(C)C(NC(=O)c1ccco1)C(=O)NCc1n[nH]c2ccccc12 | 1681263 | [C][C][Branch1][C][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c18n[nH]c2ccccc12.CC(C)C5C4=O.c17ccco1.C37=O.N35.N46.C68 |
CC(C)n1cc(NC(=O)NCCc2c[nH]c3cc(F)ccc23)cn1 | 1275179 | [C][C][Branch1][C][C][N][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][C][=C][NH1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=N][Ring2][Ring1][Branch1] | c19c[nH]c2cc(F)ccc12.n18cc7cn1.CC8C.C45=O.C6C9.N47.N56 |
N#Cc1ccccc1-c1ccccc1C(=O)NCCOc1cccnc1 | 1073245 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1] | N#Cc1ccccc17.c17ccccc16.c14cccnc1.C26=O.C5C3.N25.O34 |
COc1ncccc1C(=O)NC(C)Cn1ccnc1 | 601373 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][N][C][=C][N][=C][Ring1][Branch1] | c13ncccc15.n16ccnc1.C4(C)C6.C25=O.CO3.N24 |
COc1cc(COC2CCCN(C(=O)C3CC3)C2)cc(OC)c1 | 1637292 | [C][O][C][=C][C][Branch2][Ring1][=Branch1][C][O][C][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring1][O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c17cc8cc%10c1.C16CCCN4C1.C49=O.C19CC1.CO7.C5%10.O56.O8C |
CCN(C(=O)NCc1ccc(S(N)(=O)=O)cc1)C1CCCCC1 | 579244 | [C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][C][C][C][C][Ring1][=Branch1] | c17ccc(S(N)(=O)=O)cc1.C16CCCCC1.N246.C23=O.CC4.N35.C57 |
CSc1cccc(-n2nnc(CO)c2-c2cccc(C)c2)c1 | 840187 | [C][S][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][N][=N][C][Branch1][Ring1][C][O][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2] | c15cccc4c1.n14nnc3c16.c16cccc(C)c1.CS5.C3O |
CC(C)OCCCNC(=O)c1cnc(-c2ccco2)nc1N | 1132420 | [C][C][Branch1][C][C][O][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][=C][Ring1][O][N] | c17cnc8nc1N.c18ccco1.C5CC6.CC4C.C37=O.O45.N36 |
O=C1CCCN1Cc1nnc2n1CCN(C(=O)C1CCOCC1)C2 | 1492729 | [O][=C][C][C][C][N][Ring1][Branch1][C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=C] | c16nnc2n1CCN3C2.O=C1CCCN15.C14CCOCC1.C34=O.C56 |
CC(=O)N1CCCCCC1c1ccc(Cl)cc1 | 1695345 | [C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | N12CCCCCC13.c13ccc(Cl)cc1.CC2=O |
Cc1ccc(CC(=O)N(C(C)C)C2CCC2)s1 | 1185219 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][C][C][Ring1][Ring2][S][Ring1][S] | Cc1ccc6s1.C6C3=O.C15CCC1.N345.C4(C)C |
COc1ccc(NC(=O)NCCC(=O)Nc2cnn(C)c2)cc1 | 381454 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | c16ccc8cc1.c19cnn(C)c1.C7CC5=O.C34=O.CO6.N38.N47.N59 |
CC1(C)C(NC(=O)CCc2cc(Cl)cs2)C2CCOC21 | 1183870 | [C][C][Branch1][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][C][Cl][=C][S][Ring1][=Branch1][C][C][C][O][C][Ring1][Branch1][Ring2][Ring1][Ring1] | CC1(C)C4C2CCOC21.c15cc(Cl)cs1.C3(=O)CC5.N34 |
Cc1ccc(C(=O)NCCc2nc(C3CCOC3)no2)cc1 | 1752000 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch1][Branch2][C][C][C][O][C][Ring1][Branch1][=N][O][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1] | Cc1ccc6cc1.c17nc8no1.C18CCOC1.C46=O.C5C7.N45 |
Cc1noc(C)c1CN(C)C(=O)c1cc(C(C)C)on1 | 1897367 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][O][N][=Ring1][Branch2] | Cc1noc(C)c16.c14cc5on1.N23C.C24=O.C5(C)C.C36 |
Cc1ccc(-c2cnnc(N)c2C(N)=O)cc1Cl | 1885384 | [C][C][=C][C][=C][Branch1][P][C][=C][N][=N][C][Branch1][C][N][=C][Ring1][#Branch1][C][Branch1][C][N][=O][C][=C][Ring1][S][Cl] | Cc1ccc4cc1Cl.c14cnnc(N)c13.C3(N)=O |
COc1ccc(CC(=O)N2CCN(C(=O)c3ccccc3)CC2)cc1 | 1597339 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1] | c16ccc8cc1.N14CCN5CC1.c17ccccc1.C8C4=O.C57=O.CO6 |
CCC(NC(=O)c1ccc(-n2cncn2)cc1)c1cc(F)ccc1F | 1146266 | [C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | c16cc(F)ccc1F.c15ccc7cc1.n17cncn1.CCC46.C35=O.N34 |
CCOc1ccc(CN2C(=O)C(=O)c3cccc(C)c32)cc1 | 91414 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][Ring1][N][C][=C][Ring2][Ring1][Ring1] | C6N1C(=O)C(=O)c2cccc(C)c21.c15ccc6cc1.CC4.O45 |
O=C1CN(C(=O)c2cc3ccc(OC(F)(F)F)cc3[nH]2)CCN1 | 983672 | [O][=C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][NH1][Ring1][=C][C][C][N][Ring2][Ring1][=Branch1] | c16cc2ccc5cc2[nH]1.O=C1CN4CCN1.O5C(F)(F)F.C46=O |
CC(C)c1ccc(NC(=O)CCn2nnc3ccccc3c2=O)cc1 | 111307 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][=Branch1] | n16nnc2ccccc2c1=O.c17ccc5cc1.C4(=O)CC6.CC7C.N45 |
O=C(NCc1nc(-c2ccccc2F)no1)C1CCCC1 | 1781591 | [O][=C][Branch2][Ring1][Branch1][N][C][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][O][Ring1][N][C][C][C][C][C][Ring1][Branch1] | c17ccccc1F.c16nc7no1.C15CCCC1.O=C35.N34.C46 |
Cc1cccc(OCC(O)Cn2cc(Br)cn2)c1 | 1481097 | [C][C][=C][C][=C][C][Branch2][Ring1][C][O][C][C][Branch1][C][O][C][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1][=C][Ring1][P] | Cc1cccc4c1.n15cc(Br)cn1.C3C(O)C5.O34 |
Cc1c(C(=O)N(C)CC2CCC2)nnn1-c1cccc2ncccc12 | 1335335 | [C][C][=C][Branch1][S][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][Ring1][Ring2][N][=N][N][Ring1][=C][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c17cccc2ncccc12.Cc1c5nnn17.C16CCC1.C35=O.N34C.C46 |
O=C(COC(=O)C1CC2CCCC(C1)C2=O)Nc1ccccc1F | 237551 | [O][=C][Branch2][Ring1][#Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][Branch2][C][Ring1][#Branch1][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | C17CC2CCCC(C1)C2=O.c16ccccc1F.O=C4C5.C37=O.O35.N46 |
Cc1ccc(F)c(NC(=O)COc2ccccc2C#N)c1 | 154608 | [C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][=C][Ring2][Ring1][Ring2] | Cc1ccc(F)c6c1.c15ccccc1C#N.C3(=O)C4.N36.O45 |
CC(=O)Oc1cc(OC(C)=O)c2c(C)c(Cl)c(=O)oc2c1 | 25703 | [C][C][=Branch1][C][=O][O][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][=C][C][Branch1][C][C][=C][Branch1][C][Cl][C][=Branch1][C][=O][O][C][Ring1][=Branch2][=C][Ring1][P] | c15cc6c2c(C)c(Cl)c(=O)oc2c1.CC3=O.C4(C)=O.O35.O46 |
COc1cccc(C(=O)N(CC(F)(F)F)c2ccccn2)c1 | 913108 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | c14cccc7c1.c16ccccn1.C5C(F)(F)F.C37=O.N356.CO4 |
Cc1ccc(OC(C)C(=O)Nc2cccc(N)c2)cc1C | 353270 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1][C] | Cc1ccc5cc1C.c16cccc(N)c1.C4(C)C3=O.O45.N36 |
Cc1cc(C(=O)Nc2ccc(-c3nnco3)cc2)ccc1-n1cncn1 | 1020994 | [C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][=N][N][=C][O][Ring1][Branch1][C][=C][Ring1][O][=C][C][=C][Ring2][Ring1][Ring2][N][C][=N][C][=N][Ring1][Branch1] | Cc1cc6ccc17.c15ccc8cc1.c18nnco1.n17cncn1.C46=O.N45 |
Cc1ccc(CN2CCc3c(COCC4CC4)cncc3C2)s1 | 1492804 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][C][C][=C][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][C][=N][C][=C][Ring1][N][C][Ring1][S][S][Ring2][Ring1][=Branch1] | N17CCc2c%10cncc2C1.Cc1ccc8s1.C19CC1.C78.C5%10.O56.C69 |
CCC(C)(C)NC(=O)CN(C)S(=O)(=O)c1cccs1 | 652178 | [C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | S5(=O)(=O)c1cccs1.CCC3(C)C.C2(=O)C4.N45C.N23 |
CC(C)n1cnnc1SCC(=O)Nc1cccc(Cl)c1 | 114814 | [C][C][Branch1][C][C][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c14cccc(Cl)c1.n15cnnc16.C3C2=O.CC5C.S36.N24 |
O=c1onc(-c2ccccc2)n1Cc1ccc(-n2cccn2)cc1 | 857384 | [O][=C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O] | O=c1onc6n13.c14ccc5cc1.c16ccccc1.n15cccn1.C34 |
COC(=O)CNc1ccc2nc3n(c(=O)c2c1)CCC3 | 655693 | [C][O][C][=Branch1][C][=O][C][N][C][=C][C][=C][N][=C][N][Branch1][O][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][O][C][C][C][Ring1][=Branch2] | c16ccc2nc3n(c(=O)c2c1)CCC3.C4(=O)C5.CO4.N56 |
C#CCN1CCN(CC(=O)N2CCC(C)CC2)CC1 | 1367575 | [C][#C][C][N][C][C][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring1][S] | N14CCN5CC1.N13CCC(C)CC1.C5C3=O.C#CC4 |
COc1ccc(C(O)CNS(=O)(=O)N(C)C)cc1C | 709931 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][Branch1][C][O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][S][C] | c12ccc4cc1C.N3S(=O)(=O)N(C)C.C4(O)C3.CO2 |
Cc1ccsc1CN(C)C(=O)CCn1c(=O)oc2ccccc21 | 1602198 | [C][C][C][=C][S][C][=Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | n15c(=O)oc2ccccc21.Cc1ccsc16.C3(=O)CC5.N34C.C46 |
CCN(C)C(=O)CCc1c(C)nc2cc(C)nn2c1C | 990471 | [C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=Ring1][O][C] | c15c(C)nc2cc(C)nn2c1C.C3(=O)CC5.N34C.CC4 |
Cn1c(CNC(=O)c2cc(Cl)ccn2)nnc1C1CCC1 | 1562154 | [C][N][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=N][Ring1][#Branch1][=N][N][=C][Ring1][S][C][C][C][C][Ring1][Ring2] | Cn1c6nnc17.c15cc(Cl)ccn1.C17CCC1.C35=O.C46.N34 |
COc1ccc(NC(=O)c2cscn2)cc1OC1CCCC1 | 852697 | [C][O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][S][C][=N][Ring1][Branch1][C][=C][Ring1][=C][O][C][C][C][C][C][Ring1][Branch1] | c15ccc7cc16.c18cscn1.C14CCCC1.C38=O.CO5.N37.O46 |
COc1ccc(C(=O)N2CCCC(CN3CCOCC3)C2)c(O)c1 | 956969 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=N][C][Branch1][C][O][=C][Ring2][Ring1][=Branch1] | c15ccc7c(O)c1.N14CCCC8C1.N16CCOCC1.C47=O.CO5.C68 |
CC(C)CC(=O)Nc1nc(-c2cccnc2)cs1 | 1822666 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][S][Ring1][O] | CC(C)CC3=O.c14nc5cs1.c15cccnc1.N34 |
Cc1cc(C)n(CCOC(=O)CCc2cscn2)n1 | 1203543 | [C][C][C][=C][Branch1][C][C][N][Branch1][P][C][C][O][C][=Branch1][C][=O][C][C][C][=C][S][C][=N][Ring1][Branch1][N][=Ring2][Ring1][C] | Cc1cc(C)n5n1.C3(=O)CC6.c16cscn1.C5C4.O34 |
CN(C)c1cccc(CNC(=O)CC(F)(F)F)c1 | 824307 | [C][N][Branch1][C][C][C][=C][C][=C][C][Branch1][S][C][N][C][=Branch1][C][=O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#C] | c14cccc5c1.C2(=O)CC(F)(F)F.CN4C.C35.N23 |
CCNC(=O)CNC(=O)NC(C)Cc1ccccc1F | 885821 | [C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c18ccccc1F.C2(=O)C6.C7(C)C8.C34=O.CC5.N25.N36.N47 |
CCC(C)NC(=O)CNC(=O)c1ccc(N2CCCC2=O)cc1 | 261755 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N] | c17ccc8cc1.N18CCCC1=O.CCC5C.C3(=O)C6.C47=O.N35.N46 |
CC1COC(CO)CN1C(=O)C1(O)Cc2ccccc2C1 | 1430656 | [C][C][C][O][C][Branch1][Ring1][C][O][C][N][Ring1][Branch2][C][=Branch1][C][=O][C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | C14(O)Cc2ccccc2C1.CC1COC5CN13.C34=O.C5O |
CC(=O)Nc1nc(-c2ccc(Br)cc2)c(C)s1 | 1766116 | [C][C][=Branch1][C][=O][N][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=C][Branch1][C][C][S][Ring1][=N] | c14nc5c(C)s1.c15ccc(Br)cc1.CC3=O.N34 |
NC(Cc1ccc(F)cc1)C(=O)NCC1CCCO1 | 1899985 | [N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1] | c15ccc(F)cc1.NC(C5)C2=O.C14CCCO1.N23.C34 |
O=c1c2cnn(-c3ccccc3)c2ncn1Cc1cccc(Cl)c1 | 107611 | [O][=C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][=C][N][Ring1][#C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | O=c1c2cnn6c2ncn14.c15cccc(Cl)c1.c16ccccc1.C45 |
CCOCc1ccc(CNC(=O)c2c[nH]c3cccc(F)c23)cc1 | 1382071 | [C][C][O][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch2][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | c18c[nH]c2cccc(F)c12.c19ccc%10cc1.C48=O.CC5.O56.C69.C7%10.N47 |
Cc1noc(C)c1CC(C)C(=O)Nc1cccc(-c2cn[nH]c2)c1 | 1389260 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][=C][Ring1][O] | Cc1noc(C)c15.c14cccc6c1.C5C(C)C3=O.c16cn[nH]c1.N34 |
CCCCC(=O)Nc1ccc2c(c1)n(C)c(=O)c(=O)n2C | 348052 | [C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Ring1][#Branch2][C] | c14ccc2c(c1)n(C)c(=O)c(=O)n2C.CCCCC3=O.N34 |
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