SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
O=C(c1cccnc1)N1CCC2(CC(Nc3ncccn3)CO2)C1 | 1491226 | [O][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][C][C][C][Branch1][#Branch2][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][O][Ring1][N][C][Ring1][S] | N14CCC2(CC6CO2)C1.c17cccnc1.c15ncccn1.O=C47.N56 |
O=C(C1CCOCC1)N1CCCC(c2nnc3n2CCCCC3)C1 | 1211220 | [O][=C][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][N][C][C][C][C][Branch1][#C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][C][Ring1][S] | c16nnc2n1CCCCC2.N14CCCC6C1.C15CCOCC1.O=C45 |
COC(=O)c1cc(-c2c(C)cc(O)cc2C)nn1-c1ccccn1 | 1259180 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][S][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][=N][N][Ring1][=C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c16c(C)cc(O)cc1C.c14cc6nn15.c15ccccn1.C34=O.CO3 |
CN(C(=O)NCCCN1CCCC1=O)C1CCCCCC1 | 1535821 | [C][N][Branch1][P][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][C][C][C][C][C][C][Ring1][#Branch1] | C15CCCCCC1.N16CCCC1=O.C4CC6.CN25.C23=O.N34 |
CCCC(NC(=O)c1ccccc1C)c1nnc2ccccn12 | 938852 | [C][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | c16nnc2ccccn12.c15ccccc1C.CCCC46.C35=O.N34 |
COc1ccc(-c2csc3ncnc(N4CCC4)c23)cc1 | 240021 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][S][C][=N][C][=N][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring2][=C][Ring1][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | c17csc2ncnc6c12.c15ccc7cc1.N16CCC1.CO5 |
CCOC(=O)CC(C)CNC(=O)N1CCC2CCCCC21 | 1736426 | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][Ring1][=Branch1][Ring1][=Branch2] | N15CCC2CCCCC21.C3(=O)CC(C)C7.C45=O.CC6.O36.N47 |
COc1ccc(CC(=O)N2CCC3(CC2)CC(OC)CO3)cc1 | 1928557 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][Branch1][Ring1][O][C][C][O][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1] | N14CCC2(CC1)CC5CO2.c16ccc7cc1.C7C4=O.CO6.O5C |
CNc1nc(-c2c(C)cc(C)n(C3CCCC3)c2=O)cs1 | 1249420 | [C][N][C][=N][C][Branch2][Ring1][=Branch2][C][=C][Branch1][C][C][C][=C][Branch1][C][C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][=N][=O][=C][S][Ring2][Ring1][Ring1] | c16c(C)cc(C)n5c1=O.c14nc6cs1.C15CCCC1.CN4 |
CCC(C)NC(=O)c1cnn2c(-c3ccc(C)c(C)c3)ccnc12 | 492067 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=N][N][C][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][=C][C][=N][C][=Ring1][P][Ring1][=C] | c16cnn2c7ccnc12.c17ccc(C)c(C)c1.CCC5C.C46=O.N45 |
COc1c(F)cc(NC(=O)Nc2ccc3c(c2)CC(=O)N3)cc1F | 1048811 | [C][O][C][=C][Branch1][C][F][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1][F] | c18ccc2c(c1)CC(=O)N2.c16c(F)cc7cc1F.C45=O.CO6.N47.N58 |
COC(=O)C(C)NC(C)c1c(C)nc(C)[nH]c1=O | 492333 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][Branch1][C][C][C][=C][Branch1][C][C][N][=C][Branch1][C][C][NH1][C][Ring1][Branch2][=O] | c15c(C)nc(C)[nH]c1=O.C2(=O)C3C.C45C.CO2.N34 |
CCNS(=O)(=O)c1ccc(Cl)c(Cl)c1 | 52213 | [C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | S3(=O)(=O)c1ccc(Cl)c(Cl)c1.CC2.N23 |
COc1ccc(F)cc1NC(=O)NC1(CO)CCCCCC1 | 1504293 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][C][C][C][C][Ring1][=Branch2] | c14ccc(F)cc16.C157CCCCCC1.C23=O.CO4.N26.N35.C7O |
CC(NC(=O)COc1cccc(-n2cnnn2)c1)c1cccs1 | 1597909 | [C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][O][C][=C][C][=C][S][Ring1][Branch1] | c15cccc8c1.n18cnnn1.c17cccs1.C3(=O)C4.CC67.N36.O45 |
O=C(c1ccsc1)N1CCc2onc(Cn3cccc3)c2C1 | 1518930 | [O][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][N][C][C][C][O][N][=C][Branch1][=Branch2][C][N][C][=C][C][=C][Ring1][Branch1][C][=Ring1][O][C][Ring1][#C] | N14CCc2onc7c2C1.c15ccsc1.n16cccc1.O=C45.C67 |
Cn1c(CN2C(=O)c3ccccc3S2(=O)=O)cc(=O)n(C)c1=O | 211813 | [C][N][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][=Branch1][C][=O][=O][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring2][Ring1][Branch1][=O] | N14C(=O)c2ccccc2S1(=O)=O.Cn1c5cc(=O)n(C)c1=O.C45 |
CN(Cc1cc(C(N)=O)cs1)C1CCCN(c2ccccc2)C1 | 1745224 | [C][N][Branch1][S][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][S][Ring1][Branch2][C][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] | C15CCCN4C1.c17cc6cs1.c14ccccc1.CN35.C6(N)=O.C37 |
CN(C)C(=O)CN(C)C(=O)c1cc2ccccc2[nH]1 | 167381 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c16cc2ccccc2[nH]1.C3(=O)C5.CN3C.N45C.C46=O |
Cc1oc2ncn(C)c(=O)c2c1C(=O)Nc1nccs1 | 386236 | [C][C][O][C][N][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][C][=Ring1][O][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1] | Cc1oc2ncn(C)c(=O)c2c15.c14nccs1.C35=O.N34 |
CC(Sc1nncn1C)C(=O)Nc1cccc2ncccc12 | 357742 | [C][C][Branch1][#Branch2][S][C][=N][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c15cccc2ncccc12.c16nncn1C.CC4C3=O.S46.N35 |
Cc1nnsc1C(=O)Nc1cc(N2CCC(C)CC2)ncn1 | 1148984 | [C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][N][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=N][C][=N][Ring1][=N] | c14cc5ncn1.N15CCC(C)CC1.Cc1nnsc16.C36=O.N34 |
Cc1ccc(CCC(=O)OCCN2CCOC2=O)cc1 | 1065231 | [C][C][=C][C][=C][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][O][C][C][N][C][C][O][C][Ring1][Branch1][=O][C][=C][Ring2][Ring1][Ring1] | Cc1ccc6cc1.N15CCOC1=O.C6CC3=O.C4C5.O34 |
CC(NC(=O)NCCOc1ccccc1)c1ccc2c(c1)OCO2 | 752310 | [C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c19ccc2c(c1)OCO2.c16ccccc1.CC79.C34=O.C8C5.N37.N48.O56 |
CC1CCN(C(=O)CSc2ncn(-c3ccccc3)n2)CC1 | 106313 | [C][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][S][C][N][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][C][C][Ring2][Ring1][Branch1] | CC1CCN4CC1.c17ncn6n1.c16ccccc1.C4(=O)C5.S57 |
COc1cccc2cc(C(=O)NC(C(N)=O)C(C)(C)C)oc12 | 1728813 | [C][O][C][=C][C][=C][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][C][Branch1][C][C][C][O][C][Ring2][Ring1][Ring2][=Ring1][S] | c14cccc2cc6oc12.C5(C(N)=O)C(C)(C)C.C36=O.CO4.N35 |
CCCOC(=O)N1CCCn2nc(C(=O)Nc3ccccc3)cc2C1 | 880678 | [C][C][C][O][C][=Branch1][C][=O][N][C][C][C][N][N][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][Ring2][Ring1][Ring1] | N15CCCn2nc9cc2C1.c18ccccc1.CCC7.C45=O.C69=O.O47.N68 |
CNC(=O)NCC(=O)N(C)CCOc1cccc(Cl)c1 | 1335738 | [C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c16cccc(Cl)c1.C7C4=O.C23=O.N48C.C8C5.CN2.N37.O56 |
CCN(CC(C)C#N)C(=O)c1cc2ccccc2n1C | 665860 | [C][C][N][Branch1][Branch2][C][C][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C] | c16cc2ccccc2n1C.C5C(C)C#N.N345.C36=O.CC4 |
COc1ccc(-n2ccc(C(=O)Nc3cnccc3C(N)=O)n2)cc1 | 1704621 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][N][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][=N][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | c15ccc9cc1.c16cnccc18.n19ccc7n1.C47=O.C8(N)=O.CO5.N46 |
CNC(=O)C1COC2CN(Cc3nccs3)CC21 | 1752894 | [C][N][C][=Branch1][C][=O][C][C][O][C][C][N][Branch1][=Branch2][C][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][O][Ring1][=C] | C16COC2CN5CC12.c17nccs1.C46=O.CN4.C57 |
N#Cc1cccc(COc2ccc3ccc(=O)oc3c2)c1 | 91222 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][O][C][=C][C][=C][C][=C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][O][=C][Ring2][Ring1][Ring1] | c15ccc2ccc(=O)oc2c1.N#Cc1cccc6c1.C46.O45 |
CC1(NC(=O)Cc2ccc(-n3cnnn3)cc2)Cc2ccccc2C1 | 1433959 | [C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2] | CC15Cc2ccccc2C1.c16ccc7cc1.n17cnnn1.C4(=O)C6.N45 |
CC(C)C(C)(C#N)NC(=O)CN(C)Cc1ncnn1C | 1022358 | [C][C][Branch1][C][C][C][Branch1][C][C][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][C][=N][C][=N][N][Ring1][Branch1][C] | CC(C)C3(C)C#N.c16ncnn1C.C2(=O)C4.N45C.N23.C56 |
Cc1n[nH]c(CCC(=O)N2CCOC(CCCc3ccccc3)C2)n1 | 513258 | [C][C][=N][NH1][C][Branch2][Ring1][N][C][C][C][=Branch1][C][=O][N][C][C][O][C][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=N][Ring2][Ring1][Branch2] | N14CCOC5C1.Cc1n[nH]c6n1.c17ccccc1.C6CC4=O.C5CC7 |
CCCS(=O)(=O)N1CCCC(C(=O)Oc2cccc(F)c2)C1 | 1714591 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][P][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][S] | N15CCCC6C1.c14cccc(F)c1.CCCS5(=O)=O.C36=O.O34 |
CCc1noc(CC)c1CNC(=O)c1cccc(OC)c1O | 1302626 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O] | c15cccc3c1O.c16noc7c18.C25=O.CC6.C7C.C48.N24.O3C |
CN(C)c1ccc(NC(=O)Cc2ccccc2F)nc1 | 695139 | [C][N][Branch1][C][C][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][=C][Ring1][P] | c15ccc4nc1.c16ccccc1F.C3(=O)C6.CN5C.N34 |
CCCCC(=O)Nc1cc(C(=O)N2CCCCC2)cn(C)c1=O | 1640626 | [C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][N][Branch1][C][C][C][Ring1][#C][=O] | c15cc6cn(C)c1=O.CCCCC3=O.N14CCCCC1.C46=O.N35 |
O=C(NCCc1nc[nH]n1)Nc1nc(-c2ccccc2)ns1 | 1894673 | [O][=C][Branch1][O][N][C][C][C][N][=C][NH1][N][=Ring1][Branch1][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][S][Ring1][O] | c16nc8ns1.c18ccccc1.c17nc[nH]n1.O=C34.C5C7.N35.N46 |
c1ccc(Cn2ccnc2CCNCc2ccccn2)cc1 | 1094593 | [C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=C][N][=C][Ring1][Branch1][C][C][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | c1ccc8cc1.n15ccnc16.c17ccccn1.C6C3.C58.N34.C47 |
CCC(CC)NC(=O)c1ccccc1SCC(N)=O | 963541 | [C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][Branch1][C][N][=O] | c15ccccc16.CCC3CC.C4C(N)=O.C25=O.N23.S46 |
CCN(CC)c1ccc(C(=O)c2cccn2C)cc1 | 1774984 | [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][C][=C][Ring1][=C] | c15ccc7cc1.c16cccn1C.N345.C67=O.CC3.C4C |
CN1CCN(C(=O)CCCc2cn[nH]c2)C(c2ccccc2)C1 | 1751924 | [C][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][C][C][=N][NH1][C][=Ring1][Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1] | CN1CCN3C5C1.C3(=O)CCC4.c15ccccc1.c14cn[nH]c1 |
O=C(NCC(O)c1ccc(Cl)cc1Cl)c1cccc(F)c1 | 1201525 | [O][=C][Branch2][Ring1][Ring1][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c15ccc(Cl)cc1Cl.c14cccc(F)c1.C3C5O.O=C24.N23 |
Cc1cc(NCCn2cncn2)n2c(nc3ccccc32)c1C#N | 442751 | [C][C][C][=C][Branch1][O][N][C][C][N][C][=N][C][=N][Ring1][Branch1][N][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=Ring2][Ring1][Branch1][C][#N] | Cc1cc5n2c(nc3ccccc32)c1C#N.n16cncn1.C4C6.N45 |
CCOC(=O)c1c(S(=O)(=O)N2CCOCC2)nn(C)c1C | 785191 | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=N][N][Branch1][C][C][C][=Ring1][#C][C] | c16c(S5(=O)=O)nn(C)c1C.N15CCOCC1.C36=O.CC4.O34 |
O=C(CCc1ccccc1)C1CCCN(C(=O)N2CCCC2)C1 | 1871012 | [O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Ring1][=N] | C15CCCN3C1.c16ccccc1.O=C5CC6.N14CCCC1.C34=O |
COCCC1(CO)CCCN(C(=O)CCn2cc(Cl)cn2)C1 | 1416212 | [C][O][C][C][C][Branch1][Ring1][C][O][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][N][C][=C][Branch1][C][Cl][C][=N][Ring1][=Branch1][C][Ring2][Ring1][C] | C167CCCN3C1.n15cc(Cl)cn1.C3(=O)CC5.C4C6.CO4.C7O |
Cc1nc2cc3c(cc2n1Cc1ccccc1C#N)OCO3 | 1808332 | [C][C][=N][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][O][C][O][Ring1][P] | Cc1nc2cc3c(cc2n14)OCO3.c15ccccc1C#N.C45 |
O=C(Nc1ccc(Cl)cc1)Oc1ccccc1N1CCCC1=O | 298577 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][=O] | c15ccc(Cl)cc1.c14ccccc16.N16CCCC1=O.O=C23.N35.O24 |
COCC(NC(=O)c1sc2cccc(F)c2c1C)C(N)=O | 1325894 | [C][O][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][C][Branch1][C][N][=O] | c16sc2cccc(F)c2c1C.C4C5C(N)=O.C36=O.CO4.N35 |
Cc1nc(-c2cccc(CNC(=O)CCCc3cccs3)c2)n[nH]1 | 1373410 | [C][C][=N][C][Branch2][Ring1][N][C][=C][C][=C][C][Branch1][P][C][N][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][C][=N][NH1][Ring2][Ring1][#Branch1] | c18cccc7c1.Cc1nc8n[nH]1.C4(=O)CCC6.c16cccs1.C57.N45 |
COc1ccc(CN2CCN(C(=O)c3cnccn3)CC2)cn1 | 874099 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=C][C][=N][Ring2][Ring1][Branch1] | c15ccc8cn1.N16CCN4CC1.c17cnccn1.C47=O.CO5.C68 |
CCCCNC(=O)C(C)n1cnc2c1c(=O)n(C)c(=O)n2C | 364806 | [C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C] | n15cnc2c1c(=O)n(C)c(=O)n2C.C3(=O)C5C.CCCC4.N34 |
CC=CCOC(=O)CSc1nncn1-c1ccc(C)cc1 | 860063 | [C][C][=C][C][O][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c16ccc(C)cc1.c17nncn16.C2(=O)C4.C=5C3.CC=5.O23.S47 |
CCC(C)(C)NC(=O)c1ccc(OCC(N)=O)c(OC)c1 | 725227 | [C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][N][=O][C][Branch1][Ring1][O][C][=C][Ring1][=N] | c17ccc4c5c1.CCC6(C)C.C3C(N)=O.C27=O.N26.O34.O5C |
CCc1cc(C2CCCN2C(=O)c2ccc(F)cc2)on1 | 347508 | [C][C][C][C][=C][Branch2][Ring1][#Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][N][=Ring2][Ring1][Ring1] | c14ccc(F)cc1.c15cc6on1.C16CCCN13.C34=O.CC5 |
CC(NC(=O)NCC(C)(C)O)c1noc(-c2ccc(Cl)cc2)n1 | 1721679 | [C][C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][O][C][=N][O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][N] | c18ccc(Cl)cc1.c17noc8n1.C6C(C)(C)O.CC57.C34=O.N35.N46 |
Cc1ccc(CNC(=O)NCc2nc(C)c(C)s2)c(N(C)C)c1 | 1901246 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc9c7c1.c18nc(C)c(C)s1.C34=O.N7(C)C.C59.N35.N46.C68 |
COc1ccc(CNC(=O)c2cn3ccsc3n2)c(F)c1F | 1741277 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2][C][Branch1][C][F][=C][Ring2][Ring1][Ring1][F] | c15ccc8c(F)c1F.c17cn2ccsc2n1.C47=O.CO5.C68.N46 |
CSc1ccc(NS(=O)(=O)c2cc(C)ccc2O)cc1 | 644275 | [C][S][C][=C][C][=C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][=C][Ring2][Ring1][C] | S3(=O)(=O)c1cc(C)ccc1O.c15ccc4cc1.CS5.N34 |
CCOC(=O)c1nn(-c2ccc3ccccc3n2)c(N)c1C#N | 1257690 | [C][C][O][C][=Branch1][C][=O][C][=N][N][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][Branch1][C][N][=C][Ring1][S][C][#N] | c17ccc2ccccc2n1.c16nn7c(N)c1C#N.C46=O.CC5.O45 |
CCNC(=O)c1csc(-c2ccc(F)cc2)n1 | 1533238 | [C][C][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][N] | c16ccc(F)cc1.c15csc6n1.C35=O.CC4.N34 |
CCOC(=O)c1cncc(N(C)c2ccc(OC)cc2)c1 | 1252493 | [C][C][O][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][P][N][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=C][Ring1][S] | c18cncc6c1.c17ccc5cc1.C38=O.N67C.CC4.O34.O5C |
NC(=O)c1ccc(NC(=O)CCc2nc(-c3cccs3)no2)cc1 | 163648 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1] | c16ccc5cc1.c17nc8no1.C4(=O)CC7.c18cccs1.NC6=O.N45 |
CCC(NC(=O)NCc1ccc(OC)c(OC)c1)c1ccc(C)cc1 | 1793540 | [C][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c19ccc4c5c1.c18ccc(C)cc1.CCC68.C23=O.N26.N37.C79.O4C.O5C |
CC(C)(C)CC(=O)NCCCn1cc(Br)cn1 | 399023 | [C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1] | CC(C)(C)CC2=O.n14cc(Br)cn1.C3CC4.N23 |
Cc1cccnc1Cn1cnc(-c2ccccc2)c1-c1ccoc1 | 917161 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][O][C][C][=C][O][C][=Ring1][Branch1] | Cc1cccnc14.n13cnc5c16.c15ccccc1.c16ccoc1.C34 |
O=C(NCc1ccccc1)c1cc(C(=O)C2CCCCC2)c[nH]1 | 45771 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][=C][NH1][Ring1][=N] | c18ccccc1.c15cc7c[nH]1.C16CCCCC1.O=C35.C67=O.N34.C48 |
Cc1ccc(NCC(=O)NCC(F)(F)F)c(C)c1 | 527078 | [C][C][=C][C][=C][Branch1][P][N][C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][C][=C][Ring1][P] | Cc1ccc5c(C)c1.C4C(F)(F)F.C3C2=O.N35.N24 |
O=C(Cc1ccc(F)cc1)OCc1nnnn1-c1ccccc1 | 295903 | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccc(F)cc1.c14nnnn16.c16ccccc1.O=C2C5.O23.C34 |
O=C(Cc1ccsc1)N1CCC2C1CCN2c1ncccn1 | 1509957 | [O][=C][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][N][C][C][C][C][Ring1][Branch1][C][C][N][Ring1][Branch1][C][=N][C][=C][C][=N][Ring1][=Branch1] | N13CCC2C1CCN24.c14ncccn1.c15ccsc1.O=C3C5 |
CC(c1ccc(F)cc1)N(C)C(=O)c1cnccn1 | 738121 | [C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1] | c15ccc(F)cc1.c14cnccn1.CC35.N23C.C24=O |
CC1(C)CN(C(=O)NC2CCc3cc(F)ccc32)CCO1 | 1759730 | [C][C][Branch1][C][C][C][N][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][O][Ring2][Ring1][Ring2] | N5C1CCc2cc(F)ccc21.CC1(C)CN4CCO1.C45=O |
CC1CCCCN1S(=O)(=O)N(C)CC1COc2ccccc2O1 | 1628642 | [C][C][C][C][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | CC1CCCCN1S(=O)(=O)N3C.C14COc2ccccc2O1.C34 |
Cc1csc(C2CCCCN2C(=O)Cn2cncn2)n1 | 1016317 | [C][C][=C][S][C][Branch2][Ring1][Branch1][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=N][C][=N][Ring1][Branch1][=N][Ring2][Ring1][Ring1] | C15CCCCN13.Cc1csc5n1.n14cncn1.C3(=O)C4 |
Cn1nccc1C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1 | 104531 | [C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | c15ccc(S(N)(=O)=O)cc1.Cn1nccc16.C4C3=O.C26=O.O24.N35 |
COc1ccc(NC(=O)c2c[nH]c3nc(-c4ccccc4)ccc23)cn1 | 1503326 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][NH1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Ring1][N][C][=N][Ring2][Ring1][Branch2] | c18c[nH]c2nc9ccc12.c16ccc7cn1.c19ccccc1.C58=O.CO6.N57 |
Cc1nnc(SCc2ccccc2C(F)(F)F)n1CC(N)=O | 1450599 | [C][C][=N][N][=C][Branch2][Ring1][Ring1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][Ring1][P][C][C][Branch1][C][N][=O] | Cc1nnc7n14.c15ccccc16.C6(F)(F)F.C4C(N)=O.S37.C35 |
Cc1nc(SC(C(=O)N2CC(C)CC(C)C2)C(C)C)oc1C | 1057874 | [C][C][N][=C][Branch2][Ring1][=N][S][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Branch1][C][C][C][Ring1][Branch2][C][Branch1][C][C][C][O][C][=Ring2][Ring1][Ring2][C] | N13CC(C)CC(C)C1.Cc1nc5oc1C.C4(C3=O)C(C)C.S45 |
Cc1ccc2nc(NC(=O)CCC(=O)NC(C)C)sc2c1 | 1590644 | [C][C][=C][C][=C][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][S][C][Ring1][S][=C][Ring2][Ring1][Ring2] | Cc1ccc2nc6sc2c1.C3(=O)CCC4=O.C5(C)C.N36.N45 |
CCn1ccc2cc(NC(=O)CCNC(=O)C(C)(C)C)ccc21 | 812926 | [C][C][N][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1] | n17ccc2cc6ccc21.C4(=O)C(C)(C)C.C3(=O)CC5.CC7.N36.N45 |
CN1CCN(C(=O)c2cnc(-c3ccco3)nc2N)CC1 | 1138316 | [C][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][=C][Ring1][O][N][C][C][Ring2][Ring1][Ring2] | c15cnc6nc1N.CN1CCN4CC1.c16ccco1.C45=O |
CCN(CCC(=O)OC)C(=O)c1cccc(N(C)C)c1 | 500535 | [C][C][N][Branch1][=Branch2][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2] | c17cccc6c1.C5CC2=O.N345.C37=O.N6(C)C.CC4.O2C |
CCN(CC)C(=O)CCNS(=O)(=O)c1c(C)cc(C)cc1C | 623850 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C] | S6(=O)(=O)c1c(C)cc(C)cc1C.C2(=O)CC5.N234.CC3.C4C.N56 |
CCOc1cc(C#N)ccc1OS(=O)(=O)c1cccc(C#N)c1 | 284927 | [C][C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | O4S(=O)(=O)c1cccc(C#N)c1.c13cc(C#N)ccc14.CC2.O23 |
COc1ccc(C)cc1NC(=O)C12CCC(C1)C(C)(C)C2=O | 175974 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][=O] | C126CCC(C1)C(C)(C)C2=O.c14ccc(C)cc15.C36=O.CO4.N35 |
O=C(Nc1nncs1)N1CCN(CCc2ccccc2)CC1 | 580697 | [O][=C][Branch1][=Branch2][N][C][=N][N][=C][S][Ring1][Branch1][N][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C] | N14CCN5CC1.c17ccccc1.c16nncs1.O=C34.C5C7.N36 |
CC(=O)c1ccc(OCC(=O)N2CCCC2c2ccc[nH]2)cc1 | 1227181 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][NH1][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2] | c16ccc5cc1.N13CCCC17.c17ccc[nH]1.C4C3=O.CC6=O.O45 |
CC1CCN(C(=O)C(O)c2ccc(F)cc2)CC1 | 786333 | [C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][P] | CC1CCN3CC1.c14ccc(F)cc1.C3(=O)C4O |
CCn1nnnc1-c1cccc(NCc2nsc(N(C)C)n2)c1 | 1341856 | [C][C][N][N][=N][N][=C][Ring1][Branch1][C][=C][C][=C][C][Branch1][P][N][C][C][=N][S][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][Branch2][=C][Ring1][S] | c18cccc5c1.n16nnnc18.c17nsc4n1.N4(C)C.CC6.N35.C37 |
C=CCOc1c(Cl)cc(C(=O)NCCNC(C)=O)cc1Cl | 757045 | [C][=C][C][O][C][=C][Branch1][C][Cl][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][N][C][Branch1][C][C][=O][C][=C][Ring1][S][Cl] | c15c(Cl)cc8cc1Cl.C=CC4.C28=O.C6C7.C3(C)=O.O45.N26.N37 |
CCc1nc2scc(-c3ccc(OC)cc3)c2c(=O)[nH]1 | 651808 | [C][C][C][=N][C][S][C][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Ring1][=N][C][=Branch1][C][=O][NH1][Ring2][Ring1][C] | c15nc2scc6c2c(=O)[nH]1.c16ccc4cc1.CC5.O4C |
CC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C)C2)c1C | 29067 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][=C][Ring1][#C][C] | c15c(C)[nH]c4c1C.N13CCCC(C)C1.CC5=O.C34=O |
CCOc1ccccc1-c1cn2ccc(CO)cc2n1 | 473406 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][C][=C][C][Branch1][Ring1][C][O][=C][C][Ring1][Branch2][=N][Ring1][O] | c16cn2ccc5cc2n1.c14ccccc16.CC3.O34.C5O |
O=C(c1ccc2nccn2c1)N1CC(c2ccccn2)C1 | 1420379 | [O][=C][Branch1][=C][C][C][=C][C][=N][C][=C][N][Ring1][Branch1][C][=Ring1][=Branch2][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][#Branch2] | c14ccc2nccn2c1.c15ccccn1.N13CC5C1.O=C34 |
O=C(Nc1ccccc1F)N(Cc1cccs1)CC1CCCO1 | 201732 | [O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][C][C][C][O][Ring1][Branch1] | c16ccccc1F.c18cccs1.C17CCCO1.O=C23.N345.N26.C48.C57 |
CN(CC(=O)N1CCOc2ccc(F)cc21)C(=O)OC(C)(C)C | 1308193 | [C][N][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | N14CCOc2ccc(F)cc21.C7C4=O.C6(C)(C)C.CN57.C35=O.O36 |
NC(=O)CNC(=O)c1c(Cl)cccc1Oc1ccccc1Cl | 1022026 | [N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c16c3cccc1Cl.c14ccccc1Cl.NC(=O)C5.C26=O.N25.O34 |
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