SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1nccc(NC(=O)NC2CCC(O)CC2)c1Cl | 1552208 | [C][C][=N][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][=C][Ring1][P][Cl] | Cc1nccc5c1Cl.C16CCC(O)CC1.C34=O.N35.N46 |
CCN(CC(C)C#N)C(=O)c1ccc(Cl)cc1 | 641312 | [C][C][N][Branch1][Branch2][C][C][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15ccc(Cl)cc1.C4C(C)C#N.N234.C25=O.CC3 |
NC(=O)c1cccc(OCCC(=O)NCC#Cc2ccccc2)c1 | 1355809 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][O][C][C][C][=Branch1][C][=O][N][C][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | C6C#Cc1ccccc1.c17cccc5c1.C4CC3=O.NC7=O.O45.N36 |
O=C(c1cnns1)N1CCCC1c1ccc2c(c1)OCCCO2 | 745149 | [O][=C][Branch1][Branch2][C][=C][N][=N][S][Ring1][Branch1][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2] | c15ccc2c(c1)OCCCO2.N13CCCC15.c14cnns1.O=C34 |
COC(=O)COc1cccc(CNC(=O)N2CCC(C)CC2C)c1 | 1161264 | [C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | N15CCC(C)CC1C.c17cccc9c1.C3(=O)C6.C45=O.CO3.O67.C89.N48 |
CCc1ccccc1NC(=O)Cn1nnc(-c2ccncc2)n1 | 97089 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][Ring1][O] | c16ccccc14.n15nnc7n1.c17ccncc1.C3(=O)C5.CC6.N34 |
CCCOc1ccc(CNC(=O)c2ccncc2F)cc1 | 1180746 | [C][C][C][O][C][=C][C][=C][Branch1][S][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][F][C][=C][Ring1][P] | c15ccc8cc1.c17ccncc1F.CCC4.C37=O.O45.C68.N36 |
CC(C)CCC(C)NC(=O)COc1cccc(N)c1 | 503115 | [C][C][Branch1][C][C][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1] | CC(C)CCC5C.c14cccc(N)c1.C2(=O)C3.N25.O34 |
O=C(NCc1cscn1)c1ccc2c(c1)CCC2 | 719508 | [O][=C][Branch1][#Branch2][N][C][C][=C][S][C][=N][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | c15ccc2c(c1)CCC2.c16cscn1.O=C35.N34.C46 |
CN(C)C(=O)c1cc(Cl)cc(Br)c1 | 1115794 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Br][=C][Ring1][Branch2] | c13cc(Cl)cc(Br)c1.CN2C.C23=O |
O=C(Nc1cccc(Cl)c1)N1CC(c2nc(C3CC3)no2)C1 | 1691364 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][Branch1][#C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][C][Ring1][N] | c16cccc(Cl)c1.c17nc8no1.N15CC7C1.O=C45.C18CC1.N46 |
O=C(NC1CCc2ccccc21)C1CCN(c2cn[nH]c(=O)c2)CC1 | 876834 | [O][=C][Branch1][#C][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][C][N][Branch1][N][C][C][=N][NH1][C][=Branch1][C][=O][C][=Ring1][#Branch1][C][C][Ring1][=N] | N3C1CCc2ccccc21.C15CCN4CC1.c14cn[nH]c(=O)c1.O=C35 |
OCCc1cc(CC2(NCc3cccnc3)COC2)no1 | 919771 | [O][C][C][C][=C][C][Branch2][Ring1][Ring2][C][C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][O][C][Ring1][N][=N][O][Ring2][Ring1][C] | c16cc7no1.c19cccnc1.C148COC1.OCC6.C78.N45.C59 |
Cc1cccc(NC(=O)c2ccc(-c3noc(C4CC4)n3)cc2)n1 | 445205 | [C][C][=C][C][=C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][C][=C][Ring1][=C][=N][Ring2][Ring1][#Branch1] | Cc1cccc6n1.c17ccc9cc1.c19noc8n1.C57=O.C18CC1.N56 |
O=C(c1cc(Cl)ccc1F)N1CCC(Nc2cccnn2)CC1 | 946073 | [O][=C][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F][N][C][C][C][Branch1][#Branch2][N][C][=C][C][=C][N][=N][Ring1][=Branch1][C][C][Ring1][=N] | c16cc(Cl)ccc1F.N13CCC5CC1.c14cccnn1.O=C36.N45 |
CC1(C(N)=O)CN(Cc2ccc(F)c(F)c2)CCO1 | 1028908 | [C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][C][O][Ring2][Ring1][C] | CC14CN3CCO1.c15ccc(F)c(F)c1.C4(N)=O.C35 |
NC(=O)Cc1nc(CCn2cnnn2)n(-c2ccc3c(c2)OCO3)n1 | 1473875 | [N][C][=Branch1][C][=O][C][C][N][=C][Branch1][#Branch2][C][C][N][C][=N][N][=N][Ring1][Branch1][N][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][=Ring2][Ring1][Branch1] | c17ccc2c(c1)OCO2.c15nc6n7n1.n14cnnn1.NC(=O)C5.C6C4 |
CCOc1ccccc1N1CCN(C(=O)Cc2c(C)n[nH]c2C)CC1 | 1567603 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][C][C][Ring1][S] | c15ccccc16.N16CCN3CC1.c17c(C)n[nH]c1C.C3(=O)C7.CC4.O45 |
Cc1nc(-c2cc(C(=O)OC(C)c3cnccn3)cs2)cs1 | 1022821 | [C][C][=N][C][Branch2][Ring1][N][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=C][N][=C][C][=N][Ring1][=Branch1][=C][S][Ring1][S][=C][S][Ring2][Ring1][Branch1] | Cc1nc8cs1.c18cc6cs1.c17cnccn1.C46=O.C57C.O45 |
CCOC(=O)N1CCN(C(=O)Cc2ccccc2F)CC1 | 526897 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][S] | N14CCN5CC1.c17ccccc1F.C5(=O)C7.C34=O.CC6.O36 |
CCOc1ccc(C)cc1-c1cn(-c2cccc(N)c2)nn1 | 1086201 | [C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][N][=N][Ring1][N] | c14ccc(C)cc16.c15cccc(N)c1.c16cn5nn1.CC3.O34 |
COc1ccccc1C#CCNC(=O)c1cccn(C)c1=O | 1753781 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][Branch1][C][C][C][Ring1][#Branch1][=O] | c13ccccc1C#CC4.c15cccn(C)c1=O.C25=O.CO3.N24 |
Cc1nn(-c2ccc(C(=O)NCC(C)O)cc2)c(C)c1Cl | 1553693 | [C][C][=N][N][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][=C][Ring1][=N][C][Branch1][C][C][=C][Ring2][Ring1][Ring1][Cl] | Cc1nn6c(C)c1Cl.c16ccc5cc1.C4C(C)O.C35=O.N34 |
Cc1ccc(CNC(=O)c2cn(C)c(=O)c3ccccc23)cc1 | 137913 | [C][C][=C][C][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | c16cn(C)c(=O)c2ccccc12.Cc1ccc7cc1.C46=O.C57.N45 |
O=C(Cn1nc(C(F)(F)F)cc1C1CC1)NCc1ccccn1 | 150216 | [O][=C][Branch2][Ring1][Branch2][C][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=Branch2][C][C][C][Ring1][Ring1][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | n14nc5cc17.c16ccccn1.O=C2C4.C5(F)(F)F.C17CC1.N23.C36 |
COc1cccc(CCN(C)C(=O)c2ccccc2N)c1 | 556144 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][Ring1] | c14cccc7c1.c16ccccc1N.C7C5.N35C.C36=O.CO4 |
O=C(c1c[nH]c2ccccc12)N1CCOC(c2ccc(F)cc2)C1 | 444454 | [O][=C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N] | c14c[nH]c2ccccc12.N13CCOC5C1.c15ccc(F)cc1.O=C34 |
O=C(Nc1cc(Cl)ccc1Cl)c1cccc(-n2cnnn2)c1 | 199307 | [O][=C][Branch1][=C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][O] | c14cc(Cl)ccc1Cl.c15cccc6c1.n16cnnn1.O=C35.N34 |
C=CCN1C(=O)CCC2C1CCN2C(=O)Cc1cccc(OC)c1 | 1510394 | [C][=C][C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][#Branch1][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2] | N15C(=O)CCC2C1CCN23.c16cccc4c1.C3(=O)C6.C=CC5.O4C |
COCCCOc1ccccc1NC(=O)C1CCOCC1 | 867021 | [C][O][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1] | c15ccccc16.C17CCOCC1.C3CC4.C27=O.CO3.O45.N26 |
Cc1cc(CCCC(=O)NC2c3ccccc3CC2O)c(C)s1 | 1275142 | [C][C][=C][C][Branch2][Ring1][#Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O][=C][Branch1][C][C][S][Ring2][Ring1][=Branch1] | N4C1c2ccccc2CC1O.Cc1cc5c(C)s1.C5CCC4=O |
O=C(CCn1ccccc1=O)OCc1cc2c(Cl)cccc2[nH]1 | 1287526 | [O][=C][Branch1][N][C][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2] | c16cc2c(Cl)cccc2[nH]1.n15ccccc1=O.O=C3CC5.O34.C46 |
CCCOc1ccc(NC(=O)C2CCN(C(C)=O)CC2)c(C)c1 | 766692 | [C][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | c16ccc7c(C)c1.C18CCN4CC1.CCC5.C38=O.C4(C)=O.O56.N37 |
O=C1OCCC1N1CCCC(NS(=O)(=O)c2ccccc2)C1 | 943390 | [O][=C][O][C][C][C][Ring1][Branch1][N][C][C][C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S] | S3(=O)(=O)c1ccccc1.N14CCCC5C1.O=C1OCCC14.N35 |
Cc1nnc(COC(=O)c2ccc(Cl)c(F)c2)n1C1CC1 | 1933791 | [C][C][=N][N][=C][Branch2][Ring1][Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2][N][Ring1][P][C][C][C][Ring1][Ring1] | c15ccc(Cl)c(F)c1.Cc1nnc6n17.C35=O.C17CC1.C46.O34 |
CCC(C)n1c(-c2ccc(OC)c(OC)c2)ccc(N)c1=O | 1246195 | [C][C][C][Branch1][C][C][N][C][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][=C][C][=C][Branch1][C][N][C][Ring1][P][=O] | n15c6ccc(N)c1=O.c16ccc3c4c1.CCC5C.O3C.O4C |
CC(C)COC(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1 | 989375 | [C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C] | N14CCN5CC1.c17ccc(F)cc1.CC(C)C6.C34=O.C57=O.O36 |
O=C(Cn1cnc2ccccc21)NCCc1ccsc1 | 699308 | [O][=C][Branch1][#C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][C][C][=C][S][C][=Ring1][Branch1] | n15cnc2ccccc21.c16ccsc1.O=C3C5.C4C6.N34 |
CC1CCN(C(=O)c2cccc(NC(=O)C3CCCCC3)c2)CC1 | 323867 | [C][C][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][#C][C][C][Ring2][Ring1][#Branch1] | CC1CCN4CC1.c18cccc6c1.C17CCCCC1.C48=O.C57=O.N56 |
CCOC(=O)CN(C)C(=O)C(C)Oc1ccc(Cl)cc1 | 574791 | [C][C][O][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c16ccc(Cl)cc1.C3(=O)C5C.C2(=O)C7.N37C.CC4.O24.O56 |
Cc1ccc2c(c1C)NC(=O)CC2c1ccccc1F | 42157 | [C][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | Cc1ccc2c(c1C)NC(=O)CC2c1ccccc1F |
CCc1onc(C)c1NC(=O)c1ccc2c(c1)CCCC2 | 1326101 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1] | c15ccc2c(c1)CCCC2.c16onc(C)c14.C35=O.CC6.N34 |
CCc1c(C(=O)NC2CC(=O)N(C)C2)cnn1-c1ccccn1 | 1003038 | [C][C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][C][=N][N][Ring1][#C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c16c5cnn17.C14CC(=O)N(C)C1.c17ccccn1.C35=O.CC6.N34 |
Nc1ccccc1CCc1nnc(N2CCCCC2)o1 | 1248185 | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=N][N][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][O][Ring1][O] | Nc1ccccc15.c14nnc3o1.N13CCCCC1.C5C4 |
Cc1cc2c(NCCC(=O)NCc3ccncc3)ncnc2s1 | 421216 | [C][C][=C][C][=C][Branch2][Ring1][C][N][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][N][=C][Ring2][Ring1][Ring1][S][Ring2][Ring1][=Branch1] | Cc1cc2c7ncnc2s1.c18ccncc1.C5CC4=O.N57.N46.C68 |
O=C(Nc1ccc2c(c1)CCO2)C1CCCCN1C(=O)c1ccco1 | 1848481 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | c15ccc2c(c1)CCO2.C16CCCCN14.c17ccco1.O=C36.C47=O.N35 |
CCOc1ccc(C(=O)N2CCCC(C)C2)cc1N | 324647 | [C][C][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring1][#C][N] | c15ccc6cc1N.N13CCCC(C)C1.C36=O.CC4.O45 |
O=C(Cn1ccc2ccccc21)N1CCCN(c2cccnn2)CC1 | 956190 | [O][=C][Branch1][#C][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][N][=N][Ring1][=Branch1][C][C][Ring1][=N] | n15ccc2ccccc21.N13CCCN4CC1.c14cccnn1.O=C3C5 |
CC(=O)NC(C)C(=O)Nc1cnn(-c2ccccc2Cl)c1 | 940570 | [C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][N] | c17ccccc1Cl.c16cnn7c1.C5(C)C4=O.CC3=O.N35.N46 |
O=C(c1cccnc1)N1CCC2(CC(Nc3ncc(F)cn3)CO2)C1 | 1750901 | [O][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][Branch1][C][C][Branch1][=N][N][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][O][Ring1][=N][C][Ring1][P] | N14CCC2(CC6CO2)C1.c15ncc(F)cn1.c17cccnc1.O=C47.N56 |
Cc1cc(C)n(-c2ccc(CNC(=O)CCc3nc(C)no3)cn2)n1 | 1224373 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][=N][Ring2][Ring1][C][N][=Ring2][Ring1][Branch2] | Cc1cc(C)n8n1.c18ccc7cn1.c16nc(C)no1.C4(=O)CC6.C57.N45 |
Cc1ccc2nc(C3CCCN(C(=O)C4CC=CC4)C3)[nH]c2c1 | 1162226 | [C][C][=C][C][=C][N][=C][Branch2][Ring1][=Branch1][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1][C][Ring1][=N][NH1][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc2nc7[nH]c2c1.C17CCCN5C1.C16CC=CC1.C56=O |
Cc1noc(C2CN(C(=O)C3(c4cccs4)CCCC3)C2)n1 | 1836647 | [C][C][=N][O][C][Branch2][Ring1][=C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch2][C][Ring1][S][=N][Ring2][Ring1][Branch1] | Cc1noc7n1.C168CCCC1.C17CN5C1.c18cccs1.C56=O |
Cn1cc(N2C(=O)CCC3C2CCN3C(=O)N2CCOCC2)cn1 | 1510520 | [C][N][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][C][C][Ring1][#Branch1][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=N][Ring2][Ring1][#Branch1] | N16C(=O)CCC2C1CCN24.Cn1cc6cn1.N15CCOCC1.C45=O |
Cc1ccc(C(N)=O)cc1NC(=O)Nc1ccccc1OCC1CC1 | 1164551 | [C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][Ring1][Ring1] | Cc1ccc8cc16.c17ccccc15.C8(N)=O.C23=O.C19CC1.N26.N37.O45.C49 |
O=C(NCc1ccco1)NC(CO)Cc1c[nH]c2ccccc12 | 1697458 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][N][C][Branch1][Ring1][C][O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c18c[nH]c2ccccc12.c17ccco1.C6(C8)CO.O=C34.N35.C57.N46 |
Cc1cccn2cc(COc3cccc(N)c3)nc12 | 503140 | [C][C][=C][C][=C][N][C][=C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][N][=C][Ring2][Ring1][C][Ring1][=C] | Cc1cccn2cc6nc12.c15cccc(N)c1.C46.O45 |
COc1ccc(C(=O)Cn2nnc(-c3ccccc3)n2)cc1OC | 33517 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring2][Ring1][Ring2][O][C] | c14ccc6cc15.n17nnc8n1.c18ccccc1.C6(=O)C7.CO4.O5C |
CCc1cc(C(=O)N(CCC#N)CCC(F)(F)F)sc1C | 1305554 | [C][C][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][#N][C][C][C][Branch1][C][F][Branch1][C][F][F][S][C][=Ring2][Ring1][C][C] | c16cc5sc1C.C4CC(F)(F)F.C3CC#N.C25=O.N234.CC6 |
CCOC(=O)C(C)(C)N(C)Cc1cc(O)ccc1Br | 1745054 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][Branch1][C][C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Br] | c16cc(O)ccc1Br.C2(=O)C4(C)C.N45C.CC3.O23.C56 |
Cc1cc2c(cc1C)N(CC(=O)N1CCCC1)C(=O)C(C)N2 | 795328 | [C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][N][Ring2][Ring1][Ring1] | Cc1cc2c(cc1C)N(CC3=O)C(=O)C(C)N2.N13CCCC1 |
NC(=O)c1ccc(=O)n(CC=Cc2ccccc2)n1 | 937292 | [N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][S] | c13ccc(=O)n5n1.C=4c1ccccc1.NC3=O.C5C=4 |
O=C(C#Cc1ccccc1)NCc1cc(=O)[nH]c2ccccc12 | 1280972 | [O][=C][Branch1][O][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1] | c15cc(=O)[nH]c2ccccc12.O=C3C#Cc1ccccc1.N34.C45 |
O=C(c1ccco1)N1CCCC(c2ccccc2)C1 | 11888 | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] | N13CCCC5C1.c15ccccc1.c14ccco1.O=C34 |
COC(=O)c1ccc(CN(C)C(=O)c2ccc[nH]c2=O)cc1 | 246332 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][C] | c16ccc8cc1.c17ccc[nH]c1=O.C36=O.N45C.C47=O.CO3.C58 |
O=C(CCN1CCOC1=O)NCCCc1ccccc1 | 667618 | [O][=C][Branch1][O][C][C][N][C][C][O][C][Ring1][Branch1][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | N14CCOC1=O.c15ccccc1.O=C2CC4.C3CC5.N23 |
CCc1cccc(NC(=O)Nc2ccc3nnc(C)n3c2)c1 | 858459 | [C][C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][=Ring1][#Branch2][=C][Ring2][Ring1][Ring2] | c17ccc2nnc(C)n2c1.c18cccc6c1.C45=O.CC8.N46.N57 |
CCc1noc(CC)c1CC(=O)N1CCC2CCCCC21 | 1297840 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][Ring1][=Branch1][Ring1][=Branch2] | N13CCC2CCCCC21.c14noc5c16.C6C3=O.CC4.C5C |
COC(=O)C1CCN(C(=O)c2cc(-c3ccc(C)cc3)no2)CC1 | 562631 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][O][Ring1][N][C][C][Ring2][Ring1][Ring2] | C17CCN5CC1.c18ccc(C)cc1.c16cc8no1.C47=O.C56=O.CO4 |
O=C(Nc1ccc(F)c(F)c1)C1CC(=O)N(C2CCOCC2)C1 | 1398478 | [O][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][Ring1][N] | c14ccc(F)c(F)c1.C15CC(=O)N6C1.C16CCOCC1.O=C35.N34 |
Cc1nc(N(C)Cc2ccc(F)cc2)sc1C(C)O | 751584 | [C][C][N][=C][Branch1][P][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][C][=Ring1][#C][C][Branch1][C][C][O] | Cc1nc4sc15.c16ccc(F)cc1.N34C.C5(C)O.C36 |
CC(C)(C)c1nnc(N2CCN(C(=O)c3cccnc3)CC2)s1 | 1462124 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][#Branch1][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=C][S][Ring2][Ring1][Ring1] | N15CCN4CC1.c17nnc5s1.c16cccnc1.CC7(C)C.C46=O |
O=C(NCc1ccc(F)cc1)C1CC(=O)N(Cc2ccccc2)C1 | 116232 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N] | c17ccc(F)cc1.C15CC(=O)N6C1.c18ccccc1.O=C35.N34.C47.C68 |
COC1CCCC(C(=O)NC2CC3C(=O)NCC(=O)N3C2)C1 | 1860582 | [C][O][C][C][C][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][Ring1][O][C][Ring2][Ring1][Ring2] | C16CC2C(=O)NCC(=O)N2C1.C15CCCC7C1.C47=O.CO5.N46 |
C#CCC(OC(=O)Cc1ccc(F)cc1F)c1ccccn1 | 1315974 | [C][#C][C][C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][C][=C][C][=N][Ring1][=Branch1] | c15ccc(F)cc1F.c14ccccn1.C#CCC34.C2(=O)C5.O23 |
COc1cccc(OC)c1COC(=O)c1sccc1C#N | 1286404 | [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C][#N] | c14cccc5c17.c16sccc1C#N.C26=O.CO4.O5C.C37.O23 |
CC(c1ccco1)N(C)C(=O)c1cc2ccccc2c(=O)[nH]1 | 990539 | [C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O] | c15cc2ccccc2c(=O)[nH]1.c16ccco1.CC46.N34C.C35=O |
CC(C)C(=O)Nc1ccc(C(=O)Nc2ccnn2C(C)C)cc1 | 631234 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C][C][=C][Ring1][P] | c16ccc7cc1.c15ccnn18.CC(C)C3=O.C47=O.C8(C)C.N36.N45 |
COc1ccccc1C(C)N(C)Cc1cc(C(N)=O)cs1 | 1482768 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][N][Branch1][C][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][S][Ring1][Branch2] | c12ccccc17.c16cc5cs1.C37C.N34C.C5(N)=O.CO2.C46 |
CNC(=O)C(C)NS(=O)(=O)c1ccc2c(c1)OCCCO2 | 635397 | [C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2] | S5(=O)(=O)c1ccc2c(c1)OCCCO2.C3(=O)C4C.CN3.N45 |
CCOc1cc(NC(=O)NCc2ccccc2C)ccc1OC | 584928 | [C][C][O][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][C][O][C] | c16cc9ccc17.c1%10ccccc1C.C34=O.CC5.O56.N39.N48.C8%10.O7C |
CNc1snc(C)c1C(=O)NCC(CC(C)C)N1CCOCC1 | 1630366 | [C][N][C][S][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][C][O][C][C][Ring1][=Branch1] | c15snc(C)c16.C3C4CC(C)C.N14CCOCC1.C26=O.CN5.N23 |
Cc1nc(C)n(CC(=O)N(C)Cc2cccs2)n1 | 1716798 | [C][C][N][=C][Branch1][C][C][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][S][Ring1][Branch1][N][=Ring1][P] | Cc1nc(C)n5n1.c16cccs1.C5C3=O.N34C.C46 |
Cc1n[nH]c(C)c1S(=O)(=O)N1CCN(CCC#N)CC1 | 325347 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][C][#N][C][C][Ring1][#Branch2] | Cc1n[nH]c(C)c1S3(=O)=O.N13CCN2CC1.C2CC#N |
O=C(Oc1ccc2cn[nH]c2c1)c1cnc(-c2ccccc2)nc1 | 1287363 | [O][=C][Branch1][#C][O][C][=C][C][=C][C][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N] | c14ccc2cn[nH]c2c1.c15cnc6nc1.c16ccccc1.O=C35.O34 |
Cc1cc(C)cc(NC(=O)CCc2c(C)nn(C)c2C)c1 | 207271 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | Cc1cc4cc(C)c1.c15c(C)nn(C)c1C.C3(=O)CC5.N34 |
Cc1cc(C(=O)Nc2ccc(CC(=O)N3CCOCC3)cc2)no1 | 508964 | [C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][=N][O][Ring2][Ring1][#Branch1] | c16ccc8cc1.Cc1cc7no1.N15CCOCC1.C8C5=O.C47=O.N46 |
Cc1c(COC(C)C)cccc1NC(=O)NCc1cnn(C)c1C | 1318693 | [C][C][=C][Branch1][Branch2][C][O][C][Branch1][C][C][C][C][=C][C][=C][Ring1][O][N][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C] | Cc1c7cccc18.c19cnn(C)c1C.C5(C)C.C23=O.C48.O45.N27.N36.C69 |
CCN(CCC(=O)OC)C(=O)Cc1cccc(F)c1F | 1279175 | [C][C][N][Branch1][=Branch2][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F] | c16cccc(F)c1F.C5CC2=O.C3(=O)C6.N345.CC4.O2C |
Cc1cccc(NC(=O)C2(c3cc(-c4ccccc4F)on3)CC2)n1 | 776242 | [C][C][=C][C][=C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][N][=Ring1][N][C][C][Ring1][#C][=N][Ring2][Ring1][Branch2] | Cc1cccc6n1.c19ccccc1F.c18cc9on1.C178CC1.C57=O.N56 |
Cc1cc(NC(=O)NC(CN2CCCC2=O)c2ccccc2)n(C)n1 | 602177 | [C][C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][N][=Ring2][Ring1][Branch2] | Cc1cc6n(C)n1.N17CCCC1=O.c18ccccc1.C58C7.C34=O.N36.N45 |
CNC(=O)NC(C)(C)C(=O)NCc1cc(Br)cs1 | 664331 | [C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1] | C5(C)(C)C4=O.c17cc(Br)cs1.C23=O.CN2.N35.N46.C67 |
CCn1ccnc1S(=O)(=O)C(C)C(=O)NC(C)(C)C | 672706 | [C][C][N][C][=C][N][=C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C] | n14ccnc1S(=O)(=O)C(C)C2=O.C3(C)(C)C.CC4.N23 |
CCc1cccc2c(C#N)cn(CC(=O)N3CCOCC3)c12 | 32189 | [C][C][C][=C][C][=C][C][C][Branch1][Ring1][C][#N][=C][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=Ring1][S] | c16cccc2c(C#N)cn5c12.N14CCOCC1.C5C4=O.CC6 |
Cc1nc(C(=O)N2CCC(Oc3ccc(C)c(C)c3)CC2)cs1 | 986007 | [C][C][=N][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][Branch1][S][O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][C][Ring1][#C][=C][S][Ring2][Ring1][=Branch1] | c16ccc(C)c(C)c1.N14CCC5CC1.Cc1nc7cs1.C47=O.O56 |
Cc1n[nH]c(C(=O)NC(C)CCc2ccco2)c1Br | 662113 | [C][C][=N][NH1][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][P][Br] | Cc1n[nH]c5c1Br.C4(C)CC6.c16ccco1.C35=O.N34 |
O=C(OC(c1ccccc1)c1ccccn1)C1CCCO1 | 988077 | [O][=C][Branch2][Ring1][Branch1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][C][O][Ring1][Branch1] | c16ccccc1.c15ccccn1.C14CCCO1.O=C24.C356.O23 |
O=C(CCn1cnnn1)Nc1ccc(Cl)cn1 | 1595325 | [O][=C][Branch1][#Branch2][C][C][N][C][=N][N][=N][Ring1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1] | c13ccc(Cl)cn1.O=C2CC4.n14cnnn1.N23 |
O=C(c1cccc2ncccc12)N1CCN(c2ncccn2)CC1 | 267178 | [O][=C][Branch1][#C][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | c15cccc2ncccc12.N13CCN4CC1.c14ncccn1.O=C35 |
CCOc1ccccc1C(=O)N(C)CC(=O)Nc1cc(C)on1 | 983040 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1] | c15ccccc18.c17cc(C)on1.C6C3=O.C28=O.N26C.CC4.O45.N37 |
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