SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC(=O)NCCC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1 | 57988 | [C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N] | c16ccc(S5(=O)=O)cc1.C4CC3=O.CC2=O.N5(C)C.N24.N36 |
CCOC(=O)N1CCC2(CC1)NC(=O)c1ccccc1N2 | 25885 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=N] | N14CCC2(CC1)NC(=O)c1ccccc1N2.C34=O.CC5.O35 |
N#Cc1ccc(NC2CCOc3ccccc32)nc1 | 729854 | [N][#C][C][=C][C][=C][Branch1][S][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][=C][Ring1][P] | N4C1CCOc2ccccc21.N#Cc1ccc4nc1 |
Cn1cccc1C(=O)Nc1ccc2c(c1)OCCO2 | 247454 | [C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c14ccc2c(c1)OCCO2.Cn1cccc15.C35=O.N34 |
CC(C)(C)NC(=O)CNc1cnc2ccccc2n1 | 1627562 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2] | c16cnc2ccccc2n1.CC4(C)C.C3(=O)C5.N34.N56 |
COc1cc(C)c(C)cc1-c1csc(C(C)CCO)n1 | 1838049 | [C][O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][=C][S][C][Branch1][Branch2][C][Branch1][C][C][C][C][O][=N][Ring1][#Branch2] | c12cc(C)c(C)cc14.c14csc3n1.C3(C)CCO.CO2 |
CC(Oc1ccccc1)C(=O)Nc1ccc2c(c1)CC(=O)N2 | 509150 | [C][C][Branch1][#Branch2][O][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][=Branch1][C][=O][N][Ring1][#Branch1] | c16ccc2c(c1)CC(=O)N2.c15ccccc1.CC4C3=O.O45.N36 |
CCn1cc(C(=O)N2CCCC2C2CCCCC2)cn1 | 1070462 | [C][C][N][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][=N][Ring2][Ring1][C] | n15cc4cn1.N13CCCC16.C16CCCCC1.C34=O.CC5 |
Cc1cccc(OCC(=O)Nc2nnc(C3CCCO3)s2)c1C | 1645174 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2][=C][Ring2][Ring1][Branch1][C] | Cc1cccc6c1C.c17nnc8s1.C18CCCO1.C5C4=O.O56.N47 |
CC1CCN(C(=O)c2ccc(Cl)cc2O)CC1 | 315563 | [C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C][C][Ring1][S] | c14ccc(Cl)cc1O.CC1CCN3CC1.C34=O |
Cc1cc(C)c(CNC(=O)NC2CCSc3ccccc32)c(=O)[nH]1 | 1704292 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=Branch1][C][=O][NH1][Ring2][Ring1][#Branch1] | N5C1CCSc2ccccc21.Cc1cc(C)c7c(=O)[nH]1.C45=O.C67.N46 |
COc1ccc(C(C)NC(=O)c2ccc(SC)cc2)cc1OC | 1552684 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1][O][C] | c14ccc8cc15.c17ccc9cc1.C68C.C37=O.CO4.N36.S9C.O5C |
CCOC(=O)C1CCCN(c2cc(Oc3cccc(F)c3)ncn2)C1 | 1638869 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][#Branch1][C][=C][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][C][=N][Ring1][=C][C][Ring2][Ring1][Ring2] | C19CCCN8C1.c18cc6ncn1.c17cccc(F)c1.C49=O.CC5.O45.O67 |
O=C(NCc1cccnc1)c1cc(-c2ccccc2)on1 | 38039 | [O][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O] | c16cccnc1.c15cc7on1.c17ccccc1.O=C35.N34.C46 |
O=C(NCc1ccco1)c1cccc(Oc2ccccn2)c1 | 1928011 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=N] | c17cccc5c1.c14ccccn1.c18ccco1.O=C37.N36.C68.O45 |
Cc1nc2ccccc2n(CC(=O)Nc2ccccn2)c1=O | 1032185 | [C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=O] | Cc1nc2ccccc2n5c1=O.c14ccccn1.C5C3=O.N34 |
COC(CNS(=O)(=O)c1ccc(C)cc1C)c1ccsc1 | 1525022 | [C][O][C][Branch2][Ring1][=Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][C][=C][S][C][=Ring1][Branch1] | S4(=O)(=O)c1ccc(C)cc1C.c15ccsc1.C25C3.CO2.N34 |
CCCCNC(=O)c1cc2c(nc1N)CCCCC2 | 1133116 | [C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][#Branch2] | c15cc2c(nc1N)CCCCC2.CCCC4.C35=O.N34 |
CN(CC1CCCO1)C(=O)Nc1ccc(Oc2cccnc2)nc1 | 1362917 | [C][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][=N] | c18ccc5nc1.c16cccnc1.C19CCCO1.CN37.C34=O.C79.N48.O56 |
Cc1ncc(N)cc1C(=O)Nc1cc(Br)ccc1F | 504016 | [C][C][=N][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][F] | Cc1ncc(N)cc14.c13cc(Br)ccc1F.C24=O.N23 |
O=C(NCc1cccnc1)c1cncc(-c2ccccc2Cl)c1 | 259449 | [O][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][N][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring1][=N] | c15cncc7c1.c17ccccc1Cl.c16cccnc1.O=C35.N34.C46 |
CC(=O)Nc1nonc1NC(=O)CCC1CCCC1 | 1031292 | [C][C][=Branch1][C][=O][N][C][=N][O][N][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][Branch1] | c14nonc15.C3(=O)CC6.C16CCCC1.CC2=O.N24.N35 |
Cc1nccn1CC(O)COc1ccc(Cl)cc1 | 19273 | [C][C][=N][C][=C][N][Ring1][Branch1][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c13ccc(Cl)cc1.Cc1nccn14.C4C(O)C2.O23 |
CCn1nc(C(C)C)cc1C(=O)N1CCC(CC(N)=O)CC1 | 1893644 | [C][C][N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][Ring1][#Branch2] | n14nc5cc13.N12CCC6CC1.C6C(N)=O.C5(C)C.C23=O.CC4 |
C#CCNC(=O)C1CN(C(C)=O)c2ccccc2O1 | 247485 | [C][#C][C][N][C][=Branch1][C][=O][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=N] | C16CN4c2ccccc2O1.C#CC5.C36=O.C4(C)=O.N35 |
CCCCN(C)C(=O)c1cc2cc(OC)ccc2oc1=O | 60161 | [C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][Ring1][N][=O] | c16cc2cc4ccc2oc1=O.CCCC5.N35C.C36=O.O4C |
O=C(CCCn1cncn1)NCC(=O)Nc1cccc(F)c1 | 1839984 | [O][=C][Branch1][O][C][C][C][N][C][=N][C][=N][Ring1][Branch1][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c15cccc(F)c1.O=C2CCC6.n16cncn1.C4C3=O.N24.N35 |
CCCOc1ncnc(NCc2ccccc2F)c1N | 1244714 | [C][C][C][O][C][=N][C][=N][C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring1][#C][N] | c14ncnc6c1N.c17ccccc1F.CCC3.O34.N56.C57 |
Cc1nnc(C2CCCN(C(=O)CC(C)C)C2)s1 | 511125 | [C][C][=N][N][=C][Branch2][Ring1][Branch1][C][C][C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][Ring1][N][S][Ring1][P] | C14CCCN3C1.Cc1nnc4s1.C3(=O)CC(C)C |
CCn1cc(C(=O)Nc2cccc(F)c2)c2cccnc21 | 858647 | [C][C][N][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | n16cc5c2cccnc21.c14cccc(F)c1.C35=O.CC6.N34 |
CCOC(=O)c1[nH]c(C)c(C(=O)NCc2cccn2C)c1C | 1469880 | [C][C][O][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][Ring1][Branch1][C][C][=Ring1][S][C] | c17[nH]c(C)c8c1C.c19cccn1C.C37=O.C48=O.CC5.O35.N46.C69 |
CCN(CC)S(=O)(=O)N1CCN(c2nc(C)ns2)CC1 | 999264 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][O][C][=N][C][Branch1][C][C][=N][S][Ring1][=Branch1][C][C][Ring1][N] | N34S(=O)(=O)N1CCN5CC1.c15nc(C)ns1.CC3.C4C |
O=C(CCNC(=O)c1ccc(F)cc1F)Oc1cccc(F)c1 | 574366 | [O][=C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c16ccc(F)cc1F.c14cccc(F)c1.O=C2CC5.C36=O.N35.O24 |
O=C(Cn1c(=O)oc2ccccc21)Nc1cccc(Br)c1 | 136504 | [O][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | n15c(=O)oc2ccccc21.c14cccc(Br)c1.O=C3C5.N34 |
CCc1noc(CC)c1CNC(=O)NC(C)c1nc(C)cs1 | 1295237 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1] | c16noc7c19.c18nc(C)cs1.C23=O.C58C.CC6.C7C.C49.N24.N35 |
CCC(CCNC(=O)c1ccccc1)NC(=O)c1ccccc1 | 126671 | [C][C][C][Branch1][S][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | CCC4CC5.c16ccccc1.c17ccccc1.C26=O.C37=O.N25.N34 |
CCn1c(SCC(=O)Nc2cnccc2C)nc2ccccc21 | 1195351 | [C][C][N][C][Branch1][P][S][C][C][=Branch1][C][=O][N][C][=C][N][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | n16c7nc2ccccc21.c15cnccc1C.C4C3=O.CC6.S47.N35 |
O=C1NC2(CCN(C(=O)N3CCOCC3)CC2)CC1c1ccncc1 | 1512110 | [O][=C][N][C][Branch2][Ring1][=Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=C][C][C][Ring2][Ring1][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | O=C1NC2(CCN4CC2)CC16.N15CCOCC1.c16ccncc1.C45=O |
COc1ccccc1N1CCN(c2nc(C)c(CC#N)c(=O)[nH]2)CC1 | 254690 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][Ring2][C][=N][C][Branch1][C][C][=C][Branch1][Ring2][C][C][#N][C][=Branch1][C][=O][NH1][Ring1][O][C][C][Ring1][P] | c14nc(C)c6c(=O)[nH]1.c13ccccc15.N15CCN4CC1.C6C#N.CO3 |
CC(C)c1nnc(NC(=O)CCN2C(=O)COc3ccccc32)s1 | 1804583 | [C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][S][Ring2][Ring1][Branch1] | C4(=O)CCN1C(=O)COc2ccccc21.c16nnc5s1.CC6C.N45 |
Cc1cnc(N2CCC3(CCN(C(=O)c4ccsc4)CC3)C2)nc1 | 1507133 | [C][C][=C][N][=C][Branch2][Ring1][#C][N][C][C][C][Branch2][Ring1][Branch1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][=N][C][Ring1][P][N][=C][Ring2][Ring1][#Branch1] | N16CCC2(CCN5CC2)C1.Cc1cnc6nc1.c17ccsc1.C57=O |
COCc1nc2ccc(Cl)cc2n1CC1CCCO1 | 525818 | [C][O][C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][C][C][O][Ring1][Branch1] | c16nc2ccc(Cl)cc2n14.C15CCCO1.CO3.C36.C45 |
Cc1ccc(C(=O)N2CCC3(CCN3c3ncccn3)C2)cc1 | 1495645 | [C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][C][N][Ring1][Ring2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=C][C][=C][Ring2][Ring1][=Branch1] | N14CCC2(CCN25)C1.Cc1ccc6cc1.c15ncccn1.C46=O |
CN(CCC#N)C(=O)C(c1ccccc1)c1ccccc1 | 788269 | [C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccccc1.c15ccccc1.C2(=O)C45.C3CC#N.CN23 |
Cn1cc(C(=O)N2CCCC2c2ccc(Cl)cc2)cn1 | 410603 | [C][N][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][Ring1] | c15ccc(Cl)cc1.Cn1cc4cn1.N13CCCC15.C34=O |
CCC(CC)c1cc(CNC(=O)N(C)C(C)C)on1 | 1291727 | [C][C][C][Branch1][Ring1][C][C][C][C][=C][Branch1][S][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][O][N][=Ring1][=C] | c16cc7on1.CCC6CC.C23=O.N35C.C5(C)C.C47.N24 |
Cc1ccc(C(=O)CCC(=O)Nc2ccc(N(C)C)nc2)s1 | 356490 | [C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][N][=C][Ring1][=Branch2][S][Ring2][Ring1][Branch1] | C6(=O)CCC3=O.c15ccc4nc1.Cc1ccc6s1.N4(C)C.N35 |
Cc1c(-n2nnnc2SC(C)C)c(=O)n(-c2ccccc2)n1C | 186826 | [C][C][=C][Branch1][=C][N][N][=N][N][=C][Ring1][Branch1][S][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Branch1][C] | Cc1c4c(=O)n5n1C.n14nnnc16.c15ccccc1.C3(C)C.S36 |
Cc1cccc(-n2nc(C3CCOCC3)nc2C(C)O)c1 | 1564684 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][N][=C][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][O][C][Branch1][C][C][O][=C][Ring2][Ring1][Ring2] | Cc1cccc5c1.n15nc6nc14.C16CCOCC1.C4(C)O |
COCCN(C)C(=O)CCc1nc2ccccc2s1 | 1223313 | [C][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c16nc2ccccc2s1.C3(=O)CC6.C4C5.N35C.CO4 |
Cc1ccc(OCCn2c(-c3ccc(N)cc3)csc2=O)cc1 | 452138 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][N][C][Branch1][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=C][S][C][Ring1][N][=O][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc5cc1.n16c7csc1=O.c17ccc(N)cc1.C4C6.O45 |
O=C(Nc1ccc(Cl)cn1)c1cc2ccccn2n1 | 1821446 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][C][=C][C][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2] | c15cc2ccccn2n1.c14ccc(Cl)cn1.O=C35.N34 |
Nc1cccc(-c2nc3cccc(F)c3n2CCO)c1 | 1105281 | [N][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][O][=C][Ring2][Ring1][Ring1] | c15nc2cccc(F)c2n14.Nc1cccc5c1.C4CO |
CCCOC(=O)c1ccccc1SCC(N)=O | 401043 | [C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][Branch1][C][N][=O] | c15ccccc16.C4C(N)=O.CCC3.C25=O.O23.S46 |
CC(C)(C)Oc1ccc(C(=O)NCc2n[nH]c(=O)[nH]2)cc1 | 1900657 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][=N][NH1][C][=Branch1][C][=O][NH1][Ring1][=Branch1][C][=C][Ring1][S] | c15ccc7cc1.c18n[nH]c(=O)[nH]1.CC4(C)C.C37=O.O45.N36.C68 |
COc1cc(CNC(=O)Nc2ccccc2)cc(OC)c1OC | 96252 | [C][O][C][=C][C][Branch1][S][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][O][C] | c15cc%10cc6c17.c19ccccc1.C34=O.CO5.C8%10.N38.N49.O6C.O7C |
CCC(C)(C)NC(=O)CNc1cccc(C(N)=O)c1C | 1657376 | [C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C] | c15cccc6c1C.CCC3(C)C.C2(=O)C4.C6(N)=O.N23.N45 |
Cc1csc(C(C)N(C)C(=O)c2cc(-c3ccncc3)n[nH]2)n1 | 1560884 | [C][C][=C][S][C][Branch2][Ring1][=C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O][=N][Ring2][Ring1][=Branch1] | Cc1csc7n1.c16cc8n[nH]1.c18ccncc1.C57C.N45C.C46=O |
COc1ccc(C)cc1C(C)NC(=O)CC1C=CCC1 | 167834 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][Branch1] | c13ccc(C)cc16.C15C=CCC1.C2(=O)C5.C46C.CO3.N24 |
COc1ccc(C(N)=O)cc1NC(=O)CN(C)C(C)=O | 596373 | [C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][Branch1][C][C][=O] | c14ccc7cc16.C2(=O)C5.C7(N)=O.N35C.C3(C)=O.CO4.N26 |
CC(CO)C(C)NC(=O)NCC(c1ccccc1)c1ccccc1 | 1166375 | [C][C][Branch1][Ring1][C][O][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC(CO)C4C.c16ccccc1.c17ccccc1.C5C67.C23=O.N24.N35 |
CC(=O)Nc1nc(COC(=O)c2cccs2)cs1 | 201431 | [C][C][=Branch1][C][=O][N][C][=N][C][Branch1][=C][C][O][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][S][Ring1][=C] | c16nc8cs1.c17cccs1.CC4=O.C37=O.N46.C58.O35 |
CC(C)c1csc(NC(=O)c2c[nH]nc2-c2ccccc2)n1 | 407961 | [C][C][Branch1][C][C][C][=C][S][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1] | c16csc4n1.c15c[nH]nc17.c17ccccc1.CC6C.C35=O.N34 |
CC(Oc1ccc(Cl)cc1)C(=O)OCc1nc(N)nc(N)n1 | 1616687 | [C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][=N][C][Branch1][C][N][=N][C][Branch1][C][N][=N][Ring1][Branch2] | c16nc(N)nc(N)n1.c15ccc(Cl)cc1.CC3C2=O.O35.O24.C46 |
O=S(=O)(NCCCO)c1ccc(Br)cc1 | 215299 | [O][=S][=Branch1][C][=O][Branch1][=Branch1][N][C][C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | O=S3(=O)c1ccc(Br)cc1.C2CCO.N23 |
COc1cccc(C(=O)Nc2ccc(C)nc2)c1F | 1738678 | [C][O][C][=C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][=C][Ring1][S][F] | c14cccc6c1F.c15ccc(C)nc1.C36=O.CO4.N35 |
Cc1csc(NC(=O)NCCC(=O)NC2CCCC2)n1 | 1834758 | [C][C][=C][S][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=N][Ring2][Ring1][Ring1] | Cc1csc7n1.C6CC5=O.C18CCCC1.C34=O.N37.N46.N58 |
O=C(NCC1COCCO1)Nc1ccc2nc(C3CC3)sc2c1 | 1675139 | [O][=C][Branch1][O][N][C][C][C][O][C][C][O][Ring1][=Branch1][N][C][=C][C][=C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][C][Ring1][Branch2][=C][Ring1][N] | c17ccc2nc9sc2c1.C18COCCO1.O=C45.C19CC1.N46.C68.N57 |
Oc1ccc(Cn2ccnc2-c2ccc(F)cc2F)cc1 | 1254219 | [O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][Ring2] | c15ccc(F)cc1F.Oc1ccc4cc1.n13ccnc15.C34 |
O=C(Cc1c(F)cccc1F)OCc1cccnc1 | 1293786 | [O][=C][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | c14c(F)cccc1F.c15cccnc1.O=C2C4.O23.C35 |
CC(Cc1ccco1)NC(=O)c1ccc(NC(=O)NC2CC2)cc1 | 381129 | [C][C][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][=N] | c19ccc7cc1.c1%10ccco1.CC6C%10.C39=O.C45=O.C18CC1.N36.N47.N58 |
CCC(=O)N1CCCN(C(=O)NC(C)c2ccc(C)c(F)c2)CC1 | 1315319 | [C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring2][Ring1][Ring2] | N13CCCN4CC1.c17ccc(C)c(F)c1.CCC3=O.C45=O.C67C.N56 |
CN(Cc1cccc(C#N)c1)C(=O)CCOc1ccccc1F | 607042 | [C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c16cccc(C#N)c1.c14ccccc1F.C2(=O)CC3.CN25.C56.O34 |
Cc1[nH]c2ccccc2c1C(=O)C(C)N1CC(C)OC(C)C1 | 1788707 | [C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2] | Cc1[nH]c2ccccc2c14.N13CC(C)OC(C)C1.C4(=O)C3C |
Cc1nc2ccc(NC(=O)C3(c4ccccc4)CCC3)cc2o1 | 1060749 | [C][C][=N][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][O][Ring2][Ring1][=Branch1] | Cc1nc2ccc6cc2o1.c18ccccc1.C178CCC1.C57=O.N56 |
Cc1csc(NC(=O)N2CCN(c3cccc(F)c3C#N)CC2)n1 | 1560183 | [C][C][=C][S][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][#N][C][C][Ring1][#C][=N][Ring2][Ring1][#Branch1] | c17cccc(F)c1C#N.N15CCN7CC1.Cc1csc6n1.C45=O.N46 |
CCOCCNC(=O)c1ccc(C(=O)N(C)C)cc1 | 1709959 | [C][C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O] | c17ccc8cc1.C5C6.C27=O.C38=O.N3(C)C.CC4.O45.N26 |
COc1ccc(C(=O)NCC(=O)NCC2(C)CCCC2)cc1 | 903898 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | c15ccc8cc1.C19(C)CCCC1.C6C4=O.C38=O.CO5.N36.N47.C79 |
CC(O)C(=O)OCCOc1ccc(Cl)cc1Cl | 1590141 | [C][C][Branch1][C][O][C][=Branch1][C][=O][O][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c15ccc(Cl)cc1Cl.CC(O)C2=O.C3C4.O23.O45 |
CC(C)CCOC1CCN(C(=O)Nc2ccc3c(c2)COC3)C1 | 1425891 | [C][C][Branch1][C][C][C][C][O][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][C][Ring1][P] | c18ccc2c(c1)COC2.C17CCN4C1.CC(C)CC6.C45=O.O67.N58 |
O=C(NCCc1ccsc1)NCc1cccnc1OC1CCCC1 | 518658 | [O][=C][Branch1][O][N][C][C][C][C][=C][S][C][=Ring1][Branch1][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][C][C][C][Ring1][Branch1] | c19cccnc14.c18ccsc1.C15CCCC1.O=C23.C6C8.N26.N37.C79.O45 |
Cc1ccsc1C(=O)NCc1ccc(C#N)cc1 | 759845 | [C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | c15ccc(C#N)cc1.Cc1ccsc14.C24=O.N23.C35 |
Cc1nccn1-c1ccc(C(C)NC(=O)NCCC(O)C(C)C)cc1 | 1291863 | [C][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1] | c17ccc6cc1.C5CC(O)C(C)C.Cc1nccn17.C46C.C23=O.N24.N35 |
CC1CC1c1ccc(CN(C)C(=O)C2CC(=O)N(C3CCCC3)C2)o1 | 737259 | [C][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch2][Ring1][=N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][O][O][Ring2][Ring1][Branch1] | C16CC(=O)N8C1.c19ccc7o1.C18CCCC1.CC1CC19.N45C.C46=O.C57 |
Cc1nnc(NC(=O)c2c(F)cccc2Cl)s1 | 1768491 | [C][C][=N][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][S][Ring1][S] | c15c(F)cccc1Cl.Cc1nnc4s1.C35=O.N34 |
CC(C)CNC(=O)c1c(N)n(C)c2ccccc2c1=O | 105341 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][N][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O] | c15c(N)n(C)c2ccccc2c1=O.CC(C)C4.C35=O.N34 |
O=C(c1ccncc1F)N(Cc1ccc(Cl)cc1)C1CC1 | 1180099 | [O][=C][Branch1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][F][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1] | c15ccncc1F.c16ccc(Cl)cc1.O=C25.N234.C14CC1.C36 |
Cc1nn(C)c(C)c1CCC(=O)Nc1ccc2c(c1)OCO2 | 202673 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c14ccc2c(c1)OCO2.Cc1nn(C)c(C)c15.C5CC3=O.N34 |
Cc1ccc(OCc2ccc(C(=O)NCC(=O)NC3CC3)o2)c(C)c1 | 735083 | [C][C][=C][C][=C][Branch2][Ring1][N][O][C][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][O][Ring1][#C][C][Branch1][C][C][=C][Ring2][Ring1][Branch2] | Cc1ccc7c(C)c1.c1%11ccc%10o1.C8C5=O.C4%10=O.C19CC1.O67.C6%11.N48.N59 |
O=C(CCNc1cnc2ccccc2n1)N1CCCC1 | 563645 | [O][=C][Branch2][Ring1][C][C][C][N][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][N][C][C][C][C][Ring1][Branch1] | c15cnc2ccccc2n1.O=C3CC4.N13CCCC1.N45 |
Cc1ccc(OCC(=O)Nc2cccnc2)c(C)c1 | 29783 | [C][C][=C][C][=C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][C] | Cc1ccc5c(C)c1.c16cccnc1.C4C3=O.O45.N36 |
COc1ccsc1C(=O)Nc1n[nH]c2c1c(C)nn2C | 1018363 | [C][O][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][NH1][C][=C][Ring1][Branch1][C][Branch1][C][C][=N][N][Ring1][=Branch1][C] | c15n[nH]c2c1c(C)nn2C.c14ccsc16.C36=O.CO4.N35 |
O=C(NC1CCc2ccccc21)c1ccc(-n2ccnn2)cc1 | 1341120 | [O][=C][Branch1][#C][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O] | N3C1CCc2ccccc21.c14ccc5cc1.n15ccnn1.O=C34 |
N#CC(NC(=O)c1ncn(-c2ccccc2)n1)c1ccc(F)cc1F | 1429649 | [N][#C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c16ccc(F)cc1F.c15ncn7n1.c17ccccc1.N#CC46.C35=O.N34 |
Cc1ccc(F)c(NC(=O)c2cc(Cl)ccc2-n2cnnn2)c1 | 437933 | [C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=N][N][=N][Ring1][Branch1][=C][Ring2][Ring1][=Branch1] | Cc1ccc(F)c4c1.c15cc(Cl)ccc16.n16cnnn1.C35=O.N34 |
COC(=O)c1cc(N)n(-c2ccc(Cl)cc2C)n1 | 1692895 | [C][O][C][=Branch1][C][=O][C][C][=C][Branch1][C][N][N][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][=Ring1][=C] | c15ccc(Cl)cc1C.c14cc(N)n5n1.C34=O.CO3 |
CC(C)(O)CNC(=O)c1ccnc(OC2CCC2)c1 | 1913588 | [C][C][Branch1][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O] | c17ccnc4c1.CC(C)(O)C6.C15CCC1.C37=O.N36.O45 |
CC(=O)c1cccc(NC(=O)C(C)OC(=O)c2cccs2)c1 | 1773837 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][Ring1] | c18cccc6c1.C4(=O)C5C.c17cccs1.CC8=O.C37=O.N46.O35 |
CC(C)Oc1ccc(C(=O)Nc2cc(-c3cccnc3)no2)cc1 | 1499307 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c16ccc8cc1.c17cc9no1.c19cccnc1.CC5C.C48=O.O56.N47 |
COCC(=O)N1CCCc2ccc(NC(=O)c3cn(C)nn3)cc21 | 1502226 | [C][O][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=N][Ring1][=Branch1][C][=C][Ring1][#C][Ring2][Ring1][Ring1] | N14CCCc2ccc7cc21.c18cn(C)nn1.C6C4=O.C58=O.CO6.N57 |
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