SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
C#CCOC(=O)c1ccc(-c2cc(N)ccc2C)o1 | 1054592 | [C][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][C][O][Ring1][=N] | c16cc(N)ccc1C.c15ccc6o1.C#CC4.C35=O.O34 |
COCc1ccccc1NC(=O)NCC(O)c1ccco1 | 1707997 | [C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1] | c18ccccc16.c17ccco1.C5C7O.C23=O.CO4.C48.N26.N35 |
CCC(C)(CO)NC(=O)c1csc(C(C)C)n1 | 1486975 | [C][C][C][Branch1][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][Branch2] | CCC3(C)CO.c14csc5n1.C24=O.C5(C)C.N23 |
CC(O)CN(CC(C)O)c1ccc(Cl)cc1Cl | 1663147 | [C][C][Branch1][C][O][C][N][Branch1][#Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c14ccc(Cl)cc1Cl.CC(O)C2.C3C(C)O.N234 |
O=C(NCC1CCC(CNC(=O)C2CC=CC2)CC1)C1CC=CC1 | 1212804 | [O][=C][Branch2][Ring1][#Branch2][N][C][C][C][C][C][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1][C][C][Ring1][#C][C][C][C][=C][C][Ring1][Branch1] | C19CCC%10CC1.C18CC=CC1.C17CC=CC1.O=C37.C48=O.N35.C59.C6%10.N46 |
NC(=O)c1cccc(CC2CCN(C(=O)c3cc(C4CC4)n[nH]3)C2)c1 | 1007064 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=C][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][NH1][Ring1][Branch2][C][Ring1][#C][=C][Ring2][Ring1][=Branch1] | c17cccc9c1.C18CCN5C1.c16cc%10n[nH]1.NC7=O.C56=O.C1%10CC1.C89 |
CCn1c(C)cc(C(=O)CN2CCN(C(=O)COC)CC2)c1C | 1896686 | [C][C][N][C][Branch1][C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][N][C][C][N][Branch1][Branch2][C][=Branch1][C][=O][C][O][C][C][C][Ring1][O][=C][Ring2][Ring1][Ring2][C] | n17c(C)cc6c1C.N15CCN3CC1.C6(=O)C5.C3(=O)C4.CC7.O4C |
O=C(Nc1nc(C(=O)N2CCOCC2)cs1)c1cccc(F)c1 | 524667 | [O][=C][Branch2][Ring1][#Branch1][N][C][=N][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][S][Ring1][=N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c17cccc(F)c1.c15nc6cs1.N14CCOCC1.O=C37.C46=O.N35 |
CCC(OC)C(=O)Nc1cccc(-c2nccs2)c1 | 689536 | [C][C][C][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][O] | c15cccc6c1.CCC4C3=O.c16nccs1.O4C.N35 |
CCNC(=O)N1CCC(NC(=O)C2CCOc3ccccc3C2)CC1 | 1505072 | [C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][C][C][Ring2][Ring1][Ring2] | C19CCOc2ccccc2C1.N15CCC8CC1.C45=O.C69=O.CC7.N47.N68 |
O=C(COC(=O)c1ccco1)Nc1ccc(CN2CCOCC2)cc1 | 264683 | [O][=C][Branch1][=C][C][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=N] | c17ccc9cc1.N16CCOCC1.c18ccco1.O=C4C5.C38=O.O35.N47.C69 |
c1ccc(CN2CCOCC2)c(CNc2nc3ccccc3s2)c1 | 1611111 | [C][=C][C][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][S][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=C][Ring2][Ring1][Branch2] | c16nc2ccccc2s1.c1ccc7c8c1.N14CCOCC1.C47.C58.N56 |
Cc1ccc(S(C)(=O)=O)cc1C(=O)NCCCN1CCCC1=O | 367719 | [C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][Ring1][Branch1][=O] | Cc1ccc(S(C)(=O)=O)cc14.N15CCCC1=O.C3CC5.C24=O.N23 |
COc1ccc(C)cc1-c1csc(NC(=O)CCn2cncn2)n1 | 368217 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][S][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][N][C][=N][C][=N][Ring1][Branch1][=N][Ring1][#C] | c14ccc(C)cc17.c17csc5n1.C3(=O)CC6.n16cncn1.CO4.N35 |
COc1cc(OC)nc(Oc2ccccc2-c2noc(C)n2)n1 | 48068 | [C][O][C][=C][C][Branch1][Ring1][O][C][=N][C][Branch2][Ring1][Ring2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1][=N][Ring2][Ring1][Branch1] | c13cc4nc5n1.c16ccccc17.c17noc(C)n1.CO3.O4C.O56 |
Cc1cc(F)cc2c1N(C(=O)c1cnc(C3CCCO3)s1)CCC2 | 1353647 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2][C][C][C][Ring2][Ring1][C] | Cc1cc(F)cc2c1N4CCC2.c15cnc6s1.C16CCCO1.C45=O |
O=C1CN(c2ccc(NC(=O)CCc3ccccc3F)cn2)CCN1 | 1628126 | [O][=C][C][N][Branch2][Ring1][N][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=N][Ring2][Ring1][C][C][C][N][Ring2][Ring1][Branch2] | O=C1CN5CCN1.c15ccc6cn1.c17ccccc1F.C4(=O)CC7.N46 |
O=C(C1CCCN1C(=O)C1CC1)N1CCc2sccc2C1 | 1056841 | [O][=C][Branch1][P][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2] | N13CCc2sccc2C1.C15CCCN14.O=C35.C46=O.C16CC1 |
CCCNC(=O)CNS(=O)(=O)c1cccc(N)c1C | 482810 | [C][C][C][N][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C] | S5(=O)(=O)c1cccc(N)c1C.C2(=O)C4.CCC3.N23.N45 |
O=C1NCCCCC1Nc1cccc(C(F)(F)F)c1 | 322525 | [O][=C][N][C][C][C][C][C][Ring1][#Branch1][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | O=C1NCCCCC13.c12cccc4c1.C4(F)(F)F.N23 |
CN(Cc1nccs1)C(=O)C1COc2ccc(F)cc2C1 | 1386499 | [C][N][Branch1][=Branch2][C][C][=N][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][O] | C15COc2ccc(F)cc2C1.c16nccs1.CN34.C35=O.C46 |
COC(=O)c1ccc(CNC(=O)Cc2cc(C)ccc2OC)cc1 | 1817977 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][C][=C][Ring2][Ring1][Ring2] | c19cc(C)ccc15.c17ccc8cc1.C4(=O)C9.C37=O.CO3.C68.N46.O5C |
Cn1cc(NCC2CCCC3CN(c4ncccn4)CC23)cn1 | 1496370 | [C][N][C][=C][Branch2][Ring1][#Branch2][N][C][C][C][C][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][#C][Ring1][O][C][=N][Ring2][Ring1][=Branch1] | C18CCCC2CN6CC12.Cn1cc7cn1.c16ncccn1.N57.C58 |
CN(Cc1cccc(F)c1)C(=O)c1ccc(N)nc1 | 721880 | [C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][N][=C][Ring1][#Branch1] | c15cccc(F)c1.c14ccc(N)nc1.CN23.C24=O.C35 |
COC(=O)CNCc1c(F)cccc1C(F)(F)F | 1264573 | [C][O][C][=Branch1][C][=O][C][N][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F] | c15c6cccc1F.C2(=O)C3.C6(F)(F)F.CO2.N34.C45 |
CCCC1CN(C(=O)c2c(F)cccc2OC)CC1NC(C)=O | 1408690 | [C][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][O][C][C][C][Ring1][S][N][C][Branch1][C][C][=O] | c17c5cccc1F.C18CN3CC16.CCC8.C37=O.C4(C)=O.O5C.N46 |
CC(NC(=O)CN1CCN(c2ccccc2O)CC1)c1ccccc1 | 800345 | [C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] | N15CCN6CC1.c16ccccc1O.c17ccccc1.C3(=O)C5.CC47.N34 |
COCCOc1cccc(CN2CCOC(C(N)=O)C2)c1 | 1435712 | [C][O][C][C][O][C][=C][C][=C][C][Branch1][P][C][N][C][C][O][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][=C][Ring1][S] | c15cccc8c1.N16CCOC7C1.C3C4.C7(N)=O.CO3.O45.C68 |
CC(C)n1ncc2c(C(=O)N3CCCC3)cc(C3CC3)nc21 | 169941 | [C][C][Branch1][C][C][N][N][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][Ring1][S][Ring2][Ring1][Ring1] | n16ncc2c5cc7nc21.N14CCCC1.CC6C.C45=O.C17CC1 |
COc1ccc(C(=O)n2nc(C)c(Br)c2C)cc1 | 1585379 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][N][=C][Branch1][C][C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][C][=C][Ring1][S] | C4(=O)n1nc(C)c(Br)c1C.c13ccc4cc1.CO3 |
CSc1ccc2nc(NC(=O)c3ccnn3C)sc2c1 | 230922 | [C][S][C][=C][C][=C][N][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C][S][C][Ring1][=C][=C][Ring2][Ring1][C] | c17ccc2nc5sc2c1.c16ccnn1C.C46=O.CS7.N45 |
COc1ccc(S(=O)(=O)Oc2ccc(C#N)c(F)c2)cc1 | 905826 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][F][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1] | c13ccc(S(=O)(=O)O4)cc1.c14ccc(C#N)c(F)c1.CO3 |
COCCN1CCN(C(=O)NC2CCCCC2C)CC1=O | 1441958 | [C][O][C][C][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][Ring1][S][=O] | N17CCN3CC1=O.C16CCCCC1C.C5C7.C34=O.CO5.N46 |
N#CC1(C(=O)OCc2nc(-c3ccccc3)no2)CCCC1 | 1046585 | [N][#C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][C][C][C][Ring2][Ring1][Ring2] | N#CC16CCCC1.c17nc8no1.c18ccccc1.C46=O.O45.C57 |
Cc1ccc(C(C)NS(=O)(=O)c2ccc(F)cc2)o1 | 342691 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring2][Ring1][C] | S4(=O)(=O)c1ccc(F)cc1.Cc1ccc5o1.C35C.N34 |
Cc1ccc(-c2noc(C3CC(=O)N(CC(C)C)C3)n2)nn1 | 1407242 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][=N][O][C][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Ring1][#Branch2][=N][Ring1][#C][N][=N][Ring2][Ring1][Branch1] | Cc1ccc5nn1.C16CC(=O)N4C1.c15noc6n1.C4C(C)C |
COc1ccccc1OCC(=O)c1ccc(O)c(C)c1O | 218352 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][Branch2][O] | c15ccc(O)c(C)c1O.c13ccccc14.C2C5=O.CO3.O24 |
CC(C)N(Cc1cccnc1)C(=O)Nc1cccc(Cl)c1 | 770625 | [C][C][Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c16cccc(Cl)c1.c17cccnc1.CC4C.N245.C23=O.C57.N36 |
C=CCc1cc(C(=O)NC(C)c2cccnc2)cc(OC)c1OC | 382544 | [C][=C][C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][O][C] | c18cc7cc4c15.c19cccnc1.C=CC8.C37=O.C69C.N36.O4C.O5C |
O=C(NCC1(O)CCOCC1)NC(c1ccccc1)c1ccccc1 | 961071 | [O][=C][Branch1][=C][N][C][C][Branch1][C][O][C][C][O][C][C][Ring1][#Branch1][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | C16(O)CCOCC1.c17ccccc1.c18ccccc1.O=C23.C578.N24.C46.N35 |
Cc1ccccc1OCc1ccc(C(=O)N2CCOCC2)o1 | 106126 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][O][Ring1][=N] | Cc1ccccc15.c17ccc6o1.N13CCOCC1.C36=O.O45.C47 |
CC(C)(C)OC(=O)N1CCC(Cn2c(CO)nc3ccccc32)CC1 | 1449543 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring1][C][N][C][Branch1][Ring1][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][C][Ring2][Ring1][C] | n17c8nc2ccccc21.N15CCC9CC1.CC6(C)C.C45=O.O46.C79.C8O |
CCN(CCC(=O)OC)Cc1cc(Br)cs1 | 716985 | [C][C][N][Branch1][=Branch2][C][C][C][=Branch1][C][=O][O][C][C][C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1] | c16cc(Br)cs1.C4CC2=O.N345.CC3.O2C.C56 |
O=S1(=O)CCC(NCCC(F)(F)F)c2ccccc21 | 850774 | [O][=S][=Branch1][C][=O][C][C][C][Branch1][N][N][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C] | O=S1(=O)CCC(N3)c2ccccc21.C3CC(F)(F)F |
CN(CC(=O)Nc1cccc(Cl)c1)C(=O)C1CCOC1 | 682397 | [C][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][O][C][Ring1][Branch1] | c15cccc(Cl)c1.C16CCOC1.C4C2=O.CN34.C36=O.N25 |
Cc1cc(C(=O)N2CCCC2c2cccn2C)c(C)o1 | 1814424 | [C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][N][Ring1][Branch1][C][=C][Branch1][C][C][O][Ring2][Ring1][Ring1] | Cc1cc4c(C)o1.N13CCCC15.c15cccn1C.C34=O |
Cc1ccc(NC(=O)Cn2cc3c(n2)CCCCC3)cc1 | 143016 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][=Branch1][Ring2][=N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2] | n16cc2c(n1)CCCCC2.Cc1ccc5cc1.C4(=O)C6.N45 |
COc1cccc(C2CC(=O)Nc3ccsc32)c1 | 227801 | [C][O][C][=C][C][=C][C][Branch1][P][C][C][C][=Branch1][C][=O][N][C][C][=C][S][C][=Ring1][Branch1][Ring1][#Branch2][=C][Ring1][S] | c14cccc(C2CC(=O)Nc3ccsc32)c1.CO4 |
CSc1ccncc1C(=O)Nc1ccc(F)cc1F | 4122 | [C][S][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c13ccc(F)cc1F.c15ccncc14.C24=O.CS5.N23 |
COc1ccc(SCC(=O)N2CC(=O)Nc3ccccc32)cc1 | 132712 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][S][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | N14CC(=O)Nc2ccccc21.c15ccc7cc1.C6C4=O.CO5.S67 |
Cc1cc2c(SCc3cc(=O)n4ccccc4n3)ncnc2s1 | 1913716 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][S][C][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][O][N][=C][N][=C][Ring2][Ring1][Ring1][S][Ring2][Ring1][=Branch1] | c16cc(=O)n2ccccc2n1.Cc1cc2c7ncnc2s1.S57.C56 |
Cc1cc(C2CCCN2C(=O)C2CCCN(C(N)=O)C2)on1 | 1478408 | [C][C][C][=C][Branch2][Ring1][O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][O][N][=Ring2][Ring1][Branch1] | C15CCCN4C1.Cc1cc6on1.C16CCCN13.C35=O.C4(N)=O |
CCCS(=O)(=O)NCC(O)c1cc(C)c(C)cc1OC | 712789 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][O][C] | c15cc(C)c(C)cc12.CCCS4(=O)=O.C3C5O.N34.O2C |
Cc1nn(C(=O)CCC(=O)n2nc(C)c(Cl)c2C)c(C)c1Cl | 1779005 | [C][C][=N][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][N][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Branch1][C][C][=C][Ring2][Ring1][Ring2][Cl] | Cc1nn(C(=O)CCC(=O)n2nc(C)c(Cl)c2C)c(C)c1Cl |
CC1CCN(C(=O)Cn2nnnc2-c2ccc(Cl)cc2)CC1 | 171830 | [C][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][N][N][=N][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch1] | CC1CCN3CC1.c15ccc(Cl)cc1.n14nnnc15.C3(=O)C4 |
CS(=O)(=O)c1ccc(C(=O)c2ccncc2)o1 | 1754925 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][O][Ring1][=N] | CS(=O)(=O)c1ccc3o1.c14ccncc1.C34=O |
COCCn1c(C2CCCO2)nc2cc(C(F)(F)F)ccc21 | 1642873 | [C][O][C][C][N][C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Ring2][Ring1][C] | n14c6nc2cc5ccc21.C16CCCO1.C5(F)(F)F.C3C4.CO3 |
O=C1COc2ccc(NC(=O)c3ccc4cc[nH]c4c3)cc2N1 | 1634525 | [O][=C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][N][Ring2][Ring1][=Branch1] | O=C1COc2ccc6cc2N1.c17ccc2cc[nH]c2c1.C57=O.N56 |
NC(=O)c1csc(C(=O)Nc2ccccc2OC(F)F)c1 | 737775 | [N][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F][=C][Ring2][Ring1][C] | c15ccccc14.c17csc6c1.O4C(F)F.NC7=O.C36=O.N35 |
CCOc1ccc(CNC(=O)NC(C)c2nccs2)cc1OC | 1869410 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][C][O][C] | c16ccc%11cc17.c1%10nccs1.C34=O.C9%10C.CC5.O56.C8%11.N38.N49.O7C |
CNC(C)(CCSc1cccc(Cl)c1)C(=O)OC | 745491 | [C][N][C][Branch1][C][C][Branch1][#C][C][C][S][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C] | C3(C)(CC4)C2=O.c15cccc(Cl)c1.CN3.S45.O2C |
CCOC(=O)NC1CCCN(CC(=O)Nc2c(C)nn(C)c2C)C1 | 1000186 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][C][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][C][Ring2][Ring1][C] | c18c(C)nn(C)c1C.C19CCCN7C1.C7C5=O.C34=O.CC6.O36.N49.N58 |
CCOc1ccc(NC(=O)c2cnc3ccc(C)cn23)cn1 | 1395467 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][Branch1][C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][C][=N][Ring2][Ring1][Ring1] | c18cnc2ccc(C)cn12.c16ccc7cn1.C48=O.CC5.O56.N47 |
Cc1c(C(=O)N(C)CCC#N)cnn1-c1ccc(Br)cc1 | 987215 | [C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][#N][C][=N][N][Ring1][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | Cc1c4cnn15.c15ccc(Br)cc1.C3CC#N.C24=O.N23C |
O=C(c1nccs1)C1CCN(C(=O)CC2CCCC2)CC1 | 223466 | [O][=C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][=C] | C15CCN3CC1.c14nccs1.C16CCCC1.C3(=O)C6.O=C45 |
C#CCN1CCN(CC(=O)NC(C)c2cc(OC)ccc2OC)CC1 | 1367494 | [C][#C][C][N][C][C][N][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][C][C][Ring2][Ring1][=Branch1] | c19cc4ccc15.N16CCN7CC1.C7C3=O.C#CC6.C89C.N38.O4C.O5C |
CC1(C)CS(=O)(=O)N(Cc2c(F)cccc2Cl)C1=O | 789942 | [C][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][Ring1][P][=O] | CC1(C)CS(=O)(=O)N3C1=O.c14c(F)cccc1Cl.C34 |
CCOc1cc(NC(=O)c2scnc2C2CC2)ccc1OC | 1347624 | [C][C][O][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][=C][C][=C][Ring1][P][O][C] | c15cc7ccc16.c18scnc19.C38=O.C19CC1.CC4.O45.N37.O6C |
O=C(CCNC1=NS(=O)(=O)c2ccccc21)NCC1CCOC1 | 553647 | [O][=C][Branch2][Ring1][#Branch1][C][C][N][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][N][C][C][C][C][O][C][Ring1][Branch1] | N4C1=NS(=O)(=O)c2ccccc21.O=C3CC4.C16CCOC1.N35.C56 |
CCc1onc(C)c1NC(=O)c1ccc2[nH]cnc2c1 | 1736495 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2] | c15ccc2[nH]cnc2c1.c16onc(C)c14.C35=O.CC6.N34 |
C#CCCN1CCN(C(=O)COc2ccccc2C(C)CC)CC1 | 857628 | [C][#C][C][C][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][C][C][Ring2][Ring1][Ring2] | N16CCN3CC1.c15ccccc17.C#CCC6.C3(=O)C4.C7(C)CC.O45 |
O=C(Nc1nc[nH]n1)c1cccnc1Sc1ccccc1 | 387528 | [O][=C][Branch1][=Branch2][N][C][N][=C][NH1][N][=Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14cccnc15.c16ccccc1.c13nc[nH]n1.O=C24.N23.S56 |
O=S(=O)(NCCn1ccnc1)c1c(Cl)cccc1Cl | 1627278 | [O][=S][=Branch1][C][=O][Branch1][O][N][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl] | O=S3(=O)c1c(Cl)cccc1Cl.n14ccnc1.C2C4.N23 |
NC(=O)C1CCCCN1c1cccc(Cl)c1CO | 569521 | [N][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][O] | c12cccc(Cl)c14.C13CCCCN12.NC3=O.C4O |
COc1ccccc1CCNC(=O)Cc1cn2ccsc2n1 | 365964 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2] | c16cn2ccsc2n1.c14ccccc17.C3(=O)C6.C7C5.CO4.N35 |
CS(=O)(=O)NC1CCN(C(=O)c2cc3ccoc3s2)C1 | 1168585 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][C][=C][O][C][=Ring1][Branch1][S][Ring1][Branch2][C][Ring1][#C] | c17cc2ccoc2s1.C16CCN4C1.CS5(=O)=O.C47=O.N56 |
CNc1ncc(CN(C)C(=O)c2c[nH]nc2C2CCCCC2)cn1 | 1404409 | [C][N][C][=N][C][=C][Branch2][Ring1][=Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][=N][Ring2][Ring1][=Branch1] | c15ncc7cn1.c16c[nH]nc18.C18CCCCC1.N34C.C36=O.CN5.C47 |
COc1c(F)cc(NC(=O)CCOCc2ccccc2)cc1F | 1231829 | [C][O][C][=C][Branch1][C][F][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][F] | c16c(F)cc7cc1F.c18ccccc1.C3(=O)CC4.CO6.N37.O45.C58 |
CCn1ccc(C(=O)Nc2nc3cc(C)cc(C)c3s2)n1 | 216604 | [C][C][N][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=N][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][S][Ring1][O][=N][Ring2][Ring1][Ring1] | c15nc2cc(C)cc(C)c2s1.n17ccc6n1.C46=O.CC7.N45 |
O=C(Nc1nnc(Cc2ccc(F)cc2)o1)c1ccco1 | 1780951 | [O][=C][Branch2][Ring1][#Branch1][N][C][=N][N][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring1][=N][C][=C][C][=C][O][Ring1][Branch1] | c17ccc(F)cc1.c14nnc6o1.c15ccco1.O=C35.N34.C67 |
CCCNC(=O)C(C)NC(=O)Nc1cc(OC)cc(OC)c1 | 528221 | [C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | c19cc5cc6c1.C2(=O)C8C.CCC7.C34=O.N27.N38.N49.O5C.O6C |
CC(NC(=O)c1ccn(-c2ccc(F)cc2)n1)C1CCCO1 | 1628508 | [C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=Ring1][N][C][C][C][C][O][Ring1][Branch1] | c17ccc(F)cc1.c15ccn7n1.C16CCCO1.CC46.C35=O.N34 |
Cc1cc(NC(=O)CSc2ncnc3sccc23)no1 | 1768312 | [C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=N][C][S][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][=N][O][Ring2][Ring1][Ring1] | c17ncnc2sccc12.Cc1cc6no1.C4(=O)C5.N46.S57 |
CCCn1ncc(C(=O)N2CCC(C(F)(F)F)CC2)c1C | 1401233 | [C][C][C][N][N][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][#Branch2][=C][Ring1][P][C] | n15ncc4c1C.N13CCC6CC1.C6(F)(F)F.CCC5.C34=O |
CN(CCCNC(=O)c1cnccn1)c1ccccc1F | 766477 | [C][N][Branch1][P][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c15ccccc1F.c16cnccn1.C3CC4.CN35.C26=O.N24 |
Cc1ccc(C(N)=O)c(OCC(=O)NCC2CCCO2)c1 | 191088 | [C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][=C][Ring2][Ring1][Ring2] | Cc1ccc7c5c1.C18CCCO1.C4C3=O.C7(N)=O.O45.N36.C68 |
COCCOC1CCN(C(=O)c2cccc(OC)c2F)CC1 | 1739621 | [C][O][C][C][O][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][F][C][C][Ring1][P] | c18cccc7c1F.C16CCN3CC1.C4C5.C38=O.CO4.O56.O7C |
O=S(=O)(Oc1cccc(F)c1)c1ccc2c(c1)CCC2 | 285117 | [O][=S][=Branch1][C][=O][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | O=S(=O)(O3)c1ccc2c(c1)CCC2.c13cccc(F)c1 |
Cc1ccnc(-c2ccc(NC(=O)NCc3ncn(C)n3)cc2)n1 | 1421523 | [C][C][=C][C][=N][C][Branch2][Ring1][=N][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][=C][Ring1][P][=N][Ring2][Ring1][#Branch1] | Cc1ccnc9n1.c19ccc7cc1.c18ncn(C)n1.C45=O.N47.N56.C68 |
Cn1ccnc1COc1ccc(C(=O)OCc2ccccn2)cc1 | 1450716 | [C][N][C][=C][N][=C][Ring1][Branch1][C][O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S] | c16ccc7cc1.Cn1ccnc18.c19ccccn1.C37=O.C48.O46.O35.C59 |
CC(C)c1ncc(C(=O)Nc2ccc(F)cc2)c(N)n1 | 1886014 | [C][C][Branch1][C][C][C][=N][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][N][=N][Ring1][P] | c16ncc5c(N)n1.c14ccc(F)cc1.CC6C.C35=O.N34 |
COc1cccc2sc(NC(=O)CCNC(=O)C(C)(C)C)nc12 | 574527 | [C][O][C][=C][C][=C][C][S][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=N][C][Ring2][Ring1][Branch1][=Ring1][P] | c15cccc2sc7nc12.C4(=O)C(C)(C)C.C3(=O)CC6.CO5.N37.N46 |
Cc1cc(N2CCC(N3CCN(C)C3=O)CC2)nc(N)n1 | 1016860 | [C][C][=C][C][Branch2][Ring1][=Branch1][N][C][C][C][Branch1][N][N][C][C][N][Branch1][C][C][C][Ring1][=Branch1][=O][C][C][Ring1][=N][=N][C][Branch1][C][N][=N][Ring2][Ring1][Ring2] | Cc1cc4nc(N)n1.N14CCC5CC1.N15CCN(C)C1=O |
Cc1ccc2c(c1C)CCNC2CSc1ncccn1 | 1092721 | [C][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][C][C][C][N][C][Ring1][Branch2][C][S][C][=N][C][=C][C][=N][Ring1][=Branch1] | Cc1ccc2c(c1C)CCNC2C3.c14ncccn1.S34 |
Cc1cc(C(=O)N2CCCC(C(=O)c3nccn3C)C2)c(=O)[nH]c1C | 1419144 | [C][C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=N][C][=Branch1][C][=O][C][=N][C][=C][N][Ring1][Branch1][C][C][Ring1][=C][C][=Branch1][C][=O][NH1][C][=Ring2][Ring1][#Branch1][C] | Cc1cc7c(=O)[nH]c1C.N14CCCC6C1.c15nccn1C.C47=O.C56=O |
Cc1cc(NC(=O)C2CCN(C(C(N)=O)c3ccccc3)CC2)no1 | 1667708 | [C][C][=C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][C][C][N][Branch1][P][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][=N][O][Ring2][Ring1][Branch2] | C17CCN5CC1.Cc1cc6no1.c18ccccc1.C58C(N)=O.C47=O.N46 |
COc1cc(CNC(=O)c2cc3c(s2)CCC3)ccn1 | 371942 | [C][O][C][=C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Ring1][=Branch1][=C][C][=N][Ring2][Ring1][C] | c17cc2c(s1)CCC2.c15cc8ccn1.C47=O.CO5.C68.N46 |
CCN(CCO)C(=O)c1ccc(Cn2ccccc2=O)o1 | 1553318 | [C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][O][Ring1][=N] | n17ccccc1=O.c16ccc8o1.N345.C5CO.C36=O.CC4.C78 |
CC(=O)NC1(C(=O)NC2CCCCC2)CCCCC1 | 16251 | [C][C][=Branch1][C][=O][N][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][Ring1][#C] | C157CCCCC1.C16CCCCC1.CC3=O.C47=O.N35.N46 |
COc1ccc(Cl)cc1CN(C)Cc1nccn1C(F)F | 1201403 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][Branch1][C][C][C][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][C][F][F] | c12ccc(Cl)cc17.c16nccn15.N34C.C5(F)F.CO2.C37.C46 |
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