SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cn1cc(C(=O)OCCOc2ccc(S(N)(=O)=O)cc2)cn1 | 379232 | [C][N][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][O][C][C][O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=N][Ring2][Ring1][Branch1] | c16ccc(S(N)(=O)=O)cc1.Cn1cc7cn1.C37=O.C4C5.O34.O56 |
CCCCNC(=O)C(C)N1CCc2cc(F)ccc2C1 | 1415885 | [C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O] | N15CCc2cc(F)ccc2C1.C3(=O)C5C.CCCC4.N34 |
COc1cc(OC)c(NS(=O)(=O)c2cccs2)cc1Cl | 155067 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][S][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][P][Cl] | c13cc4c6cc1Cl.S5(=O)(=O)c1cccs1.CO3.O4C.N56 |
O=C(Cc1c[nH]c2ccccc12)N1CCCCC1c1ccccn1 | 1152515 | [O][=C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] | c14c[nH]c2ccccc12.N13CCCCC15.c15ccccn1.O=C3C4 |
CC1(C)CN(C(=O)NCc2cccc(F)c2)CC1(C)O | 1401951 | [C][C][Branch1][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][P][Branch1][C][C][O] | CC1(C)CN3CC1(C)O.c16cccc(F)c1.C34=O.N45.C56 |
Nc1ccc2c(c1)N(CC(=O)c1ccccc1)C(=O)CS2 | 1710754 | [N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][=C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][S][Ring1][P] | Nc1ccc2c(c1)N(CC3=O)C(=O)CS2.c13ccccc1 |
CCNC(=O)COc1cccc(NC(=O)NCc2ccccn2)c1 | 590555 | [C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][P] | c17cccc%10c1.c1%11ccccn1.C3(=O)C6.C45=O.CC8.N38.O67.N4%10.N59.C9%11 |
CCN(Cc1c(C)nn(C)c1C)C(=O)C1COc2ccccc2C1 | 1474125 | [C][C][N][Branch1][S][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | C16COc2ccccc2C1.c17c(C)nn(C)c1C.N345.C36=O.CC4.C57 |
CC1CN(C(=O)C(C)n2cncn2)c2cc(Cl)ccc2O1 | 1106765 | [C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring2][Ring1][Ring2] | CC1CN3c2cc(Cl)ccc2O1.C3(=O)C4C.n14cncn1 |
O=C(c1ccnnc1)N1CCC2OCCCC2(COCC2CC2)C1 | 1926353 | [O][=C][Branch1][=Branch2][C][=C][C][=N][N][=C][Ring1][=Branch1][N][C][C][C][O][C][C][C][C][Ring1][=Branch1][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][C][Ring1][S] | N13CCC2OCCCC27C1.c16ccnnc1.O=C36.C18CC1.C47.O45.C58 |
COc1ccc(Br)cc1-c1ncccn1 | 1247621 | [C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=N][C][=C][C][=N][Ring1][=Branch1] | c12ccc(Br)cc13.c13ncccn1.CO2 |
COc1ccc(CCNC(=O)c2cccc(C#N)c2)cc1 | 79000 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1] | c16cccc(C#N)c1.c14ccc7cc1.C7C5.C36=O.CO4.N35 |
O=C(Cc1ccc2c(c1)OCCO2)Nc1ccccc1-n1cccn1 | 519804 | [O][=C][Branch2][Ring1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1] | c15ccc2c(c1)OCCO2.c14ccccc16.n16cccn1.O=C3C5.N34 |
Cc1cccc(NC(=O)N2CCCC(Cn3ccnn3)C2)n1 | 1758393 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=Branch2][C][N][C][=C][N][=N][Ring1][Branch1][C][Ring1][N][=N][Ring2][Ring1][Branch1] | Cc1cccc6n1.N15CCCC8C1.n17ccnn1.C45=O.N46.C78 |
CN(C)C(=O)Cc1nc(-c2cccc(Br)c2)cs1 | 1810994 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=C][S][Ring1][N] | c15cccc(Br)c1.c14nc5cs1.C3(=O)C4.CN3C |
CC(C)N(C)S(=O)(=O)NCCS(=O)(=O)c1ccccc1 | 1095102 | [C][C][Branch1][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | C3CS(=O)(=O)c1ccccc1.N2(C)S(=O)(=O)N3.CC2C |
CCC(Oc1ccccc1)C(=O)N1CCC(C(=O)OC)CC1 | 1764174 | [C][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][Ring1][#Branch2] | N13CCC6CC1.CCC4C3=O.c15ccccc1.C26=O.O45.O2C |
NS(=O)(=O)c1ccc(-n2cccc2CO)cc1 | 1590974 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][Ring1][Branch1][C][O][C][=C][Ring1][=N] | NS(=O)(=O)c1ccc4cc1.n14cccc13.C3O |
Cc1ccc(-c2nc(Cn3c(=O)oc4ccccc43)no2)cc1C | 877455 | [C][C][=C][C][=C][Branch2][Ring1][N][C][=N][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=N][O][Ring1][S][C][=C][Ring2][Ring1][=Branch1][C] | n15c(=O)oc2ccccc21.Cc1ccc7cc1C.c17nc6no1.C56 |
O=C(C1CC=CC1)N1CCC2(CCC(=O)N2Cc2ccncc2)CC1 | 1927181 | [O][=C][Branch1][Branch2][C][C][C][=C][C][Ring1][Branch1][N][C][C][C][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C] | N13CCC2(CCC(=O)N25)CC1.c16ccncc1.C14CC=CC1.O=C34.C56 |
CNC(=O)NC(C)(C)C(=O)NCC1(c2ccccc2)CC1 | 737121 | [C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2] | C6(C)(C)C5=O.c19ccccc1.C189CC1.C34=O.CN3.N46.N57.C78 |
O=C(NCC(O)c1cccc(F)c1)C1CCCC1 | 678218 | [O][=C][Branch2][Ring1][C][N][C][C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][C][C][Ring1][Branch1] | c15cccc(F)c1.C14CCCC1.C3C5O.O=C24.N23 |
O=C1CCC(C(=O)N2CCC(OCc3ccc(F)cc3)CC2)N1 | 1432085 | [O][=C][C][C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C][N][Ring2][Ring1][=Branch1] | N14CCC6CC1.c18ccc(F)cc1.O=C1CCC7N1.C47=O.O56.C58 |
CCOc1ccccc1OC(=O)c1cc(=O)[nH]c2ccccc12 | 928169 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1] | c17cc(=O)[nH]c2ccccc12.c15ccccc16.C37=O.CC4.O45.O36 |
COc1cc(CNc2cccc(SC)c2)cc2c1OCCO2 | 1221664 | [C][O][C][=C][C][Branch1][#C][C][N][C][=C][C][=C][C][Branch1][Ring1][S][C][=C][Ring1][Branch2][=C][C][=C][Ring1][S][O][C][C][O][Ring1][=Branch1] | c13cc6cc2c1OCCO2.c15cccc7c1.CO3.C46.N45.S7C |
Cc1cncc(C2CCN(c3nc(C)cc(C)n3)CC2)n1 | 1029715 | [C][C][=C][N][=C][C][Branch2][Ring1][=Branch2][C][C][C][N][Branch1][#C][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][C][Ring1][=C][=N][Ring2][Ring1][Ring2] | c14nc(C)cc(C)n1.Cc1cncc5n1.C15CCN4CC1 |
CCC(C)n1ncc(C(=O)NC(C)Cc2cc(C)[nH]n2)c1C1CC1 | 1360585 | [C][C][C][Branch1][C][C][N][N][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][=C][Branch1][C][C][NH1][N][=Ring1][=Branch1][=C][Ring1][P][C][C][C][Ring1][Ring1] | n16ncc5c18.c17cc(C)[nH]n1.CCC6C.C4(C)C7.C35=O.C18CC1.N34 |
C=CCNC(=O)N1CCC(C(=O)Nc2ccc(C)cn2)CC1 | 770655 | [C][=C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1][C][C][Ring1][S] | N14CCC8CC1.c17ccc(C)cn1.C=CC6.C34=O.C58=O.N36.N57 |
CCOCC(=O)Nc1ccc2c(c1)CCCN2C(=O)OC(C)(C)C | 987728 | [C][C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | c19ccc2c(c1)CCCN25.C7C4=O.C8(C)(C)C.C35=O.CC6.O67.N49.O38 |
COc1ccc(C(=O)NCc2cn(-c3ccccc3)nn2)c(OC)c1 | 1302113 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1] | c15ccc8c6c1.c19cn%10nn1.c1%10ccccc1.C48=O.CO5.N47.C79.O6C |
Cc1cnc(NC(=O)NCCNc2nc3ccccc3s2)s1 | 583810 | [C][C][=C][N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][S][Ring2][Ring1][Branch1] | c19nc2ccccc2s1.Cc1cnc8s1.C45=O.C6C7.N48.N56.N79 |
CCn1cc(CCNC(=O)CC(C)C)c2cccnc21 | 1855252 | [C][C][N][C][=C][Branch1][=C][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][C] | n15cc6c2cccnc21.C3(=O)CC(C)C.C6C4.CC5.N34 |
CCN(CCC(=O)OC)C(=O)c1cnc2c(c1)c(C)nn2C | 1234517 | [C][C][N][Branch1][=Branch2][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][=N][N][Ring1][#Branch1][C] | c17cnc2c(c1)c(C)nn2C.C6CC3=O.N456.C47=O.CC5.O3C |
CC1CC(C)CN(C(=O)CSc2nc(C(C)C)n[nH]2)C1 | 1606802 | [C][C][C][C][Branch1][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][NH1][Ring1][Branch2][C][Ring2][Ring1][Ring1] | CC1CC(C)CN3C1.c16nc5n[nH]1.C3(=O)C4.C5(C)C.S46 |
COc1cccc(CNC(=O)c2cccc(C)c2O)c1OC | 1187292 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][=C][Ring2][Ring1][C][O][C] | c14cccc8c15.c17cccc(C)c1O.C37=O.CO4.C68.N36.O5C |
Cn1cc(CC(=O)N2CCCCC2Cn2cccn2)c2ccccc21 | 956910 | [C][N][C][=C][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2] | Cn1cc6c2ccccc21.N13CCCCC15.n14cccn1.C6C3=O.C45 |
CN(CC(O)C1CC1)C(=O)CCn1cnc2ccccc21 | 1303595 | [C][N][Branch1][O][C][C][Branch1][C][O][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | n15cnc2ccccc21.C3(=O)CC5.C4C6O.CN34.C16CC1 |
Cc1ccccc1N1CCN(C(=O)C2(C#N)CCCCC2)CC1 | 1579866 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][C][C][C][C][Ring1][Branch2][C][C][Ring1][S] | C15(C#N)CCCCC1.Cc1ccccc14.N14CCN3CC1.C35=O |
CCOc1ccc(NC(=O)Cn2nnc3ccccc3c2=O)c(C)c1 | 763813 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | n18nnc2ccccc2c1=O.c16ccc7c(C)c1.C4(=O)C8.CC5.O56.N47 |
COc1ccc(C)cc1-c1cc(CO)c(=O)n(CC(C)C)n1 | 1244225 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][=C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=Ring1][=N] | c15cc4c(=O)n3n1.c12ccc(C)cc15.C3C(C)C.CO2.C4O |
COc1cccc(NCc2c[nH]c3ccccc23)c1 | 664276 | [C][O][C][=C][C][=C][C][Branch1][S][N][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][Ring1][P] | c17c[nH]c2ccccc12.c14cccc6c1.CO4.N56.C57 |
NC(=O)CCNC(=O)c1cccc(Br)c1 | 482314 | [N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c14cccc(Br)c1.NC(=O)CC3.C24=O.N23 |
CC1(C(=O)NCCN2CCOCC2)Cc2ccccc2C(=O)O1 | 1209048 | [C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring2][Ring1][=Branch1] | CC16Cc2ccccc2C(=O)O1.N15CCOCC1.C36=O.C4C5.N34 |
Cc1ccc(CC(=O)N(C)Cc2nc(-c3cccs3)no2)cc1 | 290351 | [C][C][=C][C][=C][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc7cc1.c16nc8no1.c18cccs1.C7C4=O.N45C.C56 |
COc1ncccc1NC(=O)c1ccc(-c2ccsc2)nc1C | 1689485 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][N][=C][Ring1][O][C] | c16ccc7nc1C.c14ncccc15.c17ccsc1.C36=O.CO4.N35 |
CN(Cc1ccccc1N1CCOCC1)C(=O)Cc1cccc(F)c1 | 731076 | [C][N][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c15ccccc14.c16cccc(F)c1.N14CCOCC1.C2(=O)C6.CN23.C35 |
CCn1c(SCC(=O)Nc2ccccc2)nnc1C1CC1 | 64366 | [C][C][N][C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][S][C][C][C][Ring1][Ring1] | n16c7nnc18.c15ccccc1.C4C3=O.C18CC1.CC6.S47.N35 |
COCC(=O)NCCNC(=O)c1cc2ccccc2n1C | 424426 | [C][O][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C] | c18cc2ccccc2n1C.C5C3=O.C6C7.C48=O.CO5.N36.N47 |
CCn1c(=O)c(C#N)nn(-c2ccc(Cl)cc2)c1=O | 46574 | [C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][S][=O] | n13c(=O)c(C#N)nn4c1=O.c14ccc(Cl)cc1.CC3 |
O=C(Nc1cccc(NC(=O)C2CC2)c1)c1ccccn1 | 242376 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][Ring1][N][C][=C][C][=C][C][=N][Ring1][=Branch1] | c15cccc6c1.c17ccccn1.O=C37.C48=O.C18CC1.N35.N46 |
CCc1nc2n(n1)CCCC2NC(=O)Nc1cccc2c1CCCC2 | 1309397 | [C][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1] | c16nc2n(n1)CCCC2N3.c15cccc2c1CCCC2.C34=O.CC6.N45 |
CCCn1c(CCCNC(=O)c2ccco2)nc2ccccc21 | 140567 | [C][C][C][N][C][Branch1][S][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | n16c7nc2ccccc21.c15ccco1.C7CC4.CCC6.C35=O.N34 |
CCOc1cccc(N2CCN(Cc3c(C)nn(C)c3OC)CC2)n1 | 1421026 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][O][N][C][C][N][Branch1][P][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][O][C][C][C][Ring1][S][=N][Ring2][Ring1][=Branch1] | c19c(C)nn(C)c16.c15cccc8n1.N18CCN7CC1.CC4.O45.C79.O6C |
Cc1nccn1-c1nccnc1C1CCCN(Cc2ccccc2)C1 | 1025609 | [C][C][=N][C][=C][N][Ring1][Branch1][C][=N][C][=C][N][=C][Ring1][=Branch1][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N] | c15nccnc16.C16CCCN3C1.Cc1nccn15.c14ccccc1.C34 |
Cc1ccc(SCC(O)c2ccc(S(C)(=O)=O)cc2)nc1 | 1119814 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][S][C][C][Branch1][C][O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][N][=C][Ring2][Ring1][Ring2] | c14ccc(S(C)(=O)=O)cc1.Cc1ccc5nc1.C3C4O.S35 |
O=C(Nc1nc2c(s1)Cc1ccccc1-2)c1ccco1 | 4395 | [O][=C][Branch2][Ring1][=Branch1][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][O][Ring1][Branch1] | c14nc2c(s1)Cc1ccccc1-2.c15ccco1.O=C35.N34 |
Cc1cc(NC(=O)C2CC3CCC2O3)n(-c2ccccc2F)n1 | 963087 | [C][C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][O][Ring1][Branch1][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][=Ring2][Ring1][=Branch1] | Cc1cc5n7n1.C16CC2CCC1O2.c17ccccc1F.C46=O.N45 |
CNC(=O)CNC(=O)CSc1ccc(Br)cc1C | 173047 | [C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C] | c16ccc(Br)cc1C.C2(=O)C4.C3(=O)C5.CN2.N34.S56 |
CCCN(CC(F)(F)F)C(=O)c1cccc2[nH]ncc12 | 700366 | [C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][=C][C][=C][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1] | c16cccc2[nH]ncc12.C5C(F)(F)F.CCC4.N345.C36=O |
COCCNC(=O)c1onc(S(C)(=O)=O)c1N | 1137789 | [C][O][C][C][N][C][=Branch1][C][=O][C][O][N][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=Ring1][=Branch2][N] | c15onc(S(C)(=O)=O)c1N.C3C4.C25=O.CO3.N24 |
COC(=O)CCCC(=O)c1cc(Cl)c(OC)c(Cl)c1 | 1252871 | [C][O][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][Ring1][O][C][C][Branch1][C][Cl][=C][Ring1][#Branch2] | c14cc(Cl)c3c(Cl)c1.C2(=O)CCCC4=O.CO2.O3C |
NC(=O)Nc1cccc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)c1 | 443136 | [N][C][=Branch1][C][=O][N][C][=C][C][=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][Ring2][Ring1][Branch1] | c16cccc7c1.c19ccc(F)cc1.c18ccn9n1.NC4=O.C58=O.N46.N57 |
O=C(CC1(O)CCCCC1)NC1(c2ccccc2)CCOCC1 | 1054072 | [O][=C][Branch1][=N][C][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C][C][Ring1][N] | C15(O)CCCCC1.C146CCOCC1.c16ccccc1.O=C3C5.N34 |
Cc1nn(C)cc1CNC(=O)c1cc(-c2ccccc2)on1 | 63263 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O] | Cc1nn(C)cc16.c15cc7on1.c17ccccc1.C35=O.C46.N34 |
O=C(CNC(=O)c1ccc2c(n1)NC(=O)CS2)NCc1ccco1 | 1174575 | [O][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][Ring1][Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1] | c17ccc2c(n1)NC(=O)CS2.c18ccco1.O=C3C5.C47=O.N45.N36.C68 |
CCC(Oc1ccccc1F)C(=O)NCCOC | 175085 | [C][C][C][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][N][C][C][O][C] | c15ccccc1F.CCC3C2=O.C6C4.O35.N26.O4C |
Cc1ccc(Nc2ncnc(NCCc3cccs3)c2N)nc1 | 545326 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=N][C][=N][C][Branch1][O][N][C][C][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][=C][N][N][=C][Ring2][Ring1][=Branch1] | c16ncnc7c1N.Cc1ccc5nc1.c18cccs1.C4C8.N56.N47 |
COc1ccccc1C1(O)C(=O)Nc2ccc(Cl)cc21 | 1391730 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][N] | c13ccccc1C1(O)C(=O)Nc2ccc(Cl)cc21.CO3 |
CCCC(=O)N1CCC2(CC1)NC(=O)c1cc(C)ccc1N2 | 455387 | [C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][Ring1][=C] | N13CCC2(CC1)NC(=O)c1cc(C)ccc1N2.CCCC3=O |
O=C(COC1CCCCC1)Nc1ccn(Cc2ccccn2)n1 | 814171 | [O][=C][Branch1][O][C][O][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=Ring1][N] | C15CCCCC1.c16ccn7n1.c18ccccn1.O=C3C4.O45.N36.C78 |
CCCC1(CO)CCCN(C(=O)CCN2CCCC2=O)C1 | 1408968 | [C][C][C][C][Branch1][Ring1][C][O][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][Ring2][Ring1][C] | C156CCCN3C1.N14CCCC1=O.C3(=O)CC4.CCC5.C6O |
CCCN(CCO)S(=O)(=O)c1ccc(C(C)(C)C)cc1 | 663111 | [C][C][C][N][Branch1][Ring2][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | S4(=O)(=O)c1ccc5cc1.C5(C)(C)C.CCC2.N234.C3CO |
O=C(NCC(=O)N1CCc2ccccc21)c1ccc2ccccc2c1 | 1807944 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c16ccc2ccccc2c1.N14CCc2ccccc21.C5C4=O.O=C36.N35 |
O=C(COc1ccc(-c2nnco2)cc1)NCc1ccccc1 | 109519 | [O][=C][Branch2][Ring1][Ring2][C][O][C][=C][C][=C][Branch1][Branch2][C][=N][N][=C][O][Ring1][Branch1][C][=C][Ring1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccc8cc1.c17ccccc1.c18nnco1.O=C3C4.O45.N36.C67 |
COC(=O)C1CCN(C(=O)NCCCc2c(C)noc2C)CC1 | 1277699 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][C][Ring2][Ring1][Ring1] | C17CCN4CC1.c18c(C)noc1C.C6CC8.C37=O.C45=O.CO3.N56 |
COC(=O)CCNS(=O)(=O)c1ccc(C#N)c(Cl)c1 | 1560417 | [C][O][C][=Branch1][C][=O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][Cl][=C][Ring1][=Branch2] | S4(=O)(=O)c1ccc(C#N)c(Cl)c1.C2(=O)CC3.CO2.N34 |
COc1cc(Nc2ncc(N)cc2OC)cc(OC)c1 | 1136957 | [C][O][C][=C][C][Branch1][#C][N][C][=N][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C] | c13cc5cc7c1.c16ncc(N)cc14.CO3.N67.O4C.O5C |
COc1ccc(F)cc1NC(=O)c1ccnc(OCC(F)F)c1 | 1445078 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=C][Ring1][O] | c15ccc(F)cc16.c17ccnc4c1.C3C(F)F.C27=O.CO5.N26.O34 |
CC1CC(c2ccc(F)cc2)CN1C(=O)CCN1CCCC1=O | 1120726 | [C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][N][Ring1][N][C][=Branch1][C][=O][C][C][N][C][C][C][C][Ring1][Branch1][=O] | CC1CC5CN13.c15ccc(F)cc1.N14CCCC1=O.C3(=O)CC4 |
OC1CN(Cc2ccc(-c3cc[nH]n3)o2)Cc2ccccc21 | 1239484 | [O][C][C][N][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][O][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | OC1CN4Cc2ccccc21.c15ccc6o1.c16cc[nH]n1.C45 |
CC(=O)Nc1ccccc1NC(=O)c1ccc2ccccc2c1 | 18455 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c17ccc2ccccc2c1.c15ccccc16.CC3=O.C47=O.N35.N46 |
Cc1oc(-c2ccco2)nc1Cn1ccc(=O)c2sccc21 | 1894656 | [C][C][O][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][C][=Ring1][#Branch2][C][N][C][=C][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][Ring1][#Branch2] | n13ccc(=O)c2sccc21.Cc1oc5nc14.c15ccco1.C34 |
CCn1c(CNC(=O)COc2ccc(OC)cc2)cc2ccccc21 | 103324 | [C][C][N][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | n18c9cc2ccccc21.c15ccc6cc1.C3(=O)C4.CC8.C79.N37.O45.O6C |
COc1ccc(OCc2ccccc2F)c(CO)c1 | 486496 | [C][O][C][=C][C][=C][Branch1][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Branch1][Ring1][C][O][=C][Ring1][P] | c14ccc5c7c1.c16ccccc1F.CO4.O35.C36.C7O |
OC1(CNc2cnc3ccccc3n2)CCOCC1 | 954698 | [O][C][Branch1][P][C][N][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][C][O][C][C][Ring2][Ring1][C] | c15cnc2ccccc2n1.OC16CCOCC1.C46.N45 |
O=C(Nc1ccc(Cn2cncn2)cc1)c1cc(-c2ccncc2)on1 | 1536044 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][N][C][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][O][N][=Ring1][O] | c14ccc7cc1.c15cc8on1.c18ccncc1.n16cncn1.O=C35.N34.C67 |
CCS(=O)(=O)Nc1ccc2c(c1)N(C(=O)c1ccco1)CC2 | 256945 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N] | c15ccc2c(c1)N3CC2.CCS4(=O)=O.c16ccco1.C36=O.N45 |
CCCCNC(=O)C1CCC(C)N(S(=O)(=O)c2cccnc2)C1 | 741200 | [C][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][S] | S5(=O)(=O)c1cccnc1.C16CCC(C)N5C1.CCCC4.C36=O.N34 |
CS(=O)(=O)N1CCN(Cc2ccccc2F)CC1 | 1795233 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=C] | N14CCN3CC1.c15ccccc1F.CS4(=O)=O.C35 |
CCn1cc(C(=O)N2CCN(c3nc(C)cs3)CC2)cn1 | 1074095 | [C][C][N][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][O][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][C][Ring1][N][C][=N][Ring2][Ring1][Ring1] | N14CCN5CC1.n17cc6cn1.c15nc(C)cs1.C46=O.CC7 |
CCOc1cc(CNCc2nc3ccccc3[nH]2)cc(Cl)c1O | 1708253 | [C][C][O][C][=C][C][Branch1][P][C][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring1][O] | c15cc9cc(Cl)c1O.c18nc2ccccc2[nH]1.CC4.O45.C69.N67.C78 |
CC(=O)N1CC=C(c2c(C)[nH]c3ccccc23)CC1 | 342361 | [C][C][=Branch1][C][=O][N][C][C][=C][Branch1][P][C][=C][Branch1][C][C][NH1][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring1][S] | N14CC=C(c2c(C)[nH]c3ccccc23)CC1.CC4=O |
COc1ccnc(NC(=O)c2cnn(-c3cc(C)ccc3C)c2C)c1 | 1372378 | [C][O][C][=C][C][=N][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][=N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][C][=Ring1][=N][C][=C][Ring2][Ring1][#Branch1] | c18cc(C)ccc1C.c15ccnc6c1.c17cnn8c1C.C47=O.CO5.N46 |
CCOC(=O)CCc1ccc(NC(=O)C2CC=CC2)cc1 | 1175901 | [C][C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1][C][=C][Ring1][=C] | c18ccc6cc1.C3(=O)CC8.C17CC=CC1.C47=O.CC5.O35.N46 |
COc1ccc(Cl)cc1CC(=O)Nc1cc(C)ccn1 | 187826 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=N][Ring1][#Branch1] | c13ccc(Cl)cc15.c14cc(C)ccn1.C5C2=O.CO3.N24 |
CCc1nc(CN2CCCN(c3ccc(C)nn3)CC2)no1 | 953955 | [C][C][C][=N][C][Branch2][Ring1][Branch2][C][N][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][N][=N][Ring1][#Branch1][C][C][Ring1][=C][=N][O][Ring2][Ring1][Ring2] | N14CCCN5CC1.c15ccc(C)nn1.c16nc7no1.CC6.C47 |
Cc1cc(SC(C)C(=O)Nc2ccc(F)cc2)nc(C)n1 | 220080 | [C][C][=C][C][Branch2][Ring1][=Branch1][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][C][Branch1][C][C][=N][Ring2][Ring1][Ring2] | Cc1cc6nc(C)n1.c15ccc(F)cc1.C4(C)C3=O.S46.N35 |
Cn1nc(C(=O)Nc2ccc3c(c2)OCCO3)ccc1=O | 73150 | [C][N][N][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][C][Ring2][Ring1][Ring1][=O] | c15ccc2c(c1)OCCO2.Cn1nc6ccc1=O.C46=O.N45 |
O=C(NCc1ccccc1F)c1c[nH]nc1-c1ccccc1F | 1292840 | [O][=C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c15ccccc1F.c16ccccc1F.c14c[nH]nc16.O=C24.N23.C35 |
Cc1cnc(-c2cccc(NC(=O)N3CCOC(C(N)=O)C3)c2)o1 | 906321 | [C][C][=C][N][=C][Branch2][Ring1][P][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][O][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][=C][Ring2][Ring1][C][O][Ring2][Ring1][#Branch1] | c18cccc6c1.N15CCOC7C1.Cc1cnc8o1.C45=O.C7(N)=O.N46 |
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