SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1nnc(-c2ccc(NC(=O)NCC(O)C3CC3)cc2)o1 | 1272760 | [C][C][=N][N][=C][Branch2][Ring1][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][C][Ring1][Ring1][C][=C][Ring1][S][O][Ring2][Ring1][Branch1] | c19ccc7cc1.Cc1nnc9o1.C6C8O.C45=O.C18CC1.N47.N56 |
CC(C(=O)Nc1ccc(F)cc1Cl)n1nnc(-c2ccccc2)n1 | 1186067 | [C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O] | c14ccc(F)cc1Cl.n15nnc6n1.c16ccccc1.CC5C3=O.N34 |
Cn1cc(S(=O)(=O)NCCOc2ccc(Cl)cc2)cn1 | 681336 | [C][N][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][Ring1] | Cn1cc(S6(=O)=O)cn1.c14ccc(Cl)cc1.C5C3.N56.O34 |
O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccon1 | 58433 | [O][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][C][=C][O][N][=Ring1][Branch1] | c15ccc(Cl)c(Cl)c1.c14ccon1.O=C23.N25.N34 |
Cc1noc(CCCC(=O)Nc2cc(C(C)(C)C)ccc2O)n1 | 604825 | [C][C][=N][O][C][Branch2][Ring1][N][C][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch2][O][=N][Ring2][Ring1][=Branch1] | c14cc6ccc1O.Cc1noc5n1.C5CCC3=O.C6(C)(C)C.N34 |
COc1ccc(C(O)CCC(=O)NC2CCCCC2)cc1 | 710731 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][Branch1][C][O][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c14ccc6cc1.C6(O)CCC3=O.C15CCCCC1.CO4.N35 |
Cc1csc2nc(CSc3nnc(-c4ccco4)o3)cc(=O)n12 | 121993 | [C][C][=C][S][C][=N][C][Branch2][Ring1][Ring1][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][Ring1][#Branch2][=C][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1] | Cc1csc2nc6cc(=O)n12.c17nnc8o1.c18ccco1.C56.S57 |
CC(=O)c1cc(Cl)ccc1OCC(=O)NCC(C)C | 88008 | [C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C] | c16cc(Cl)ccc14.C3C2=O.C5C(C)C.CC6=O.O34.N25 |
Cc1ccc(-c2ccc(C(=O)N3CCC(C(N)=O)CC3)c(F)c2)cc1 | 992191 | [C][C][=C][C][=C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][C][Branch1][C][F][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2] | c17ccc6c(F)c1.Cc1ccc7cc1.N14CCC5CC1.C46=O.C5(N)=O |
CC(C)(C)OC(=O)N1CCC2(CC1)CNc1ccccc12 | 290549 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | N14CCC2(CC1)CNc1ccccc12.CC5(C)C.C34=O.O35 |
Cc1ccc2[nH]nc(C(=O)NCCNC(=O)c3ccccc3O)c2c1 | 1569597 | [C][C][=C][C][=C][NH1][N][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2] | Cc1ccc2[nH]nc8c2c1.c19ccccc1O.C48=O.C6C7.C59=O.N46.N57 |
CSc1nc(N)c(Cc2ccccc2)c(=O)n1C | 1241662 | [C][S][C][=N][C][Branch1][C][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#C][C] | c15nc(N)c3c(=O)n1C.c14ccccc1.CS5.C34 |
CCC(O)c1cc(F)c2c(c1)C(NS(C)(=O)=O)CCO2 | 800562 | [C][C][C][Branch1][C][O][C][=C][C][Branch1][C][F][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][O][Ring1][N] | c14cc(F)c2c(c1)C(N3)CCO2.CCC4O.S3(C)(=O)=O |
CCc1ncsc1NC(=O)c1cccc(OC)c1F | 1398328 | [C][C][C][N][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][F] | c15cccc3c1F.c16ncsc14.C25=O.CC6.N24.O3C |
CCC(C)NC(=O)CC1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 | 448238 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][Ring1][P] | c17cc2ccccc2[nH]1.C18CCN5CC1.CCC6C.C4(=O)C8.C57=O.N46 |
Cc1noc(C)c1COc1ccc(C(=O)NC(C)C)cc1N | 474908 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring1][N][N] | c14ccc6cc1N.Cc1noc(C)c17.C26=O.C5(C)C.C37.O34.N25 |
CC(=O)N1CCC(NC(=O)NCCc2csc(C(C)C)n2)CC1 | 1689036 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][=C][S][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][Branch2][C][C][Ring2][Ring1][Ring2] | N13CCC7CC1.c18csc9n1.CC3=O.C45=O.C6C8.C9(C)C.N47.N56 |
CCN(Cc1cnn(C)c1)C(=O)c1c(C)noc1C | 690214 | [C][C][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C] | c15c(C)noc1C.c16cnn(C)c1.N234.C25=O.CC3.C46 |
CCCCn1c(SCC(=O)Nc2cc(C)cc(C)c2)n[nH]c1=O | 483842 | [C][C][C][C][N][C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][=N][NH1][C][Ring2][Ring1][C][=O] | c15cc(C)cc(C)c1.n16c7n[nH]c1=O.CCCC6.C4C3=O.S47.N35 |
CC(=O)NC(C)C(=O)NC(CC(F)(F)F)c1ccc(Cl)cc1 | 1466961 | [C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | C56CC(F)(F)F.c16ccc(Cl)cc1.C4(C)C3=O.CC2=O.N24.N35 |
COCCCN(C)C(=O)Nc1ccc(Br)cc1 | 683792 | [C][O][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c16ccc(Br)cc1.C4CC5.N25C.C23=O.CO4.N36 |
NC(=O)c1cc(Cl)ccc1OCc1cc(-c2ccco2)on1 | 1783883 | [N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][N][=Ring1][#Branch2] | c15cc(Cl)ccc14.c16cc7on1.c17ccco1.NC5=O.O34.C36 |
O=C(Nc1nccs1)C1CCCN1C(=O)c1cc2cccn2cn1 | 1167514 | [O][=C][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][N][Ring1][Branch1][C][=N][Ring1][=Branch2] | c17cc2cccn2cn1.C16CCCN14.c15nccs1.O=C36.C47=O.N35 |
C#CCNC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1 | 1205800 | [C][#C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][Ring1] | C189CCN5CC1.c19ccccc1.C6(C)(C)C.C#CC7.C48=O.C35=O.N47.O36 |
CC(C)NC(=O)Nc1ccccc1NC(=O)c1ccc2cc[nH]c2c1 | 1849137 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2] | c19ccc2cc[nH]c2c1.c17ccccc18.CC6C.C34=O.C59=O.N36.N47.N58 |
COc1ccccc1-n1cc(C(=O)N2CCC3(CCCO3)CC2)cn1 | 973430 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch1][C][C][C][O][Ring1][Branch1][C][C][Ring1][#Branch2][C][=N][Ring1][P] | N14CCC2(CCCO2)CC1.c15ccccc17.n17cc6cn1.C46=O.CO5 |
Cc1ccc(S(=O)(=O)Nc2ccc(N)cc2C)cc1C | 331748 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][C][C] | Cc1ccc(S3(=O)=O)cc1C.c14ccc(N)cc1C.N34 |
CCS(=O)(=O)c1ccc(S(=O)(=O)NCC2CC=CCC2)cc1 | 1861997 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][=C][C][C][Ring1][=Branch1][C][=C][Ring1][P] | CCS(=O)(=O)c1ccc(S4(=O)=O)cc1.C15CC=CCC1.N34.C35 |
Cc1ccccc1CN(C)C(=O)C1CC2CCCC(C1)C2=O | 446051 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][Branch2][C][Ring1][#Branch1][=O] | C15CC2CCCC(C1)C2=O.Cc1ccccc16.N34C.C35=O.C46 |
CC(C)c1cc(N)c2oc(C(=O)N(C)CCO)cc(=O)c2c1 | 1710994 | [C][C][Branch1][C][C][C][=C][C][Branch1][C][N][=C][O][C][Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][=C][C][=Branch1][C][=O][C][Ring1][=C][=C][Ring2][Ring1][Ring1] | c16cc(N)c2oc5cc(=O)c2c1.CC6C.C35=O.N34C.C4CO |
CC1c2cccn2CCN1C(=O)CN1CCN(c2ncccn2)CC1 | 1451516 | [C][C][C][=C][C][=C][N][Ring1][Branch1][C][C][N][Ring1][=Branch2][C][=Branch1][C][=O][C][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | CC1c2cccn2CCN13.N14CCN5CC1.c15ncccn1.C3(=O)C4 |
O=C(C1CSc2nccc(=O)n2C1)N1CC(O)C1 | 1740067 | [O][=C][Branch2][Ring1][C][C][C][S][C][=N][C][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][Ring1][O][N][C][C][Branch1][C][O][C][Ring1][Branch1] | C14CSc2nccc(=O)n2C1.N13CC(O)C1.O=C34 |
CCc1ccc(C(=O)NC(C)C(=O)N2CCCC2)s1 | 693735 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][S][Ring1][P] | c17ccc6s1.C5(C)C4=O.N14CCCC1.C36=O.CC7.N35 |
Nc1ccc2c(c1)C(CNC(=O)c1ccccc1)NCC2 | 1094468 | [N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Ring1][P] | Nc1ccc2c(c1)C(C4)NCC2.c15ccccc1.C35=O.N34 |
O=C(NCCn1ccc(-c2ccncc2)n1)c1ccc(F)cc1 | 1525576 | [O][=C][Branch2][Ring1][Branch1][N][C][C][N][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc(F)cc1.n16ccc7n1.c17ccncc1.O=C35.C4C6.N34 |
CCc1noc(CC)c1CC(=O)NC1CCCN(c2cnn(C)c2)C1 | 1299573 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][N] | c16noc7c18.C15CCCN4C1.c14cnn(C)c1.C8C3=O.CC6.C7C.N35 |
CCc1cccc(NC(=O)N2CCN(CC(F)F)CC2)c1 | 834095 | [C][C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][C][Ring1][#Branch2][=C][Ring2][Ring1][Ring1] | c17cccc6c1.N14CCN5CC1.C5C(F)F.C34=O.CC7.N36 |
Cc1cc(=O)c2cccc(C(=O)NC(C)C(N)=O)c2[nH]1 | 1559723 | [C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][N][=O][=C][Ring1][=C][NH1][Ring2][Ring1][Ring1] | Cc1cc(=O)c2cccc5c2[nH]1.C4(C)C(N)=O.C35=O.N34 |
O=C(CCc1cccnc1)Nc1cc(C(F)(F)F)c[nH]c1=O | 612565 | [O][=C][Branch1][O][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][NH1][C][Ring1][#Branch2][=O] | c13cc5c[nH]c1=O.c14cccnc1.O=C2CC4.C5(F)(F)F.N23 |
Cc1nc(-c2ccc(NC(=O)c3cscn3)cc2Cl)n[nH]1 | 1468846 | [C][C][=N][C][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][S][C][=N][Ring1][Branch1][C][=C][Ring1][=C][Cl][=N][NH1][Ring2][Ring1][Ring2] | c17ccc5cc1Cl.Cc1nc7n[nH]1.c16cscn1.C46=O.N45 |
COc1ccc(NC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)cn1 | 174155 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][=C][N][Ring1][Branch1][C][N][Branch1][C][C][C][Ring1][N][=O][C][=N][Ring2][Ring1][#Branch1] | n17c(=O)c2c(ncn2C)n(C)c1=O.c15ccc6cn1.C4(=O)C7.CO5.N46 |
CCOC(=O)c1cnc(Nc2nc(C)c3cccc(C)c3n2)nc1C | 335446 | [C][C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][=Branch1][N][C][=N][C][Branch1][C][C][=C][C][=C][C][=C][Branch1][C][C][C][Ring1][#Branch1][=N][Ring1][N][N][=C][Ring2][Ring1][Ring1][C] | c17nc(C)c2cccc(C)c2n1.c18cnc6nc1C.C48=O.CC5.O45.N67 |
COC(=O)c1cccc(NC(=O)N(C)Cc2c(C)noc2C)c1 | 1876650 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c18cccc7c1.c19c(C)noc1C.C38=O.C45=O.N56C.CO3.N47.C69 |
Cc1noc(CCNC(=O)Nc2cccc(N(C)C(C)C)c2)n1 | 930451 | [C][C][=N][O][C][Branch2][Ring1][N][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][N][Branch1][C][C][C][Branch1][C][C][C][=C][Ring1][O][=N][Ring2][Ring1][=Branch1] | c17cccc8c1.Cc1noc9n1.C9C5.C34=O.N68C.C6(C)C.N35.N47 |
Cc1cc(C(=O)NCC(=O)NCC2CC2C)c(C)o1 | 675864 | [C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][=C][Branch1][C][C][O][Ring2][Ring1][C] | Cc1cc7c(C)o1.C5C4=O.C18CC1C.C37=O.N35.N46.C68 |
CC1CN(C(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)CCO1 | 1606813 | [C][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][O][Ring2][Ring1][=Branch1] | c16ccc2c(c1)CCCN25.CC1CN4CCO1.S5(C)(=O)=O.C46=O |
COc1ccccc1CNC(=O)Nc1ccccc1-n1cncn1 | 953493 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=N][Ring1][Branch1] | c14ccccc17.c16ccccc18.n18cncn1.C23=O.CO4.C57.N25.N36 |
CC(C)Oc1ccc(OC2CC2)c(C(=O)N(C)C)c1 | 1748606 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][#Branch1][O][C][C][C][Ring1][Ring1][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][#C] | c16ccc7c8c1.CC4C.C15CC1.C38=O.N3(C)C.O46.O57 |
CC1CC2CCN(C(=O)c3cccc(Cl)c3)CC2O1 | 1490924 | [C][C][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][#C][O][Ring2][Ring1][C] | CC1CC2CCN4CC2O1.c15cccc(Cl)c1.C45=O |
Cc1ccsc1C(=O)Nc1sccc1C(=O)NC1CC1 | 963045 | [C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][S][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] | Cc1ccsc16.c14sccc17.C26=O.C37=O.C15CC1.N24.N35 |
COc1ncccc1CNC(=O)c1ccc(C)[nH]c1=O | 1077364 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][NH1][C][Ring1][#Branch1][=O] | c15ccc(C)[nH]c1=O.c13ncccc16.C25=O.CO3.C46.N24 |
COC(=O)C(C)NC(=O)c1ccc(SC(F)F)cc1 | 1656969 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][S][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c15ccc6cc1.C2(=O)C4C.S6C(F)F.C35=O.CO2.N34 |
CC1(NCc2ccc(-n3ccnc3)cc2)Cc2ccccc2C1 | 1437977 | [C][C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1] | CC14Cc2ccccc2C1.c16ccc7cc1.n17ccnc1.N45.C56 |
O=C(NC1CC(=O)N(c2ccccc2)C1)c1cc2c([nH]c1=O)CCC2 | 1358910 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][=C][C][=C][Branch1][=Branch1][NH1][C][Ring1][=Branch1][=O][C][C][C][Ring1][Branch2] | c15cc2c([nH]c1=O)CCC2.C14CC(=O)N6C1.c16ccccc1.O=C35.N34 |
CC(C)(C)c1ccc(NC(=O)c2cc(C(N)=O)cs2)cc1 | 735809 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][S][Ring1][Branch2][C][=C][Ring1][P] | c17ccc4cc1.c15cc6cs1.CC7(C)C.C35=O.C6(N)=O.N34 |
NS(=O)(=O)NCc1cn(-c2ccccc2)nc1-c1ccccc1 | 1062065 | [N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14cn5nc16.c15ccccc1.c16ccccc1.NS(=O)(=O)N3.C34 |
COc1ccc(F)cc1NC(=O)CNC(=O)CCC1CCCC1 | 1445145 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][Branch1] | c14ccc(F)cc16.C3(=O)CC7.C17CCCC1.C2(=O)C5.CO4.N26.N35 |
CCCCN(Cc1cc2ccccc2[nH]c1=O)C(=O)CCC | 258984 | [C][C][C][C][N][Branch1][P][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][#Branch2][=O][C][=Branch1][C][=O][C][C][C] | c16cc2ccccc2[nH]c1=O.C3(=O)CCC.CCCC4.N345.C56 |
C#CCNC(=O)C1OC(CCN(C)CC#C)CCC1O | 413530 | [C][#C][C][N][C][=Branch1][C][=O][C][O][C][Branch1][#Branch2][C][C][N][Branch1][C][C][C][C][#C][C][C][C][Ring1][=N][O] | C16OC7CCC1O.C#CC3.C26=O.C7C4.N45C.C5C#C.N23 |
Cc1cc(NC(=O)c2ccc(N)cc2Cl)n(C)n1 | 354067 | [C][C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Cl][N][Branch1][C][C][N][=Ring1][P] | c15ccc(N)cc1Cl.Cc1cc4n(C)n1.C35=O.N34 |
Cc1cccc(NC(=O)NCc2nnnn2-c2ccccc2)c1 | 197084 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | Cc1cccc6c1.c17nnnn18.c18ccccc1.C34=O.N36.N45.C57 |
O=C(NCCNC(=O)C1CC1)NCC(O)c1ccc2ccccc2c1 | 910255 | [O][=C][Branch1][=C][N][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c1%10ccc2ccccc2c1.C8C%10O.O=C34.C6C7.C59=O.C19CC1.N36.N57.N48 |
Cc1c(Cl)cccc1NC(=O)N(C)Cc1cnn(C)c1 | 533070 | [C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | Cc1c5cccc1Cl.c16cnn(C)c1.C23=O.N34C.N25.C46 |
COc1cc(C)ccc1OC(=O)C(C)c1ccsc1 | 1890780 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][S][C][=Ring1][Branch1] | c13cc(C)ccc14.C2(=O)C5C.c15ccsc1.CO3.O24 |
Cc1cc(NC(=O)Cc2cccc(OCC#N)c2)nn1C | 1357426 | [C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][Branch1][O][C][C][#N][=C][Ring1][#Branch2][=N][N][Ring2][Ring1][Ring1][C] | Cc1cc6nn1C.c17cccc5c1.C3(=O)C7.C4C#N.N36.O45 |
COc1ccnc(NC(=O)c2cccc(Nc3ccc(C)nn3)c2)c1 | 1371901 | [C][O][C][=C][C][=N][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][C][N][=N][Ring1][#Branch1][=C][Ring1][=C][=C][Ring2][Ring1][#Branch1] | c15ccnc6c1.c19cccc8c1.c17ccc(C)nn1.C49=O.CO5.N46.N78 |
COc1cc(N2CCC3(CC2)CNC(=O)C3)ncn1 | 880193 | [C][O][C][=C][C][Branch2][Ring1][Ring2][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][Ring1][Branch2][=N][C][=N][Ring1][P] | N15CCC2(CC1)CNC(=O)C2.c14cc5ncn1.CO4 |
CCCN1C(=O)Cc2c(C)nc(-c3cccc(F)c3)nc21 | 858340 | [C][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][=C][Ring1][=C][Ring2][Ring1][C] | CCCN1C(=O)Cc2c(C)nc4nc21.c14cccc(F)c1 |
O=C(CNC(=O)c1ccc2c(c1)CCC2)Nc1ccsc1 | 1020549 | [O][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][N][C][C][=C][S][C][=Ring1][Branch1] | c17ccc2c(c1)CCC2.c16ccsc1.O=C3C5.C47=O.N45.N36 |
Nc1cc(Cl)ccc1S(=O)(=O)Nc1cccc(F)c1 | 340916 | [N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | Nc1cc(Cl)ccc1S2(=O)=O.c13cccc(F)c1.N23 |
CC(C)CN1CCOC(COC(=O)c2ccc3c(c2)CCO3)C1 | 1555310 | [C][C][Branch1][C][C][C][N][C][C][O][C][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][C][Ring2][Ring1][Ring1] | c17ccc2c(c1)CCO2.N16CCOC8C1.CC(C)C6.C47=O.C58.O45 |
COc1cc(F)ccc1NC(=O)c1cc(C)n(-c2nccs2)c1C | 1559540 | [C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][=Ring1][O][C] | c14cc(F)ccc15.c16cc(C)n7c1C.c17nccs1.C36=O.CO4.N35 |
Cc1ccccc1-n1ncc(C(=O)N2CCC(C)CC2C)c1C | 1176284 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][#C][C] | N13CCC(C)CC1C.Cc1ccccc15.n15ncc4c1C.C34=O |
COCC12CCCOC1CCN(S(=O)(=O)c1ccccc1F)C2 | 1489156 | [C][O][C][C][C][C][C][O][C][Ring1][=Branch1][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring2][Ring1][Ring2] | C125CCCOC1CCN4C2.S4(=O)(=O)c1ccccc1F.CO3.C35 |
O=C(NCc1ccccc1Cn1cccn1)c1ccncc1F | 1179816 | [O][=C][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][F] | c16ccccc17.c14ccncc1F.n15cccn1.O=C24.N23.C36.C57 |
CCn1cnnc1CNC(=O)N(Cc1cccc(C)c1)C1CC1 | 1233327 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1] | c19cccc(C)c1.n17cnnc18.C23=O.N356.C16CC1.CC7.C48.N24.C59 |
COc1ccc(Cl)cc1-c1n[nH]c(SC(C)C(=O)N(C)C)n1 | 150629 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][NH1][C][Branch1][#C][S][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][Ring1][=N] | c13ccc(Cl)cc16.c16n[nH]c5n1.C4(C)C2=O.N2(C)C.CO3.S45 |
Cn1nc(C(=O)N2CCCC2)c2c1-c1ccccc1SC2 | 345167 | [C][N][N][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Ring1][#Branch2] | Cn1nc4c2c1-c1ccccc1SC2.N13CCCC1.C34=O |
COc1ccc2c(NCCCn3ccnc3)ncnc2c1 | 430764 | [C][O][C][=C][C][=C][C][Branch1][N][N][C][C][C][N][C][=C][N][=C][Ring1][Branch1][=N][C][=N][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | c14ccc2c6ncnc2c1.n17ccnc1.C5CC7.CO4.N56 |
CCCNC(=O)Cn1nc2cc(-c3ccccn3)nc(C)n2c1=O | 869777 | [C][C][C][N][C][=Branch1][C][=O][C][N][N][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=C][Branch1][C][C][N][Ring1][=N][C][Ring1][S][=O] | n16nc2cc7nc(C)n2c1=O.c17ccccn1.C4(=O)C6.CCC5.N45 |
Cc1ccnc(NC(=O)C2CC(=O)N(c3ccc(C)c(C)c3)C2)c1 | 19971 | [C][C][=C][C][=N][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][Ring1][=C][=C][Ring2][Ring1][#Branch1] | c17ccc(C)c(C)c1.Cc1ccnc5c1.C16CC(=O)N7C1.C46=O.N45 |
Cc1noc(C)c1CC(=O)Nc1ccnn1Cc1ccccc1 | 376634 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1noc(C)c15.c13ccnn14.c16ccccc1.C5C2=O.N23.C46 |
CC(C)c1nnnn1CC(=O)N(C)C(C)c1ccc(F)cc1 | 1232101 | [C][C][Branch1][C][C][C][=N][N][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16ccc(F)cc1.c15nnnn14.C4C2=O.CC5C.N23C.C36C |
CC(Sc1nncn1C)C(=O)Nc1cccc(-c2cn[nH]c2)c1 | 1914691 | [C][C][Branch1][#Branch2][S][C][=N][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][=C][Ring1][O] | c15cccc7c1.c16nncn1C.CC4C3=O.c17cn[nH]c1.S46.N35 |
Cc1ccccc1C(=O)N1CC(C)NCC1c1ccccc1 | 848655 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][N][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | N12CC(C)NCC14.Cc1ccccc13.c14ccccc1.C23=O |
CC(c1ccccc1Cl)N(C(=O)c1cc[nH]n1)C1CC1 | 1658737 | [C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1][C][C][C][Ring1][Ring1] | c16ccccc1Cl.c15cc[nH]n1.CC36.N234.C25=O.C14CC1 |
Cc1ccccc1CNC(C(=O)NC1CC1)c1ccc(F)cc1 | 786599 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cc1ccccc16.c17ccc(F)cc1.C47C2=O.C15CC1.C36.N34.N25 |
CCC1CCCCN1C(=O)c1ccc(OC)c(S(=O)(=O)NC)c1 | 391167 | [C][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Ring1][=N] | c15ccc3c(S4(=O)=O)c1.C16CCCCN12.C25=O.CC6.O3C.N4C |
CCc1cccc(C)c1NC(=O)CCNC(=O)c1ccccc1 | 159060 | [C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17cccc(C)c15.c16ccccc1.C2(=O)CC4.C36=O.CC7.N25.N34 |
CC(C)CNS(=O)(=O)c1ccc(CNC(=O)C2CCOC2)cc1 | 1731277 | [C][C][Branch1][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][C][O][C][Ring1][Branch1][C][=C][Ring1][#C] | S6(=O)(=O)c1ccc8cc1.C17CCOC1.CC(C)C4.C37=O.N46.C58.N35 |
O=C(c1ccco1)N1CCC(Oc2cccc(Cl)c2)C1 | 1339980 | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][=N] | c15cccc(Cl)c1.N13CCC4C1.c16ccco1.O=C36.O45 |
CN(C(=O)Cn1ccnc1)C(c1ccc(Cl)cc1)c1cccnc1 | 1052388 | [C][N][Branch1][=N][C][=Branch1][C][=O][C][N][C][=C][N][=C][Ring1][Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | c15ccc(Cl)cc1.c16cccnc1.n14ccnc1.C2(=O)C4.CN23.C356 |
CCC1(CO)CCCN(C(=O)c2cc(F)ccc2Cl)C1 | 333292 | [C][C][C][Branch1][Ring1][C][O][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Cl][C][Ring2][Ring1][C] | C156CCCN3C1.c14cc(F)ccc1Cl.C34=O.CC5.C6O |
COc1ccc(NC(=O)CNc2cc(F)cc(F)c2)cc1 | 323119 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1] | c17cc(F)cc(F)c1.c14ccc6cc1.C3(=O)C5.CO4.N36.N57 |
COC(=O)Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2ccccc21 | 1595266 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | n14c(=O)n5c(=O)c2ccccc21.c15cccc(Cl)c1.C3(=O)C4.CO3 |
CSc1ccc(C(O)CNC(=O)c2cc3ccccc3o2)cc1 | 1927668 | [C][S][C][=C][C][=C][Branch2][Ring1][Branch2][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1] | c16cc2ccccc2o1.c18ccc7cc1.C7(O)C5.C46=O.CS8.N45 |
CC(CCc1ccccc1)NC(=O)CSc1ncn[nH]1 | 209706 | [C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=N][NH1][Ring1][Branch1] | c15ccccc1.CC3CC5.c16ncn[nH]1.C2(=O)C4.N23.S46 |
CC(NC(=O)Cc1ccc(F)c(F)c1)C1CCCO1 | 1295582 | [C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][C][C][C][O][Ring1][Branch1] | c15ccc(F)c(F)c1.C14CCCO1.C2(=O)C5.CC34.N23 |
CC(O)CNC(=O)C1CC(=O)N(c2ccc(Cl)cc2)C1 | 1566017 | [C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=N] | C15CC(=O)N6C1.c16ccc(Cl)cc1.CC(O)C4.C35=O.N34 |
COc1ccc(OCc2nc(CN3CCOCC3)cs2)cc1 | 751800 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][=N][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=C][S][Ring1][N][C][=C][Ring2][Ring1][Ring2] | c15ccc6cc1.c18nc9cs1.N17CCOCC1.CO5.O46.C48.C79 |
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