SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CN(C(=O)COc1ccc[nH]c1=O)C1CCCCC1 | 471783 | [C][N][Branch1][S][C][=Branch1][C][=O][C][O][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O][C][C][C][C][C][C][Ring1][=Branch1] | c14ccc[nH]c1=O.C15CCCCC1.C2(=O)C3.CN25.O34 |
CNS(=O)(=O)c1cc(C(=O)NCCNc2cnccn2)n(C)c1 | 631984 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][N][C][=C][N][=C][C][=N][Ring1][=Branch1][N][Branch1][C][C][C][=Ring2][Ring1][C] | S6(=O)(=O)c1cc8n(C)c1.c17cnccn1.C38=O.C4C5.CN6.N34.N57 |
Cn1cc(C(=O)NCC(Cc2cccc(F)c2)N2CCCC2=O)nn1 | 1282982 | [C][N][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][C][C][Ring1][Branch1][=O][N][=N][Ring2][Ring1][Branch2] | c17cccc(F)c1.Cn1cc5nn1.N16CCCC1=O.C4C6C7.C35=O.N34 |
Cn1c(SCc2nnnn2-c2ccccc2)nnc1C1CC1 | 265612 | [C][N][C][Branch2][Ring1][C][S][C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring2][Ring1][C][C][C][C][Ring1][Ring1] | Cn1c6nnc17.c14nnnn15.c15ccccc1.C17CC1.S36.C34 |
NC(=O)c1ccc(C#CCNC(=O)COc2ccccc2F)cc1 | 1522391 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][#C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][Branch1] | c17ccc(C#CC6)cc1.c15ccccc1F.C3(=O)C4.NC7=O.N36.O45 |
CCCc1ccccc1NC(=O)Nc1c(C)n[nH]c1C | 1911388 | [C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C] | c16ccccc14.c15c(C)n[nH]c1C.CCC6.C23=O.N24.N35 |
CCC(CO)NS(=O)(=O)c1ccc(Cl)cc1F | 465922 | [C][C][C][Branch1][Ring1][C][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F] | S3(=O)(=O)c1ccc(Cl)cc1F.CCC2CO.N23 |
CC(C)CC(NC(=O)c1ccsc1)C(=O)OC(C)C | 1073371 | [C][C][Branch1][C][C][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C] | CC(C)CC5C2=O.c16ccsc1.C36=O.C4(C)C.N35.O24 |
Nc1cccc(C(Cc2cccnc2)C(=O)N2CCCC2)c1 | 327097 | [N][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][Branch1] | Nc1cccc4c1.C4(C5)C3=O.c15cccnc1.N13CCCC1 |
O=C(NC1CC1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 | 131095 | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][C][C][N][Branch2][Ring1][Ring2][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][C][Ring1][P] | C16CCN(C2=NS(=O)(=O)c3ccccc32)CC1.O=C46.C15CC1.N45 |
COc1ccc(C(=O)COC(=O)c2c(C)noc2C)cc1Cl | 106671 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring1][Cl] | c15ccc6cc1Cl.c17c(C)noc1C.C6(=O)C4.C37=O.CO5.O34 |
CCOC(=O)NCCC(=O)Nc1ccc(Br)cc1O | 1711207 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][O] | c17ccc(Br)cc1O.C6CC4=O.C23=O.CC5.O25.N36.N47 |
CCN(C(=O)Cn1c(C)csc1=O)c1ccc(C)cc1C | 1933408 | [C][C][N][Branch1][P][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][S][C][Ring1][=Branch1][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C] | c14ccc(C)cc1C.n15c(C)csc1=O.C2(=O)C5.N234.CC3 |
Cc1ccc(C(=O)N(CCCO)C(C)C)cc1O | 504080 | [C][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][O][C][Branch1][C][C][C][C][=C][Ring1][S][O] | Cc1ccc5cc1O.C3CCO.C25=O.N234.C4(C)C |
Cc1ccc(NC(=O)c2ccon2)cc1-n1cnnn1 | 914465 | [C][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][O][N][=Ring1][Branch1][C][=C][Ring1][=C][N][C][=N][N][=N][Ring1][Branch1] | Cc1ccc4cc16.c15ccon1.n16cnnn1.C35=O.N34 |
CCCN(Cc1nnc(-c2ccco2)o1)C(=O)c1ccc(OC)nc1 | 380954 | [C][C][C][N][Branch2][Ring1][C][C][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][N][=C][Ring1][Branch2] | c17ccc4nc1.c18nnc9o1.c19ccco1.CCC5.N356.C37=O.C68.O4C |
COc1ccc2cc(-c3cccc(C(C)O)n3)[nH]c2c1 | 1508326 | [C][O][C][=C][C][=C][C][=C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][O][=N][Ring1][=Branch2][NH1][C][Ring1][=C][=C][Ring2][Ring1][C] | c14ccc2cc6[nH]c2c1.c16cccc5n1.C5(C)O.CO4 |
Cn1nc(CNC(=O)Cc2ccc(F)cc2)cc1C1CC1 | 1499043 | [C][N][N][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][P][C][C][C][Ring1][Ring1] | Cn1nc5cc17.c16ccc(F)cc1.C3(=O)C6.C17CC1.C45.N34 |
COc1ccccc1C(NC(=O)c1ccc(C)cn1)c1ccccn1 | 1359340 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] | c13ccccc17.c15ccc(C)cn1.c16ccccn1.C467.C25=O.CO3.N24 |
CCS(=O)(=O)NCCCNC(=O)c1cc(Cl)ccc1O | 727036 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O] | c16cc(Cl)ccc1O.CCS5(=O)=O.C3CC4.C26=O.N35.N24 |
COCc1ccc(-c2nc(CC(N)=O)nn2-c2ccccc2OC)o1 | 1452578 | [C][O][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][=N][N][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][O][Ring2][Ring1][=Branch1] | c18nc6nn17.c17ccccc14.c15ccc8o1.C6C(N)=O.CO3.C35.O4C |
c1cncc(-c2ncc(CN3CCCC(n4cccn4)C3)s2)c1 | 1438991 | [C][=C][N][=C][C][Branch2][Ring1][=N][C][=N][C][=C][Branch2][Ring1][Ring1][C][N][C][C][C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][O][S][Ring1][P][=C][Ring2][Ring1][#Branch1] | N15CCCC7C1.c1cncc8c1.c18ncc6s1.n17cccn1.C56 |
COc1ccc(F)cc1NC(=O)N1CCCC(n2cccn2)C1 | 1425263 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][O] | c15ccc(F)cc16.N14CCCC7C1.n17cccn1.C34=O.CO5.N36 |
Cc1cccc(C)c1NC(=O)CSc1nnc(C(F)(F)F)n1N | 123957 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Ring1][=Branch2][N] | Cc1cccc(C)c14.c16nnc5n1N.C2(=O)C3.C5(F)(F)F.N24.S36 |
Cc1cc(C)n(CC(C)CNC(=O)c2ccccc2)n1 | 651641 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Ring2][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring2][Ring1][Ring1] | Cc1cc(C)n6n1.c15ccccc1.C6C(C)C4.C35=O.N34 |
CC(C)CC(CNC(=O)c1cccn1C)N1CCOCC1 | 985879 | [C][C][Branch1][C][C][C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][N][C][C][O][C][C][Ring1][=Branch1] | CC(C)CC3C4.c15cccn1C.N13CCOCC1.C25=O.N24 |
CN(C)c1cncc(C2CCCN2c2ncccn2)n1 | 1026179 | [C][N][Branch1][C][C][C][=C][N][=C][C][Branch1][S][C][C][C][C][N][Ring1][Branch1][C][=N][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][P] | c13cncc5n1.C15CCCN14.c14ncccn1.CN3C |
Cn1cc(CNC(=O)N2CCOC3(CCC3)C2)c(-c2ccccc2)n1 | 1543149 | [C][N][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][=Branch2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Branch2] | N15CCOC2(CCC2)C1.Cn1cc7c8n1.c18ccccc1.C45=O.C67.N46 |
Cc1sc(=O)n(CC(=O)NCC(=O)NCc2ccco2)c1C | 753956 | [C][C][S][C][=Branch1][C][=O][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=Ring2][Ring1][Ring2][C] | Cc1sc(=O)n7c1C.c18ccco1.C7C3=O.C5C4=O.N35.N46.C68 |
COc1ccccc1-c1ccc(C(C)(C)O)c(=O)n1C1CC1 | 1250068 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][Ring1][O][C][C][C][Ring1][Ring1] | c15ccc3c(=O)n14.c12ccccc15.C3(C)(C)O.C14CC1.CO2 |
Cc1ncc(CN(C)C(=O)NC2CC3CCC2(C)C3(C)C)s1 | 1233264 | [C][C][=N][C][=C][Branch2][Ring1][=N][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][Branch1][C][C][C][Ring1][=Branch1][Branch1][C][C][C][S][Ring2][Ring1][Branch1] | C17CC2CCC1(C)C2(C)C.Cc1ncc8s1.N46C.C45=O.C68.N57 |
Cc1ccccc1C(=O)NCCCOCC(F)(F)F | 1056444 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][O][C][C][Branch1][C][F][Branch1][C][F][F] | Cc1ccccc16.C4C(F)(F)F.C5CC3.C26=O.N25.O34 |
CNC(=O)c1cccc(N2CCc3ccccc3CC2)n1 | 1891846 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][S][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][O][=N][Ring1][P] | N15CCc2ccccc2CC1.c16cccc5n1.C46=O.CN4 |
COC(=O)c1cc(CNC(=O)Nc2ccc(F)c(C#N)c2)oc1C | 1158404 | [C][O][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2][O][C][=Ring2][Ring1][Ring1][C] | c17ccc(F)c(C#N)c1.c18cc9oc1C.C38=O.C45=O.CO3.C69.N46.N57 |
CC(=O)c1c(C)[nH]c(C(=O)Nc2cccc(OCCCC#N)c2)c1C | 761126 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch1][O][C][C][C][C][#N][=C][Ring1][N][=C][Ring2][Ring1][Branch1][C] | c18c(C)[nH]c7c1C.c16cccc5c1.C4CCC#N.CC8=O.C37=O.N36.O45 |
Cc1c(C(=O)N2CC(C)OC(C)C2)[nH]c2c1C(=O)CCC2 | 402378 | [C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][NH1][C][=C][Ring1][#C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1] | Cc1c4[nH]c2c1C(=O)CCC2.N13CC(C)OC(C)C1.C34=O |
Cc1cc(NC(=O)C(C)Nc2cc(C#N)ccc2OC(C)C)on1 | 853640 | [C][C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][C][Branch1][C][C][C][O][N][=Ring2][Ring1][#Branch1] | c18cc(C#N)ccc15.Cc1cc7on1.C3(=O)C6C.C4(C)C.N37.N68.O45 |
CCN(Cc1cccc(F)c1)C(=O)CNc1c(C)cccc1C | 1534504 | [C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C] | c16c(C)cccc1C.c17cccc(F)c1.C2(=O)C5.N234.CC3.C47.N56 |
O=C(COc1ccc(F)cc1)NCC1(O)CCOCC1 | 1148152 | [O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][Branch1][C][O][C][C][O][C][C][Ring1][#Branch1] | c14ccc(F)cc1.C16(O)CCOCC1.O=C2C3.O34.N25.C56 |
CNc1ncc2c(n1)CN(c1ccc(C(C)C)cc1)C2=O | 1845898 | [C][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][N][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][Ring1][#C][=O] | c13ncc2c(n1)CN5C2=O.c15ccc4cc1.C4(C)C.CN3 |
O=C(Nc1ccccc1C(=O)NC1CC1)c1ccoc1 | 191089 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][C][=C][O][C][=Ring1][Branch1] | c14ccccc17.c16ccoc1.O=C26.C37=O.C15CC1.N24.N35 |
CCCN(CC(=O)NC)S(=O)(=O)c1cn[nH]c1C | 504380 | [C][C][C][N][Branch1][Branch2][C][C][=Branch1][C][=O][N][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][NH1][C][=Ring1][Branch1][C] | S5(=O)(=O)c1cn[nH]c1C.C4C2=O.CCC3.N345.N2C |
CC(Cc1ccco1)NC(=O)c1cccc(-n2cccc2)c1 | 1275356 | [C][C][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][Ring1][O] | c15cccc7c1.c16ccco1.n17cccc1.CC4C6.C35=O.N34 |
COc1ccc(OC)c(N(CC(=O)NC(C)(C)C)S(C)(=O)=O)c1 | 104097 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][#Branch2][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Branch1] | c13ccc4c8c1.C5C2=O.C6(C)(C)C.S7(C)(=O)=O.N578.CO3.O4C.N26 |
CC(C)CNC(=O)C1(NCc2ccccc2)CCCC1 | 1286840 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=N] | C157CCCC1.c18ccccc1.CC(C)C4.C37=O.N34.N56.C68 |
CCn1c(C)nnc1COc1cc(Cl)ccc1C | 1485146 | [C][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C] | c13cc(Cl)ccc1C.n14c5nnc1C.CC4.C25.O23 |
CC1CC1C(=O)Nc1ccc(Br)cc1O | 1085365 | [C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][O] | c13ccc(Br)cc1O.CC1CC14.C24=O.N23 |
Cc1ccc(NC(=O)CCC(=O)c2cc(C)sc2C)c(O)c1 | 106327 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][C][Branch1][C][O][=C][Ring2][Ring1][Branch1] | Cc1ccc4c(O)c1.C3(=O)CCC5=O.c15cc(C)sc1C.N34 |
CNC(=O)c1ccc(OC)c(NCC(=O)Nc2ccccc2C)c1 | 1222429 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][P][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | c19ccc5c7c1.c18ccccc1C.C6C4=O.C39=O.CN3.O5C.N67.N48 |
O=C1CN(c2ccncn2)CCN1C1CCCCC1 | 1407249 | [O][=C][C][N][Branch1][=Branch2][C][=C][C][=N][C][=N][Ring1][=Branch1][C][C][N][Ring1][N][C][C][C][C][C][C][Ring1][=Branch1] | O=C1CN3CCN14.c13ccncn1.C14CCCCC1 |
COc1ccc(NC(=O)NCCCOC(C)C)cc1C#N | 1473919 | [C][O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][C][O][C][Branch1][C][C][C][C][=C][Ring1][P][C][#N] | c16ccc8cc1C#N.C7CC4.C23=O.C5(C)C.CO6.N28.N37.O45 |
COc1c(NC(=O)c2cc(-c3cccs3)n[nH]2)c(C)nn1C | 1018585 | [C][O][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][NH1][Ring1][#Branch2][C][Branch1][C][C][=N][N][Ring2][Ring1][Ring1][C] | c15c6c(C)nn1C.c17cc8n[nH]1.c18cccs1.C47=O.CO5.N46 |
Cc1cc(N)cc2c(CC(=O)N3CC(C)CC(C)C3)noc12 | 1885154 | [C][C][=C][C][Branch1][C][N][=C][C][C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Branch1][C][C][C][Ring1][Branch2][=N][O][C][Ring2][Ring1][Branch1][=Ring1][S] | Cc1cc(N)cc2c5noc12.N14CC(C)CC(C)C1.C5C4=O |
COc1ccccc1C=c1sc2nc(-c3ccncc3)nn2c1=O | 6433 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][S][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][N][Ring1][O][C][Ring1][=C][=O] | c14ccccc1C=c1sc2nc5nn2c1=O.c15ccncc1.CO4 |
CC(=O)c1ccc(NC(=O)c2cc(CN3CCOCC3)on2)cc1 | 340191 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][O][N][=Ring1][N][C][=C][Ring2][Ring1][Branch1] | c18ccc6cc1.c17cc9on1.N15CCOCC1.CC8=O.C47=O.N46.C59 |
CC(C)n1ncc2cc(NC(=O)NCC3CC3)cnc21 | 641301 | [C][C][Branch1][C][C][N][N][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][=C][N][=C][Ring1][=C][Ring1][P] | n18ncc2cc7cnc21.CC8C.C45=O.C19CC1.N47.N56.C69 |
CCn1c(C)cc(C(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c1C | 767642 | [C][C][N][C][Branch1][C][C][=C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch2][=C][Ring2][Ring1][Branch1][C] | c15nc2c(s1)C(=O)CC(C)(C)C2.n17c(C)cc6c1C.C46=O.CC7.N45 |
COC(=O)CNC(=O)CNc1cccc(C(F)(F)F)c1 | 1691955 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | c16cccc7c1.C2(=O)C4.C3(=O)C5.C7(F)(F)F.CO2.N34.N56 |
CSc1ncccc1C(=O)NC(C(=O)N(C)C)c1ccccc1 | 1669306 | [C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ncccc15.c16ccccc1.C46C3=O.C25=O.N3(C)C.CS7.N24 |
CCC1(C(=O)NCc2ccc(S(C)(=O)=O)c(C)c2)CCCC1 | 1367841 | [C][C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][C][C][=C][Ring1][O][C][C][C][C][Ring2][Ring1][Ring2] | c17ccc(S(C)(=O)=O)c(C)c1.C156CCCC1.C35=O.CC6.N34.C47 |
Cc1ccccc1OCC(=O)NCCCn1cccc1 | 671268 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][N][C][=C][C][=C][Ring1][Branch1] | Cc1ccccc14.n16cccc1.C3C2=O.C5CC6.O34.N25 |
C=CCN(CCO)C(=O)NCC1(c2ccc(F)cc2F)CC1 | 1319875 | [C][=C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][N][C][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][Ring1][O] | c19ccc(F)cc1F.C189CC1.C=CC5.N356.C6CO.C34=O.N47.C78 |
Cc1nc(CN(C)S(=O)(=O)c2ccc(C#N)cc2)cs1 | 595817 | [C][C][=N][C][Branch2][Ring1][=Branch2][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=C][S][Ring2][Ring1][Ring1] | S4(=O)(=O)c1ccc(C#N)cc1.Cc1nc5cs1.N34C.C35 |
COc1ccc(CNC(=O)NCc2ncn(C)n2)c(C(F)(F)F)c1 | 1447977 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][=Branch1] | c15ccc9c%10c1.c18ncn(C)n1.C%10(F)(F)F.C34=O.CO5.C69.N36.N47.C78 |
Cc1ccc2occ(CC(=O)NC3CCCC3)c2c1 | 514997 | [C][C][=C][C][=C][O][C][=C][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][Ring1][=C][=C][Ring2][Ring1][C] | Cc1ccc2occ6c2c1.C15CCCC1.C6C4=O.N45 |
OCCN(Cc1cnc2ccccn12)c1cccc(F)c1 | 1749381 | [O][C][C][N][Branch1][#C][C][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c16cnc2ccccn12.c15cccc(F)c1.OCC3.N345.C46 |
CCOc1ccc(S(=O)(=O)NC(C)C)cc1-c1nc(CC)no1 | 615464 | [C][C][O][C][=C][C][=C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring1][=N][C][=N][C][Branch1][Ring1][C][C][=N][O][Ring1][#Branch1] | c13ccc(S5(=O)=O)cc17.c17nc6no1.C4(C)C.CC2.O23.N45.C6C |
CCOCC(=O)NC1CCCC(C(F)(F)F)C1 | 959984 | [C][C][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2] | C15CCCC6C1.C4C2=O.C6(F)(F)F.CC3.O34.N25 |
Cc1nn(C)cc1C(C)NC(=O)C1CC(=O)N(c2ccc(F)cc2)C1 | 992434 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N] | Cc1nn(C)cc16.C15CC(=O)N7C1.c17ccc(F)cc1.C46C.C35=O.N34 |
CN(CCc1ccccn1)C(=O)c1cccc(N)c1 | 316192 | [C][N][Branch1][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1] | c14cccc(N)c1.c15ccccn1.CN23.C3C5.C24=O |
Cn1c(=O)c(=O)n(CC(=O)NCc2ccccn2)c2ccccc21 | 350569 | [C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | Cn1c(=O)c(=O)n5c2ccccc21.c16ccccn1.C5C3=O.N34.C46 |
O=C(CCc1cccc(F)c1)Nc1ccc(C(=O)NC2CC2)cc1 | 1189934 | [O][=C][Branch1][=C][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][N] | c18cccc(F)c1.c15ccc7cc1.O=C3CC8.C47=O.C16CC1.N35.N46 |
CCOC(=O)Cn1nc(C#N)cc1-c1ccc(F)cc1 | 1128509 | [C][C][O][C][=Branch1][C][=O][C][N][N][=C][Branch1][Ring1][C][#N][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | n14nc(C#N)cc15.c15ccc(F)cc1.C2(=O)C4.CC3.O23 |
N#Cc1ccc(NC(=O)NCCc2nnc3ccccn23)cc1 | 605101 | [N][#C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | c18nnc2ccccn12.N#Cc1ccc7cc1.C45=O.C6C8.N47.N56 |
CCC(C)CS(=O)(=O)c1nnc(C)n1CCc1cccs1 | 1293036 | [C][C][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][C][C][=C][C][=C][S][Ring1][Branch1] | CCC(C)CS(=O)(=O)c1nnc(C)n12.c13cccs1.C2C3 |
Cc1cc(-c2cc(N)c(=O)n(CC(=O)NCc3ccco3)n2)c(C)o1 | 223121 | [C][C][=C][C][Branch2][Ring1][S][C][C][=C][Branch1][C][N][C][=Branch1][C][=O][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][N][=Ring2][Ring1][C][=C][Branch1][C][C][O][Ring2][Ring1][Branch2] | c18cc(N)c(=O)n6n1.Cc1cc8c(C)o1.c17ccco1.C6C4=O.N45.C57 |
CCC(C)C(C)NC(=O)NCc1ccc(O)cc1 | 1581016 | [C][C][C][Branch1][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | c16ccc(O)cc1.CCC(C)C4C.C23=O.N24.N35.C56 |
Cc1nc2cc(C(=O)N=c3[nH]c4ccccc4[nH]3)ccc2n1C | 1078424 | [C][C][=N][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][C][N][Ring2][Ring1][Branch1][C] | C5(=O)N=c1[nH]c2ccccc2[nH]1.Cc1nc2cc5ccc2n1C |
CC(C)(C)n1cc(C(=O)NC2CC2c2cccc(Cl)c2)cn1 | 1146430 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][C] | c17cccc(Cl)c1.n16cc5cn1.CC6(C)C.C14CC17.C35=O.N34 |
Cc1c(NC(=O)NCc2ncc[nH]2)cccc1S(C)(=O)=O | 1742852 | [C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][=N][C][=C][NH1][Ring1][Branch1][C][=C][C][=C][Ring1][S][S][Branch1][C][C][=Branch1][C][=O][=O] | Cc1c6cccc1S(C)(=O)=O.c17ncc[nH]1.C34=O.N36.N45.C57 |
CC(C)(C)NC(=O)c1c(-c2ccc(Cl)cc2)cnnc1N | 1885321 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][N][=C][Ring1][=N][N] | c15c6cnnc1N.c16ccc(Cl)cc1.CC4(C)C.C35=O.N34 |
CNC(=O)c1ccc(NC(=O)Cc2c[nH]c3ccccc23)cc1Cl | 765767 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][Cl] | c18c[nH]c2ccccc12.c17ccc6cc1Cl.C5(=O)C8.C47=O.CN4.N56 |
CCc1cccc(NC(=O)CSc2ncn[nH]2)c1 | 158176 | [C][C][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][S][C][=N][C][=N][NH1][Ring1][Branch1][=C][Ring1][S] | c16cccc5c1.c17ncn[nH]1.C3(=O)C4.CC6.N35.S47 |
COc1ncccc1C1NCCc2c(F)cc(F)cc21 | 1268968 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][Ring1][N] | c13ncccc1C1NCCc2c(F)cc(F)cc21.CO3 |
CC(Sc1ccccn1)C(=O)NC(C)(C)C(=O)N(C)C | 1279008 | [C][C][Branch1][#Branch2][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C] | c16ccccn1.C4(C)(C)C3=O.CC5C2=O.N3(C)C.S56.N24 |
CCC(=O)Nc1ccc(CC(=O)N2CCCC2)cc1 | 257827 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C] | c15ccc6cc1.N14CCCC1.CCC3=O.C6C4=O.N35 |
C=CCOc1ccc(C(=O)N2CCC(C(N)=O)c3ccccc32)cc1 | 1907875 | [C][=C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][C][=C][Ring2][Ring1][Branch1] | N14CCC(C(N)=O)c2ccccc21.c16ccc7cc1.C=CC5.C47=O.O56 |
COc1ccc(Oc2cc(C)nc(C3CCN(C(C)=O)C3)n2)cc1 | 1029381 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][O][C][=C][C][Branch1][C][C][=N][C][Branch1][#C][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][Ring1][Branch2][=N][Ring1][#C][C][=C][Ring2][Ring1][=Branch1] | c15cc(C)nc8n1.c16ccc7cc1.C18CCN4C1.C4(C)=O.CO6.O57 |
CCCn1c(SCC(=O)Nc2ccc(CC)cc2)n[nH]c1=O | 123638 | [C][C][C][N][C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][C][C][=C][Ring1][Branch2][=N][NH1][C][Ring2][Ring1][C][=O] | n16c8n[nH]c1=O.c15ccc7cc1.C4C3=O.CCC6.S48.N35.C7C |
COC(=O)c1sc(Cc2cc(OC)ccc2OC)nc1C | 713964 | [C][O][C][=Branch1][C][=O][C][S][C][Branch1][S][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][=N][C][=Ring1][S][C] | c18cc4ccc15.c16sc7nc1C.C36=O.CO3.C78.O4C.O5C |
CCc1cc(N)cc2c(=O)cc(C(=O)Nc3cccnc3)oc12 | 1711230 | [C][C][C][=C][C][Branch1][C][N][=C][C][C][=Branch1][C][=O][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][Ring2][Ring1][Branch1][=Ring1][S] | c17cc(N)cc2c(=O)cc6oc12.c15cccnc1.C46=O.CC7.N45 |
O=C(COc1ccc(Cl)cc1Cl)N1CCC2(CCCO2)CC1 | 1410592 | [O][=C][Branch1][#C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][C][C][C][Branch1][#Branch1][C][C][C][O][Ring1][Branch1][C][C][Ring1][#Branch2] | N13CCC2(CCCO2)CC1.c15ccc(Cl)cc1Cl.O=C3C4.O45 |
COC(=O)CCCS(=O)(=O)N1CCCC1c1ccccc1C | 1579782 | [C][O][C][=Branch1][C][=O][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | C2(=O)CCCS3(=O)=O.c14ccccc1C.N13CCCC14.CO2 |
O=C(c1cnccn1)N1CCCCC1c1cc[nH]n1 | 1873693 | [O][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1][C][C][=C][NH1][N][=Ring1][Branch1] | N12CCCCC14.c13cnccn1.c14cc[nH]n1.O=C23 |
COCc1cc(N2CCC(=O)CC2)nc(-c2ccc(Cl)cc2)n1 | 960437 | [C][O][C][C][=C][C][Branch1][N][N][C][C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][Ring2] | c15cc4nc6n1.N14CCC(=O)CC1.c16ccc(Cl)cc1.CO3.C35 |
Cc1noc(NC(=O)CCc2c[nH]c3ccccc23)n1 | 575069 | [C][C][=N][O][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=N][Ring2][Ring1][Ring1] | c16c[nH]c2ccccc12.Cc1noc5n1.C4(=O)CC6.N45 |
COc1ccc(-c2ccc(CCC(=O)N3CCOCC3)o2)cc1 | 215376 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][#C][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][O][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | c15ccc7cc1.c17ccc6o1.N14CCOCC1.C6CC4=O.CO5 |
Cc1ncc(CNS(=O)(=O)Cc2cccc(C#N)c2)s1 | 1576110 | [C][C][=N][C][=C][Branch2][Ring1][#Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][S][Ring2][Ring1][Ring1] | c16cccc(C#N)c1.Cc1ncc5s1.S4(=O)(=O)C6.C35.N34 |
Cc1cc2ccccc2n1CC(=O)NCc1cccnc1-n1cccn1 | 375353 | [C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1] | Cc1cc2ccccc2n15.c16cccnc17.n17cccn1.C5C3=O.N34.C46 |
COc1cc(N)ccc1NC(=O)COc1ccccc1F | 1623904 | [C][O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c14cc(N)ccc16.c15ccccc1F.C2(=O)C3.CO4.N26.O35 |
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