SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COC1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 | 593906 | [C][O][C][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][C][Ring1][P] | S4(=O)(=O)c1cc(F)ccc1F.C13CCN4CC1.CO3 |
CCCC1(CO)CCCN(C(=O)c2cc(C)n(CC)n2)C1 | 1411848 | [C][C][C][C][Branch1][Ring1][C][O][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][Ring1][C][C][N][=Ring1][Branch2][C][Ring2][Ring1][C] | C167CCCN3C1.c14cc(C)n5n1.CCC6.C34=O.C7O.C5C |
O=C(CN1CCOCC1)NCCc1ccc(Cl)cc1 | 367027 | [O][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15ccc(Cl)cc1.N13CCOCC1.O=C2C3.C4C5.N24 |
Cc1ccc(N2CCCC2=O)c(C(=O)N2CCc3ccccc32)c1 | 1064131 | [C][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][Ring2][Ring1][#Branch1] | N14CCc2ccccc21.Cc1ccc6c5c1.N16CCCC1=O.C45=O |
COCCn1ccnc1-c1[nH]cnc1-c1ccccc1 | 1682398 | [C][O][C][C][N][C][=C][N][=C][Ring1][Branch1][C][NH1][C][=N][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | n13ccnc14.c14[nH]cnc15.c15ccccc1.C2C3.CO2 |
COC(=O)CNC(=O)Cc1ccc(OC)c(OC)c1 | 117055 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | c17ccc4c5c1.C2(=O)C6.C3(=O)C7.CO2.N36.O4C.O5C |
CC(C)(C)COC(=O)N1CCC2(CC1)CNC(=O)C2 | 888629 | [C][C][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][Ring1][Branch2] | N14CCC2(CC1)CNC(=O)C2.CC(C)(C)C5.C34=O.O35 |
CCC(C)Oc1ccc(NC(=O)NCCNC(C)=O)cc1 | 772540 | [C][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][N][C][Branch1][C][C][=O][C][=C][Ring1][S] | c16ccc9cc1.CCC5C.C23=O.C7C8.C4(C)=O.O56.N29.N37.N48 |
CC1=CC2(Nc3cc(-c4ccccc4)ccc3O2)C(C(N)=O)=C(N)O1 | 535444 | [C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][O][Ring1][#C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][C][N][O][Ring2][Ring1][Branch2] | CC1=CC2(Nc3cc5ccc3O2)C(C(N)=O)=C(N)O1.c15ccccc1 |
CCc1ccc(OCc2nc(-c3ccccn3)no2)cc1 | 15772 | [C][C][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O][C][=C][Ring2][Ring1][Ring1] | c17ccc5cc1.c16nc8no1.c18ccccn1.CC7.O45.C46 |
C=CCSc1nc(=O)c2c(n1C)N=C(O)CC2c1ccc(O)cc1 | 190767 | [C][=C][C][S][C][=N][C][=Branch1][C][=O][C][=C][Branch1][Branch1][N][Ring1][#Branch1][C][N][=C][Branch1][C][O][C][C][Ring1][=Branch2][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | c14nc(=O)c2c(n1C)N=C(O)CC2c1ccc(O)cc1.C=CC3.S34 |
CCc1cc(NCCN2CCCCCC2=O)n2ncnc2n1 | 730064 | [C][C][C][C][=C][Branch1][=C][N][C][C][N][C][C][C][C][C][C][Ring1][#Branch1][=O][N][N][=C][N][=C][Ring1][Branch1][N][=Ring2][Ring1][Ring2] | c16cc4n2ncnc2n1.N15CCCCCC1=O.C3C5.CC6.N34 |
Cc1n[nH]c(C2CN(C(=O)CC3CCCO3)CCO2)n1 | 1707324 | [C][C][=N][NH1][C][Branch2][Ring1][#Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][C][O][Ring1][Branch1][C][C][O][Ring1][=C][=N][Ring2][Ring1][Ring1] | C16CN4CCO1.Cc1n[nH]c6n1.C15CCCO1.C4(=O)C5 |
CCCCN(C)C(=O)c1cc2cnn(C)c2nc1N | 1141354 | [C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][=C][Ring1][#Branch2][N] | c15cc2cnn(C)c2nc1N.CCCC4.N34C.C35=O |
CC1COCC(C)N1CC(=O)OCc1ccccc1 | 1153567 | [C][C][C][O][C][C][Branch1][C][C][N][Ring1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC1COCC(C)N14.c15ccccc1.C4C2=O.O23.C35 |
CCOC(=O)C1(NC(=O)c2cnn(C)c2C)CCCC1 | 1833932 | [C][C][O][C][=Branch1][C][=O][C][Branch1][P][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][C][C][C][Ring1][#C] | c18cnn(C)c1C.C167CCCC1.C37=O.C48=O.CC5.O35.N46 |
C=CCOc1cccc(NC(=O)CN(C)S(C)(=O)=O)c1 | 691982 | [C][=C][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][S] | c14cccc7c1.C2(=O)C5.S6(C)(=O)=O.C=CC3.N56C.O34.N27 |
O=C(Nc1ncc(Cc2ccccc2)s1)C1CCOC1 | 682225 | [O][=C][Branch2][Ring1][Ring2][N][C][=N][C][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][N][C][C][C][O][C][Ring1][Branch1] | c14ncc6s1.c17ccccc1.C15CCOC1.O=C35.N34.C67 |
O=C(Cn1cc(C2CC2)nn1)N1CCOCC1C1CC1 | 1370296 | [O][=C][Branch1][S][C][N][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=N][Ring1][Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | N13CCOCC15.n14cc6nn1.O=C3C4.C16CC1.C15CC1 |
CCn1cnnc1CNC(=O)Nc1ccccc1C(F)(F)F | 1227421 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | c15ccccc18.n16cnnc17.C8(F)(F)F.C23=O.CC6.C47.N24.N35 |
CC(Sc1nnnn1CC1CCCO1)c1ncc(C(C)(C)C)o1 | 1075815 | [C][C][Branch1][P][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][Branch1][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][=Branch2] | c17nnnn13.c15ncc6o1.C14CCCO1.C6(C)(C)C.CC25.S27.C34 |
COC(=O)c1cccc(C(=O)N(C)Cc2cccc(F)c2)c1 | 807152 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring2][Ring1][C] | c16cccc7c1.c18cccc(F)c1.C36=O.C47=O.N45C.CO3.C58 |
O=C(NCC(F)(F)F)c1cc(F)ccc1Br | 1618472 | [O][=C][Branch1][O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Br] | c14cc(F)ccc1Br.C3C(F)(F)F.O=C24.N23 |
CC(=O)NC1CCCN(CC(=O)NCc2sccc2C)C1 | 1147307 | [C][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][S][C][=C][C][=Ring1][Branch1][C][C][Ring1][P] | C17CCCN5C1.c18sccc1C.C5C4=O.CC3=O.N37.N46.C68 |
O=C(Nc1ccc2nc(C3CC3)sc2c1)C1CC1 | 698519 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][C][Ring1][Branch2][=C][Ring1][N][C][C][C][Ring1][Ring1] | c15ccc2nc7sc2c1.O=C46.C17CC1.C16CC1.N45 |
Cc1ccc(C(=O)NCC(=O)NC2CCCOC2)s1 | 892031 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][O][C][Ring1][=Branch1][S][Ring2][Ring1][C] | Cc1ccc7s1.C16CCCOC1.C5C4=O.C37=O.N35.N46 |
Cc1cccc(NC(=O)CCOC(C)CC(C)C)n1 | 1294752 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][O][C][Branch1][C][C][C][C][Branch1][C][C][C][=N][Ring2][Ring1][C] | Cc1cccc5n1.C4(C)CC(C)C.C2(=O)CC3.N25.O34 |
CN(CCC#N)C(=O)COc1cccc2c1OC(C)(C)C2 | 454399 | [C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1] | c15cccc2c1OC(C)(C)C2.C6CC#N.C3(=O)C4.CN36.O45 |
CC(CCO)NC(=O)Nc1ccc(Cl)c(Br)c1 | 1310907 | [C][C][Branch1][Ring2][C][C][O][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Br][=C][Ring1][Branch2] | c15ccc(Cl)c(Br)c1.CC4CCO.C23=O.N24.N35 |
Cc1ccc(Cl)cc1S(=O)(=O)N(CCCO)C(C)C | 504281 | [C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][O][C][Branch1][C][C][C] | Cc1ccc(Cl)cc1S4(=O)=O.C2CCO.N234.C3(C)C |
CC1(C(=O)NCC2CCCO2)Cc2ccccc2C(=O)O1 | 885561 | [C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring2][Ring1][Ring2] | CC15Cc2ccccc2C(=O)O1.C16CCCO1.C35=O.N34.C46 |
CCOc1cc(C(=O)NCCc2ccc(F)cc2C)ccc1OC | 1301640 | [C][C][O][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][O][C] | c15cc8ccc16.c19ccc(F)cc1C.C38=O.C7C9.CC4.O45.N37.O6C |
CCOc1ccc(N2CCCN(C(=O)c3cccs3)CC2)nn1 | 1543000 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=C][N][=N][Ring2][Ring1][Ring2] | N17CCCN4CC1.c16ccc7nn1.c18cccs1.C48=O.CC5.O56 |
Cc1nc(N(C)C)sc1CN(C)C1CCN(c2ccccc2)C1=O | 1441100 | [C][C][N][=C][Branch1][=Branch1][N][Branch1][C][C][C][S][C][=Ring1][Branch2][C][N][Branch1][C][C][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O] | Cc1nc4sc16.C15CCN7C1=O.c17ccccc1.N4(C)C.N35C.C36 |
CN(C(=O)c1ccc(S(=O)(=O)NC(C)(C)C)o1)C1CC1 | 675801 | [C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][=N][C][C][C][Ring1][Ring1] | c16ccc(S4(=O)=O)o1.C3(C)(C)C.CN25.C26=O.C15CC1.N34 |
CSc1cc(C(=O)Nc2cc(-n3nnnc3C)ccc2F)ccn1 | 993240 | [C][S][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][N][N][=N][N][=C][Ring1][Branch1][C][=C][C][=C][Ring1][N][F][=C][C][=N][Ring2][Ring1][=Branch1] | c15cc7ccc1F.c18cc6ccn1.n17nnnc1C.C46=O.CS8.N45 |
CCN1CCN(C(=O)c2cc3c([nH]c2=O)CC(C)CC3=O)CC1 | 1035918 | [C][C][N][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][NH1][C][Ring1][=Branch1][=O][C][C][Branch1][C][C][C][C][Ring1][#Branch2][=O][C][C][Ring2][Ring1][Branch1] | c16cc2c([nH]c1=O)CC(C)CC2=O.N15CCN4CC1.C46=O.CC5 |
CCNC(=O)C1CCCN(S(=O)(=O)c2ccc(F)cc2C)C1 | 795178 | [C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][P] | S5(=O)(=O)c1ccc(F)cc1C.C16CCCN5C1.C36=O.CC4.N34 |
Cc1sc2ccn(CC(C)C)c(=O)c2c1C(=O)NCCC(C)C | 871815 | [C][C][S][C][C][=C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=Ring1][O][C][=Ring1][=C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C] | Cc1sc2ccn6c(=O)c2c15.C4CC(C)C.C6C(C)C.C35=O.N34 |
CCOC(=O)CN(C(=O)Cn1cnc(C#N)n1)c1ccccc1 | 264441 | [C][C][O][C][=Branch1][C][=O][C][N][Branch1][P][C][=Branch1][C][=O][C][N][C][=N][C][Branch1][Ring1][C][#N][=N][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | n17cnc(C#N)n1.c16ccccc1.C2(=O)C5.C3(=O)C7.N356.CC4.O24 |
CC(NC(=O)Cc1ccc(N2CCCC2=O)cc1)c1ccccc1 | 163069 | [C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccc7cc1.N17CCCC1=O.c15ccccc1.C3(=O)C6.CC45.N34 |
CN(CCc1cn[nH]c1)C(=O)COc1ccc(Cl)cc1Cl | 1405516 | [C][N][Branch1][#Branch2][C][C][C][C][=N][NH1][C][=Ring1][Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c14ccc(Cl)cc1Cl.c16cn[nH]c1.C2(=O)C3.CN25.C5C6.O34 |
COCCNC(=O)Nc1nc2c(OC)cccc2s1 | 481021 | [C][O][C][C][N][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][S][Ring1][O] | c18nc2c6cccc2s1.C5C7.C34=O.CO5.N37.N48.O6C |
CN1CC(C(=O)NC(C)(C)CNC(=O)OC(C)(C)C)CC1=O | 951992 | [C][N][C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][Ring2][=O] | CN1CC8CC1=O.C6(C)(C)C7.C5(C)(C)C.C38=O.C24=O.N36.N47.O25 |
CCNC(=O)C1CCN(CC(=O)c2cc(C)n(CC)c2C)CC1 | 392911 | [C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][Ring1][C][C][C][=Ring1][Branch2][C][C][C][Ring2][Ring1][C] | c17cc(C)n8c1C.C16CCN5CC1.C5C7=O.C36=O.CC4.N34.C8C |
O=C(Nc1ccc2c(c1)CCC2)c1c(F)cccc1F | 21836 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | c14ccc2c(c1)CCC2.c15c(F)cccc1F.O=C35.N34 |
C=CCN(CC=C)C(=O)Cn1cc(C(F)(F)F)ccc1=O | 1569208 | [C][=C][C][N][Branch1][Ring2][C][C][=C][C][=Branch1][C][=O][C][N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][Ring1][#Branch2][=O] | n15cc6ccc1=O.C2(=O)C5.C6(F)(F)F.C=CC3.N234.C4C=C |
Cc1nc(SCCCOc2ccccc2)oc1C | 1537849 | [C][C][N][=C][Branch1][=C][S][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring1][S][C] | Cc1nc6oc1C.c14ccccc1.C5CC3.S56.O34 |
COc1cccc(NC(=O)NCCc2c(O)n[nH]c2C)c1 | 1018465 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][=N][NH1][C][=Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c15cccc7c1.c18c(O)n[nH]c1C.C34=O.C6C8.CO5.N37.N46 |
CCn1ncnc1C(C)NC(=O)Nc1cc2[nH]c(=O)[nH]c2cc1OC | 1508405 | [C][C][N][N][=C][N][=C][Ring1][Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][NH1][C][=Branch1][C][=O][NH1][C][=Ring1][=Branch1][C][=C][Ring1][#Branch2][O][C] | c17cc2[nH]c(=O)[nH]c2cc15.n18ncnc19.C69C.C34=O.CC8.N36.N47.O5C |
CC(=O)N(CCCNC(=O)c1ccccc1Br)C(C)C | 647951 | [C][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][Branch1][C][C][C] | c17ccccc1Br.C4CC5.CC2=O.N246.C37=O.C6(C)C.N35 |
COc1ccc(Oc2ncnc(NCCC(C)C)c2N)cc1 | 545253 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][=N][C][=N][C][Branch1][=Branch2][N][C][C][C][Branch1][C][C][C][=C][Ring1][N][N][C][=C][Ring2][Ring1][Ring2] | c13ncnc7c1N.c14ccc5cc1.C6CC(C)C.CO4.O35.N67 |
CC(O)c1cn(CC(=O)NC2CCC(c3ccccc3)CC2)nn1 | 1275462 | [C][C][Branch1][C][O][C][=C][N][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][N][=N][Ring2][Ring1][Branch1] | C15CCC8CC1.c17cn6nn1.c18ccccc1.C6C4=O.CC7O.N45 |
O=C(c1cc(-c2ccccc2)no1)N1CCC(O)(CO)CC1 | 919259 | [O][=C][Branch2][Ring1][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][N][C][C][C][Branch1][C][O][Branch1][Ring1][C][O][C][C][Ring1][=Branch2] | N13CCC5(O)CC1.c14cc6no1.c16ccccc1.O=C34.C5O |
Cc1cc(C)c(CNC(=O)NC2CCOCC2)c(=O)[nH]1 | 1077833 | [C][C][=C][C][Branch1][C][C][=C][Branch1][S][C][N][C][=Branch1][C][=O][N][C][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring2][Ring1][Ring1] | Cc1cc(C)c7c(=O)[nH]1.C16CCOCC1.C34=O.C57.N35.N46 |
OCCCn1c(C2CC2)nc2ccc(Cl)cc21 | 525671 | [O][C][C][C][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][=N] | n13c4nc2ccc(Cl)cc21.OCCC3.C14CC1 |
CCSc1nc2ccsc2c(=O)n1CCOC | 908543 | [C][C][S][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][O][C] | c16nc2ccsc2c(=O)n15.C5C3.CC4.S46.O3C |
Cc1n[nH]c(SCCC(=O)Nc2ccc(F)cc2)n1 | 698126 | [C][C][=N][NH1][C][Branch2][Ring1][Ring2][S][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][C] | c15ccc(F)cc1.Cc1n[nH]c6n1.C4CC3=O.S46.N35 |
O=C1OCCN1c1cccc(CNc2nc3ccccc3o2)c1 | 604379 | [O][=C][O][C][C][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][S][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=C][Ring1][P] | c15nc2ccccc2o1.c17cccc6c1.O=C1OCCN17.C46.N45 |
CC1CN(C(=O)c2ccc(OCc3nnnn3C)cc2)CC(C)O1 | 1499428 | [C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][O][C][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][Ring1][=C][C][C][Branch1][C][C][O][Ring2][Ring1][#Branch1] | CC1CN4CC(C)O1.c17ccc6cc1.c18nnnn1C.C47=O.O56.C58 |
COc1ccc(-n2cc(CNC(=O)C3CCN(C(C)=O)C3)nn2)cc1 | 1904298 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][N][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][Ring1][Branch2][N][=N][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | c16ccc%10cc1.n1%10cc9nn1.C18CCN5C1.C48=O.C5(C)=O.CO6.C79.N47 |
C#CCNC(=O)CN1C(=O)c2ccccc2S1(=O)=O | 168464 | [C][#C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][=Branch1][C][=O][=O] | N15C(=O)c2ccccc2S1(=O)=O.C3(=O)C5.C#CC4.N34 |
CC(NC(=O)CSc1nc2cc(F)c(F)cc2[nH]1)c1ccco1 | 391529 | [C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][NH1][Ring1][O][C][=C][C][=C][O][Ring1][Branch1] | c17nc2cc(F)c(F)cc2[nH]1.c16ccco1.C3(=O)C5.CC46.N34.S57 |
Cc1cnc(NC(=O)c2cnc3c(c2)c(C)nn3C)s1 | 664501 | [C][C][=C][N][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][=N][N][Ring1][#Branch1][C][S][Ring2][Ring1][Ring1] | c16cnc2c(c1)c(C)nn2C.Cc1cnc5s1.C46=O.N45 |
CCCNC(=O)C(C)NC(=O)c1c(O)cc(F)cc1F | 691503 | [C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][F] | c16c(O)cc(F)cc1F.C2(=O)C5C.CCC4.C36=O.N24.N35 |
CCC(CC)NC(=O)CSc1ccc(C#N)cc1 | 653492 | [C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | c15ccc(C#N)cc1.CCC3CC.C2(=O)C4.N23.S45 |
Cc1cc(NC(=O)c2occc2-c2ccccc2)ccn1 | 1198725 | [C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=N][Ring2][Ring1][Ring2] | Cc1cc4ccn1.c15occc16.c16ccccc1.C35=O.N34 |
Cn1nccc1CNC(=O)Cc1csc(N2CCCC2=O)n1 | 1652778 | [C][N][N][=C][C][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=N][Ring1][O] | Cn1nccc15.c16csc7n1.N17CCCC1=O.C3(=O)C6.C45.N34 |
COc1ccc(C(=O)Nc2ccc(C(C)=O)cn2)c(F)c1 | 1466075 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=N][Ring1][=Branch2][C][Branch1][C][F][=C][Ring2][Ring1][Ring1] | c14ccc6c(F)c1.c15ccc7cn1.C36=O.C7(C)=O.CO4.N35 |
COCCN1C(=O)NC(c2ccc(C)cc2)C(C(=O)OC)=C1C | 249057 | [C][O][C][C][N][C][=Branch1][C][=O][N][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][C] | N15C(=O)NC6C(C3=O)=C1C.c16ccc(C)cc1.C4C5.CO4.O3C |
NC(=O)c1cc(Cl)ccc1OCC(=O)NCCC1=CCCCC1 | 148636 | [N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1] | c16cc(Cl)ccc14.C5CC1=CCCCC1.C3C2=O.NC6=O.O34.N25 |
CC1CN(C(=O)NC(C)c2ccccc2F)CCO1 | 681879 | [C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][O][Ring2][Ring1][C] | CC1CN3CCO1.c16ccccc1F.C34=O.C56C.N45 |
CCN(CC(F)(F)F)C(=O)c1cc(Br)cn1C1CC1 | 576614 | [C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][N][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c15cc(Br)cn16.C4C(F)(F)F.N234.C25=O.C16CC1.CC3 |
CCC(CC)C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 | 961764 | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][C][C][Ring1][S] | CCC(CC)C3=O.N13CCN4CC1.c14ccc5cn1.C5(F)(F)F |
C#Cc1cccc(N(C(=O)CCSc2ccccn2)C(C)C)c1 | 1298027 | [C][#C][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][Branch1][S][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][Branch1] | C#Cc1cccc6c1.c17ccccn1.C3(=O)CC5.N346.C4(C)C.S57 |
Cc1n[nH]cc1CNC(=O)C1(c2cccc(C(F)(F)F)c2)CC1 | 941451 | [C][C][=N][NH1][C][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][Ring1][=N] | c18cccc7c1.Cc1n[nH]cc16.C158CC1.C7(F)(F)F.C35=O.C46.N34 |
CC(C)S(=O)(=O)N1CCC2(CC1)CNc1ccccc12 | 1507082 | [C][C][Branch1][C][C][S][=Branch1][C][=O][=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] | N13CCC2(CC1)CNc1ccccc12.CC(C)S3(=O)=O |
NC(=O)C1CCN(CCSc2ccc(F)cc2)c2ccccc21 | 1759654 | [N][C][=Branch1][C][=O][C][C][C][N][Branch1][#C][C][C][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | NC(=O)C1CCN3c2ccccc21.c15ccc(F)cc1.C3C4.S45 |
COCCN1CCN(C(=O)NCCCn2nc(C)cc2C)CC1=O | 1425804 | [C][O][C][C][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][C][Ring2][Ring1][Ring1][=O] | N18CCN3CC1=O.n17nc(C)cc1C.C6CC7.C5C8.C34=O.CO5.N46 |
CCOC(=O)Cc1c(C)nc2ncnn2c1N1CCCC(C)C1 | 355731 | [C][C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=N][C][=N][C][=N][N][Ring1][Branch1][C][=Ring1][#Branch2][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1] | c16c(C)nc2ncnn2c15.N15CCCC(C)C1.C3(=O)C6.CC4.O34 |
O=c1ccn(Cc2nc(-c3cccc(Cl)c3)no2)c2ccccc12 | 1063328 | [O][=C][C][=C][N][Branch2][Ring1][=Branch1][C][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][O][Ring1][N][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][=Branch1] | O=c1ccn4c2ccccc12.c16cccc(Cl)c1.c15nc6no1.C45 |
COc1ccccc1CNC(=O)c1ccc2c(c1)CNCC2 | 798974 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][C][C][Ring1][#Branch1] | c16ccc2c(c1)CNCC2.c14ccccc17.C36=O.CO4.C57.N35 |
CCCCN(Cc1cc2ccccc2[nH]c1=O)C(=O)C(C)C | 258983 | [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][Branch1][C][C][C] | c16cc2ccccc2[nH]c1=O.C3(=O)C(C)C.CCCC4.N345.C56 |
CC(=O)Nc1nc(-c2ccc(NC(=O)C(C)C)cc2)cs1 | 1786694 | [C][C][=Branch1][C][=O][N][C][=N][C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring1][N][=C][S][Ring1][P] | c17ccc6cc1.c15nc7cs1.C4(=O)C(C)C.CC3=O.N35.N46 |
Cn1ccnc1C(NC(=O)N1CCOCC1)c1ccccc1F | 392319 | [C][N][C][=C][N][=C][Ring1][Branch1][C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c16ccccc1F.Cn1ccnc15.N13CCOCC1.C456.C23=O.N24 |
COC(=O)CCC1CCN(C(=O)OCc2ccccc2)CC1 | 57544 | [C][O][C][=Branch1][C][=O][C][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S] | C17CCN5CC1.c18ccccc1.C3(=O)CC7.C45=O.CO3.O46.C68 |
CCn1cc(Cl)c(C(=O)Nc2ccc(Br)cc2)n1 | 400332 | [C][C][N][C][=C][Branch1][C][Cl][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][Ring1][S] | n16cc(Cl)c5n1.c14ccc(Br)cc1.C35=O.CC6.N34 |
Cc1csc(NC(=O)c2cc(F)c(F)cc2Cl)n1 | 80315 | [C][C][=C][S][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][Cl][=N][Ring1][P] | c15cc(F)c(F)cc1Cl.Cc1csc4n1.C35=O.N34 |
COc1cc(C(=O)Nc2ccncc2)ccc1OCc1ccccc1 | 234461 | [C][O][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][#C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cc8ccc16.c17ccncc1.c19ccccc1.C38=O.CO5.N37.O46.C49 |
CC(=O)Nc1ccc(NC(=O)C(C)Oc2ccccc2C)cc1 | 22443 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring1] | c17ccc8cc1.c16ccccc1C.C4(=O)C5C.CC3=O.N37.N48.O56 |
O=C(C(c1ccccc1)N1CCCC1)N1CCCC(n2cncn2)C1 | 1910840 | [O][=C][Branch2][Ring1][Ring1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][N][C][C][C][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][Ring1][O] | N13CCCC6C1.c15ccccc1.O=C3C45.N14CCCC1.n16cncn1 |
CCn1cnnc1CNC(=O)Nc1ccc(COC2CCCC2)cc1 | 1020042 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][C][O][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N] | c18ccc%11cc1.n19cnnc1%10.C16CCCC1.C34=O.CC9.C7%10.N37.N48.C5%11.O56 |
COCCCNC(=O)NCc1csc(-c2ccccc2)n1 | 1088641 | [C][O][C][C][C][N][C][=Branch1][C][=O][N][C][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O] | c18csc9n1.c19ccccc1.C5CC6.C34=O.CO5.N36.N47.C78 |
CC(=O)Nc1cc(N2CCCS2(=O)=O)ccc1O | 657057 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch1][N][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][=C][C][=C][Ring1][=N][O] | c14cc5ccc1O.N15CCCS1(=O)=O.CC3=O.N34 |
CC(C)CCNC(=O)c1ccc(CN2CCOCC2)cc1 | 330235 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=N] | c16ccc7cc1.N15CCOCC1.CC(C)CC4.C36=O.N34.C57 |
NC(=O)c1snc(S(=O)(=O)c2ccccc2)c1N | 1711109 | [N][C][=Branch1][C][=O][C][S][N][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=C][N] | c13snc(S(=O)(=O)c2ccccc2)c1N.NC3=O |
CC(C)CNC(=O)c1cc(=O)c2cc(C(C)C)cc(N)c2o1 | 1132618 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch2][O][Ring1][#C] | c15cc(=O)c2cc6cc(N)c2o1.CC(C)C4.C35=O.C6(C)C.N34 |
CC1CCC(NC(=O)c2cc(N)ccc2F)CC1 | 466445 | [C][C][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][F][C][C][Ring1][P] | c15cc(N)ccc1F.CC1CCC4CC1.C35=O.N34 |
Cc1cc(NC(=O)C2(c3ccc(F)cc3)CC2)n(C)n1 | 563174 | [C][C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2][N][Branch1][C][C][N][=Ring2][Ring1][Ring1] | Cc1cc5n(C)n1.c17ccc(F)cc1.C167CC1.C46=O.N45 |
CCc1nc(CN2CCN(Cc3ccn[nH]3)CC2)no1 | 1441896 | [C][C][C][=N][C][Branch2][Ring1][Ring2][C][N][C][C][N][Branch1][=Branch2][C][C][=C][C][=N][NH1][Ring1][Branch1][C][C][Ring1][N][=N][O][Ring2][Ring1][C] | N14CCN5CC1.c16nc7no1.c18ccn[nH]1.CC6.C47.C58 |
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