SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC(C)(C)C(=O)CNC(=O)Cc1ccc(Cl)cc1 | 1014566 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | CC(C)(C)C(=O)C3.c14ccc(Cl)cc1.C2(=O)C4.N23 |
CC1CCN(C(=O)OC(C)(C)C)c2nc(CCO)ccc21 | 1408847 | [C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=N][C][Branch1][Ring2][C][C][O][=C][C][=C][Ring1][=Branch2][Ring2][Ring1][Ring2] | CC1CCN4c2nc6ccc21.C5(C)(C)C.C34=O.C6CO.O35 |
CNS(=O)(=O)CC(=O)NC(C)(C)c1c(Cl)cccc1Cl | 1556360 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl] | c15c(Cl)cccc1Cl.S4(=O)(=O)CC2=O.C35(C)C.CN4.N23 |
N#Cc1cccc(OS(=O)(=O)c2ccc(Br)cc2)c1 | 49177 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][Ring2][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=C][Ring1][P] | O3S(=O)(=O)c1ccc(Br)cc1.N#Cc1cccc3c1 |
CNS(=O)(=O)CC(=O)NCc1ccc(-c2ccccc2F)o1 | 1266359 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][Ring1][N] | S5(=O)(=O)CC3=O.c17ccccc1F.c16ccc7o1.CN5.N34.C46 |
Cc1ccc(OCCC(=O)NC(C)CO)c(C)c1 | 1635674 | [C][C][=C][C][=C][Branch1][#C][O][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][O][C][Branch1][C][C][=C][Ring1][P] | Cc1ccc4c(C)c1.C3CC2=O.C5(C)CO.O34.N25 |
c1cncc(CN2CC(c3nc(-c4cnccn4)no3)C2)c1 | 697449 | [C][=C][N][=C][C][Branch2][Ring1][N][C][N][C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O][C][Ring1][#C][=C][Ring2][Ring1][=Branch1] | c1cncc6c1.c18nc7no1.c17cnccn1.N15CC8C1.C56 |
COc1ncccc1C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2 | 621432 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][O][Ring1][#Branch2] | c15ccc2c(c1)OC1(CCCC1)O2.c14ncccc16.C36=O.CO4.N35 |
CCCN(C)C(=O)Nc1cccc(OCCOC)c1 | 815861 | [C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][O][C][C][O][C][=C][Ring1][O] | c18cccc6c1.CCC7.N27C.C23=O.C4C5.N38.O46.O5C |
CCNC(=O)c1ccc(NC(=O)C2CC(=O)N(CC)C2)cc1 | 1653251 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][Ring1][Branch2][C][=C][Ring1][P] | c18ccc6cc1.C17CC(=O)N9C1.C38=O.C47=O.CC5.N35.N46.C9C |
O=C(NCC(O)c1ccc2c(c1)CCO2)Nc1c(F)cccc1F | 1400433 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | c17ccc2c(c1)CCO2.c16c(F)cccc1F.C5C7O.O=C34.N35.N46 |
CCC(CC)C(=O)N(C)Cc1csc(C#CCO)c1 | 568546 | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][S][C][Branch1][Branch1][C][#C][C][O][=C][Ring1][=Branch2] | c14csc(C#CCO)c1.CCC(CC)C2=O.N23C.C34 |
CCCCNC(=O)NCc1ccc(S(=O)(=O)NC)s1 | 1657088 | [C][C][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][S][Ring1][#Branch2] | c17ccc(S6(=O)=O)s1.CCCC4.C23=O.N24.N35.C57.N6C |
O=C(c1ccnc(-n2cncn2)c1)N1CCCSc2ccccc21 | 780748 | [O][=C][Branch2][Ring1][C][C][=C][C][=N][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][=C][Ring1][O][N][C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | N13CCCSc2ccccc21.c14ccnc5c1.n15cncn1.O=C34 |
CC(NC(=O)c1ccc(Cl)cc1N)c1cccs1 | 467287 | [C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=C][C][=C][S][Ring1][Branch1] | c14ccc(Cl)cc1N.c15cccs1.CC35.C24=O.N23 |
CC(=O)Nc1ccc(F)c(C(=O)N2CCCCC2C(N)=O)c1 | 1537673 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][N][=O][=C][Ring2][Ring1][C] | c15ccc(F)c7c1.N14CCCCC16.CC3=O.C47=O.C6(N)=O.N35 |
CCN(CC)C(=O)CSc1nc2ccsc2c(=O)n1C | 386793 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][S][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C] | c17nc2ccsc2c(=O)n1C.C3(=O)C6.N345.CC4.C5C.S67 |
O=C(Nc1ccccc1Cl)N1CCn2c(nc3ccccc32)C1 | 100725 | [O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][N][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring1][=N] | N15CCn2c(nc3ccccc32)C1.c16ccccc1Cl.O=C45.N46 |
O=C(CCCN1CCOC1=O)NCc1ccc(-n2cccn2)cc1 | 780459 | [O][=C][Branch1][N][C][C][C][N][C][C][O][C][Ring1][Branch1][=O][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O] | c16ccc7cc1.O=C3CCC5.N15CCOC1=O.n17cccn1.N34.C46 |
COc1ccc(Cn2cc(C(=O)c3cc(F)ccc3O)cn2)cc1 | 1234310 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][N][C][=C][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][=N][Ring1][#C][C][=C][Ring2][Ring1][=Branch1] | c16cc(F)ccc1O.c14ccc8cc1.n17cc5cn1.C56=O.CO4.C78 |
COCCc1ccc(OS(=O)(=O)c2cccc(F)c2)cc1 | 784179 | [C][O][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring1][P] | O4S(=O)(=O)c1cccc(F)c1.c15ccc4cc1.C3C5.CO3 |
CC(C)N(C)C(=O)NCC1CN2CCCCC2CO1 | 1396670 | [C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][O][Ring1][#Branch2] | C17CN2CCCCC2CO1.CC5C.N35C.C34=O.N46.C67 |
Cc1cc(=O)[nH]c(SCC(=O)Nc2cccc(Cl)c2C)n1 | 299027 | [C][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][Ring2] | Cc1cc(=O)[nH]c6n1.c15cccc(Cl)c1C.C4C3=O.S46.N35 |
CN(C)c1ccccc1NC(=O)NCCCC1CCCCO1 | 1748806 | [C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][O][Ring1][=Branch1] | c15ccccc16.C17CCCCO1.C4CC7.CN5C.C23=O.N26.N34 |
Cc1nn2c(=O)cc(COC(=O)c3ccc(Cl)cc3)nc2s1 | 280614 | [C][C][=N][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][Ring2][Ring1][C][S][Ring2][Ring1][Branch1] | Cc1nn2c(=O)cc7nc2s1.c16ccc(Cl)cc1.C46=O.C57.O45 |
CCOc1ccccc1-n1c(-c2ccn(C)n2)n[nH]c1=O | 879437 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][O][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][=N][NH1][C][Ring1][O][=O] | c14ccccc15.n15c6n[nH]c1=O.c16ccn(C)n1.CC3.O34 |
CC(C)(CO)n1ccc2c(cnc3ccnn32)c1=O | 525293 | [C][C][Branch1][C][C][Branch1][Ring1][C][O][N][C][=C][C][=C][Branch1][N][C][=N][C][=C][C][=N][N][Ring1][Branch1][Ring1][=Branch2][C][Ring1][=N][=O] | n14ccc2c(cnc3ccnn32)c1=O.CC4(C)CO |
COc1ccc(CO)cc1OCc1cccc(C)c1 | 322243 | [C][O][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][O][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | c13ccc5cc14.c16cccc(C)c1.CO3.C5O.O24.C26 |
O=C(c1ccc(N2CCCS2(=O)=O)cc1)N1CCCC(O)C1 | 965556 | [O][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][C][=C][Ring1][=N][N][C][C][C][C][Branch1][C][O][C][Ring1][#Branch1] | c15ccc4cc1.N14CCCS1(=O)=O.N13CCCC(O)C1.O=C35 |
O=C(CC1Cn2ncnc2NC1=O)Nc1cccc(Cl)c1Cl | 525185 | [O][=C][Branch1][S][C][C][C][N][N][=C][N][=C][Ring1][Branch1][N][C][Ring1][=Branch2][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl] | C15Cn2ncnc2NC1=O.c14cccc(Cl)c1Cl.O=C3C5.N34 |
CCN(CC)C(=O)C1CCCN1C(=O)NCC(F)(F)F | 1079391 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F] | C18CCCN13.C7C(F)(F)F.N256.C28=O.C34=O.CC5.C6C.N47 |
Cc1nn2c(nnc3c(=O)n(C4CC4)ccc32)c1-c1ccccc1 | 525453 | [C][C][=N][N][C][Branch2][Ring1][#Branch1][N][=N][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Ring1][#Branch2][Ring1][=C][=C][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1nn2c(nnc3c(=O)n5ccc32)c16.c16ccccc1.C15CC1 |
COCC(C)NS(=O)(=O)c1ccc(N)cc1OC | 485989 | [C][O][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][O][C] | S5(=O)(=O)c1ccc(N)cc13.C2C4C.CO2.N45.O3C |
COc1ccc(Br)c(CNc2ncccc2C#N)c1 | 680874 | [C][O][C][=C][C][=C][Branch1][C][Br][C][Branch1][=N][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][=C][Ring1][P] | c13ccc(Br)c6c1.c15ncccc1C#N.CO3.C46.N45 |
O=C1NCCCCC1Oc1cccc2c1NCCC2 | 503196 | [O][=C][N][C][C][C][C][C][Ring1][#Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Ring1][=Branch1] | c14cccc2c1NCCC2.O=C1NCCCCC13.O34 |
CCOCc1ccc(CNC(=O)N2CCCC2(C)C)cc1 | 1159110 | [C][C][O][C][C][=C][C][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][Branch1][C][C][C][C][=C][Ring1][P] | c18ccc9cc1.N14CCCC1(C)C.C34=O.CC5.O56.C68.C79.N37 |
CCCNC(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O | 53234 | [C][C][C][N][C][=Branch1][C][=O][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][C][C][=C][Ring1][Branch2][S][Branch1][C][C][=Branch1][C][=O][=O] | c16ccc7cc1.C2(=O)C4.S5(C)(=O)=O.CCC3.N456.N23.C7C |
CNC(=O)c1cc(Cl)ccc1NCc1c(C)noc1C | 655680 | [C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C] | c15cc(Cl)ccc14.c16c(C)noc1C.C25=O.CN2.N34.C36 |
CN(C)C=C(NC(=O)Nc1ccc(F)c(Cl)c1)C(F)(F)F | 925018 | [C][N][Branch1][C][C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Branch1][C][F][Branch1][C][F][F] | CN(C)C=C(N2)C(F)(F)F.c14ccc(F)c(Cl)c1.C23=O.N34 |
CC(C)(C)OC(=O)NCCC(=O)Nc1ccc(F)c(F)c1 | 314593 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c17ccc(F)c(F)c1.C6CC4=O.CC5(C)C.C23=O.O25.N36.N47 |
Cc1cc(C)cc(NC(=O)c2cnc3n(c2=O)CCS3)c1 | 84788 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][C][S][Ring1][#Branch1][=C][Ring2][Ring1][Ring2] | c16cnc2n(c1=O)CCS2.Cc1cc5cc(C)c1.C46=O.N45 |
CCOCC(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1 | 1221127 | [C][C][O][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][S] | N13CCCN4CC1.c17ccc(F)cc1.C6C3=O.C47=O.CC5.O56 |
COc1ccc(Cn2cnc3c(oc4ccccc43)c2=O)cc1F | 121842 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=N][C][=C][Branch1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring1][=N][=O][C][=C][Ring2][Ring1][Branch1][F] | n16cnc2c(oc3ccccc32)c1=O.c15ccc7cc1F.CO5.C67 |
CCCNc1ncnc(NC2CCCCCC2)c1N | 538098 | [C][C][C][N][C][=N][C][=N][C][Branch1][O][N][C][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][=C][N] | c14ncnc5c1N.C16CCCCCC1.CCC3.N34.N56 |
CCn1nc(C)c(Cl)c1C(=O)NCc1ccccc1 | 1644700 | [C][C][N][N][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | n15nc(C)c(Cl)c14.c16ccccc1.C24=O.CC5.N23.C36 |
Cc1cccc2sc(NC(=O)CSc3nncs3)nc12 | 1656666 | [C][C][=C][C][=C][C][S][C][Branch1][#C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][S][Ring1][Branch1][=N][C][Ring2][Ring1][Ring1][=Ring1][#C] | Cc1cccc2sc6nc12.c17nncs1.C4(=O)C5.N46.S57 |
CCOC(=O)c1c(C)nc2nc(C(F)(F)F)nn2c1C | 1606912 | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][=Branch2][C][=Ring1][=C][C] | c15c(C)nc2nc6nn2c1C.C6(F)(F)F.C35=O.CC4.O34 |
Cc1cc(Oc2ncccn2)ccc1NC(=O)C1CC1C | 1849241 | [C][C][=C][C][Branch1][#Branch2][O][C][=N][C][=C][C][=N][Ring1][=Branch1][=C][C][=C][Ring1][=N][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C] | Cc1cc5ccc16.c14ncccn1.C17CC1C.C37=O.O45.N36 |
Cc1ccc(S(C)(=O)=O)cc1C(=O)NCCCCC(C)C | 1176460 | [C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][C][C][C] | Cc1ccc(S(C)(=O)=O)cc14.C3CCCC(C)C.C24=O.N23 |
OC(c1ccccc1)c1nc(C2CCCCC2)n[nH]1 | 718297 | [O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][=N][NH1][Ring1][O] | c14ccccc1.c13nc5n[nH]1.C15CCCCC1.OC34 |
COC(=O)CCCN(C)C(=O)c1cccc(N2CCCC2=O)c1 | 759665 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N] | c16cccc7c1.C3(=O)CCC5.N17CCCC1=O.N45C.C46=O.CO3 |
Cc1nc(C)c(C(=O)OCCNc2ncccc2C#N)s1 | 1335453 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O][C][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][S][Ring2][Ring1][Ring2] | c16ncccc1C#N.Cc1nc(C)c7s1.C37=O.C4C5.O34.N56 |
CC(=O)c1ccc(NC(=O)c2cncc(Br)c2)cc1 | 16031 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=C][Ring1][S] | c15ccc4cc1.c16cncc(Br)c1.CC5=O.C36=O.N34 |
FC(F)(F)c1cccc(CNCCc2ccccn2)c1 | 319180 | [F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][Branch1][=N][C][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][S] | c16cccc7c1.c15ccccn1.FC6(F)F.C4C5.C37.N34 |
COc1ccc(CC(NC(C)=O)C(=O)N2CCNCC2)cc1 | 260722 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | c15ccc7cc1.C7C6C4=O.N14CCNCC1.C3(C)=O.CO5.N36 |
CC(C)c1cc(C(=O)Nc2cccnc2)c2cnn(C(C)C)c2n1 | 282186 | [C][C][Branch1][C][C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][Branch2][=N][Ring2][Ring1][Branch1] | c17cc5c2cnn6c2n1.c14cccnc1.CC7C.C35=O.C6(C)C.N34 |
O=C(Cn1c(C(F)(F)F)nc2ccccc21)Nc1cccnc1 | 122785 | [O][=C][Branch2][Ring1][=Branch2][C][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][N][C][=C][C][=C][N][=C][Ring1][=Branch1] | n15c6nc2ccccc21.c14cccnc1.O=C3C5.C6(F)(F)F.N34 |
CCC(NC(=O)CCCN1CCOC1=O)c1cc(F)ccc1F | 1146265 | [C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][C][C][N][C][C][O][C][Ring1][Branch1][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | c15cc(F)ccc1F.C2(=O)CCC4.N14CCOC1=O.CCC35.N23 |
CC(C)Oc1ccccc1-c1ccc(N)c(=O)n1C1CC1 | 1246106 | [C][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][N][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][C][Ring1][Ring1] | c15ccc(N)c(=O)n14.c13ccccc15.CC2C.C14CC1.O23 |
CN(Cc1ccc(F)c(F)c1)S(=O)(=O)Cc1cccc(C#N)c1 | 1058209 | [C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | c14ccc(F)c(F)c1.c15cccc(C#N)c1.S3(=O)(=O)C5.CN23.C24 |
CCN(CC(C)C#N)C(=O)c1cc2c(OC(F)F)cccc2[nH]1 | 1572026 | [C][C][N][Branch1][Branch2][C][C][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][C][=C][Ring1][#Branch2][NH1][Ring1][=N] | c17cc2c4cccc2[nH]1.C6C(C)C#N.O4C(F)F.N356.C37=O.CC5 |
N#CCOc1ccc(NC(=O)CCNC(=O)Nc2ccccc2)cc1 | 1624989 | [N][#C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | c17ccc9cc1.c1%10ccccc1.C3(=O)CC8.N#CC6.C45=O.O67.N39.N48.N5%10 |
Cn1ccc(C(=O)Nc2sc(-c3ccccc3)cc2C(N)=O)n1 | 256001 | [C][N][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Ring1][O][C][Branch1][C][N][=O][=N][Ring2][Ring1][=Branch1] | c15sc8cc17.Cn1ccc6n1.c18ccccc1.C46=O.C7(N)=O.N45 |
O=C(C1COCCO1)N(CCN1CCOCC1)c1ccccc1 | 1003232 | [O][=C][Branch1][=Branch2][C][C][O][C][C][O][Ring1][=Branch1][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | C16COCCO1.N14CCOCC1.c15ccccc1.O=C26.N235.C3C4 |
CCOC(=O)c1ccc(OC(=O)c2ccncc2)cc1 | 1766113 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][#C] | c17ccc6cc1.c18ccncc1.C37=O.C48=O.CC5.O35.O46 |
COc1ccccc1C(=O)CCC(=O)OC(C)C | 703658 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C] | c14ccccc15.C5(=O)CCC2=O.C3(C)C.CO4.O23 |
Cc1nc(C2CCCCCN2C(=O)c2cccnc2)no1 | 1486199 | [C][C][=N][C][Branch2][Ring1][=Branch1][C][C][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring2][Ring1][Ring2] | C15CCCCCN13.Cc1nc5no1.c14cccnc1.C34=O |
CNC(=O)c1cccc(NC(=O)C(C)Nc2cccc(CO)c2)c1 | 1200647 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=C][C][=C][C][Branch1][Ring1][C][O][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring2] | c18cccc6c1.c17cccc9c1.C4(=O)C5C.C38=O.CN3.N46.N57.C9O |
CCCN(CC1CC1)C(=O)Nc1ccc(-c2nnnn2C2CC2)cc1 | 1109094 | [C][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][=C] | c17ccc%10cc1.c1%10nnnn19.CCC5.N356.C18CC1.C34=O.C19CC1.C68.N47 |
CCn1c(-c2cccs2)nnc1S(=O)(=O)Cc1noc(C)n1 | 1232672 | [C][C][N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][N][=C][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1] | n13c5nnc1S(=O)(=O)C4.c14noc(C)n1.c15cccs1.CC3 |
CC1CCCC(NC(=O)c2cn3cccnc3n2)C1C | 632404 | [C][C][C][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][Ring2][Ring1][C][C] | c16cn2cccnc2n1.CC1CCCC5C1C.C46=O.N45 |
COc1cc(C)ccc1OC(=O)C=C1CCC(C)C1 | 1271814 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][C][C][Branch1][C][C][C][Ring1][=Branch1] | c13cc(C)ccc14.C1=5CCC(C)C1.C2(=O)C=5.CO3.O24 |
CC(C)(C)NC(=O)Cn1nnc(-c2ccc(Br)cc2)n1 | 106695 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][Ring1][N] | c16ccc(Br)cc1.n15nnc6n1.CC4(C)C.C3(=O)C5.N34 |
COc1cc(CNC(=O)c2ccc(CNC(C)=O)s2)ccn1 | 906721 | [C][O][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][N][C][Branch1][C][C][=O][S][Ring1][#Branch2][=C][C][=N][Ring2][Ring1][Ring2] | c15cc%10ccn1.c18ccc9s1.C38=O.C4(C)=O.CO5.C6%10.N36.C79.N47 |
Cc1cc(-c2nnc(CN3CC(C)c4ccccc43)o2)c(C)o1 | 1736068 | [C][C][=C][C][Branch2][Ring1][N][C][=N][N][=C][Branch2][Ring1][C][C][N][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][O][Ring1][S][=C][Branch1][C][C][O][Ring2][Ring1][=Branch1] | N15CC(C)c2ccccc21.Cc1cc7c(C)o1.c17nnc6o1.C56 |
Cc1ccc(NC(=O)CN(C)C(=O)c2ccco2)cc1C | 375587 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1][C] | Cc1ccc6cc1C.c17ccco1.C3(=O)C5.N45C.C47=O.N36 |
CC(OC(=O)c1cc(-c2ccccc2)[nH]n1)c1ccccn1 | 1052936 | [C][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][N][=Ring1][O][C][=C][C][=C][C][=N][Ring1][=Branch1] | c15cc7[nH]n1.c17ccccc1.c16ccccn1.CC46.C35=O.O34 |
CSc1ccc(C)c(C(=O)Nc2ccc(N(C)C)nc2)c1 | 1205042 | [C][S][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][N][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring1] | c17ccc(C)c6c1.c15ccc4nc1.C36=O.N4(C)C.CS7.N35 |
CC(C)Cc1nc(NC(=O)c2ccn3nnnc3c2)n[nH]1 | 1470431 | [C][C][Branch1][C][C][C][C][=N][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][N][N][=N][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][=N][NH1][Ring1][P] | c16ccn2nnnc2c1.c17nc5n[nH]1.CC(C)C7.C46=O.N45 |
O=C(NC1CCCOc2ccccc21)NC1CCCC2OCCC12 | 1360639 | [O][=C][Branch1][P][N][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][N][C][C][C][C][C][O][C][C][C][Ring1][=Branch2][Ring1][Branch1] | N3C1CCCOc2ccccc21.C15CCCC2OCCC12.O=C34.N45 |
Cc1ccccc1CNC(=O)c1coc(COc2ccccc2)n1 | 274341 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][O][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=N] | Cc1ccccc19.c17coc8n1.c15ccccc1.C37=O.C69.N36.C48.O45 |
O=C(NCc1nc2ccccc2s1)c1scnc1C1CC1 | 1908799 | [O][=C][Branch1][S][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1] | c16nc2ccccc2s1.c15scnc17.O=C35.C17CC1.N34.C46 |
N#CCOc1ccc(CC(=O)Nc2cccc(-c3cn[nH]c3)c2)cc1 | 1389122 | [N][#C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][=C][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c16ccc8cc1.c17cccc9c1.c19cn[nH]c1.C8C4=O.N#CC5.O56.N47 |
CN1C(=O)CC(NC(=O)Nc2cccnn2)C1c1ccc(Cl)cc1 | 1423097 | [C][N][C][=Branch1][C][=O][C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][N][=N][Ring1][=Branch1][C][Ring1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | CN1C(=O)CC6C17.c17ccc(Cl)cc1.c15cccnn1.C34=O.N36.N45 |
CC(C)(CO)CCCNC(=O)N1CCCC(C)(C)CC1 | 1291679 | [C][C][Branch1][C][C][Branch1][Ring1][C][O][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2] | N13CCCC(C)(C)CC1.CC(C)(CO)CCC4.C23=O.N24 |
CCCCn1nc(C(=O)N(C)Cc2ccc(SC)cc2)ccc1=O | 1568817 | [C][C][C][C][N][N][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2][C][=C][C][Ring2][Ring1][Ring1][=O] | n16nc5ccc1=O.c17ccc8cc1.CCCC6.C35=O.N34C.C47.S8C |
O=C(Cc1ccc(F)cc1)Nc1ccc2c(c1)CCC2 | 1769155 | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | c14ccc2c(c1)CCC2.c15ccc(F)cc1.O=C3C5.N34 |
Cc1ccc(NC(=O)c2ccn(COc3ccccc3Cl)n2)nc1 | 63294 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=Ring1][=C][N][=C][Ring2][Ring1][#Branch1] | Cc1ccc6nc1.c15ccccc1Cl.c17ccn8n1.C47=O.C8O5.N46 |
COc1ccccc1CNC(=O)C(C)c1c(C)nn(C)c1C | 1847857 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C] | c16c(C)nn(C)c1C.c13ccccc15.C2(=O)C6C.CO3.C45.N24 |
Cc1ccc(C)c(S(=O)(=O)CC(=O)NCC(=O)N2CCCC2)c1 | 1060138 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][=Branch1] | Cc1ccc(C)c(S(=O)(=O)CC3=O)c1.N14CCCC1.C5C4=O.N35 |
CCCc1noc(CCC(=O)N(C)Cc2cccs2)n1 | 935616 | [C][C][C][C][=N][O][C][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][P] | c15noc6n1.C6CC3=O.c17cccs1.CCC5.N34C.C47 |
O=C(c1cc(-c2ccco2)n(-c2ccc(Cl)cc2)n1)N1CCC1 | 986575 | [O][=C][Branch2][Ring1][=C][C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=Ring1][P][N][C][C][C][Ring1][Ring2] | c14cc6n5n1.c15ccc(Cl)cc1.c16ccco1.N13CCC1.O=C34 |
CC(=O)Nc1ccc(CC(=O)N(C)Cc2cnn(C)c2)cc1 | 1802542 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c16ccc7cc1.c18cnn(C)c1.C7C4=O.CC3=O.N45C.N36.C58 |
CCc1n[nH]c(C2CCCN(C(=O)c3ccc(OC)nc3OC)C2)n1 | 875523 | [C][C][C][=N][NH1][C][Branch2][Ring1][#C][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][N][=C][Ring1][Branch2][O][C][C][Ring2][Ring1][C][=N][Ring2][Ring1][#Branch1] | c17ccc5nc16.C19CCCN4C1.c18n[nH]c9n1.C47=O.CC8.O5C.O6C |
Cn1nccc1CNC(=O)C1(c2ccc(C(C)(C)C)cc2)CC1 | 631475 | [C][N][N][=C][C][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][C][Ring1][=N] | c18ccc7cc1.Cn1nccc16.C158CC1.C7(C)(C)C.C35=O.C46.N34 |
N#CCCn1ccc(NC(=O)NCCc2c[nH]c3ccccc23)n1 | 997689 | [N][#C][C][C][N][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=N][Ring2][Ring1][Ring2] | c19c[nH]c2ccccc12.n18ccc7n1.N#CCC8.C45=O.C6C9.N47.N56 |
COCCN1C2COCC1CN(Cc1cccc(F)c1)C2 | 1517681 | [C][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][S] | N14C2COCC1CN5C2.c16cccc(F)c1.C3C4.CO3.C56 |
O=C(Nc1cccc(F)c1)c1cn2cccnc2n1 | 632282 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2] | c15cn2cccnc2n1.c14cccc(F)c1.O=C35.N34 |
CNc1snc(C)c1C(=O)N1CCN(Cc2ccccc2)CC1 | 292255 | [C][N][C][S][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | c15snc(C)c16.N13CCN4CC1.c17ccccc1.C36=O.CN5.C47 |
O=C(COC(=O)c1ccsc1)Nc1ccc2c(c1)OCO2 | 357615 | [O][=C][Branch1][=C][C][O][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c16ccc2c(c1)OCO2.c17ccsc1.O=C4C5.C37=O.O35.N46 |
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