SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1ccc(OCC(=O)N2CCC(c3ccsc3)CC2)cc1 | 1144959 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][O][C][=C][Ring2][Ring1][Branch1] | Cc1ccc6cc1.N14CCC7CC1.c17ccsc1.C5C4=O.O56 |
COCc1nc2n(n1)CCCC2Nc1ncc(Br)cn1 | 1460344 | [C][O][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][N][C][=N][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1] | c15nc2n(n1)CCCC2N4.c14ncc(Br)cn1.CO3.C35 |
O=C(c1ccccc1)C1CCN(C(=O)C2CC=CCC2)CC1 | 751365 | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][=Branch1][C][C][Ring1][=C] | C14CCN3CC1.c16ccccc1.C15CC=CCC1.O=C46.C35=O |
CCc1nnnn1-c1ccccc1NC(=O)NCCc1ccccn1 | 999147 | [C][C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c18ccccc15.c16nnnn18.c17ccccn1.C23=O.C4C7.CC6.N25.N34 |
Cc1cc(S(=O)(=O)NC(C)(C)C)ccc1Br | 128198 | [C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring1][=C][Br] | Cc1cc(S3(=O)=O)ccc1Br.C2(C)(C)C.N23 |
CCOC(=O)CN(C)C(=O)c1c(C)cccc1N | 702411 | [C][C][O][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][N] | c16c(C)cccc1N.C2(=O)C5.N35C.C36=O.CC4.O24 |
C=C(C)COc1ccccc1NCC(=O)NC(C)C | 897060 | [C][=C][Branch1][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C] | c14ccccc17.C=C(C)C3.C5C2=O.C6(C)C.O34.N57.N26 |
CCC(=O)N1CCCCC1c1cc(Nc2ncccn2)nc(C)n1 | 1029492 | [C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][Branch1][#Branch2][N][C][=N][C][=C][C][=N][Ring1][=Branch1][=N][C][Branch1][C][C][=N][Ring1][=C] | c16cc4nc(C)n1.N13CCCCC16.c15ncccn1.CCC3=O.N45 |
CC(C)NC(=O)C1CC2OCCN(C(=O)Nc3ccccc3)C2C1 | 1496589 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][O][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][C][Ring2][Ring1][C] | C19CC2OCCN5C2C1.c18ccccc1.CC7C.C49=O.C56=O.N47.N68 |
COc1cc2c(cc1O)CCNC2c1nccs1 | 1268872 | [C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C][C][N][C][Ring1][=Branch2][C][=N][C][=C][S][Ring1][Branch1] | c13cc2c(cc1O)CCNC2c1nccs1.CO3 |
COCCCCNC(=O)c1ccc(Br)cc1O | 596201 | [C][O][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][O] | c15ccc(Br)cc1O.C3CCC4.C25=O.CO3.N24 |
O=c1oc(-c2cccs2)nn1Cc1nnnn1-c1ccccc1 | 236589 | [O][=C][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][N][Ring1][#Branch2][C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=c1oc6nn13.c14nnnn15.c15ccccc1.c16cccs1.C34 |
C#CCOC(=O)c1csc(CNC(=O)OC(C)(C)C)n1 | 1456080 | [C][#C][C][O][C][=Branch1][C][=O][C][=C][S][C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][=C] | c18csc9n1.C6(C)(C)C.C#CC5.C28=O.C34=O.O25.C79.N47.O36 |
O=C(Nc1ccc(O)cc1)C1CC(=O)N(Cc2ccccc2Cl)C1 | 336133 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][=C] | c14ccc(O)cc1.C15CC(=O)N6C1.c17ccccc1Cl.O=C35.N34.C67 |
COc1cccc(C(=O)CSc2nnc(-c3ccncc3)n2C)c1 | 263483 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | c14cccc6c1.c17nnc8n1C.c18ccncc1.C6(=O)C5.CO4.S57 |
O=C(C1CC1)N1CCN(c2cc(-c3ccccc3)ncn2)CC1 | 965350 | [O][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][C][N][Branch2][Ring1][Ring1][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=N][Ring1][N][C][C][Ring2][Ring1][C] | N14CCN5CC1.c15cc7ncn1.c17ccccc1.O=C46.C16CC1 |
O=C(c1ccco1)N1CCC2(CCC(=O)N2Cc2cccnc2)CC1 | 1495583 | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C] | N13CCC2(CCC(=O)N25)CC1.c16cccnc1.c14ccco1.O=C34.C56 |
NCC(=O)c1cc2cc(Br)ccc2s1 | 1754866 | [N][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2] | c13cc2cc(Br)ccc2s1.NCC3=O |
Cc1nnc(COC(=O)c2cc(=O)[nH]c3ccccc23)o1 | 159529 | [C][C][=N][N][=C][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][O][Ring2][Ring1][Ring2] | c16cc(=O)[nH]c2ccccc12.Cc1nnc7o1.C46=O.C57.O45 |
CCCNC(=O)c1cc(C)c(C)c(S(=O)(=O)N(C)C)c1 | 289548 | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][=C] | c15cc(C)c(C)c(S4(=O)=O)c1.CCC3.C25=O.N4(C)C.N23 |
N#CC1(NC(=O)c2cnc(C3CCCO3)s2)CCCCC1 | 1909267 | [N][#C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2][C][C][C][C][C][Ring2][Ring1][Ring1] | N#CC15CCCCC1.c16cnc7s1.C17CCCO1.C46=O.N45 |
CCOC(=O)NCCC(=O)N(C)Cc1ccccc1Br | 415673 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | c18ccccc1Br.C6CC4=O.C23=O.N47C.CC5.O25.N36.C78 |
CC(=O)NCC(=O)Nc1ccc(OCC(F)(F)F)nc1 | 1189251 | [C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][N] | c17ccc5nc1.C4C(F)(F)F.C6C3=O.CC2=O.N26.N37.O45 |
CC(=O)NC1(C(=O)OCc2ncc(-c3ccccc3)o2)CCCCC1 | 536209 | [C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][C][C][C][C][Ring2][Ring1][Branch1] | C178CCCCC1.c19ncc%10o1.c1%10ccccc1.CC5=O.C48=O.N57.O46.C69 |
COC(=O)N1CCC(NC(=O)c2cc(C)c(C)s2)CC1 | 1658782 | [C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1][C][C][Ring1][S] | N14CCC6CC1.c17cc(C)c(C)s1.C34=O.C57=O.CO3.N56 |
CCOC(=O)c1nn(-c2cccc(Cl)c2)cc1C(C)=O | 327891 | [C][C][O][C][=Branch1][C][=O][C][=N][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring1][N][C][Branch1][C][C][=O] | c15nn7cc16.c17cccc(Cl)c1.C35=O.C6(C)=O.CC4.O34 |
Cc1noc(CN2CCN(C(=O)Nc3ccc(F)cc3C#N)CC2)n1 | 1565607 | [C][C][=N][O][C][Branch2][Ring1][S][C][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][#N][C][C][Ring2][Ring1][C][=N][Ring2][Ring1][Branch2] | c17ccc(F)cc1C#N.N16CCN4CC1.Cc1noc8n1.C45=O.C68.N57 |
Nc1ncc(Cl)cc1S(=O)(=O)N1CCOCC1C1CC1 | 1350686 | [N][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | Nc1ncc(Cl)cc1S2(=O)=O.N12CCOCC13.C13CC1 |
COc1ccc(Cl)cc1CN(C)C(=O)Cc1ccc(O)cc1 | 1931269 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | c13ccc(Cl)cc15.c16ccc(O)cc1.C2(=O)C6.N24C.CO3.C45 |
Cc1cc(=O)[nH]c(-c2ccc(NC(=O)C3(c4ccccc4)CC3)cc2)n1 | 942210 | [C][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][=N][Ring2][Ring1][=Branch2] | Cc1cc(=O)[nH]c8n1.c18ccc6cc1.c19ccccc1.C179CC1.C57=O.N56 |
Cc1ccc(SCCC(=O)N2CCNC(=O)C2)cc1C | 434539 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][S][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][C] | Cc1ccc5cc1C.N13CCNC(=O)C1.C4CC3=O.S45 |
Cc1cc(NC(=O)COc2ccc(C(=O)c3ccccc3)cc2)no1 | 1768538 | [C][C][=C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][=N][O][Ring2][Ring1][Branch2] | c16ccc8cc1.Cc1cc7no1.c19ccccc1.C4(=O)C5.C89=O.N47.O56 |
N#Cc1c(SCC(N)=O)nc2c(c1-c1ccco1)CCCC2 | 1859 | [N][#C][C][=C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][N][=C][C][=Branch1][O][=C][Ring1][O][C][=C][C][=C][O][Ring1][Branch1][C][C][C][C][Ring1][N] | N#Cc1c4nc2c(c15)CCCC2.c15ccco1.C3C(N)=O.S34 |
COCCn1c(SCC(=O)N(C)C)nnc1-c1ccco1 | 85885 | [C][O][C][C][N][C][Branch1][N][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][N][=C][Ring1][N][C][=C][C][=C][O][Ring1][Branch1] | n15c6nnc17.c17ccco1.C4C2=O.C3C5.N2(C)C.CO3.S46 |
COc1cc(C)c(NS(=O)(=O)c2cccs2)cc1OC | 149308 | [C][O][C][=C][C][Branch1][C][C][=C][Branch1][S][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][S][O][C] | c13cc(C)c6cc14.S5(=O)(=O)c1cccs1.CO3.N56.O4C |
O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCCC1CO | 997454 | [O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][N][C][C][C][C][Ring1][Branch1][C][O] | c14ccc(Cl)c6c1.N13CCCC15.C6(F)(F)F.O=C23.N24.C5O |
O=C(c1nnn(-c2cccc(F)c2)c1C1CC1)N1CC(O)C1 | 1461514 | [O][=C][Branch2][Ring1][#Branch2][C][N][=N][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Ring1][N][C][C][C][Ring1][Ring1][N][C][C][Branch1][C][O][C][Ring1][Branch1] | c14nnn5c16.c15cccc(F)c1.N13CC(O)C1.O=C34.C16CC1 |
COC(C)C(=O)Nc1cc(C#N)ccc1OC(C)C | 673055 | [C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][C][Branch1][C][C][C] | c16cc(C#N)ccc15.C3(C)C2=O.C4(C)C.CO3.N26.O45 |
COC(=O)Nc1ccc(CC(=O)NCC(F)(F)F)cc1 | 589169 | [C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#C] | c16ccc7cc1.C5C(F)(F)F.C7C4=O.C23=O.CO2.N36.N45 |
N#CCCN(Cc1ccccn1)C(=O)Nc1cccc2ccccc12 | 1076571 | [N][#C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c17cccc2ccccc12.c18ccccn1.N#CCC5.N356.C34=O.C68.N47 |
CCOC(=O)CN(C)C(=O)c1ccc(C(C)(C)C)cc1 | 574688 | [C][C][O][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | c16ccc7cc1.C2(=O)C5.C7(C)(C)C.N35C.C36=O.CC4.O24 |
Cc1cnc(C(=O)N2CCC3(CCN(C)C3=O)CC2)cn1 | 1507159 | [C][C][=C][N][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][O][C][C][N][Branch1][C][C][C][Ring1][=Branch1][=O][C][C][Ring1][N][C][=N][Ring2][Ring1][Ring2] | N14CCC2(CC1)CCN(C)C2=O.Cc1cnc5cn1.C45=O |
CCOc1ccccc1NC(=O)Cc1csc(-n2cccc2)n1 | 592844 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=N][Ring1][#Branch2] | c15ccccc16.c17csc8n1.n18cccc1.C3(=O)C7.CC4.O45.N36 |
O=C1NCC(=O)N(CCc2ccccc2)c2ccccc21 | 452875 | [O][=C][N][C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | O=C1NCC(=O)N(CC3)c2ccccc21.c13ccccc1 |
C#CCN1CCC(C(=O)NCC(C)Oc2ccc(OC)cc2)CC1 | 1237251 | [C][#C][C][N][C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][Ring2][Ring1][Branch1] | N17CCC9CC1.c15ccc6cc1.C8C4C.C#CC7.C39=O.N38.O45.O6C |
Cc1nn(-c2ccc(C(=O)N(C(C)C)C3CCC3)cc2)c(C)c1Cl | 1185415 | [C][C][=N][N][Branch2][Ring1][=C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][C][C][Ring1][Ring2][C][=C][Ring1][S][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1][Cl] | Cc1nn8c(C)c1Cl.c18ccc7cc1.C16CCC1.C47=O.N456.C5(C)C |
NC(=O)c1ccccc1OCC(=O)c1ccc2c(c1)CCO2 | 1560763 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1] | c16ccc2c(c1)CCO2.c15ccccc14.C3C6=O.NC5=O.O34 |
C=CCOC(=O)C(C)NS(=O)(=O)c1cccs1 | 1199070 | [C][=C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | S5(=O)(=O)c1cccs1.C2(=O)C4C.C=CC3.O23.N45 |
CCCS(=O)(=O)N1CCC2OCCC(C(=O)NC)C2C1 | 1494117 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][O][C][C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][C][Ring1][#Branch2][C][Ring1][=C] | N14CCC2OCCC5C2C1.CCCS4(=O)=O.C35=O.N3C |
COCCn1cc(C(=O)N2CCc3ccccc32)ccc1=O | 627963 | [C][O][C][C][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][Ring1][P][=O] | N14CCc2ccccc21.n17cc6ccc1=O.C5C7.C46=O.CO5 |
O=C(Nc1ccc(N2CCOCC2)cn1)c1csc2c1CCCC2 | 1206941 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=N][Ring1][N][C][=C][S][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1] | c16csc2c1CCCC2.c14ccc5cn1.N15CCOCC1.O=C36.N34 |
CN(CCc1ccncc1)C(=O)Cc1coc(-c2cccs2)n1 | 955186 | [C][N][Branch1][O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2] | c16ccncc1.c15coc7n1.c17cccs1.C3(=O)C5.CN34.C4C6 |
CCCOc1cccc(C(=O)N(C)CC(O)C2CC2)c1 | 1303603 | [C][C][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][O][C][C][C][Ring1][Ring1][=C][Ring1][S] | c15cccc7c1.C6C8O.CCC4.C37=O.N36C.C18CC1.O45 |
O=C(c1ccoc1)N1CCCC(Nc2ncnc3c2CCC3)C1 | 875808 | [O][=C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][N][C][C][C][C][Branch1][#C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][C][C][Ring1][Branch1][C][Ring1][S] | c15ncnc2c1CCC2.N14CCCC6C1.c17ccoc1.O=C47.N56 |
CS(=O)(=O)NCCNC(=O)c1ccc(Br)cn1 | 834812 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1] | c16ccc(Br)cn1.CS5(=O)=O.C3C4.C26=O.N35.N24 |
CCCN1C(=O)Cc2ccccc2C1C(=O)NCCC(C)C | 868710 | [C][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C] | N15C(=O)Cc2ccccc2C1C3=O.C4CC(C)C.CCC5.N34 |
CCN1CC(C(=O)NC(C#N)c2ccc(C(C)(C)C)cc2)CC1=O | 902033 | [C][C][N][C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Branch1][=O] | N16CC5CC1=O.c17ccc8cc1.C47C#N.C8(C)(C)C.C35=O.CC6.N34 |
Cn1cc(-c2nc(C(=O)N3CCCC3(C)C)cs2)cn1 | 1152860 | [C][N][C][=C][Branch2][Ring1][=Branch2][C][=N][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][Branch1][C][C][C][=C][S][Ring1][=C][C][=N][Ring2][Ring1][Ring1] | N14CCCC1(C)C.Cn1cc6cn1.c16nc5cs1.C45=O |
O=C(COC(=O)c1ccccc1SC(F)F)C1=NC=CC1 | 516668 | [O][=C][Branch2][Ring1][Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Branch1][C][F][F][C][=N][C][=C][C][Ring1][Branch1] | O=C(C3)C1=NC=CC1.c14ccccc15.S5C(F)F.C24=O.O23 |
COc1cc(C)ccc1NC(=O)c1cc(C)nc2onc(C)c12 | 763982 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][O][N][=C][Branch1][C][C][C][Ring1][O][=Ring1][=Branch1] | c16cc(C)nc2onc(C)c12.c14cc(C)ccc15.C36=O.CO4.N35 |
CC1CN(Cc2ccc(F)c(Cl)c2)C(C)CO1 | 1420046 | [C][C][C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Branch1][C][C][C][O][Ring1][S] | CC1CN3C(C)CO1.c14ccc(F)c(Cl)c1.C34 |
O=S(=O)(Nc1ccc2c(c1)OCCO2)N1CCCCC1 | 401940 | [O][=S][=Branch1][C][=O][Branch2][Ring1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][C][C][C][C][C][Ring1][=Branch1] | O=S(=O)(N3)N1CCCCC1.c13ccc2c(c1)OCCO2 |
O=C(C1CC1)N1CCN(Cc2nc(-c3ccccc3Cl)no2)CC1 | 290679 | [O][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][C][N][Branch2][Ring1][Ring2][C][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][O][Ring1][N][C][C][Ring2][Ring1][Ring1] | N14CCN5CC1.c18ccccc1Cl.c17nc8no1.O=C46.C16CC1.C57 |
O=C(Nc1nnc(C2CC2)s1)C1CCCCC1 | 127903 | [O][=C][Branch1][S][N][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2][C][C][C][C][C][C][Ring1][=Branch1] | c14nnc6s1.C15CCCCC1.O=C35.C16CC1.N34 |
CCN(Cc1ccccc1)C(=O)Cn1cnc2sccc2c1=O | 156899 | [C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=N][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][=O] | n16cnc2sccc2c1=O.c17ccccc1.C3(=O)C6.N345.CC4.C57 |
O=C(Oc1ccccc1)C1CCN(c2cc(F)cc(F)c2)C1=O | 1684105 | [O][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][#C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][=N][=O] | c16cc(F)cc(F)c1.C15CCN6C1=O.c14ccccc1.O=C35.O34 |
O=C1CCc2cc(C(=O)NCc3ccc4c(c3)OCCO4)ccc2N1 | 598385 | [O][=C][C][C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][Ring2][N][Ring2][Ring1][Branch2] | O=C1CCc2cc7ccc2N1.c18ccc2c(c1)OCCO2.C57=O.N56.C68 |
Cc1nc(C)c(C(=O)NCCSc2nnnn2C)s1 | 334366 | [C][C][=N][C][Branch1][C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][S][Ring2][Ring1][C] | Cc1nc(C)c6s1.c17nnnn1C.C36=O.C4C5.N34.S57 |
COC1CCCC1OC(=O)c1coc2ccccc12 | 1053112 | [C][O][C][C][C][C][C][Ring1][Branch1][O][C][=Branch1][C][=O][C][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c16coc2ccccc12.C14CCCC15.C36=O.CO4.O35 |
O=c1cc(CNCC(O)c2ccccn2)[nH]c2ccc(F)cc12 | 1917939 | [O][=C][C][=C][Branch1][S][C][N][C][C][Branch1][C][O][C][=C][C][=C][C][=N][Ring1][=Branch1][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring2][Ring1][=Branch1][Ring1][#Branch1] | O=c1cc5[nH]c2ccc(F)cc12.c16ccccn1.C4C6O.C35.N34 |
CC(NC(=O)c1cccc(S(=O)(=O)NC2CC2)c1)C1CCCO1 | 395180 | [C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][=N][C][C][C][C][O][Ring1][Branch1] | c17cccc(S5(=O)=O)c1.C18CCCO1.CC48.C37=O.C16CC1.N34.N56 |
CC(=O)NCCC(=O)Nc1ccc(C(C)(C)C)cc1 | 123632 | [C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | c15ccc6cc1.C4CC3=O.C6(C)(C)C.CC2=O.N24.N35 |
COCc1ccc(C(=O)N2CCN(c3ccccc3O)CC2)cc1 | 389195 | [C][O][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][=N][C][=C][Ring2][Ring1][Branch1] | c18ccc7cc1.N14CCN6CC1.c16ccccc1O.C47=O.CO5.C58 |
CC(Oc1cccc(Cl)c1Cl)C(=O)C(C#N)c1ccccn1 | 692999 | [C][C][Branch1][=C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=N][Ring1][=Branch1] | CC2C(=O)C4C#N.c13cccc(Cl)c1Cl.c14ccccn1.O23 |
O=C(CCC(F)(F)F)N1CCC(c2nc3c(F)cccc3[nH]2)CC1 | 1457866 | [O][=C][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][N][C][C][C][Branch1][P][C][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][C][Ring1][S] | c15nc2c(F)cccc2[nH]1.O=C4CCC(F)(F)F.N14CCC5CC1 |
CCc1cccc(OCC(=O)Nc2nnc(COC)s2)c1 | 1821565 | [C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][Ring2][C][O][C][S][Ring1][Branch2][=C][Ring2][Ring1][Ring1] | c19cccc6c1.c17nnc8s1.C4C3=O.CC9.O46.N37.C58.O5C |
C=CCNC(=O)C(C)Nc1c(C)nn(-c2ccccc2)c1C | 759949 | [C][=C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][C] | c16c(C)nn7c1C.c17ccccc1.C3(=O)C5C.C=CC4.N34.N56 |
O=C(NCCNc1ncccn1)C1CC(=O)N(C2CCCC2)C1 | 626866 | [O][=C][Branch1][=N][N][C][C][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][O] | C17CC(=O)N8C1.c16ncccn1.C18CCCC1.O=C37.C4C5.N34.N56 |
O=C1CCC(C(=O)NC(c2ccccc2)C2CC2)N1 | 934353 | [O][=C][C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][N][Ring2][Ring1][C] | O=C1CCC5N1.c17ccccc1.C35=O.C467.C16CC1.N34 |
CCOC(=O)CN(C)C(=O)c1ccc(F)cc1Br | 567954 | [C][C][O][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Br] | c16ccc(F)cc1Br.C2(=O)C5.N35C.C36=O.CC4.O24 |
COc1ccc(C(O)CN2CCc3c(nc(C)n3C)C2)cc1 | 453022 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][Branch1][C][O][C][N][C][C][C][=C][Branch1][#Branch2][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][C][Ring1][O][C][=C][Ring2][Ring1][Ring2] | N15CCc2c(nc(C)n2C)C1.c14ccc6cc1.C6(O)C5.CO4 |
Cc1ccccc1-c1c(CO)nnn1-c1ccc2c(c1)OCO2 | 1851962 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][Ring1][C][O][N][=N][N][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c14ccc2c(c1)OCO2.Cc1ccccc15.c15c3nnn14.C3O |
CCCN(CC1CCCCO1)C(=O)c1ccc(-n2ccnn2)cc1 | 1734925 | [C][C][C][N][Branch1][#Branch2][C][C][C][C][C][C][O][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O] | c16ccc8cc1.C17CCCCO1.n18ccnn1.CCC4.N345.C36=O.C57 |
Cc1nc(C(=O)Nc2nonc2C)c(-c2ccccc2)s1 | 524405 | [C][C][=N][C][Branch1][=C][C][=Branch1][C][=O][N][C][=N][O][N][=C][Ring1][Branch1][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring2] | Cc1nc5c6s1.c14nonc1C.c16ccccc1.C35=O.N34 |
CCCCNC(=O)c1ccccc1SCc1c(C)noc1C | 249180 | [C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C] | c15ccccc17.c16c(C)noc1C.CCCC3.C25=O.N23.S47.C46 |
O=C(Cn1nc(-c2ccc(F)cc2)oc1=O)NCc1ccc(F)cc1 | 1603269 | [O][=C][Branch2][Ring1][#Branch1][C][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][Ring1][N][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | n15nc7oc1=O.c17ccc(F)cc1.c16ccc(F)cc1.O=C3C5.N34.C46 |
CCC(CCO)NC(=O)Nc1c(C)cc(C)cc1C | 1567996 | [C][C][C][Branch1][Ring2][C][C][O][N][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C] | c15c(C)cc(C)cc1C.CCC4CCO.C23=O.N24.N35 |
CCCCN(C(=O)c1nc2nccc(C)n2n1)C(C)CC | 991231 | [C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][N][=C][N][=C][C][=C][Branch1][C][C][N][Ring1][#Branch1][N][=Ring1][#Branch2][C][Branch1][C][C][C][C] | c16nc2nccc(C)n2n1.CCCC4.C5(C)CC.N345.C36=O |
N#CC1(C(=O)Nc2cccc(CN3CCOCC3)c2)CCCC1 | 814365 | [N][#C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=N][C][C][C][C][Ring2][Ring1][Branch1] | N#CC17CCCC1.c16cccc8c1.N15CCOCC1.C47=O.N46.C58 |
Cc1nc(N2CCCC2=O)sc1C(=O)Nc1ccc(Cl)cc1 | 188605 | [C][C][N][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][S][C][=Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | Cc1nc6sc15.c14ccc(Cl)cc1.N16CCCC1=O.C35=O.N34 |
CCn1cc(CCNC(=O)c2c(F)cccc2Cl)c2cccnc21 | 868198 | [C][C][N][C][=C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | n16cc7c2cccnc21.c15c(F)cccc1Cl.C7C4.C35=O.CC6.N34 |
Cc1n[nH]c(C(C)C)c1C(=O)NCc1noc(-c2ccsc2)n1 | 1481879 | [C][C][=N][NH1][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=N][O][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][Ring1][#Branch2] | Cc1n[nH]c6c15.c17noc8n1.c18ccsc1.C6(C)C.C35=O.N34.C47 |
CCC(O)CN1CCN(C(=O)c2ccc(S(C)(=O)=O)cc2)CC1 | 955501 | [C][C][C][Branch1][C][O][C][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][C] | c15ccc(S(C)(=O)=O)cc1.N14CCN3CC1.CCC(O)C4.C35=O |
Cc1cccc(C(=O)OCC(=O)NCc2ccccc2)c1O | 77008 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2][O] | Cc1cccc7c1O.c18ccccc1.C5C4=O.C37=O.O35.N46.C68 |
N#Cc1nnn(CCCOc2ccc(Cl)cc2)c1C1CCC1 | 841738 | [N][#C][C][N][=N][N][Branch1][S][C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][S][C][C][C][C][Ring1][Ring2] | N#Cc1nnn5c16.c14ccc(Cl)cc1.C5CC3.C16CCC1.O34 |
Cc1ccc(C(=O)NCCOc2cccc(Cl)c2)o1 | 625768 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][Ring2][Ring1][C] | c15cccc(Cl)c1.Cc1ccc7o1.C37=O.C6C4.N36.O45 |
COc1ccccc1-c1ccc(=O)n(CC(=O)OC(C)C)n1 | 523362 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=Branch1][C][=O][N][Branch1][N][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][N][=Ring1][=C] | c16ccc(=O)n5n1.c14ccccc16.C5C2=O.C3(C)C.CO4.O23 |
CN1C(=O)COc2ccc(C(=O)NC3CCCC3)cc21 | 561682 | [C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][Ring2][Ring1][Ring1] | CN1C(=O)COc2ccc6cc21.C15CCCC1.C46=O.N45 |
CC1CN(CC(=O)Nc2ccnn2C(C)C2CC2)CC(C)O1 | 724541 | [C][C][C][N][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C][C][C][Ring1][Ring1][C][C][Branch1][C][C][O][Ring2][Ring1][Branch1] | CC1CN4CC(C)O1.c15ccnn16.C4C3=O.C67C.C17CC1.N35 |
CC(C)(CNC(=O)c1ccc(-c2cscn2)cc1)N1CCOCC1 | 1293093 | [C][C][Branch1][C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][C][=C][Ring1][O][N][C][C][O][C][C][Ring1][=Branch1] | c16ccc7cc1.N14CCOCC1.CC4(C)C5.c17cscn1.C36=O.N35 |
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