SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COc1cc(OC)cc(C(=O)Nc2cccc3ncccc23)c1 | 36120 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | c17cccc2ncccc12.c15cc6cc8c1.C48=O.CO5.O6C.N47 |
Cc1ccc(C)c(S(=O)(=O)C(C)c2nnnn2-c2ccccc2)c1 | 1192022 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1] | Cc1ccc(C)c(S(=O)(=O)C3C)c1.c13nnnn14.c14ccccc1 |
CNC(=O)c1ccc(CNC(=O)Nc2nc(C3CC3)cs2)cc1 | 585973 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][S][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1] | c19ccc%10cc1.c18nc%11cs1.C49=O.C56=O.C1%11CC1.CN4.C7%10.N57.N68 |
CS(=O)(=O)c1ccc(-c2noc(CCc3ccco3)n2)cc1 | 1207391 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=N][O][C][Branch1][#Branch2][C][C][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][N][C][=C][Ring2][Ring1][C] | CS(=O)(=O)c1ccc6cc1.c16noc4n1.c15ccco1.C4C5 |
O=S(=O)(NC1CC2CCC1C2)c1ccccc1 | 1764166 | [O][=S][=Branch1][C][=O][Branch1][=N][N][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=S3(=O)c1ccccc1.C14CC2CCC1C2.N34 |
CCc1cccc(OCc2ncc(CC#N)s2)c1 | 1242177 | [C][C][C][=C][C][=C][C][Branch1][#C][O][C][C][=N][C][=C][Branch1][Ring2][C][C][#N][S][Ring1][Branch2][=C][Ring1][S] | c17cccc4c1.c15ncc6s1.C6C#N.CC7.O34.C35 |
COc1ccc(NC(=O)C(C)c2c(C)n[nH]c2C)cc1Cl | 280975 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][C][=C][Ring2][Ring1][C][Cl] | c14ccc5cc1Cl.c16c(C)n[nH]c1C.C3(=O)C6C.CO4.N35 |
COCC(C)Nc1ncnc(Nc2cccc(C)c2)c1N | 543375 | [C][O][C][C][Branch1][C][C][N][C][=N][C][=N][C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=C][Ring1][=C][N] | c15ncnc6c1N.c17cccc(C)c1.C3C4C.CO3.N45.N67 |
CN(C(=O)CCOCc1ccccc1)c1ccc(F)c(F)c1 | 1570639 | [C][N][Branch1][P][C][=Branch1][C][=O][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c15ccc(F)c(F)c1.c16ccccc1.C2(=O)CC3.CN25.O34.C46 |
CCOc1ccc(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)nn1 | 835798 | [C][C][O][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][N][=N][Ring2][Ring1][Ring2] | c16ccc(F)c8c1.c15ccc7nn1.C8(F)(F)F.C37=O.CC4.O45.N36 |
COc1ccc(-c2ccc(SCC(N)=O)cc2)c(OC)c1OC | 1506621 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][C][=C][Ring1][O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][O][C] | c13ccc8c4c15.c18ccc7cc1.C6C(N)=O.CO3.S67.O4C.O5C |
O=C(NC1CC1)c1cc(-c2cccnc2)ccc1F | 1098517 | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][F] | c15cc6ccc1F.c16cccnc1.O=C35.C14CC1.N34 |
O=C(Nc1ccccc1-c1ccncc1)c1ccnc(OC2CCC2)c1 | 1376662 | [O][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O] | c16ccccc18.c17ccnc4c1.c18ccncc1.C15CCC1.O=C37.N36.O45 |
O=C(Nc1ccc(F)c(F)c1F)C1CN(C(=O)c2cnccn2)C1 | 963587 | [O][=C][Branch1][P][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Ring1][N] | c15ccc(F)c(F)c1F.c16cnccn1.C17CN4C1.O=C37.C46=O.N35 |
CCN(c1ccccc1)S(=O)(=O)CCOc1ccccc1 | 965733 | [C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccccc1.S5(=O)(=O)CC2.c13ccccc1.N456.CC4.O23 |
CCc1nc2cc3c(cc2n1Cc1ccccc1C#N)OCCO3 | 422391 | [C][C][C][=N][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][O][C][C][O][Ring2][Ring1][C] | c15nc2cc3c(cc2n14)OCCO3.c16ccccc1C#N.CC5.C46 |
CCc1ccccc1CNC(=O)c1ccc(S(=O)(=O)NC)cc1 | 1146063 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][Ring1][O] | c15ccc(S4(=O)=O)cc1.c16ccccc17.C25=O.CC6.C37.N23.N4C |
COc1c(C)cnc(COc2cccc(-n3cncn3)c2)c1C | 1213712 | [C][O][C][=C][Branch1][C][C][C][=N][C][Branch2][Ring1][Ring2][C][O][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][=C][Ring1][O][=C][Ring2][Ring1][Ring2][C] | c15c(C)cnc7c1C.c16cccc8c1.n18cncn1.CO5.C47.O46 |
CC(Oc1ccccc1Cl)c1nnc(SCC(N)=O)n1C | 139378 | [C][C][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=N][N][=C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][N][Ring1][#Branch2][C] | c13ccccc1Cl.c15nnc6n1C.C4C(N)=O.CC25.O23.S46 |
COC(=O)Cn1c(C)cc(=O)c2cc(Cl)ccc21 | 1632722 | [C][O][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][=N] | n14c(C)cc(=O)c2cc(Cl)ccc21.C3(=O)C4.CO3 |
CCOC(=O)CN(C)C(=O)COc1ccccc1O | 574788 | [C][C][O][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | c16ccccc1O.C2(=O)C7.C3(=O)C5.N37C.CC4.O24.O56 |
CCc1nc(C(C)NC(=O)c2cn(C)nc2C(C)(C)C)cs1 | 1427919 | [C][C][C][=N][C][Branch2][Ring1][N][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][=C][S][Ring2][Ring1][Ring2] | c15cn(C)nc18.c16nc7cs1.C8(C)(C)C.C47C.C35=O.CC6.N34 |
COCC(=O)N1CCNC(=O)C1c1ccc(C(F)(F)F)cc1 | 1320956 | [C][O][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | N12CCNC(=O)C15.c15ccc4cc1.C3C2=O.C4(F)(F)F.CO3 |
N#Cc1cccc(NC(=O)CCn2ncc3ccc(Cl)cc32)c1 | 1509203 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][N][N][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#Branch2][=C][Ring2][Ring1][Branch1] | n16ncc2ccc(Cl)cc21.N#Cc1cccc5c1.C4(=O)CC6.N45 |
CC(=O)N(C)CC(=O)NC1(c2ccc(Cl)cc2)CCC1 | 665901 | [C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][Ring1][O] | c17ccc(Cl)cc1.C167CCC1.C5C4=O.CC3=O.N35C.N46 |
CC1CN(Cc2ccc(Cl)c(F)c2)C(C)CO1 | 1742426 | [C][C][C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][C][C][O][Ring1][S] | CC1CN3C(C)CO1.c14ccc(Cl)c(F)c1.C34 |
COC(=O)c1cc(-c2cc(OC)c(Cl)cc2OC)on1 | 1258558 | [C][O][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][Cl][C][=C][Ring1][=Branch2][O][C][O][N][=Ring1][S] | c17cc4c(Cl)cc15.c16cc7on1.C36=O.CO3.O4C.O5C |
Nc1cc(N)nc(SCC(=O)c2ccc(Cl)cc2Cl)n1 | 131524 | [N][C][=C][C][Branch1][C][N][=N][C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=N][Ring2][Ring1][Ring1] | Nc1cc(N)nc5n1.c14ccc(Cl)cc1Cl.C3C4=O.S35 |
CS(=O)(=O)N1CCC(NC(=O)C2CC2c2ccc(F)cc2)CC1 | 1826645 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1] | N14CCC5CC1.c17ccc(F)cc1.CS4(=O)=O.C16CC17.C36=O.N35 |
CCN(CC(C)C#N)C(=O)CN1CCOC(C(N)=O)C1 | 724452 | [C][C][N][Branch1][Branch2][C][C][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][N][C][C][O][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2] | N15CCOC6C1.C4C(C)C#N.C2(=O)C5.N234.C6(N)=O.CC3 |
COc1cc(N)c(C(=O)N2CCC(O)C2)cc1OC | 833225 | [C][O][C][=C][C][Branch1][C][N][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][Ring1][=Branch1][C][=C][Ring1][#C][O][C] | c14cc(N)c6cc15.N13CCC(O)C1.C36=O.CO4.O5C |
Cc1ccn(-c2ccnc(N3CC=C(c4ccccc4)CC3)n2)n1 | 785641 | [C][C][C][=C][N][Branch2][Ring1][#C][C][=C][C][=N][C][Branch2][Ring1][Ring1][N][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=N][Ring2][Ring1][C][N][=Ring2][Ring1][#Branch1] | N15CC=C(c2ccccc2)CC1.c16ccnc5n1.Cc1ccn6n1 |
Cc1cc(C(=O)NC(C#N)c2ccc(Cl)c(Cl)c2)n(C)n1 | 924416 | [C][C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][Branch1][C][C][N][=Ring2][Ring1][Ring2] | c16ccc(Cl)c(Cl)c1.Cc1cc5n(C)n1.C46C#N.C35=O.N34 |
Cc1cc(C(=O)Nc2cc(Cl)ccc2C)c(C)o1 | 155675 | [C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=C][Branch1][C][C][O][Ring1][P] | c14cc(Cl)ccc1C.Cc1cc5c(C)o1.C35=O.N34 |
Cc1ccc(C(=O)NC2CCN(c3ncccn3)CC2)s1 | 477222 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][S][Ring2][Ring1][Ring2] | C16CCN5CC1.Cc1ccc7s1.c15ncccn1.C47=O.N46 |
CC(Sc1ccccc1)C(=O)C(C#N)c1nnc2n1CCCCC2 | 1877303 | [C][C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1] | c14nnc2n1CCCCC2.CC3C(=O)C4C#N.c15ccccc1.S35 |
CC(C)Cn1ncc2cc(C(=O)NC(C)CCO)cnc21 | 1465394 | [C][C][Branch1][C][C][C][N][N][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][O][=C][N][=C][Ring1][=C][Ring1][P] | n16ncc2cc5cnc21.C4(C)CCO.CC(C)C6.C35=O.N34 |
NC(=O)c1ccc(COc2ccccc2OCC(F)(F)F)cc1 | 905241 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][Ring2] | c17ccc8cc1.c15ccccc16.C4C(F)(F)F.NC7=O.C38.O35.O46 |
CN(CCC#N)C(=O)Cc1ccc(-c2ccccc2)cc1 | 826855 | [C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N] | c15ccc6cc1.c16ccccc1.C4CC#N.C3(=O)C5.CN34 |
CCS(=O)(=O)c1ccc(Cl)c(C(=O)NC(C(N)=O)C(C)C)c1 | 907782 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][C][C][=C][Ring1][P] | CCS(=O)(=O)c1ccc(Cl)c4c1.C3(C(N)=O)C(C)C.C24=O.N23 |
O=C(CCC(=O)c1ccc2c(c1)OCCO2)Nc1cccnc1 | 123305 | [O][=C][Branch2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][C][=C][C][=C][N][=C][Ring1][=Branch1] | c15ccc2c(c1)OCCO2.O=C3CCC5=O.c14cccnc1.N34 |
O=C(NCCc1ccn(-c2ccccc2)n1)c1c(F)cccc1F | 942469 | [O][=C][Branch2][Ring1][Branch1][N][C][C][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | c15c(F)cccc1F.c16ccn7n1.c17ccccc1.O=C35.C4C6.N34 |
COC(=O)C1(C)CCN(S(=O)(=O)c2ccc(C)cc2)C1=O | 1082811 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][S][=O] | C14(C)CCN(S(=O)(=O)c2ccc(C)cc2)C1=O.C34=O.CO3 |
CN(Cc1ccccc1)C(=O)NCCC(=O)n1ncc(C#N)c1N | 1685351 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N] | C5CC(=O)n1ncc(C#N)c1N.c16ccccc1.CN24.C23=O.C46.N35 |
CC(=O)c1cccc(S(=O)(=O)NCCCn2ncccc2=O)c1 | 506475 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][N][=C][C][=C][C][Ring1][=Branch1][=O][=C][Ring2][Ring1][Ring2] | c15cccc(S4(=O)=O)c1.n16ncccc1=O.C3CC6.CC5=O.N34 |
O=C(Nc1cccc(-c2noc(C3CCC3)n2)c1)c1cccs1 | 862876 | [O][=C][Branch2][Ring1][O][N][C][=C][C][=C][C][Branch1][S][C][=N][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=N][Ring1][=Branch2][=C][Ring1][#C][C][=C][C][=C][S][Ring1][Branch1] | c15cccc8c1.c18noc7n1.c16cccs1.C17CCC1.O=C46.N45 |
CC(CCc1ccccc1)NC(=O)CSc1nncs1 | 151831 | [C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][S][Ring1][Branch1] | c15ccccc1.CC3CC5.c16nncs1.C2(=O)C4.N23.S46 |
CC(C)CN(C(=O)c1ccc(O)c(Cl)c1)C(C)C | 573090 | [C][C][Branch1][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Branch1][C][C][C] | c15ccc(O)c(Cl)c1.CC(C)C3.N234.C25=O.C4(C)C |
COc1ccc(OC)c(COC(=O)C=C(C)C)c1 | 831579 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][=N][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Ring1][S] | c14ccc5c7c1.C2(=O)C=6.C=6(C)C.CO4.O5C.C37.O23 |
O=C(Nc1nc(C2CC2)cs1)NC1(CO)Cc2ccccc2C1 | 1103225 | [O][=C][Branch1][S][N][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][S][Ring1][Branch2][N][C][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O] | C157Cc2ccccc2C1.c16nc8cs1.O=C34.C18CC1.N36.N45.C7O |
CC1CN(C(=O)c2cccc3c2OC(C)C3C)CC1N1CCOCC1 | 1105774 | [C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][C][Ring1][=Branch1][C][C][C][Ring2][Ring1][C][N][C][C][O][C][C][Ring1][=Branch1] | c16cccc2c1OC(C)C2C.CC1CN4CC15.N15CCOCC1.C46=O |
O=C(c1ccoc1)N1CCOCC2(CCC(Cn3cncn3)O2)C1 | 1750681 | [O][=C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][N][C][C][O][C][C][Branch1][P][C][C][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][O][Ring1][O][C][Ring1][P] | N14CCOCC2(CCC7O2)C1.c15ccoc1.n16cncn1.O=C45.C67 |
Cc1cccc(CN(C(=O)c2ccccc2F)C2CC2)c1 | 498369 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Ring2] | Cc1cccc7c1.c16ccccc1F.N345.C36=O.C15CC1.C47 |
CCN(Cc1ccccc1)C(=O)C1CN(C(=O)c2cccs2)C1 | 963646 | [C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][O] | c19ccccc1.C18CN4C1.c17cccs1.N356.C38=O.C47=O.CC5.C69 |
Cc1sc(NC(=O)c2ccc(F)c(F)c2)c(C#N)c1C | 1625056 | [C][C][S][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=C][Branch1][Ring1][C][#N][C][=Ring2][Ring1][C][C] | Cc1sc4c(C#N)c1C.c15ccc(F)c(F)c1.C35=O.N34 |
CN(C)C(=O)c1c(OC2CC2)ccnc1C(F)(F)F | 1475216 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][O][C][C][C][Ring1][Ring1][C][=C][N][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F] | c16c5ccnc17.C7(F)(F)F.CN3C.C36=O.C14CC1.O45 |
O=C(CSc1nccc(=O)[nH]1)Nc1cccc(Br)c1 | 298245 | [O][=C][Branch1][=C][C][S][C][=N][C][=C][C][=Branch1][C][=O][NH1][Ring1][#Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c15nccc(=O)[nH]1.c14cccc(Br)c1.O=C2C3.S35.N24 |
Cc1nc(COc2cccc3cccnc23)sc1CCO | 557835 | [C][C][N][=C][Branch1][P][C][O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][S][C][=Ring1][P][C][C][O] | c15cccc2cccnc12.Cc1nc6sc17.C7CO.C46.O45 |
CCn1cc(C(=O)N2CCC(CCc3ccccc3)CC2)cn1 | 1073991 | [C][C][N][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][C][=N][Ring2][Ring1][Branch1] | N14CCC7CC1.n16cc5cn1.c18ccccc1.C45=O.C7C8.CC6 |
COc1ccc(C(=O)N(C)Cc2c(C)nc3sc(C)cn23)c(C)c1 | 1346381 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Branch1][C][C][N][=C][S][C][Branch1][C][C][=C][N][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | c18c(C)nc2sc(C)cn12.c15ccc7c(C)c1.C47=O.N46C.CO5.C68 |
CC(=O)NCc1ccc(C(O)c2ccc(F)cc2)cc1 | 801034 | [C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][S][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][#C] | c15ccc6cc1.c17ccc(F)cc1.CC3=O.C67O.N34.C45 |
O=C(Nc1ccc(C(F)(F)F)cc1)C1(n2cnnn2)CCCCC1 | 476381 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][C][C][C][C][Ring1][O] | c14ccc6cc1.C157CCCCC1.n17cnnn1.C6(F)(F)F.O=C35.N34 |
CCOC(=O)N1CCCC(C(=O)Nc2cccc3ccc(C)nc23)C1 | 1870824 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][O][Ring1][#Branch1][C][Ring2][Ring1][Ring2] | c18cccc2ccc(C)nc12.N15CCCC9C1.C45=O.C69=O.CC7.O47.N68 |
Cc1c(-c2ccncc2)n[nH]c1NC(=O)CNC(=O)CC(C)(C)C | 805188 | [C][C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][NH1][C][=Ring1][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C] | Cc1c7n[nH]c16.C4(=O)CC(C)(C)C.c17ccncc1.C3(=O)C5.N36.N45 |
CCN(CC(C)C#N)C(=O)c1cccc(OCC(N)=O)c1 | 1572029 | [C][C][N][Branch1][Branch2][C][C][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][N][=O][=C][Ring1][O] | c17cccc4c1.C6C(C)C#N.C3C(N)=O.N256.C27=O.CC5.O34 |
O=C(Cc1ccc(NC(=O)c2cc3ccccc3[nH]2)cc1)NC1CC1 | 699279 | [O][=C][Branch2][Ring1][S][C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring2][Ring1][C][N][C][C][C][Ring1][Ring1] | c18cc2ccccc2[nH]1.c19ccc6cc1.O=C4C9.C58=O.C17CC1.N56.N47 |
COCCn1ccc(NCc2cnc(C)n2-c2ccccc2)n1 | 1905935 | [C][O][C][C][N][C][=C][C][Branch2][Ring1][Branch1][N][C][C][=C][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1] | c17cnc(C)n18.n16ccc5n1.c18ccccc1.C3C6.CO3.N45.C47 |
COCCNC(=O)Cn1nc2c3ccccc3nc(C)n2c1=O | 222868 | [C][O][C][C][N][C][=Branch1][C][=O][C][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][C][N][Ring1][O][C][Ring1][=C][=O] | n17nc2c3ccccc3nc(C)n2c1=O.C4(=O)C7.C5C6.CO5.N46 |
COC(=O)C1CCC(NC(=O)c2c(C)cc(C)cc2C)CC1 | 1391722 | [C][O][C][=Branch1][C][=O][C][C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][C][C][Ring2][Ring1][C] | c17c(C)cc(C)cc1C.C16CCC5CC1.C36=O.C47=O.CO3.N45 |
CCn1c(=O)c2ccn(CC(=O)Nc3ccccc3)c2n(CC)c1=O | 865919 | [C][C][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][#C][N][Branch1][Ring1][C][C][C][Ring2][Ring1][=Branch1][=O] | n16c(=O)c2ccn7c2n8c1=O.c15ccccc1.C7C4=O.CC6.N45.C8C |
Cc1cc(-c2nnc(NC(=O)C(C)(C)C)o2)n(C)n1 | 254734 | [C][C][C][=C][Branch2][Ring1][#Branch1][C][=N][N][=C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][N][N][Branch1][C][C][N][=Ring2][Ring1][C] | Cc1cc5n(C)n1.c15nnc4o1.C3(=O)C(C)(C)C.N34 |
O=C(CCC(=O)c1ccccc1)Nc1ccc(F)cc1F | 130066 | [O][=C][Branch1][#C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c13ccc(F)cc1F.O=C2CCC4=O.c14ccccc1.N23 |
CC(=O)c1cc(C(=O)Nc2c(C)cnn2C(C)C2CC2)c(=O)[nH]c1C | 1669037 | [C][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=N][N][Ring1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][NH1][C][=Ring2][Ring1][Branch1][C] | c15cc6c(=O)[nH]c1C.c14c(C)cnn17.CC5=O.C36=O.C78C.C18CC1.N34 |
CCOc1cccc(CC(=O)NCc2csc(=O)[nH]2)c1 | 1333475 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][C][=C][S][C][=Branch1][C][=O][NH1][Ring1][=Branch1][=C][Ring1][P] | c15cccc8c1.c17csc(=O)[nH]1.C8C3=O.CC4.O45.N36.C67 |
COc1ccc(NC(=O)CCCNC(=O)c2cccs2)cc1C | 767153 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2][C] | c15ccc7cc1C.C3(=O)CCC6.c18cccs1.C48=O.CO5.N37.N46 |
O=C(NCCn1ncc2c(N3CCCCC3)ncnc21)C1CCCC1 | 214907 | [O][=C][Branch2][Ring1][O][N][C][C][N][N][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][N][=C][N][=C][Ring1][N][Ring1][#C][C][C][C][C][C][Ring1][Branch1] | n18ncc2c6ncnc21.N16CCCCC1.C17CCCC1.O=C47.C5C8.N45 |
Cc1cc(C(=O)OC(C)c2ccc3c(c2)OCO3)[nH]n1 | 670895 | [C][C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][NH1][N][=Ring2][Ring1][Ring1] | c17ccc2c(c1)OCO2.Cc1cc6[nH]n1.C46=O.C57C.O45 |
CC(C)c1ccnc(N2CCN(Cc3ccco3)C(CCO)C2)n1 | 1455153 | [C][C][Branch1][C][C][C][=C][C][=N][C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][Ring2][C][C][O][C][Ring1][#C][=N][Ring2][Ring1][Branch1] | N15CCN4C6C1.c17ccnc5n1.c18ccco1.CC7C.C6CO.C48 |
CC(c1nc(-c2cccs2)no1)N1CCn2c(nnc2C2CC2)C1 | 991838 | [C][C][Branch1][P][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2][N][C][C][N][C][=Branch1][O][=N][N][=C][Ring1][Branch1][C][C][C][Ring1][Ring1][C][Ring1][N] | N13CCn2c6nnc2C1.c14nc5no1.c15cccs1.CC34.C16CC1 |
CCCCC(=O)NCc1cn(-c2ccccc2)nn1 | 1302119 | [C][C][C][C][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O] | CCCCC3=O.c15cn6nn1.c16ccccc1.N34.C45 |
CN(Cc1cccc(F)c1)S(=O)(=O)N1CCOCC1 | 1826905 | [C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | CN2S(=O)(=O)N1CCOCC1.c13cccc(F)c1.C23 |
O=C(Cn1nc2ccccn2c1=O)Nc1ccc2ccccc2c1 | 406246 | [O][=C][Branch1][S][C][N][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][Ring1][=Branch2][=O][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | n15nc2ccccn2c1=O.c14ccc2ccccc2c1.O=C3C5.N34 |
Cn1cnc2cc(OC(=O)CSc3c[nH]c4ccccc34)ccc21 | 1866947 | [C][N][C][=N][C][=C][C][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][S][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring2][Ring2][Ring1][#Branch1] | Cn1cnc2cc6ccc21.c18c[nH]c2ccccc12.C5(=O)C7.O56.S78 |
CCC(C)n1ncc(C(=O)Nn2cnc3ccccc32)c1C1CC1 | 1339314 | [C][C][C][Branch1][C][C][N][N][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][Ring1][P][C][C][C][Ring1][Ring1] | C4(=O)Nn1cnc2ccccc21.n15ncc4c16.CCC5C.C16CC1 |
CN(Cc1ncnn1C)C(=O)NC1CCSc2c(F)cccc21 | 1056539 | [C][N][Branch1][#Branch2][C][C][=N][C][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C][S][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring1][O] | N4C1CCSc2c(F)cccc21.c16ncnn1C.CN35.C34=O.C56 |
Cc1ccc(O)c(-c2cc(C(=O)Nc3c(C)cccc3C)[nH]n2)c1 | 112873 | [C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][N][C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][NH1][N][=Ring1][S][=C][Ring2][Ring1][#Branch1] | Cc1ccc(O)c7c1.c15c(C)cccc1C.c17cc6[nH]n1.C46=O.N45 |
CC(C)(C)OC(=O)N1CCCCC1C(=O)Nc1cccc2cn[nH]c12 | 907577 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1] | c17cccc2cn[nH]c12.N14CCCCC18.CC6(C)C.C34=O.C58=O.O36.N57 |
CCOCc1cccc(CNC(=O)C(C)NC(N)=O)c1 | 680787 | [C][C][O][C][C][=C][C][=C][C][Branch1][P][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][Branch1][C][N][=O][=C][Ring1][S] | c18cccc9c1.C2(=O)C7C.C3(N)=O.CC4.O45.C58.C69.N26.N37 |
CC(=O)C(NC(=O)CSc1cccc(Br)c1)C(C)C | 757042 | [C][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][Branch1][C][C][C] | CC(=O)C3C(C)C.c15cccc(Br)c1.C2(=O)C4.N23.S45 |
c1ccc(N2CCN(c3cnnc4ccccc34)CC2)cc1 | 549330 | [C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][C][N][Branch1][#C][C][=C][N][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | c16cnnc2ccccc12.N15CCN6CC1.c1ccc5cc1 |
O=C(CCn1c(-c2cccnc2)cc2cccnc21)NC1CC1 | 227170 | [O][=C][Branch2][Ring1][#Branch2][C][C][N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#C][N][C][C][C][Ring1][Ring1] | n15c6cc2cccnc21.c16cccnc1.O=C3CC5.C14CC1.N34 |
CC(C)c1cc(C(=O)NCc2nncn2C(C)C)n[nH]1 | 995334 | [C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=N][N][=C][N][Ring1][Branch1][C][Branch1][C][C][C][=N][NH1][Ring1][P] | c17cc5n[nH]1.c18nncn16.CC7C.C35=O.C6(C)C.N34.C48 |
C=CCNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C | 172265 | [C][=C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][C] | c16cc(S5(=O)=O)ccc1C.N15CCCCC1.C=CC4.C36=O.N34 |
CCCCS(=O)(=O)NCC(=O)Nc1ccc(F)cc1C | 1374611 | [C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C] | c15ccc(F)cc1C.CCCCS4(=O)=O.C3C2=O.N34.N25 |
CCc1ccc(C(C#N)CC(=O)NCc2ccccn2)cc1 | 789232 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][Branch1][Ring1][C][#N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | c16ccc7cc1.C7(C#N)CC3=O.c15ccccn1.CC6.N34.C45 |
O=C(Nc1nc(-c2cccc(F)c2)cs1)C1CCOCC1 | 527588 | [O][=C][Branch2][Ring1][=Branch1][N][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][S][Ring1][N][C][C][C][O][C][C][Ring1][=Branch1] | c16cccc(F)c1.c14nc6cs1.C15CCOCC1.O=C35.N34 |
O=C1CN(c2nccc(CCC(F)(F)F)n2)CCN1C1CCCC1 | 979880 | [O][=C][C][N][Branch2][Ring1][Branch1][C][=N][C][=C][C][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][N][C][C][N][Ring2][Ring1][C][C][C][C][C][C][Ring1][Branch1] | O=C1CN3CCN15.c13nccc4n1.C4CC(F)(F)F.C15CCCC1 |
COc1ccc(C(N)=O)cc1NC(=O)N(C)CC1CC1 | 1654803 | [C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][Ring1][Ring1] | c14ccc7cc16.C7(N)=O.C23=O.N35C.C18CC1.CO4.N26.C58 |
Cc1cc(C(=O)NC2CCSc3ccc(F)cc32)[nH]n1 | 682929 | [C][C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O][NH1][N][=Ring2][Ring1][Ring1] | N4C1CCSc2ccc(F)cc21.Cc1cc5[nH]n1.C45=O |
O=C(NCCCO)c1ccc(=O)n(-c2ccccc2)n1 | 1552998 | [O][=C][Branch1][=Branch1][N][C][C][C][O][C][C][=C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][=N] | c15ccc(=O)n6n1.c16ccccc1.C4CCO.O=C35.N34 |
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