SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1c(CC(=O)NCc2cccnc2)c(=O)oc2c(C)c(O)ccc12 | 83563 | [C][C][=C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][=C][Ring2][Ring1][Branch2][Ring1][Branch2] | Cc1c5c(=O)oc2c(C)c(O)ccc12.c16cccnc1.C5C3=O.N34.C46 |
COc1ccc(-c2cn3nc(C(F)(F)F)sc3n2)cc1 | 451987 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][S][C][Ring1][=Branch2][=N][Ring1][N][C][=C][Ring2][Ring1][C] | c16cn2nc5sc2n1.c14ccc6cc1.C5(F)(F)F.CO4 |
CC1CCCCC1NC(=O)COC(=O)CSc1ccccc1 | 78271 | [C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC1CCCCC16.c17ccccc1.C3(=O)C4.C2(=O)C5.N36.O24.S57 |
N#Cc1cc(C(=O)c2ccccc2O)cn(-c2ccccn2)c1=O | 70632 | [N][#C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=O] | N#Cc1cc3cn5c1=O.c14ccccc1O.c15ccccn1.C34=O |
CCCc1noc(Cn2ccnc2-c2ccccn2)n1 | 982534 | [C][C][C][C][=N][O][C][Branch1][P][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][P] | c14noc5n1.n13ccnc16.c16ccccn1.CCC4.C35 |
O=C(c1ccoc1)N1CCC(C(=O)N2CCOCC2C2CC2)CC1 | 1736818 | [O][=C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][N][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][P] | N13CCC5CC1.N14CCOCC17.c16ccoc1.O=C36.C45=O.C17CC1 |
Cn1ccc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 | 299674 | [C][N][C][=C][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C][=N][Ring2][Ring1][=Branch1] | c15cc6cc7c1.Cn1ccc4n1.C6(F)(F)F.C7(F)(F)F.C35=O.N34 |
CCOC(=O)COC(=O)c1oc2ccc(OC)cc2c1C | 928272 | [C][C][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Ring1][O][C] | c18oc2ccc7cc2c1C.C3(=O)C6.C48=O.CC5.O35.O46.O7C |
COCCCn1c(-c2ccc(C)c(C)c2)ccc(N)c1=O | 1246048 | [C][O][C][C][C][N][C][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][=C][C][=C][Branch1][C][N][C][Ring1][#C][=O] | n14c5ccc(N)c1=O.c15ccc(C)c(C)c1.C3CC4.CO3 |
CN(Cc1cnn(-c2ccccc2)c1)C(=O)C1CC=CCC1 | 731771 | [C][N][Branch2][Ring1][Ring1][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][=Branch1] | c16cnn7c1.c17ccccc1.C15CC=CCC1.CN34.C35=O.C46 |
CC1CC1C(NC(=O)NCc1ncn(C)n1)c1ccc(Cl)cc1 | 1448583 | [C][C][C][C][Ring1][Ring1][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c18ccc(Cl)cc1.c16ncn(C)n1.CC1CC17.C478.C23=O.N24.N35.C56 |
CCN(CC)S(=O)(=O)CC(=O)N1CCCC(c2nc(C)no2)C1 | 996417 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][O][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][Ring1][N] | S6(=O)(=O)CC3=O.N13CCCC7C1.c17nc(C)no1.N456.CC4.C5C |
CCc1ccccc1N1CC(C(=O)NCc2cccnc2)CC1=O | 212381 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][#C][=O] | c16ccccc18.N18CC5CC1=O.c17cccnc1.C35=O.CC6.N34.C47 |
CSc1ccccc1NCc1nnc(C(C)(C)C)o1 | 1288354 | [C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][=Branch2] | c16ccccc13.c14nnc5o1.C5(C)(C)C.CS6.N23.C24 |
Cc1ccc(C(=O)NCC(=O)Nc2cccc(C(F)(F)F)c2)o1 | 1595632 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][O][Ring2][Ring1][=Branch1] | c16cccc8c1.Cc1ccc7o1.C5C4=O.C8(F)(F)F.C37=O.N35.N46 |
Cc1ccc(C(=O)CSc2cc(N3CCCC3)ncn2)cc1 | 511498 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][S][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][=N][Ring1][O][C][=C][Ring2][Ring1][Branch1] | Cc1ccc6cc1.c17cc5ncn1.N15CCCC1.C6(=O)C4.S47 |
COc1ccc(C(=O)N(C)CC(O)C2CC2)cc1OC(F)F | 1303848 | [C][O][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][=C][Ring1][S][O][C][Branch1][C][F][F] | c14ccc7cc15.C6C8O.O5C(F)F.C37=O.N36C.C18CC1.CO4 |
COCc1cccc(S(=O)(=O)Nc2ccc3ccn(C)c3c2)c1 | 1872551 | [C][O][C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][N][Branch1][C][C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2] | c17cccc(S5(=O)=O)c1.c16ccc2ccn(C)c2c1.CO4.C47.N56 |
Cc1c[nH]c(C(=O)Nc2ccccc2OCCCc2ccccc2)n1 | 754910 | [C][C][=C][NH1][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Branch2] | c16ccccc15.Cc1c[nH]c7n1.c18ccccc1.C4CC8.C37=O.N36.O45 |
CCCNC(=O)NCCC1CN(c2cnn(C)c(=O)c2)CCO1 | 1888224 | [C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][#C][C][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][C][C][O][Ring1][=C] | c17cnn(C)c(=O)c1.C18CN7CCO1.CCC5.C34=O.C6C8.N35.N46 |
O=C(NCCc1nnc2n1CCC2)NC(c1ccc(F)cc1)C1CC1 | 1291532 | [O][=C][Branch1][S][N][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1] | c17nnc2n1CCC2.c19ccc(F)cc1.O=C34.C5C7.C689.C18CC1.N35.N46 |
Cc1ccc2ncc(C(=O)NCc3noc(C(C)(C)C)n3)n2c1 | 1395165 | [C][C][C][=C][C][=N][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=N][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][=Branch2][N][Ring2][Ring1][C][C][=Ring2][Ring1][=Branch1] | Cc1ccc2ncc6n2c1.c17noc8n1.C8(C)(C)C.C46=O.N45.C57 |
Cc1ccn(CC(=O)NCc2cccc(Cl)c2)n1 | 1537315 | [C][C][C][=C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][=Ring1][P] | c16cccc(Cl)c1.Cc1ccn5n1.C5C3=O.N34.C46 |
NC(=O)CN(C(=O)c1ccn(-c2ccccc2)n1)C1CCCC1 | 984197 | [N][C][=Branch1][C][=O][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][C][C][C][C][C][Ring1][Branch1] | c16ccn7n1.c17ccccc1.C15CCCC1.NC(=O)C4.N345.C36=O |
CC(=O)N1CCc2cc(S(=O)(=O)NCCCCO)ccc21 | 313801 | [C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][O][=C][C][=C][Ring1][#C][Ring2][Ring1][C] | N13CCc2cc(S5(=O)=O)ccc21.C4CCCO.CC3=O.N45 |
COc1ncccc1C(=O)N1CCN(Cc2cc(C)no2)CC1 | 529892 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][C][Ring1][=N] | c14ncccc16.N13CCN5CC1.c17cc(C)no1.C36=O.CO4.C57 |
O=C(NCCOc1ccc(F)cc1F)c1ccc(-n2ccnn2)cc1 | 1734384 | [O][=C][Branch1][P][N][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O] | c15ccc(F)cc1F.c17ccc8cc1.n18ccnn1.O=C37.C6C4.N36.O45 |
COc1cc(C#N)ccc1Oc1ccccc1C#N | 323379 | [C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N] | c12cc(C#N)ccc13.c14ccccc1C#N.CO2.O34 |
Cc1ccc(C(=O)N2CCN(Cc3ccc(CO)o3)CC2)cc1 | 1757735 | [C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][Ring1][C][O][O][Ring1][#Branch1][C][C][Ring1][=C][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc6cc1.N14CCN5CC1.c17ccc8o1.C46=O.C57.C8O |
Cn1c2c(c(=O)c3cc(O)ccc31)CC(O)C(C)(C)O2 | 49423 | [C][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Ring1][N][C][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][C] | Cn1c2c(c(=O)c3cc(O)ccc31)CC(O)C(C)(C)O2 |
CC(C)c1nnc(CNC(=O)c2ccn(C3CCCC3)n2)n1C | 1562670 | [C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][N][=Ring1][#Branch2][N][Ring2][Ring1][Ring1][C] | c17nnc8n1C.c16ccn9n1.C19CCCC1.CC7C.C46=O.C58.N45 |
C=CCCCN(C)C(=O)Nc1ccc2c(c1)CCN2C(C)=O | 1148016 | [C][=C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][Branch1][C][C][=O] | c17ccc2c(c1)CCN25.C=CCCC6.N36C.C34=O.C5(C)=O.N47 |
COc1cccc2sc(NC(=O)c3cccn3C)nc12 | 1041118 | [C][O][C][=C][C][=C][C][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][=N][C][Ring2][Ring1][C][=Ring1][=C] | c15cccc2sc6nc12.c17cccn1C.C47=O.CO5.N46 |
CCC(C)Sc1nnc(N2CCOCC2)n1Cc1ccccc1 | 1209686 | [C][C][C][Branch1][C][C][S][C][=N][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17nnc4n15.N14CCOCC1.c16ccccc1.CCC3C.S37.C56 |
CCCNc1cc(C(=O)NCC(F)(F)F)ccn1 | 722327 | [C][C][C][N][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][=C][C][=N][Ring1][=C] | c15cc6ccn1.C4C(F)(F)F.CCC3.C26=O.N35.N24 |
c1cc(CN2CCCC(c3ccn[nH]3)C2)n(-c2nccs2)c1 | 326481 | [C][C][=C][Branch2][Ring1][Ring1][C][N][C][C][C][C][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][C][Ring1][O][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][=Ring2][Ring1][=Branch1] | N14CCCC7C1.c1cc5n6c1.c17ccn[nH]1.c16nccs1.C45 |
COCCn1ccc2c(NC(=O)c3[nH]nc4c3CCC4)cccc21 | 1470886 | [C][O][C][C][N][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][NH1][N][=C][C][=Ring1][Branch1][C][C][C][Ring1][Branch1][C][=C][C][=C][Ring1][P][Ring2][Ring1][Ring2] | n19ccc2c7cccc21.c18[nH]nc2c1CCC2.C6C9.C58=O.CO6.N57 |
COc1ccc(F)c(NC(=O)N(C)Cc2c(C)noc2C)c1 | 1905355 | [C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | c15ccc(F)c7c1.c18c(C)noc1C.C34=O.N46C.CO5.N37.C68 |
Cc1ccccc1C(=O)N1CCN(c2cccc(C)c2C)C(=O)C1C | 1815708 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][C][Ring1][#C][C] | N13CCN5C(=O)C1C.c15cccc(C)c1C.Cc1ccccc14.C34=O |
O=C(OCCNC1=NS(=O)(=O)c2ccccc21)c1ccccc1 | 64559 | [O][=C][Branch2][Ring1][Branch2][O][C][C][N][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | N5C1=NS(=O)(=O)c2ccccc21.c16ccccc1.O=C36.C4C5.O34 |
CC1CC1c1ccc(CN(C)C(C(N)=O)c2cccc(F)c2)o1 | 1436311 | [C][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][Branch1][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][Ring2][Ring1][Ring1] | c16cccc(F)c1.c17ccc5o1.C46C(N)=O.CC1CC17.N34C.C35 |
Cc1ccc(C)n1-c1sccc1C(=O)Nc1nncs1 | 1052429 | [C][C][=C][C][=C][Branch1][C][C][N][Ring1][=Branch1][C][S][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1] | Cc1ccc(C)n15.c15sccc14.c13nncs1.C24=O.N23 |
O=C(NCC(O)c1ccc(F)cc1F)c1ccccc1F | 416438 | [O][=C][Branch2][Ring1][Ring1][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c15ccc(F)cc1F.c14ccccc1F.C3C5O.O=C24.N23 |
Cc1c(C(=O)NCc2csc(=O)[nH]2)c(=O)oc2ccccc12 | 1333213 | [C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][=C][S][C][=Branch1][C][=O][NH1][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring2][Ring1][Branch1][Ring1][=Branch1] | Cc1c5c(=O)oc2ccccc12.c16csc(=O)[nH]1.C35=O.N34.C46 |
COc1ccc2nc(Cn3cnc4cc(Cl)ccc4c3=O)[nH]c2c1 | 431182 | [C][O][C][=C][C][=C][N][=C][Branch2][Ring1][Ring2][C][N][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Ring1][O][=O][NH1][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | n16cnc2cc(Cl)ccc2c1=O.c15ccc2nc7[nH]c2c1.CO5.C67 |
Cc1ccc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)cc1C | 103454 | [C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1][C] | Cc1ccc6cc1C.C18CCN5CC1.c17ccco1.C48=O.C57=O.N46 |
O=C(c1cncn1-c1ccc(F)cc1)N1CCc2ccccc2C1 | 234397 | [O][=C][Branch2][Ring1][Ring1][C][=C][N][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | N13CCc2ccccc2C1.c15ccc(F)cc1.c14cncn15.O=C34 |
CN(C)C(=O)Cn1cc(C(=O)Nc2cc(F)c(F)c(F)c2)nn1 | 1182870 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][N][=N][Ring1][P] | c15cc(F)c(F)c(F)c1.n17cc6nn1.C3(=O)C7.CN3C.C46=O.N45 |
CC(Oc1ccc(F)c(F)c1)C(=O)N(C)CC1CC1 | 812940 | [C][C][Branch1][S][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][Ring1][Ring1] | c14ccc(F)c(F)c1.CC3C2=O.N25C.C16CC1.O34.C56 |
O=C(Nc1nc2ncccn2n1)c1noc2c1CCCC2 | 941755 | [O][=C][Branch1][#C][N][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][C][=N][O][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1] | c14nc2ncccn2n1.c15noc2c1CCCC2.O=C35.N34 |
COc1ccc(C(O)CCC(=O)N2CCc3ccccc32)cc1 | 714705 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][Branch1][C][O][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1] | N14CCc2ccccc21.c15ccc6cc1.C6(O)CCC4=O.CO5 |
COC(=O)C(NC(=O)CCC1CC1)c1ccc(Cl)c(F)c1 | 1325109 | [C][O][C][=Branch1][C][=O][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2] | c16ccc(Cl)c(F)c1.C2(=O)C46.C3(=O)CC5.C15CC1.CO2.N34 |
COc1ccc(OC)c(S(=O)(=O)Nc2ccc[nH]c2=O)c1 | 90588 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O][=C][Ring2][Ring1][Ring1] | c13ccc4c(S5(=O)=O)c1.c16ccc[nH]c1=O.CO3.O4C.N56 |
COc1cccn(C(C)C(=O)NC2CCCC2)c1=O | 1924621 | [C][O][C][=C][C][=C][N][Branch1][P][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][Ring1][S][=O] | c14cccn6c1=O.C6(C)C3=O.C15CCCC1.CO4.N35 |
CN(CC(=O)Nc1ccc2sccc2c1)c1ccc(C#N)cn1 | 1860630 | [C][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][=C][C][=C][S][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2] | c16ccc2sccc2c1.c15ccc(C#N)cn1.C4C3=O.CN45.N36 |
CCOc1ccccc1NC(=O)c1sc(-c2ccccn2)nc1C | 161743 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][=Ring1][O][C] | c15ccccc16.c17sc8nc1C.c18ccccn1.C37=O.CC4.O45.N36 |
O=C(CC1C(=O)NCCN1Cc1cccnc1)NCCc1ccco1 | 1668098 | [O][=C][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][=C][C][=C][O][Ring1][Branch1] | C15C(=O)NCCN13.c17cccnc1.c16ccco1.O=C2C5.C4C6.C37.N24 |
Cc1ccc(C(=O)NCC(=O)NCC2(c3ccccc3)CC2)s1 | 1799274 | [C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][S][Ring2][Ring1][=Branch1] | Cc1ccc8s1.c1%10ccccc1.C6C5=O.C19%10CC1.C48=O.N46.N57.C79 |
CCC(C(=O)NC(C)(C)C)N(c1ccc(F)cc1)S(C)(=O)=O | 257866 | [C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | c16ccc(F)cc1.CCC3C2=O.C4(C)(C)C.S5(C)(=O)=O.N356.N24 |
Cc1cnn(CC2CN(Cc3nc(-c4cccs4)no3)CCO2)c1 | 934901 | [C][C][C][=N][N][Branch2][Ring1][=C][C][C][C][N][Branch2][Ring1][C][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2][C][C][O][Ring1][P][C][=Ring2][Ring1][#Branch1] | C17CN5CCO1.Cc1cnn6c1.c18nc9no1.c19cccs1.C67.C58 |
CC(C)n1nccc1NC(=O)c1nc(N2CCCC2)ncc1Cl | 1839659 | [C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][=C][Ring1][O][Cl] | c16nc5ncc1Cl.n17nccc14.N15CCCC1.CC7C.C36=O.N34 |
O=C(Cc1n[nH]c(-c2cccnc2)n1)NCCc1cccs1 | 1809766 | [O][=C][Branch2][Ring1][Ring1][C][C][=N][NH1][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][O][N][C][C][C][=C][C][=C][S][Ring1][Branch1] | c15n[nH]c7n1.c17cccnc1.c16cccs1.O=C3C5.C4C6.N34 |
CCn1ccc(NS(=O)(=O)c2cnn(-c3ccccn3)c2)n1 | 1011379 | [C][C][N][C][=C][C][Branch2][Ring1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Ring1][O][=N][Ring2][Ring1][Ring2] | S4(=O)(=O)c1cnn7c1.n16ccc5n1.c17ccccn1.CC6.N45 |
COCC(=O)NC1c2cc(Br)ccc2SCC1C | 954804 | [C][O][C][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][S][C][C][Ring1][O][C] | N3C1c2cc(Br)ccc2SCC1C.C4C3=O.CO4 |
CCC1(C)Nc2cc3c(cc2N(CCO)C1=O)CCCC3 | 1130662 | [C][C][C][Branch1][C][C][N][C][=C][C][=C][Branch1][#C][C][=C][Ring1][=Branch1][N][Branch1][Ring2][C][C][O][C][Ring1][=C][=O][C][C][C][C][Ring1][=C] | C14(C)Nc2cc3c(cc2N(CCO)C1=O)CCCC3.CC4 |
Nc1ccc2nc(CC(=O)N3CCN(CCO)CC3)oc2c1 | 1141332 | [N][C][=C][C][=C][N][=C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][O][C][Ring1][P][=C][Ring2][Ring1][Branch1] | Nc1ccc2nc6oc2c1.N14CCN5CC1.C6C4=O.C5CO |
CC1CC(OC(=O)CCCn2c(=O)oc3ccccc32)C(=O)O1 | 829060 | [C][C][C][C][Branch2][Ring1][=Branch2][O][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=Branch1][C][=O][O][Ring2][Ring1][=Branch1] | n16c(=O)oc2ccccc21.CC1CC5C(=O)O1.C4(=O)CCC6.O45 |
COC(=O)c1ccc(C)c(NC(=O)c2cnn3cccnc23)c1 | 1810970 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=N][N][C][=C][C][=N][C][=Ring1][=Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | c18cnn2cccnc12.c17ccc(C)c6c1.C47=O.C58=O.CO4.N56 |
CC(CCc1ccc(O)cc1)NC(=O)NCc1ccc(F)cc1 | 414423 | [C][C][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16ccc(O)cc1.c17ccc(F)cc1.CC4CC6.C23=O.N24.N35.C57 |
Cn1c(C(=O)N2CCN(c3ncccn3)CC2)cc2occc21 | 544106 | [C][N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][=C][C][O][C][=C][C][=Ring1][Branch1][Ring2][Ring1][=Branch1] | Cn1c6cc2occc21.N14CCN5CC1.c15ncccn1.C46=O |
O=C(Nc1nnc(-c2ccncc2)o1)c1cccc(Cl)c1 | 85174 | [O][=C][Branch2][Ring1][Ring1][N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][O][Ring1][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c15cccc(Cl)c1.c14nnc6o1.c16ccncc1.O=C35.N34 |
CCOc1ccc(OCC)c(NC(=O)c2nc3nccc(C)n3n2)c1 | 270256 | [C][C][O][C][=C][C][=C][Branch1][Ring2][O][C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][=C][N][=C][C][=C][Branch1][C][C][N][Ring1][#Branch1][N][=Ring1][#Branch2][=C][Ring2][Ring1][=Branch1] | c1%10nc2nccc(C)n2n1.c17ccc8c9c1.C4%10=O.CC5.O57.O68.C6C.N49 |
CCc1ccc(C(=O)CCC(=O)Nc2nnc(C3CC3)s2)cc1 | 1799080 | [C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1] | c17ccc6cc1.C6(=O)CCC4=O.c15nnc8s1.C18CC1.CC7.N45 |
O=C(Nc1nc[nH]n1)c1nn(-c2ccccc2)c2c1CCC2 | 1624845 | [O][=C][Branch1][=Branch2][N][C][N][=C][NH1][N][=Ring1][Branch1][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][C][C][Ring1][Branch1] | c15nn6c2c1CCC2.c16ccccc1.c14nc[nH]n1.O=C35.N34 |
CCCOc1c(Br)cc(C(=O)N(CC)CC)cc1OC | 452886 | [C][C][C][O][C][=C][Branch1][C][Br][C][=C][Branch1][N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][C][=C][Ring1][=C][O][C] | c14c5cc8cc1Br.CCC3.C28=O.N267.O34.C6C.C7C.O5C |
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)Nc1ccc3c(c1)CCC3)O2 | 559567 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][O][Ring2][Ring1][Branch1] | Cc1ccc2c(c1)NC(=O)C6(C)O2.c15ccc2c(c1)CCC2.C46=O.N45 |
CC(C)NC(=O)Cn1cnc2c(sc3ccccc32)c1=O | 614052 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][Branch1][N][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring1][=N][=O] | n16cnc2c(sc3ccccc32)c1=O.C4(=O)C6.CC5C.N45 |
CN(CCC(F)(F)F)C(=O)CCc1ccc(F)cc1 | 1570059 | [C][N][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14ccc(F)cc1.C3CC(F)(F)F.C2(=O)CC4.CN23 |
COC(=O)C1CCN(C(=O)CCc2ccccc2C)c2ccccc21 | 1319041 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | C3(=O)C1CCN4c2ccccc21.c15ccccc1C.C4(=O)CC5.CO3 |
OCc1nc2cc(F)ccc2n1Cc1ccccc1F | 977213 | [O][C][C][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c14nc2cc(F)ccc2n13.c15ccccc1F.OC4.C35 |
CCC(C)N(C)C(=O)Nc1ccccc1COC | 632412 | [C][C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C] | c16ccccc17.CCC5C.N25C.C23=O.N36.C47.O4C |
Cc1ccccc1OCCC(=O)Nc1cc(N)ccc1F | 1800329 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][F] | c15cc(N)ccc1F.Cc1ccccc14.C3CC2=O.O34.N25 |
C=C(C)CN(CC)C(=O)C(C)Nc1ccc2c(c1)CCN2C(C)=O | 1056617 | [C][=C][Branch1][C][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][Branch1][C][C][=O] | c18ccc2c(c1)CCN24.C3(=O)C7C.C=C(C)C5.N356.C4(C)=O.C6C.N78 |
Cc1nc(C(C)C)sc1C(=O)Nc1nccs1 | 443619 | [C][C][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][S][C][=Ring1][Branch2][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1] | Cc1nc5sc14.c13nccs1.C5(C)C.C24=O.N23 |
CC(=O)c1ccccc1OCC(=O)N(C)C1CCCCC1 | 976236 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1] | c16ccccc14.C15CCCCC1.C3C2=O.CC6=O.N25C.O34 |
CC(C)N1CC(C(=O)N2c3ccccc3CC2C)CC1=O | 171106 | [C][C][Branch1][C][C][N][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][C][C][Ring1][P][=O] | N14c2ccccc2CC1C.N16CC5CC1=O.CC6C.C45=O |
O=C(c1ccc[nH]1)N1CCCCC1CCn1cccn1 | 1418061 | [O][=C][Branch1][Branch2][C][=C][C][=C][NH1][Ring1][Branch1][N][C][C][C][C][C][Ring1][=Branch1][C][C][N][C][=C][C][=N][Ring1][Branch1] | N12CCCCC15.c13ccc[nH]1.n14cccn1.O=C23.C5C4 |
CCN(CC(=O)N(C)C)C(=O)c1cc(C2CC2)nc2onc(C)c12 | 798928 | [C][C][N][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][O][N][=C][Branch1][C][C][C][Ring1][=N][=Ring1][=Branch1] | c17cc8nc2onc(C)c12.C6C3=O.N456.N3(C)C.C47=O.C18CC1.CC5 |
CCOC(=O)N1CCC(NC(=O)c2cnc(C)cn2)CC1 | 927578 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][C][=N][Ring1][#Branch1][C][C][Ring1][S] | N14CCC7CC1.c18cnc(C)cn1.C34=O.C58=O.CC6.O36.N57 |
O=C(NC1CCCc2ccccc21)c1cn2ccccc2n1 | 1771830 | [O][=C][Branch1][S][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2] | N3C1CCCc2ccccc21.c14cn2ccccc2n1.O=C34 |
N#Cc1ccc(N2CCOC(Cn3cccn3)C2)nc1 | 933545 | [N][#C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][C][O][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][N][N][=C][Ring2][Ring1][C] | N#Cc1ccc4nc1.N14CCOC6C1.n15cccn1.C56 |
Cn1cc(NC(=O)NCC23CC4CC(CC(C4)C2)C3)cn1 | 1106150 | [C][N][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][=N][Ring2][Ring1][Ring2] | C129CC3CC(CC(C3)C1)C2.Cn1cc8cn1.C56=O.N58.N67.C79 |
COCCC1(C(=O)N2CCC(Oc3ccc(C#N)cc3)CC2)CCC1 | 1327309 | [C][O][C][C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][Ring1][#C][C][C][C][Ring2][Ring1][Branch1] | c17ccc(C#N)cc1.N14CCC6CC1.C189CCC1.C5C9.C48=O.CO5.O67 |
CCN(Cc1ccccc1Cl)C(=O)CNC(C)=O | 1187314 | [C][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=O] | c17ccccc1Cl.C2(=O)C6.N245.C3(C)=O.CC4.C57.N36 |
CCn1c(N)c(-c2csc(-c3ccc(O)cc3)n2)c(=O)[nH]c1=O | 86542 | [C][C][N][C][Branch1][C][N][=C][Branch2][Ring1][Branch1][C][=C][S][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=N][Ring1][N][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][Ring2][=O] | n14c(N)c5c(=O)[nH]c1=O.c16ccc(O)cc1.c15csc6n1.CC4 |
O=C(COc1ccc2ccccc2c1)N1CCCC1c1cccnc1 | 1808331 | [O][=C][Branch1][P][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | c15ccc2ccccc2c1.N13CCCC16.c16cccnc1.O=C3C4.O45 |
O=C(NCc1ccco1)c1nnn(-c2ccccc2)c1-c1ccncc1 | 866535 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][N][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=C][C][=N][C][=C][Ring1][=Branch1] | c15nnn7c18.c17ccccc1.c18ccncc1.c16ccco1.O=C35.N34.C46 |
CCOC(=O)N1CCCC(C(=O)OC2CCCCC2)C1 | 988018 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=C][C][=Branch1][C][=O][O][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#C] | N15CCCC8C1.C17CCCCC1.C35=O.C48=O.CC6.O36.O47 |
O=C(Nc1ccc2c(c1)OCCCO2)c1cccnc1 | 375841 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1] | c14ccc2c(c1)OCCCO2.c15cccnc1.O=C35.N34 |
NC(=O)c1ccc(NC(=O)CCc2nc(-c3ccco3)no2)cc1 | 345092 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][O][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1] | c16ccc5cc1.c17nc8no1.C4(=O)CC7.c18ccco1.NC6=O.N45 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.