SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC(O)CCCC1Cc2cccc(O)c2C(=O)O1 | 415383 | [C][C][Branch1][C][O][C][C][C][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][Ring1][N] | C13Cc2cccc(O)c2C(=O)O1.CC(O)CCC3 |
Cc1c(-c2cccc3ccnn23)c(=O)[nH]c2ccccc12 | 1870992 | [C][C][=C][Branch1][=C][C][=C][C][=C][C][=C][C][=N][N][Ring1][=Branch2][Ring1][Branch1][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch1] | Cc1c4c(=O)[nH]c2ccccc12.c14cccc2ccnn12 |
CN(C)c1ncccc1N(C)C(=O)Cc1cccc(F)c1F | 1300910 | [C][N][Branch1][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F] | c15cccc(F)c1F.c13ncccc14.C2(=O)C5.CN3C.N24C |
Cc1ccccc1COc1cccc(-n2cnnn2)c1 | 896911 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][O] | Cc1ccccc15.c14cccc6c1.n16cnnn1.C35.O34 |
O=C(NC(c1ccccc1)C1CC1)c1cc(Cl)ccn1 | 479319 | [O][=C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][C][Branch1][C][Cl][=C][C][=N][Ring1][#Branch1] | c14cc(Cl)ccn1.c16ccccc1.O=C24.C356.C15CC1.N23 |
O=S(=O)(Nc1cccc(CO)c1)c1ccc(F)c(Cl)c1 | 155901 | [O][=S][=Branch1][C][=O][Branch1][=C][N][C][=C][C][=C][C][Branch1][Ring1][C][O][=C][Ring1][Branch2][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | O=S2(=O)c1ccc(F)c(Cl)c1.c13cccc4c1.N23.C4O |
CCc1nc2n(n1)CCCC2NC(=O)N1CC2CCC1C2 | 1298108 | [C][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1] | c15nc2n(n1)CCCC2N3.N14CC2CCC1C2.C34=O.CC5 |
O=C(CC(c1ccccc1)c1ccc(Cl)cc1)N1CCC(O)CC1 | 231367 | [O][=C][Branch2][Ring1][Branch2][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1] | c14ccc(Cl)cc1.N12CCC(O)CC1.O=C2CC34.c13ccccc1 |
CSc1cccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)c1 | 31405 | [C][S][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][=C][Ring2][Ring1][Ring1] | c17cccc5c1.C16CCN4CC1.S4(C)(=O)=O.C36=O.CS7.N35 |
Cc1[nH]c2nc(CNc3cccc(Cl)c3)nn2c(=O)c1C | 1799724 | [C][C][NH1][C][=N][C][Branch1][=C][C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][N][Ring1][=C][C][=Branch1][C][=O][C][=Ring2][Ring1][Ring1][C] | Cc1[nH]c2nc6nn2c(=O)c1C.c15cccc(Cl)c1.C46.N45 |
O=C(CSc1ccc(-c2ccco2)nn1)N1CCc2ccccc21 | 89904 | [O][=C][Branch2][Ring1][Ring2][C][S][C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][=N][Ring1][O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N13CCc2ccccc21.c15ccc6nn1.c16ccco1.O=C3C4.S45 |
Cc1cc(C)cc(CN2CCN(C(=O)Cn3ccc(C)n3)CC2=O)c1 | 1713345 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][N][C][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][C][C][=N][Ring1][=Branch1][C][C][Ring1][#C][=O][=C][Ring2][Ring1][Branch2] | Cc1cc7cc(C)c1.N16CCN4CC1=O.n15ccc(C)n1.C4(=O)C5.C67 |
O=C(NC1CCCN(c2ccccc2F)C1)N1CCCC1CO | 1466704 | [O][=C][Branch2][Ring1][Branch1][N][C][C][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][=N][N][C][C][C][C][Ring1][Branch1][C][O] | C16CCCN5C1.c15ccccc1F.N14CCCC17.O=C34.N36.C7O |
O=C(NCc1cccc(CN2CCCC2=O)c1)c1ccc[nH]c1=O | 1060802 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][=N][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O] | c17cccc8c1.c15ccc[nH]c1=O.N16CCCC1=O.O=C35.N34.C47.C68 |
O=C(CCc1cnn(-c2ccccc2)c1)NCCc1ccccn1 | 1623194 | [O][=C][Branch2][Ring1][Ring2][C][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c16cnn7c1.c17ccccc1.c15ccccn1.O=C3CC6.C4C5.N34 |
Cn1c(C(=O)NCc2ccc(O)cc2)cc2ccccc21 | 764422 | [C][N][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | Cn1c5cc2ccccc21.c16ccc(O)cc1.C35=O.N34.C46 |
Cc1ccsc1C(=O)Nc1ccc2c(c1)OCC(=O)N2 | 1935486 | [C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Ring1][Branch2] | c14ccc2c(c1)OCC(=O)N2.Cc1ccsc15.C35=O.N34 |
Cc1ccccc1OCC#CCNC(=O)Cn1cccn1 | 1399471 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][#C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=N][Ring1][Branch1] | Cc1ccccc14.C3C#CC5.n16cccn1.C2(=O)C6.O34.N25 |
c1csc(-c2ncc(CN3CCCC4(C3)OCCO4)s2)c1 | 1541643 | [C][=C][S][C][Branch2][Ring1][N][C][=N][C][=C][Branch2][Ring1][C][C][N][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1][S][Ring1][S][=C][Ring2][Ring1][Branch1] | N15CCCC2(C1)OCCO2.c17ncc6s1.c1csc7c1.C56 |
CCC(=O)Nc1ccc(Nc2ccc(N)cc2N)cc1 | 899450 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][N][C][=C][Ring1][#C] | c16ccc(N)cc1N.c14ccc5cc1.CCC3=O.N34.N56 |
COc1ccc2oc(C)c(C(=O)Nc3ncccc3OC)c2c1 | 935965 | [C][O][C][=C][C][=C][O][C][Branch1][C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][P][=C][Ring2][Ring1][Branch1] | c15ccc2oc(C)c8c2c1.c17ncccc16.C48=O.CO5.N47.O6C |
Cc1ccc(S(=O)(=O)NCc2c(C)noc2C)cc1C | 823896 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][=C][Ring2][Ring1][C][C] | Cc1ccc(S4(=O)=O)cc1C.c15c(C)noc1C.N34.C35 |
CC(=O)Nc1cc(-c2cccs2)nn1-c1nc(C)c(C)c(=O)[nH]1 | 1608832 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][N][Ring1][#Branch2][C][=N][C][Branch1][C][C][=C][Branch1][C][C][C][=Branch1][C][=O][NH1][Ring1][=Branch2] | c15nc(C)c(C)c(=O)[nH]1.c14cc6nn15.c16cccs1.CC3=O.N34 |
COC(=O)c1cc(CSc2ccc(F)cc2)oc1C | 1935280 | [C][O][C][=Branch1][C][=O][C][C][=C][Branch1][=C][C][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][=Ring1][=C][C] | c15cc6oc1C.c17ccc(F)cc1.C35=O.CO3.C46.S47 |
CSc1ccc(OC(C)C(=O)Nc2cnn(CC(F)F)c2)cc1 | 1140341 | [C][S][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][=Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1] | c18ccc5cc1.c16cnn7c1.C4(C)C3=O.C7C(F)F.CS8.O45.N36 |
CCn1nc(C(=O)Nc2cccc(F)c2)ccc1=O | 217176 | [C][C][N][N][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][Ring1][S][=O] | n16nc5ccc1=O.c14cccc(F)c1.C35=O.CC6.N34 |
COc1cc2nc(NC(=O)Cn3ccccc3=O)sc2cc1OC | 644403 | [C][O][C][=C][C][N][=C][Branch1][S][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][S][C][=Ring1][S][C][=C][Ring2][Ring1][Ring2][O][C] | c15cc2nc7sc2cc16.n18ccccc1=O.C4(=O)C8.CO5.N47.O6C |
O=C(Nc1cccc(N2CCCS2(=O)=O)c1)c1ccncc1F | 1891153 | [O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][C][Branch1][N][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][=C][Ring1][=N][C][=C][C][=N][C][=C][Ring1][=Branch1][F] | c14cccc5c1.N15CCCS1(=O)=O.c16ccncc1F.O=C36.N34 |
COc1ccc(-c2nnc3scc(C(C)C)n23)cc1N | 797635 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=N][N][=C][S][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][O][Ring1][Branch2][C][=C][Ring1][P][N] | c16nnc2scc5n12.c14ccc6cc1N.C5(C)C.CO4 |
Cc1cccc(N2CC(c3nc4ccccc4[nH]3)CC2=O)c1 | 34621 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][Ring1][=C][=O][=C][Ring2][Ring1][Branch1] | c16nc2ccccc2[nH]1.Cc1cccc5c1.N15CC6CC1=O |
CC(Sc1nc2cc(Cl)ccc2o1)C(=O)NCC(F)(F)F | 1892299 | [C][C][Branch2][Ring1][C][S][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F] | c16nc2cc(Cl)ccc2o1.CC5C3=O.C4C(F)(F)F.S56.N34 |
CCc1onc(C)c1NC(=O)N(CC)Cc1ccoc1 | 1327643 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][C][=C][O][C][=Ring1][Branch1] | c17onc(C)c16.c18ccoc1.C23=O.N345.CC7.N26.C4C.C58 |
CCc1c(C(=O)N2CCC(C(N)=O)C2)cnn1-c1cccc(Cl)c1 | 1667020 | [C][C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][Branch2][C][=N][N][Ring1][#C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c16c5cnn17.c17cccc(Cl)c1.N13CCC4C1.C35=O.C4(N)=O.CC6 |
Cc1c(C(=O)N(C)CC(F)F)nnn1-c1ccc(OC(C)C)cc1 | 904820 | [C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][F][F][N][=N][N][Ring1][=N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | Cc1c6nnn17.c17ccc4cc1.C5C(F)F.C26=O.N25C.C3(C)C.O34 |
O=C(Nc1cccc(-n2cccn2)c1)N1CCc2sccc2C1 | 654029 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2] | N14CCc2sccc2C1.c15cccc6c1.n16cccn1.O=C34.N35 |
Cc1noc(COc2cccc(NC(=O)c3ccccc3)c2)n1 | 1170717 | [C][C][=N][O][C][Branch2][Ring1][#Branch2][C][O][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C][=N][Ring2][Ring1][=Branch1] | c16cccc7c1.Cc1noc9n1.c18ccccc1.C48=O.C59.O56.N47 |
Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCO)CC2)cc1 | 66579 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][N][C][=C][Ring2][Ring1][Branch1] | Cc1ccc(S5(=O)=O)cc1.N15CCC6CC1.C36=O.C4CO.N34 |
Cc1cccc(-c2nnc(COC(=O)c3sccc3C)o2)c1 | 162740 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=N][N][=C][Branch1][#C][C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C][O][Ring1][#C][=C][Ring2][Ring1][Branch1] | Cc1cccc8c1.c18nnc7o1.c16sccc1C.C46=O.C57.O45 |
Cc1ccc(CNC(=O)Nc2ccc(OC3CCCC3)cc2)cn1 | 1642167 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][N][C][=N][Ring2][Ring1][#Branch1] | Cc1ccc%10cn1.c19ccc7cc1.C16CCCC1.C45=O.C8%10.N48.N59.O67 |
NS(=O)(=O)C1CCCN(C(=O)COc2ccc(F)cc2F)C1 | 1879269 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Ring2][Ring1][C] | NS(=O)(=O)C1CCCN3C1.c15ccc(F)cc1F.C3(=O)C4.O45 |
O=C(c1scnc1C1CC1)N1CCCC(c2nccs2)C1 | 1355102 | [O][=C][Branch1][=N][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][N][C][C][C][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][Ring1][O] | N13CCCC6C1.c14scnc15.c16nccs1.O=C34.C15CC1 |
NC(=O)c1cccc(S(=O)(=O)NCCC2CC3CCC2C3)c1 | 1224663 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][=C][Ring2][Ring1][Ring1] | c16cccc(S5(=O)=O)c1.C17CC2CCC1C2.NC6=O.C4C7.N45 |
COc1ccc(C(=O)NC(C)(C)C)cc1S(=O)(=O)N(C)C | 286539 | [C][O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C] | c13ccc6cc1S5(=O)=O.C4(C)(C)C.C26=O.N5(C)C.CO3.N24 |
CCC(CC)C(=O)N1CCC(NS(=O)(=O)N(C)C)CC1 | 1075680 | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][=N] | CCC(CC)C2=O.N12CCC3CC1.N3S(=O)(=O)N(C)C |
CC(NC(=O)Nc1cncnc1N(C)C)c1ccccc1 | 1543197 | [C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][=C][N][=C][N][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16cncnc15.c17ccccc1.CC47.C23=O.N5(C)C.N24.N36 |
CNC(=O)CN1CCN(C(=O)Cc2ccc(Cl)cc2)CC1 | 828251 | [C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][S] | N15CCN4CC1.c16ccc(Cl)cc1.C3(=O)C5.C4(=O)C6.CN3 |
O=C(NCc1cccc(Cn2cccn2)c1)N1CCOCC1C1CC1 | 1911852 | [O][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][N][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c17cccc8c1.N14CCOCC19.n16cccn1.O=C34.C19CC1.N35.C57.C68 |
O=C(CCC1CCCC1)Nc1ccc(-n2cncn2)c(F)c1 | 628669 | [O][=C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][Branch1][N][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][Branch1][C][F][=C][Ring1][N] | c14ccc6c(F)c1.O=C3CC5.C15CCCC1.n16cncn1.N34 |
C#CCNC(=O)CSc1nnc(Nc2ccccc2)s1 | 160278 | [C][#C][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][N] | c18nnc6s1.c17ccccc1.C3(=O)C5.C#CC4.N34.S58.N67 |
CC(C)(C)OC(=O)N1CCCC1C(=O)NCC1CC1 | 1235312 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1] | N13CCCC17.CC5(C)C.C23=O.C47=O.C18CC1.O25.N46.C68 |
CCC(C)NC(=O)NC1CC(C)(C)Cc2oc(C)cc21 | 676707 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C][C][O][C][Branch1][C][C][=C][C][=Ring1][=Branch1][Ring1][N] | N4C1CC(C)(C)Cc2oc(C)cc21.CCC5C.C34=O.N35 |
CNC(=O)CC1CCc2cc(OC)c(OC)c(OC)c21 | 555588 | [C][N][C][=Branch1][C][=O][C][C][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][Ring1][#C] | C3(=O)CC1CCc2cc4c5c6c21.CN3.O4C.O5C.O6C |
CC(C)Oc1ccc(CNC(=O)N(C)CC2CCCO2)cc1F | 1736097 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][O][Ring1][Branch1][C][=C][Ring2][Ring1][C][F] | c16ccc%10cc1F.C19CCCO1.CC5C.C34=O.N48C.O56.C7%10.N37.C89 |
O=C(NCc1cc(Cl)ccn1)Nc1ccccc1N1CCCC1 | 1435389 | [O][=C][Branch1][=C][N][C][C][=C][C][Branch1][C][Cl][=C][C][=N][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1] | c17cc(Cl)ccn1.c15ccccc16.N16CCCC1.O=C23.N24.C47.N35 |
COc1ccccc1C(C)CC(=O)N1CCOCC1C1CC1 | 1370262 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c13ccccc14.N12CCOCC15.C4(C)CC2=O.C15CC1.CO3 |
C=CCn1cnnc1SCC(=O)Nc1cc(C(C)(C)C)nn1C | 740418 | [C][=C][C][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][N][Ring1][=Branch2][C] | c14cc6nn1C.n15cnnc17.C3C2=O.C6(C)(C)C.C=CC5.S37.N24 |
CN(Cc1cccc(Cl)c1)C(=O)c1ccnc(N)c1 | 1664691 | [C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][C][N][=C][Ring1][#Branch1] | c15cccc(Cl)c1.c14ccnc(N)c1.CN23.C24=O.C35 |
Cc1nc(Cn2cccc2C(=O)Nc2ccc(C)c(F)c2)no1 | 867254 | [C][C][=N][C][Branch2][Ring1][N][C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][=N][O][Ring2][Ring1][=Branch1] | c14ccc(C)c(F)c1.Cc1nc7no1.n16cccc15.C35=O.C67.N34 |
COc1cccc(CNC(=O)C2CCCN2C(=O)C(C)(C)C)c1 | 530879 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Branch1] | c15cccc8c1.C17CCCN14.C4(=O)C(C)(C)C.C37=O.CO5.C68.N36 |
Cc1cccc(S(=O)(=O)C(C)c2nc(C(C)(C)C)no2)c1 | 915558 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][O][Ring1][=Branch2][=C][Ring2][Ring1][Ring2] | Cc1cccc(S(=O)(=O)C3C)c1.c13nc4no1.C4(C)(C)C |
Cn1c(=O)ccn(CC(=O)NCC(C)(O)c2ccc(F)cc2)c1=O | 1731034 | [C][N][C][=Branch1][C][=O][C][=C][N][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][=Branch1][=O] | Cn1c(=O)ccn5c1=O.c16ccc(F)cc1.C4C6(C)O.C5C3=O.N34 |
Cc1nnc(SCC(=O)Nc2ccccc2C(C)(C)C)n1N | 657287 | [C][C][=N][N][=C][Branch2][Ring1][Branch2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][N][Ring2][Ring1][Ring2][N] | Cc1nnc7n1N.c15ccccc16.C4C3=O.C6(C)(C)C.S47.N35 |
N#Cc1ccc(C(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1 | 159564 | [N][#C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1] | N#Cc1ccc5cc1.c14cc(Cl)ccc16.n16cncn1.C35=O.N34 |
Cc1ccc(C(=O)c2ccccc2C(=O)NCC(C)O)cc1C | 1757281 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][=C][Ring2][Ring1][Branch1][C] | Cc1ccc5cc1C.c16ccccc17.C4C(C)O.C56=O.C37=O.N34 |
CCCOC(=O)CSc1nnc(-c2ccccc2)c(=O)n1N | 1121899 | [C][C][C][O][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=N][N] | c16nnc7c(=O)n1N.c17ccccc1.C3(=O)C5.CCC4.O34.S56 |
COc1cccc2sc(NC(=O)c3csc(C)n3)nc12 | 682198 | [C][O][C][=C][C][=C][C][S][C][Branch1][S][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][=N][C][Ring2][Ring1][C][=Ring1][=C] | c15cccc2sc6nc12.c17csc(C)n1.C47=O.CO5.N46 |
CC(NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccc(C(C)(C)C)cc1 | 1891833 | [C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | n14ccc(=O)[nH]c1=O.c15ccc6cc1.C2(=O)C4.C6(C)(C)C.CC35.N23 |
O=C(NCc1ccc(-n2cccn2)cc1)c1cn2cccnc2n1 | 734982 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2] | c15cn2cccnc2n1.c16ccc7cc1.n17cccn1.O=C35.N34.C46 |
COc1ccc(-c2nc(CNC(=O)C3CCOC3)no2)cc1 | 862292 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][C][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][C][O][C][Ring1][Branch1][=N][O][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c15ccc9cc1.c19nc8no1.C17CCOC1.C47=O.CO5.C68.N46 |
C#CCN1C(=O)c2ccccc2NC1C1=Cc2ccccc2OC1 | 749672 | [C][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2] | N13C(=O)c2ccccc2NC1C1=Cc2ccccc2OC1.C#CC3 |
O=S(=O)(NCc1csc(-c2cccnc2)n1)c1cccs1 | 86004 | [O][=S][=Branch1][C][=O][Branch2][Ring1][Ring2][N][C][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][O][C][=C][C][=C][S][Ring1][Branch1] | O=S4(=O)c1cccs1.c15csc6n1.c16cccnc1.N34.C35 |
CCC(=O)Nc1cccc(NCC(=O)N2CCCCCC2)c1C | 898248 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][S][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][P][C] | c16cccc7c1C.N14CCCCCC1.CCC3=O.C5C4=O.N36.N57 |
CC(C)(C)c1nc2cc(NC(=O)c3ccncc3)ccc2o1 | 449774 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][#C][O][Ring2][Ring1][C] | c17nc2cc5ccc2o1.c16ccncc1.CC7(C)C.C46=O.N45 |
O=c1c2cnc(N3CCOCC3)nc2ccn1Cc1cccnc1 | 184790 | [O][=C][C][=C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][C][=C][N][Ring1][S][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | O=c1c2cnc4nc2ccn15.N14CCOCC1.c16cccnc1.C56 |
CCN(CCc1ccccc1)C(=O)NC(C)C1CCCO1 | 1227975 | [C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][O][Ring1][Branch1] | c18ccccc1.C17CCCO1.N245.C5C8.C23=O.C67C.CC4.N36 |
CC(NC(=O)C1CC(=O)N(c2ccc(Cl)cc2)C1)C1CC1 | 644787 | [C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=N][C][C][C][Ring1][Ring1] | C15CC(=O)N7C1.c17ccc(Cl)cc1.CC46.C35=O.C16CC1.N34 |
CC(=O)Nc1cc(C(=O)Nc2ccnn2C2CCCCC2)ccc1F | 861086 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring2][F] | c16cc7ccc1F.c15ccnn18.C18CCCCC1.CC3=O.C47=O.N36.N45 |
O=C(NCc1ccccn1)c1cc(-n2cnnn2)ccc1F | 1228510 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][C][=C][Ring1][O][F] | c15cc7ccc1F.c16ccccn1.n17cnnn1.O=C35.N34.C46 |
COC(=O)c1cccc(CSc2nnc(-c3ccco3)n2N)c1 | 1597111 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Ring1][#Branch2][N][=C][Ring2][Ring1][Ring1] | c16cccc7c1.c18nnc9n1N.c19ccco1.C46=O.CO4.C57.S58 |
Cc1nn(C)c2nc(N3CCCCC3CCn3cccn3)sc12 | 1473642 | [C][C][=N][N][Branch1][C][C][C][N][=C][Branch2][Ring1][C][N][C][C][C][C][C][Ring1][=Branch1][C][C][N][C][=C][C][=N][Ring1][Branch1][S][C][Ring2][Ring1][=Branch1][=Ring2][Ring1][C] | Cc1nn(C)c2nc4sc12.N14CCCCC16.n15cccn1.C6C5 |
Cc1cnn(CCC(=O)Nc2nnc(C(F)(F)F)s2)c1 | 1235634 | [C][C][C][=N][N][Branch2][Ring1][=Branch2][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][S][Ring1][=Branch2][C][=Ring2][Ring1][Ring1] | Cc1cnn5c1.c14nnc6s1.C5CC3=O.C6(F)(F)F.N34 |
CCOC1CCN(C(=O)c2cc(F)c(Cl)cc2Cl)CC1 | 823248 | [C][C][O][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl][C][C][Ring1][P] | c16cc(F)c(Cl)cc1Cl.C15CCN3CC1.C36=O.CC4.O45 |
CCc1cc(NC2CCCCNC2=O)nc(-c2ccccn2)n1 | 890867 | [C][C][C][=C][C][Branch1][N][N][C][C][C][C][C][N][C][Ring1][#Branch1][=O][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring2][Ring1][Branch1] | c15cc3nc6n1.C14CCCCNC1=O.c16ccccn1.CC5.N34 |
CCOC(=O)C1CCCN1S(=O)(=O)NCc1cn[nH]c1 | 499173 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=N][NH1][C][=Ring1][Branch1] | C15CCCN1S(=O)(=O)N4.c16cn[nH]c1.C25=O.CC3.O23.C46 |
C=CCCC(=O)N1CCC(S(=O)(=O)c2ccccc2)C1 | 1498678 | [C][=C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C] | N13CCC(S(=O)(=O)c2ccccc2)C1.C=CCCC3=O |
CCc1c(C)nc(SCC(=O)NC2CCCC2)[nH]c1=O | 105711 | [C][C][C][=C][Branch1][C][C][N][=C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][NH1][C][Ring1][P][=O] | c16c(C)nc7[nH]c1=O.C15CCCC1.C4C3=O.CC6.S47.N35 |
CC(C)COc1cccc(C(=O)NC(C(N)=O)C(C)(C)C)c1 | 1300202 | [C][C][Branch1][C][C][C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][P] | C5(C(N)=O)C(C)(C)C.c14cccc6c1.CC(C)C3.C26=O.O34.N25 |
CC(CO)NC(=O)NCC(C)(C)N1CCOCC1 | 1166354 | [C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1] | N16CCOCC1.C5C6(C)C.CC4CO.C23=O.N24.N35 |
CCCC(CC1CCCC1)C(=O)NCc1n[nH]c(=O)[nH]1 | 1281800 | [C][C][C][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=N][NH1][C][=Branch1][C][=O][NH1][Ring1][=Branch1] | CCCC(C5)C2=O.c14n[nH]c(=O)[nH]1.C15CCCC1.N23.C34 |
COc1ccc2ccc(Oc3ncccn3)cc2c1 | 1593214 | [C][O][C][=C][C][=C][C][=C][C][Branch1][#Branch2][O][C][=N][C][=C][C][=N][Ring1][=Branch1][=C][C][Ring1][=N][=C][Ring1][P] | c15ccc2ccc6cc2c1.c14ncccn1.CO5.O46 |
CC(C)(C)c1nc2cc(NC(=O)CNC(=O)c3ccco3)ccc2o1 | 439170 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][C][=C][Ring2][Ring1][C][O][Ring2][Ring1][Branch1] | c19nc2cc7ccc2o1.c18ccco1.CC9(C)C.C4(=O)C6.C58=O.N47.N56 |
CN1CCN(CC(=O)NCc2ccc(F)cc2)c2ccc(F)cc21 | 1022332 | [C][N][C][C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring2][Ring1][#Branch1] | CN1CCN4c2ccc(F)cc21.c16ccc(F)cc1.C4C3=O.N35.C56 |
CCN(CC)C(=O)CCC(=O)Oc1ccc(Br)cc1 | 1293627 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | C3(=O)CCC2=O.c14ccc(Br)cc1.N356.CC5.C6C.O24 |
CCn1nc(CC(C)C)cc1C(=O)N1CCc2c(nc[nH]c2=O)C1 | 976198 | [C][C][N][N][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][Branch2][N][=C][NH1][C][Ring1][=Branch1][=O][C][Ring1][O] | N13CCc2c(nc[nH]c2=O)C1.n15nc6cc14.C6C(C)C.C34=O.CC5 |
COc1ccc(F)c(NC(=O)CCCOc2ccccc2)c1 | 1305014 | [C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | c15ccc(F)c7c1.C3(=O)CCC4.c16ccccc1.CO5.N37.O46 |
Cc1ccc(C)c(OCC(=O)Nc2ccc3[nH]ncc3c2)c1 | 332751 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][=C][Ring2][Ring1][Branch1] | c17ccc2[nH]ncc2c1.Cc1ccc(C)c6c1.C5C4=O.O56.N47 |
CCCC(=O)N1CCC(C(=O)Nc2c(C)cccc2C(C)C)CC1 | 1667941 | [C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][Branch1][C][C][C][C][C][Ring2][Ring1][Ring1] | c15c7cccc1C.N13CCC6CC1.CCCC3=O.C46=O.C7(C)C.N45 |
CCCN1C(=O)CCC2CN(C(=O)CCc3cnn(C)c3)CCC21 | 1034633 | [C][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][C][Ring1][S][Ring2][Ring1][Branch1] | N15C(=O)CCC2CN4CCC21.c16cnn(C)c1.C4(=O)CC6.CCC5 |
CCN(C1CCN(C(C)C(=O)N(C)CCC#N)CC1)S(C)(=O)=O | 905689 | [C][C][N][Branch2][Ring1][O][C][C][C][N][Branch1][P][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][#N][C][C][Ring1][S][S][Branch1][C][C][=Branch1][C][=O][=O] | C17CCN4CC1.C4(C)C2=O.C5CC#N.S6(C)(=O)=O.N367.N25C.CC3 |
Cc1ccc2[nH]cc(CN(C)C(=O)Nc3nncs3)c2c1 | 364589 | [C][C][=C][C][=C][NH1][C][=C][Branch2][Ring1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1][C][Ring1][S][=C][Ring2][Ring1][Ring2] | Cc1ccc2[nH]cc8c2c1.c17nncs1.N46C.C45=O.C68.N57 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.