SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
O=C(C1COCCO1)N1CCc2sccc2C1c1ccccc1 | 445728 | [O][=C][Branch1][=Branch2][C][C][O][C][C][O][Ring1][=Branch1][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | N13CCc2sccc2C1c1ccccc1.C14COCCO1.O=C34 |
COCC(C)NC(=O)c1ccccc1COc1ccccc1 | 480309 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccccc18.c15ccccc1.C3C6C.C27=O.CO3.N26.C48.O45 |
Cn1ncc2c(=O)n(Cc3noc(-c4ccc(Cl)cc4)n3)cnc21 | 605732 | [C][N][N][=C][C][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch1][C][C][=N][O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][N][C][=N][C][=Ring2][Ring1][Ring2][Ring2][Ring1][#Branch1] | Cn1ncc2c(=O)n5cnc21.c17ccc(Cl)cc1.c16noc7n1.C56 |
Cc1ccc(-c2ncco2)cc1NC(=O)NCCOCC(F)(F)F | 1323915 | [C][C][=C][C][=C][Branch1][Branch2][C][=N][C][=C][O][Ring1][Branch1][C][=C][Ring1][O][N][C][=Branch1][C][=O][N][C][C][O][C][C][Branch1][C][F][Branch1][C][F][F] | Cc1ccc9cc18.c19ncco1.C6C(F)(F)F.C34=O.C7C5.N38.N47.O56 |
Cc1ccccc1OCC(=O)NC1CCSc2ccccc21 | 1773282 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N3C1CCSc2ccccc21.Cc1ccccc15.C4C3=O.O45 |
Cc1cc(C(C#N)C(=O)c2cc(C3CC3)n(C(C)(C)C)n2)nc(C)n1 | 687458 | [C][C][=C][C][Branch2][Ring2][C][C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=Ring1][N][=N][C][Branch1][C][C][=N][Ring2][Ring1][Branch2] | Cc1cc6nc(C)n1.c14cc7n5n1.C6(C#N)C4=O.C5(C)(C)C.C17CC1 |
COC(=O)c1nc2ccccc2nc1Sc1ccc(N)cc1 | 782670 | [C][O][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][S][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1] | c14nc2ccccc2nc15.c16ccc(N)cc1.C34=O.CO3.S56 |
Cc1oc(C)c(C(=O)N2CCC(NS(C)(=O)=O)CC2)c1C | 1064675 | [C][C][O][C][Branch1][C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][O][C][=Ring2][Ring1][Ring1][C] | Cc1oc(C)c6c1C.N13CCC5CC1.S4(C)(=O)=O.C36=O.N45 |
CCOC(=O)Nc1nc2c(s1)CN(C(=O)c1ccccn1)CC2 | 1388866 | [C][C][O][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][#C] | c17nc2c(s1)CN5CC2.c18ccccn1.C34=O.C58=O.CC6.O36.N47 |
Cc1occc1CN(C)C(=O)C1(C#N)CCCCC1 | 592247 | [C][C][O][C][=C][C][=Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][C][C][C][C][Ring1][Branch2] | C14(C#N)CCCCC1.Cc1occc15.N23C.C24=O.C35 |
COc1cccc(CC(=O)N2CCN(C(=O)C3CCCO3)CC2)c1 | 635247 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][=Branch1] | c16cccc8c1.N14CCN5CC1.C17CCCO1.C8C4=O.C57=O.CO6 |
COc1cc(-c2noc(COc3ccc(C(C)=O)cc3)n2)ccn1 | 1050607 | [C][O][C][=C][C][Branch2][Ring1][N][C][=N][O][C][Branch2][Ring1][C][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][=N][Ring1][S][=C][C][=N][Ring2][Ring1][=Branch1] | c15cc9ccn1.c16ccc7cc1.c19noc8n1.C7(C)=O.CO5.C48.O46 |
Cc1ccc(S(=O)(=O)N(CCC#N)C2CCOCC2)c(Cl)c1 | 956192 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][#N][C][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][Branch1] | Cc1ccc(S4(=O)=O)c(Cl)c1.C15CCOCC1.C3CC#N.N345 |
CC(=O)c1c(C)[nH]c(C(=O)CSc2nc(=O)ccn2C2CC2)c1C | 945935 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][S][C][=N][C][=Branch1][C][=O][C][=C][N][Ring1][#Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Ring2][C] | c15c(C)[nH]c4c1C.c17nc(=O)ccn16.C4(=O)C3.CC5=O.C16CC1.S37 |
Cc1cccc(NC(=O)NCC(=O)NCCCO)c1 | 1559549 | [C][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][O][=C][Ring2][Ring1][C] | Cc1cccc7c1.C5C4=O.C6CCO.C23=O.N27.N35.N46 |
CCCn1c(=O)[nH]c(=O)c2cc(C(=O)NC(C)C)cnc21 | 405932 | [C][C][C][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][N][=C][Ring1][N][Ring2][Ring1][C] | n16c(=O)[nH]c(=O)c2cc5cnc21.CCC6.C35=O.C4(C)C.N34 |
Cc1ccc(NC(=O)CCN(C(=O)c2cc(C)oc2C)C(C)C)cc1 | 468017 | [C][C][=C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch2] | Cc1ccc7cc1.c18cc(C)oc1C.C3(=O)CC5.N456.C48=O.C6(C)C.N37 |
COc1cccc(OCc2c(CO)nnn2C(C)C)c1 | 841293 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][O][C][C][=C][Branch1][Ring1][C][O][N][=N][N][Ring1][#Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][C] | c14cccc5c1.c17c8nnn16.C6(C)C.CO4.O35.C37.C8O |
Cc1ccc(S(C)(=O)=O)cc1C(=O)Nc1cccc2cccnc12 | 269675 | [C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1] | Cc1ccc(S(C)(=O)=O)cc15.c14cccc2cccnc12.C35=O.N34 |
Nc1ccccc1C(=O)NCCc1cccc(F)c1 | 459006 | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | Nc1ccccc14.c15cccc(F)c1.C24=O.C3C5.N23 |
COc1ccccc1OC(=O)Cn1nc2n(c1=O)CCCCC2 | 1221434 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][N][N][=C][N][Branch1][Branch1][C][Ring1][Branch1][=O][C][C][C][C][C][Ring1][=Branch2] | n16nc2n(c1=O)CCCCC2.c14ccccc15.C3(=O)C6.CO4.O35 |
CCOc1ccccc1C(=O)Nc1nnc(C(F)(F)F)s1 | 1762529 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][S][Ring1][=Branch2] | c14ccccc16.c15nnc7s1.C7(F)(F)F.C26=O.CC3.O34.N25 |
O=C(NCCOc1cccnc1)C1CC(=O)N(CC(F)(F)F)C1 | 1878478 | [O][=C][Branch1][=N][N][C][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O] | C16CC(=O)N7C1.c14cccnc1.C7C(F)(F)F.O=C26.C5C3.N25.O34 |
Cc1ccccc1NC(=O)c1ccc2c(c1)C(=O)CCCO2 | 1174596 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][O][Ring1][=Branch2] | c15ccc2c(c1)C(=O)CCCO2.Cc1ccccc14.C35=O.N34 |
CCc1cc(CN(C)C(=O)c2n[nH]c(N)n2)on1 | 972778 | [C][C][C][C][=C][Branch2][Ring1][Ring2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=N][NH1][C][Branch1][C][N][=N][Ring1][=Branch1][O][N][=Ring1][S] | c16cc7on1.c15n[nH]c(N)n1.N34C.C35=O.CC6.C47 |
O=C(NCCOCCO)c1c(Cl)cccc1Cl | 734299 | [O][=C][Branch1][Branch2][N][C][C][O][C][C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl] | c16c(Cl)cccc1Cl.O=C26.C5C3.C4CO.N25.O34 |
Cc1ccccc1-n1c(C)cc(=O)n(-c2ccccc2C)c1=O | 822015 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][=O] | n13c(C)cc(=O)n4c1=O.Cc1ccccc13.c14ccccc1C |
O=C(c1ccnc(OC2CCC2)c1)N1CCC(N2CCNC2=O)CC1 | 1375611 | [O][=C][Branch2][Ring1][C][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O][N][C][C][C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][C][C][Ring1][N] | c16ccnc4c1.N13CCC7CC1.N17CCNC1=O.C15CCC1.O=C36.O45 |
CC(=O)Nc1cccc(NC(=O)c2sccc2OC(F)F)c1 | 948142 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][O][C][Branch1][C][F][F][=C][Ring2][Ring1][C] | c16cccc7c1.c18sccc15.O5C(F)F.CC3=O.C48=O.N36.N47 |
CC(Oc1ccccc1C#N)C(=O)Nc1cc(Cl)ccc1O | 907541 | [C][C][Branch1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O] | c14ccccc1C#N.c15cc(Cl)ccc1O.CC3C2=O.O34.N25 |
Cn1cc(C(=O)Nc2ccc(Cl)cc2)c(=O)c2cccc(Cl)c21 | 515880 | [C][N][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Ring2][Ring1][=Branch1] | Cn1cc5c(=O)c2cccc(Cl)c21.c14ccc(Cl)cc1.C35=O.N34 |
CS(=O)(=O)c1cccnc1C1CCN(C(=O)c2cccnc2)CC1 | 1785367 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=C] | CS(=O)(=O)c1cccnc15.C15CCN3CC1.c14cccnc1.C34=O |
CC(C)N1CCC(Sc2nncc3ccccc23)C1=O | 1550261 | [C][C][Branch1][C][C][N][C][C][C][Branch1][S][S][C][=N][N][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring1][S][=O] | c15nncc2ccccc12.N14CCC6C1=O.CC4C.S56 |
CC(NC(=O)NCc1ccnc(-n2cccn2)c1)C1CCCO1 | 1831994 | [C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O][C][C][C][C][O][Ring1][Branch1] | c18ccnc9c1.n19cccn1.C17CCCO1.CC57.C34=O.N35.N46.C68 |
CCC1COCCN1Cc1cccc(OC)c1OC(C)C | 1418507 | [C][C][C][C][O][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][Branch1][C][C][C] | c17cccc3c14.C16COCCN15.C2(C)C.CC6.C57.O3C.O24 |
Cc1ccc(NC(=O)C(C)Sc2nnc3ccccn23)cc1 | 59043 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | c17nnc2ccccn12.Cc1ccc6cc1.C4(=O)C5C.N46.S57 |
CCOc1ccc(NC(=O)C(C)Oc2ccccc2C(N)=O)cc1 | 276365 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][Branch1] | c16ccc8cc1.c17ccccc19.C3(=O)C5C.C9(N)=O.CC4.O46.N38.O57 |
Cc1nonc1C(=O)Nc1ccc2ccccc2c1 | 11709 | [C][C][=N][O][N][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c14ccc2ccccc2c1.Cc1nonc15.C35=O.N34 |
CC1CN(CC(O)c2ccc(Br)cc2)C(C)CO1 | 953729 | [C][C][C][N][Branch1][P][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Branch1][C][C][C][O][Ring1][P] | CC1CN3C(C)CO1.c14ccc(Br)cc1.C3C4O |
Cc1[nH]c(-c2cccc(Cl)c2)nc1C(=O)Nc1ncnn1C | 1332942 | [C][C][NH1][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][C][=Ring1][N][C][=Branch1][C][=O][N][C][=N][C][=N][N][Ring1][Branch1][C] | Cc1[nH]c6nc15.c16cccc(Cl)c1.c14ncnn1C.C35=O.N34 |
O=C(NCc1ccc(Cl)cc1)NCc1ccccn1 | 192570 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c17ccc(Cl)cc1.c16ccccn1.O=C23.N24.C47.N35.C56 |
O=C(c1ccco1)N1CC2c3ccccc3C(N3CCOCC3)C2C1 | 1517562 | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][#C][C][Ring2][Ring1][C] | N14CC2c3ccccc3C(N3CCOCC3)C2C1.c15ccco1.O=C45 |
Cc1ccc(NC(=O)Cc2cccs2)cc1S(N)(=O)=O | 165252 | [C][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][#C][S][Branch1][C][N][=Branch1][C][=O][=O] | Cc1ccc4cc1S(N)(=O)=O.c15cccs1.C3(=O)C5.N34 |
O=C(NCC(O)(c1ccccc1)C1CC1)c1cccs1 | 967482 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][S][Ring1][Branch1] | c16ccccc1.C3C56O.c14cccs1.O=C24.C15CC1.N23 |
O=C(Cn1c(=O)oc2ccccc21)Nc1ccc(Br)cc1 | 13619 | [O][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | n15c(=O)oc2ccccc21.c14ccc(Br)cc1.O=C3C5.N34 |
O=C(NCc1ncc(-c2ccccc2)o1)c1ccc(-n2cccn2)cc1 | 639130 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O] | c15ccc7cc1.c16ncc8o1.c18ccccc1.n17cccn1.O=C35.N34.C46 |
CC(=O)NCCCNC(=O)N1CC=C(c2ccccc2Cl)CC1 | 1442089 | [C][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][N][C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][=N] | N15CC=C(c2ccccc2Cl)CC1.C6CC7.CC3=O.C45=O.N36.N47 |
CC(OC(=O)Cc1ccc(F)c(F)c1)c1cccnc1 | 1316082 | [C][C][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1] | c15ccc(F)c(F)c1.c14cccnc1.C2(=O)C5.CC34.O23 |
O=C(CNC(=O)c1cnc2ccsc2c1)NC1CCCCC1 | 1167360 | [O][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][S][C][Ring1][Branch1][=C][Ring1][=Branch2][N][C][C][C][C][C][C][Ring1][=Branch1] | c17cnc2ccsc2c1.C16CCCCC1.O=C3C5.C47=O.N45.N36 |
Cc1oc(C(=O)NCCc2cccc(F)c2)cc1S(N)(=O)=O | 1307355 | [C][C][O][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][C][=Ring1][P][S][Branch1][C][N][=Branch1][C][=O][=O] | Cc1oc5cc1S(N)(=O)=O.c16cccc(F)c1.C35=O.C4C6.N34 |
COC(=O)c1ccc(S(=O)(=O)N(Cc2cnn(C)c2)C(C)C)o1 | 948339 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Branch1][C][C][C][O][Ring2][Ring1][Ring1] | c17ccc(S6(=O)=O)o1.c18cnn(C)c1.C37=O.N456.C5(C)C.CO3.C48 |
NC(=O)c1n[nH]c2ccc(NC(=O)Cc3ccc(Cl)cc3)cc12 | 1910479 | [N][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2][Ring1][P] | c16n[nH]c2ccc5cc12.c17ccc(Cl)cc1.C4(=O)C7.NC6=O.N45 |
COCC(=O)NC(c1ccc(Cl)cc1)C(F)(F)F | 999040 | [C][O][C][C][=Branch1][C][=O][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F] | c15ccc(Cl)cc1.C45C(F)(F)F.C3C2=O.CO3.N24 |
CN(Cc1ccc2c(c1)OCO2)C(=O)c1cccc(-n2cccn2)n1 | 1184561 | [C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=N][Ring1][O] | c16ccc2c(c1)OCO2.c15cccc7n1.n17cccn1.CN34.C35=O.C46 |
O=S(=O)(NCC1(c2cccs2)CCOCC1)C1CC1 | 511700 | [O][=S][=Branch1][C][=O][Branch2][Ring1][Ring2][N][C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C][O][C][C][Ring1][O][C][C][C][Ring1][Ring1] | C156CCOCC1.O=S4(=O)C1CC1.c16cccs1.N34.C35 |
Cc1cc(C)nc(NC(=O)N2CCN(c3ncccn3)CC2)c1 | 1563389 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][=C][Ring2][Ring1][=Branch1] | Cc1cc6nc(C)c1.N15CCN7CC1.c17ncccn1.C45=O.N46 |
COc1ccccc1C(=O)NCC1CC(=O)N(c2ccc(C)cc2)C1 | 184576 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][=N] | c14ccccc16.C17CC(=O)N8C1.c18ccc(C)cc1.C36=O.CO4.N35.C57 |
CCn1cc(NC(C)C(=O)N2CCN(c3ncccn3)CC2)cn1 | 1549924 | [C][C][N][C][=C][Branch2][Ring1][N][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][=N][Ring2][Ring1][=Branch1] | N14CCN6CC1.n18cc7cn1.c16ncccn1.C5(C)C4=O.CC8.N57 |
CC(C)n1c(CN2CCOCC2)nc2ccccc21 | 322959 | [C][C][Branch1][C][C][N][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S] | n14c5nc2ccccc21.N13CCOCC1.CC4C.C35 |
CC(C)CN(CC(O)c1ccc(F)cc1)C(=O)c1cccn1C | 1219675 | [C][C][Branch1][C][C][C][N][Branch1][P][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C] | c16ccc(F)cc1.c15cccn1C.CC(C)C3.C4C6O.N234.C25=O |
Cc1cc(C(=O)N2CCN(CCOC(C)C)CC2)c(C)o1 | 1840360 | [C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][C][O][C][Branch1][C][C][C][C][C][Ring1][N][=C][Branch1][C][C][O][Ring2][Ring1][Ring2] | Cc1cc7c(C)o1.N13CCN6CC1.C37=O.C6C4.C5(C)C.O45 |
CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCCCCC2)cc1 | 275505 | [C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][#C] | S5(=O)(=O)c1ccc6cc1.N13CCCCCC1.CC4C.C36=O.N45 |
CN(CCOCC1CC1)C(=O)NCc1cc(F)ccc1F | 1295352 | [C][N][Branch1][#Branch2][C][C][O][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | c19cc(F)ccc1F.CN26.C6C4.C18CC1.C23=O.O45.C58.N37.C79 |
CCCOc1cccc(C(=O)Nc2ccccc2-n2cnnn2)c1 | 1222374 | [C][C][C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=N][Ring1][Branch1][=C][Ring2][Ring1][Ring2] | c15cccc7c1.c16ccccc18.n18cnnn1.CCC4.C37=O.O45.N36 |
CN(Cc1cnn(C)c1)C(=O)C1COc2ccc(F)cc2C1 | 1382261 | [C][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][O] | C15COc2ccc(F)cc2C1.c16cnn(C)c1.CN34.C35=O.C46 |
Cn1nccc1CN1CCC(C(F)(F)F)(C(F)(F)F)C1 | 1444789 | [C][N][N][=C][C][=C][Ring1][Branch1][C][N][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=N] | N12CCC45C1.Cn1nccc13.C4(F)(F)F.C5(F)(F)F.C23 |
CCN(CC)C(=O)CN1CCN(c2ccc3c(c2)OCO3)C1=O | 686045 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][C][C][N][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring1][=C][=O] | c18ccc2c(c1)OCO2.N17CCN8C1=O.C4(=O)C7.N456.CC5.C6C |
CC(C)Oc1ccc(-c2ccc(C(N)=O)c(N)n2)cc1 | 1133374 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][N][=N][Ring1][#Branch2][C][=C][Ring1][S] | c16ccc5c(N)n1.c14ccc6cc1.CC3C.C5(N)=O.O34 |
CC(C)c1ccc(C(=O)NCC2CN3CCCC3CO2)cc1 | 815765 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][Ring1][Branch1][C][O][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1] | C17CN2CCCC2CO1.c18ccc6cc1.CC8C.C46=O.N45.C57 |
C=CCNC(=O)CN1CCN(c2ccc(C)cc2)C1=O | 685368 | [C][=C][C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][N][=O] | N15CCN6C1=O.c16ccc(C)cc1.C3(=O)C5.C=CC4.N34 |
CN(C)C(CNC(=O)c1cnccn1)c1cccs1 | 394497 | [C][N][Branch1][C][C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1] | c15cnccn1.c16cccs1.C36C4.CN3C.C25=O.N24 |
CCn1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CCC3)n1 | 22876 | [C][C][N][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][S][C][=C][Branch1][#Branch2][C][=Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C][C][Ring1][#Branch2][=N][Ring2][Ring1][Ring2] | c16sc2c(c18)CCC2.n19ccc7n1.C57=O.C48=O.CC9.N56.O4C |
CC(NC(=O)c1ccco1)c1nc(-c2ccc(C#N)cn2)no1 | 1379799 | [C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=N][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][=N][O][Ring1][=N] | c17ccc(C#N)cn1.c16nc7no1.c15ccco1.CC46.C35=O.N34 |
Cc1noc(C)c1COc1ccccc1C(=O)NCCCO | 1553020 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][O] | Cc1noc(C)c17.c14ccccc16.C5CCO.C26=O.C37.O34.N25 |
CC(C)CCC(C)NC(=O)N1CCN(C(=O)c2ccoc2)CC1 | 1824688 | [C][C][Branch1][C][C][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C][Ring1][=N] | CC(C)CCC6C.N14CCN5CC1.c17ccoc1.C34=O.C57=O.N36 |
O=C(Cn1ccc(=O)[nH]c1=O)NCc1ccccc1OC(F)(F)F | 1787585 | [O][=C][Branch1][=C][C][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][F] | n15ccc(=O)[nH]c1=O.c16ccccc13.O3C(F)(F)F.O=C2C5.N24.C46 |
CCn1nnnc1-c1cccc(C(=O)N2CCCCCC2)c1 | 542973 | [C][C][N][N][=N][N][=C][Ring1][Branch1][C][=C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][#C] | c16cccc4c1.N13CCCCCC1.n15nnnc16.C34=O.CC5 |
Cc1ccc(NC(=O)NC(C)(C)c2nc(C)c(C)s2)c(F)c1 | 1712041 | [C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1][C][Branch1][C][F][=C][Ring2][Ring1][Branch1] | Cc1ccc6c(F)c1.c17nc(C)c(C)s1.C57(C)C.C34=O.N36.N45 |
CCc1ccc(C(=O)N2CCC(C)(C(=O)OC)C2)o1 | 1900309 | [C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][#Branch2][O][Ring1][P] | N14CCC6(C)C1.c17ccc5o1.C45=O.C36=O.CC7.O3C |
CC(N(C)C(=O)Nc1cccc(N2CCOC2=O)c1)C1(C)CC1 | 1076839 | [C][C][Branch2][Ring1][N][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][=C][Ring1][N][C][Branch1][C][C][C][C][Ring1][Ring2] | c16cccc8c1.N18CCOC1=O.C17(C)CC1.CC57.N35C.C34=O.N46 |
O=c1n(Cc2ccc(C(F)(F)F)cc2)nc2ncccn12 | 960875 | [O][=C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][=C][N][=C][C][=C][N][Ring2][Ring1][Ring2][Ring1][=Branch1] | O=c1n3nc2ncccn12.c14ccc5cc1.C5(F)(F)F.C34 |
CN(C(=O)CCc1ccccc1Br)c1cccc(C#N)c1 | 852005 | [C][N][Branch1][S][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | c13cccc(C#N)c1.c14ccccc1Br.C2(=O)CC4.CN23 |
COc1ccc(NC(=O)CSc2nncn2C)c(C)c1 | 434718 | [C][O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Ring1][Branch1][C][C][Branch1][C][C][=C][Ring2][Ring1][C] | c14ccc6c(C)c1.c17nncn1C.C3(=O)C5.CO4.N36.S57 |
O=C(Nc1ccc(OC(F)(F)F)cc1)c1cncs1 | 352018 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][=C][N][=C][S][Ring1][Branch1] | c14ccc3cc1.O3C(F)(F)F.c15cncs1.O=C25.N24 |
CC(=O)Oc1ccc(NC(=O)CSc2nc(C)cc(=O)[nH]2)cc1 | 178751 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=C][C][=Branch1][C][=O][NH1][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1] | c18nc(C)cc(=O)[nH]1.c15ccc7cc1.C4(=O)C6.CC3=O.O35.N47.S68 |
COC(=O)C1CCCN(C(=O)c2cccc(S(C)(=O)=O)c2)C1 | 991316 | [C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2][C][Ring2][Ring1][C] | c16cccc(S(C)(=O)=O)c1.C15CCCN4C1.C35=O.C46=O.CO3 |
CCCOc1cccc(NCc2nnc(CC)o2)c1 | 1110183 | [C][C][C][O][C][=C][C][=C][C][Branch1][=C][N][C][C][=N][N][=C][Branch1][Ring1][C][C][O][Ring1][#Branch1][=C][Ring1][#C] | c14cccc6c1.c17nnc8o1.CCC3.O34.N56.C57.C8C |
Cc1ccc(=O)n(Cc2cc(C#CCO)cs2)n1 | 834488 | [C][C][C][=C][C][=Branch1][C][=O][N][Branch1][#C][C][C][=C][C][Branch1][Branch1][C][#C][C][O][=C][S][Ring1][=Branch2][N][=Ring1][P] | c14cc(C#CCO)cs1.Cc1ccc(=O)n3n1.C34 |
O=C(Cc1ccc[nH]1)Nc1cccc(NC(=O)c2ccccc2)c1 | 1375442 | [O][=C][Branch1][=Branch2][C][C][=C][C][=C][NH1][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C] | c15cccc6c1.c17ccccc1.c18ccc[nH]1.O=C3C8.C47=O.N35.N46 |
O=C1OCCN1Cc1c(F)ccc(Cl)c1Cl | 1471839 | [O][=C][O][C][C][N][Ring1][Branch1][C][C][=C][Branch1][C][F][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl] | c13c(F)ccc(Cl)c1Cl.O=C1OCCN12.C23 |
Cc1nc2ccc(C(=O)Nc3c(C(N)=O)n[nH]c3C)cc2nc1C | 816008 | [C][C][=N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=N][NH1][C][=Ring1][Branch2][C][C][=C][Ring2][Ring1][C][N][=C][Ring2][Ring1][=Branch1][C] | Cc1nc2ccc7cc2nc1C.c15c6n[nH]c1C.C47=O.C6(N)=O.N45 |
COc1ccc(F)cc1NC(=O)C(C)c1cccs1 | 1445361 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][C][=C][S][Ring1][Branch1] | c13ccc(F)cc14.C2(=O)C5C.c15cccs1.CO3.N24 |
O=C(CCOc1cccc(Cl)c1)NC1CCCc2occc21 | 1559536 | [O][=C][Branch1][#C][C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][C][C][C][O][C][=C][C][=Ring1][Branch1][Ring1][=Branch2] | N3C1CCCc2occc21.c15cccc(Cl)c1.O=C3CC4.O45 |
CC(OCc1ccccc1)C(=O)N1CCC(Oc2ccccc2)CC1 | 766524 | [C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | N13CCC6CC1.c18ccccc1.c17ccccc1.CC4C3=O.O45.C58.O67 |
Cc1nn(C)c(C)c1C1CCCN1C(=O)c1cc[nH]n1 | 1010457 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1] | Cc1nn(C)c(C)c14.C14CCCN12.c13cc[nH]n1.C23=O |
Cc1ccc(NC(=O)N(C)C)c(C(=O)N2CCCC2)c1 | 1064052 | [C][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][Ring1] | Cc1ccc6c7c1.N15CCCC1.C34=O.N4(C)C.C57=O.N36 |
c1ccc2c(c1)ncn2CCOCCOc1ccc2c(c1)CCC2 | 251367 | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][N][Ring1][=Branch1][C][C][O][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | c1ccc2c(c1)ncn27.c16ccc2c(c1)CCC2.C7C3.C4C5.O34.O56 |
COc1ccc(NC(=O)Cc2ccc(F)cc2)c(C(=O)NC2CC2)c1 | 992335 | [C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | c15ccc6c8c1.c19ccc(F)cc1.C3(=O)C9.C48=O.C17CC1.CO5.N36.N47 |
O=C(CNC(=O)Cc1cccc(F)c1)NCC1Cc2ccccc2O1 | 1665770 | [O][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | C17Cc2ccccc2O1.c18cccc(F)c1.O=C3C5.C4(=O)C8.N45.N36.C67 |
Cc1oc(-c2ccsc2)nc1CC(=O)NC(C)Cc1ccco1 | 930258 | [C][C][O][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][C][=Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][C][=C][O][Ring1][Branch1] | Cc1oc7nc15.c17ccsc1.c16ccco1.C5C3=O.C4(C)C6.N34 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.