SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CN(Cc1cccc(Cl)c1)C(=O)C(N)c1ccccc1 | 1816012 | [C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14cccc(Cl)c1.c15ccccc1.C2(=O)C5N.CN23.C34 |
Cc1cccc(NC(=O)NC(C)c2cc(C)oc2C)c1 | 686708 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | Cc1cccc6c1.c17cc(C)oc1C.C34=O.C57C.N36.N45 |
Cn1c(N)c(C(=O)CN2CCOCC2)c(=O)n(C)c1=O | 332146 | [C][N][C][Branch1][C][N][=C][Branch1][=C][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring2][Ring1][C][=O] | Cn1c(N)c4c(=O)n(C)c1=O.N13CCOCC1.C4(=O)C3 |
CCn1c(Cc2ccccc2)nnc1SCC(=O)N1CCCCC1 | 38952 | [C][C][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][N][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | n15c6nnc18.c17ccccc1.N13CCCCC1.C4C3=O.CC5.C67.S48 |
CCN(C)C(=O)C1CC1c1ccccc1OC(F)(F)F | 1180225 | [C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][F] | c16ccccc13.O3C(F)(F)F.C15CC16.N24C.C25=O.CC4 |
CN(C(=O)c1ccc(Br)c(F)c1)c1nccs1 | 684538 | [C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][F][=C][Ring1][Branch2][C][=N][C][=C][S][Ring1][Branch1] | c14ccc(Br)c(F)c1.c13nccs1.CN23.C24=O |
Cc1cccc(N2CC(C(=O)N3CCCC(C)C3)CC2=O)c1 | 188288 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][C][Ring1][=C][=O][=C][Ring2][Ring1][Branch1] | Cc1cccc6c1.N16CC5CC1=O.N14CCCC(C)C1.C45=O |
Cc1noc(-c2ccccc2C(=O)Nc2cnccn2)n1 | 1563788 | [C][C][=N][O][C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][Ring2][Ring1][Ring2] | c16ccccc15.Cc1noc6n1.c14cnccn1.C35=O.N34 |
Cc1cccnc1NC(=O)c1cnc(CC(C)C)nc1N | 1140249 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Ring1][#Branch2][N] | c14cnc5nc1N.Cc1cccnc13.C5C(C)C.C24=O.N23 |
Cc1cccc(OCC(O)CNC(=O)NCc2ccc(C)s2)c1 | 785304 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][O][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | Cc1cccc6c1.c19ccc(C)s1.C5C(O)C7.C34=O.O56.N37.N48.C89 |
CCC=CCOC(=O)c1cnc2c(C)cccn2c1=O | 1916230 | [C][C][C][=C][C][O][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][C][=C][C][=C][N][Ring1][#Branch1][C][Ring1][O][=O] | c15cnc2c(C)cccn2c1=O.CCC=6.C=6C4.C35=O.O34 |
Cc1nc2ccc(NC(=O)Cc3c[nH]c4ccccc34)cc2o1 | 1060636 | [C][C][=N][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][O][Ring2][Ring1][=Branch1] | Cc1nc2ccc6cc2o1.c17c[nH]c2ccccc12.C5(=O)C7.N56 |
COc1ccc2c(c1)C(O)C(N1CCN(CCO)CC1)CO2 | 837743 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][=C][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][C][O][Ring1][P] | c13ccc2c(c1)C(O)C5CO2.N15CCN4CC1.C4CO.CO3 |
COc1cccc(OCC(=O)NCC#Cc2ccccc2F)c1 | 1521564 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring2][Ring1][Branch1] | C7C#Cc1ccccc1F.c15cccc6c1.C4C3=O.CO5.O46.N37 |
COCC(C)NC(=O)CSc1nnc(C)n1-c1ccccc1C | 205845 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | c17nnc(C)n16.c16ccccc1C.C3C4C.C2(=O)C5.CO3.N24.S57 |
Cc1ccc(C(=O)NC2CCS(=O)(=O)c3ccccc32)c(O)c1 | 344893 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][C][Branch1][C][O][=C][Ring2][Ring1][=Branch1] | N4C1CCS(=O)(=O)c2ccccc21.Cc1ccc5c(O)c1.C45=O |
Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)NCCCn1cccn1 | 409620 | [C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][N][C][=C][C][=N][Ring1][Branch1] | Cc1nn7c(C)c15.c17ccc(F)cc1.n16cccn1.C4CC6.C35=O.N34 |
CCc1ccc(S(=O)(=O)N(CCO)C2CCCC2)s1 | 571343 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][C][C][C][Ring1][Branch1][S][Ring1][P] | c16ccc(S4(=O)=O)s1.C15CCCC1.N345.C3CO.CC6 |
O=C(c1ccco1)N1CCc2ncnc(Oc3cccnc3)c2CC1 | 1518650 | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][=N][C][=N][C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][=N][C][C][Ring2][Ring1][C] | N14CCc2ncnc5c2CC1.c16cccnc1.c17ccco1.O=C47.O56 |
Nc1cccc(NC(=O)COc2cccc(Cl)c2Cl)c1 | 1622863 | [N][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][=C][Ring2][Ring1][Ring1] | c15cccc(Cl)c1Cl.Nc1cccc6c1.C3(=O)C4.N36.O45 |
CCNC(=O)c1cccc(C)c1OCc1nc(C)cs1 | 1312534 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1] | c16cccc(C)c14.c17nc(C)cs1.C26=O.CC5.N25.O34.C37 |
Cc1cc(C)cc(NS(=O)(=O)c2ccc(-c3cc(C)n[nH]3)o2)c1 | 349435 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C][=C][C][Branch1][C][C][=N][NH1][Ring1][=Branch1][O][Ring1][O][=C][Ring2][Ring1][=Branch1] | S4(=O)(=O)c1ccc6o1.Cc1cc5cc(C)c1.c16cc(C)n[nH]1.N45 |
Cn1nccc1NC(=O)c1ccc(O)c(Cl)c1 | 595602 | [C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2] | c14ccc(O)c(Cl)c1.Cn1nccc13.C24=O.N23 |
Cc1cnc(CCNC(=O)Nc2ccc(Cl)cc2)s1 | 1074953 | [C][C][=C][N][=C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring2][Ring1][C] | c16ccc(Cl)cc1.Cc1cnc7s1.C7C5.C34=O.N35.N46 |
COc1cccc(C(=O)NCCC(=O)NC(C)(C)C)c1 | 1609901 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][C] | c14cccc7c1.C5CC3=O.C6(C)(C)C.C27=O.CO4.N25.N36 |
COc1ccc(OC)c(CCNC(=O)C2CC=CCC2)c1 | 738541 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][S][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | c14ccc5c8c1.C17CC=CCC1.C8C6.C37=O.CO4.O5C.N36 |
CC1=C(C(N)=O)C(c2ccc(Cl)cc2)C(C(N)=O)=C(N)O1 | 819704 | [C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][C][N][O][Ring2][Ring1][Ring2] | CC1=C(C(N)=O)C3C(C(N)=O)=C(N)O1.c13ccc(Cl)cc1 |
CC1CN(C(=O)c2ccc3[nH]cnc3c2)c2ccccc21 | 1074972 | [C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | CC1CN4c2ccccc21.c15ccc2[nH]cnc2c1.C45=O |
Cc1ccc(N2CC(C(=O)Nc3ccccc3F)CCC2=O)cc1C | 1341737 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][C][Ring1][S][=O][C][=C][Ring2][Ring1][#Branch1][C] | Cc1ccc7cc1C.N17CC6CCC1=O.c15ccccc1F.C46=O.N45 |
COc1cc(NC(=O)c2cnc(C)nc2C)cc(OC)c1OC | 1879741 | [C][O][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][O][C] | c14cc7cc5c16.c18cnc(C)nc1C.C38=O.CO4.N37.O5C.O6C |
CCCn1c(=O)c2ccccc2n2c(SCCC#N)nnc12 | 192817 | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][=Branch1][S][C][C][C][#N][=N][N][=C][Ring2][Ring1][Ring1][Ring1][#Branch2] | n14c(=O)c2ccccc2n2c5nnc12.C3CC#N.CCC4.S35 |
CC(C)CCOC(C)C(=O)Nc1cccn(C)c1=O | 1062679 | [C][C][Branch1][C][C][C][C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][Branch1][C][C][C][Ring1][#Branch1][=O] | c15cccn(C)c1=O.CC(C)CC3.C4(C)C2=O.O34.N25 |
CCOc1ccc(C(=O)N(C)CCC#N)cc1OC | 1212174 | [C][C][O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][#N][C][=C][Ring1][=C][O][C] | c14ccc7cc15.C6CC#N.C27=O.N26C.CC3.O34.O5C |
CC(C)C(=O)Nc1ccc(NC(=O)OC(C)(C)C)nc1 | 902871 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][=C][Ring1][=C] | c17ccc6nc1.CC(C)C3=O.C5(C)(C)C.C24=O.N37.N46.O25 |
COc1ccccc1CNC(=O)c1cc(F)ccc1N | 485289 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N] | c15cc(F)ccc1N.c13ccccc16.C25=O.CO3.C46.N24 |
CC1(C)OC(N)=C(C(N)=O)C1c1ccc(Cl)cc1 | 104085 | [C][C][Branch1][C][C][O][C][Branch1][C][N][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | CC1(C)OC(N)=C(C(N)=O)C12.c12ccc(Cl)cc1 |
COc1ccc(OC)c(CSc2nnnn2-c2cccc(F)c2)c1 | 1781416 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch1][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring2][Ring1][=Branch1] | c13ccc4c6c1.c17cccc(F)c1.c18nnnn17.CO3.O4C.C56.S58 |
Cc1ccc(C2(O)CCN(C(=O)c3ccc(Cl)cn3)CC2)nc1 | 918546 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][Branch1][C][O][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][C][Ring1][S][N][=C][Ring2][Ring1][=Branch1] | C16(O)CCN4CC1.Cc1ccc6nc1.c15ccc(Cl)cn1.C45=O |
N#CC1CCN(C(=O)COc2cc(Cl)ccc2Cl)CC1 | 1821837 | [N][#C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][C][Ring2][Ring1][C] | N#CC1CCN3CC1.c15cc(Cl)ccc1Cl.C3(=O)C4.O45 |
Cc1cc(Cl)ccc1NC(=O)N1CCN(CCOCCO)CC1 | 1759062 | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch1][C][C][O][C][C][O][C][C][Ring1][N] | Cc1cc(Cl)ccc17.N13CCN6CC1.C23=O.C6C4.C5CO.N27.O45 |
O=C(CC1CCCCC1)N1CCN(C(=O)C2CCCO2)CC1 | 635249 | [O][=C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][C][Ring1][=N] | N13CCN4CC1.C16CCCCC1.C15CCCO1.O=C3C6.C45=O |
O=c1c2cc3c(cc2nnn1Cc1ccccc1F)OCCO3 | 433738 | [O][=C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][Ring1][=Branch1][N][=N][N][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][C][C][O][Ring2][Ring1][Ring1] | O=c1c2cc3c(cc2nnn14)OCCO3.c15ccccc1F.C45 |
Cc1nccc(N2CC(c3n[nH]c4ncccc34)C2)n1 | 1873732 | [C][C][=N][C][=C][C][Branch2][Ring1][=Branch1][N][C][C][Branch1][=C][C][=N][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring1][=N][=N][Ring2][Ring1][Ring1] | c16n[nH]c2ncccc12.Cc1nccc5n1.N15CC6C1 |
Cc1ccc2ncc(C(=O)NC(CCC#N)c3ccccc3)n2c1 | 1398362 | [C][C][C][=C][C][=N][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring1][C][=Ring2][Ring1][#Branch1] | Cc1ccc2ncc6n2c1.C57CCC#N.c17ccccc1.C46=O.N45 |
C=CCOc1ccc(C(=O)N2CCCC(n3nc(C)nc3C)C2)cc1 | 1010798 | [C][=C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][Branch1][N][N][N][=C][Branch1][C][C][N][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Branch1] | c16ccc7cc1.N14CCCC8C1.n18nc(C)nc1C.C=CC5.C47=O.O56 |
CC(=O)Nc1cc(NCC2=CCCOC2)ccc1F | 1351192 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch1][O][N][C][C][=C][C][C][O][C][Ring1][=Branch1][=C][C][=C][Ring1][=C][F] | c15cc6ccc1F.C4C1=CCCOC1.CC3=O.N35.N46 |
COC(=O)c1ccc(S(=O)(=O)NCc2cnn(C)c2)c(Cl)c1 | 1674095 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][C] | c16ccc(S5(=O)=O)c(Cl)c1.c17cnn(C)c1.C36=O.CO3.N45.C47 |
CCOc1cc2c(cc1O)C(c1ccncc1F)NCC2 | 1528459 | [C][C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C][Branch1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][F][N][C][C][Ring1][S] | c14cc2c(cc1O)C(c1ccncc1F)NCC2.CC3.O34 |
CCNC(=O)CNC(=O)Nc1cc(F)ccc1OC | 1425332 | [C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C] | c18cc(F)ccc15.C2(=O)C7.C34=O.CC6.N26.N37.N48.O5C |
Cc1cc(C)c(S(=O)(=O)NCC(=O)N(C)C)c(C)c1 | 1604120 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][C][=C][Ring2][Ring1][C] | Cc1cc(C)c(S4(=O)=O)c(C)c1.C3C2=O.N2(C)C.N34 |
Cc1ccccc1C(O)c1ccc2c(c1)CC(=O)N2C | 522452 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C] | c14ccc2c(c1)CC(=O)N2C.Cc1ccccc13.C34O |
COC(=O)c1cccc(OS(=O)(=O)c2cc(F)ccc2F)c1 | 342392 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C] | O4S(=O)(=O)c1cc(F)ccc1F.c15cccc4c1.C35=O.CO3 |
Cn1nc(CNC(=O)c2nc3ccccc3s2)cc1C1CC1 | 1499052 | [C][N][N][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][Ring2][Ring1][C][C][C][C][Ring1][Ring1] | c16nc2ccccc2s1.Cn1nc7cc18.C46=O.C18CC1.C57.N45 |
COCc1cc(=O)c(O)c(C(CC(=O)OC)C(C)C)o1 | 1501762 | [C][O][C][C][=C][C][=Branch1][C][=O][C][Branch1][C][O][=C][Branch1][S][C][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][O][Ring1][P] | c14cc(=O)c(O)c5o1.C5(CC2=O)C(C)C.CO3.C34.O2C |
COc1ccc(-n2cc(-c3ccccc3OC)nn2)cc1N | 1086235 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][N][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring1][N] | c14ccc6cc1N.c17ccccc15.n16cc7nn1.CO4.O5C |
Cc1nsc(NCCNS(=O)(=O)c2ccccc2)n1 | 1345799 | [C][C][=N][S][C][Branch2][Ring1][Ring2][N][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][C] | S5(=O)(=O)c1ccccc1.Cc1nsc6n1.C3C4.N36.N45 |
CCCN(C)C(=O)Nc1cc(C#N)ccc1OC(F)F | 1121100 | [C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][C][Branch1][C][F][F] | c16cc(C#N)ccc14.O4C(F)F.CCC5.N25C.C23=O.N36 |
CC1CC(C(=O)OCC2CCCN(C(=O)c3ccccc3)C2)CCO1 | 1925771 | [C][C][C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][O][C][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][C][C][O][Ring2][Ring1][Branch2] | CC1CC7CCO1.C19CCCN5C1.c18ccccc1.C47=O.C58=O.O46.C69 |
CCC(=O)N1CCC(C(=O)Nc2ccc(F)cc2)CC1 | 466538 | [C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][S] | N13CCC6CC1.c15ccc(F)cc1.CCC3=O.C46=O.N45 |
Cc1cc2c(cc1NC(=O)c1cccc(Cl)c1)n(C)c(=O)n2C | 196852 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1][C] | Cc1cc2c(cc14)n(C)c(=O)n2C.c15cccc(Cl)c1.C35=O.N34 |
C#CCCOc1ccc(CN2CC(C)OC(C(N)=O)C2)cc1 | 1419637 | [C][#C][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][C][Branch1][C][C][O][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][#Branch2][C][=C][Ring1][P] | N15CC6OC(C)C1.c14ccc7cc1.C#CCC3.C6(N)=O.O34.C57 |
COc1ccccc1NC(=O)C1CN(C(=O)c2cccs2)C1 | 963727 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][O] | c15ccccc16.C18CN4C1.c17cccs1.C38=O.C47=O.CO5.N36 |
C#Cc1cccc(NC(=O)C2CCN(C(=O)OC(C)(C)C)C2)c1 | 1889500 | [C][#C][C][=C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][=C][Ring2][Ring1][Branch1] | C#Cc1cccc7c1.C18CCN5C1.C6(C)(C)C.C48=O.C35=O.N47.O36 |
COC1(C)CC(NC(=O)CCn2ccccc2=O)C1(C)C | 1049485 | [C][O][C][Branch1][C][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][Ring1][P][Branch1][C][C][C] | C14(C)CC5C1(C)C.n16ccccc1=O.C3(=O)CC6.CO4.N35 |
CC(C)c1nnc(NC(=O)c2cc3ccccn3n2)s1 | 545797 | [C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][S][Ring1][P] | c16cc2ccccn2n1.c17nnc5s1.CC7C.C46=O.N45 |
CCCNc1c(F)cccc1C(=O)NC(C)C(C)C | 745867 | [C][C][C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][C][C] | c15c6cccc1F.C4(C)C(C)C.CCC3.C26=O.N35.N24 |
Cc1ccc(C(=O)NCc2ccccc2NS(C)(=O)=O)cn1 | 443986 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=N][Ring2][Ring1][Branch1] | Cc1ccc7cn1.c18ccccc16.S5(C)(=O)=O.C37=O.N34.C48.N56 |
CC(Sc1nc(-c2ccc(Cl)cc2)n[nH]1)C(N)=O | 403150 | [C][C][Branch2][Ring1][=Branch1][S][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][NH1][Ring1][N][C][Branch1][C][N][=O] | c15ccc(Cl)cc1.c14nc5n[nH]1.CC3C(N)=O.S34 |
COC(=O)C1C(NC(=O)C2CCCC2)CCN1C(C)=O | 171849 | [C][O][C][=Branch1][C][=O][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][C][N][Ring1][=N][C][Branch1][C][C][=O] | C17C6CCN15.C18CCCC1.C37=O.C48=O.C5(C)=O.CO3.N46 |
CC(C)C(=O)Nc1ccc(NC(=O)CCSc2ccccn2)cc1 | 1293121 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c16ccc7cc1.c18ccccn1.CC(C)C3=O.C4(=O)CC5.N36.N47.S58 |
CCCNC(=O)COc1nc(Cc2ccc(F)cc2)no1 | 1017591 | [C][C][C][N][C][=Branch1][C][=O][C][O][C][=N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][O][Ring1][=N] | c18ccc(F)cc1.c15nc7no1.C3(=O)C4.CCC6.N36.O45.C78 |
CCS(=O)(=O)N1CCN(C(=O)Nc2ccc(F)cc2C)CC1 | 944035 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][Ring1][P] | c16ccc(F)cc1C.N15CCN3CC1.CCS5(=O)=O.C34=O.N46 |
Cc1ccc(S(=O)(=O)NCc2nc3cccnc3n2C)cc1 | 627315 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][Ring2][Ring1][Branch1] | Cc1ccc(S5(=O)=O)cc1.c16nc2cccnc2n1C.N45.C46 |
Cc1cc(NC(=O)COC(=O)c2cccc(F)c2)no1 | 1768802 | [C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][O][Ring2][Ring1][Ring1] | c17cccc(F)c1.Cc1cc6no1.C4(=O)C5.C37=O.N46.O35 |
COc1ccc(C(=O)N2CC(c3nc4ccccc4[nH]3)C2)cc1 | 776734 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Ring1][=N][C][=C][Ring2][Ring1][Branch1] | c18nc2ccccc2[nH]1.c16ccc7cc1.N15CC8C1.C57=O.CO6 |
COc1cccc(OCCSc2nc(N)cc(=O)[nH]2)c1 | 1772421 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][O][C][C][S][C][=N][C][Branch1][C][N][=C][C][=Branch1][C][=O][NH1][Ring1][Branch2][=C][Ring2][Ring1][C] | c17nc(N)cc(=O)[nH]1.c14cccc5c1.C3C6.CO4.O35.S67 |
Cc1ncc2c(n1)CCN(C(=O)c1c(F)cccc1Cl)C2 | 868651 | [C][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][Ring1][P] | Cc1ncc2c(n1)CCN3C2.c14c(F)cccc1Cl.C34=O |
CCOC(=O)Cn1nc(C)c2c(C(F)(F)F)cc(C)nc21 | 229008 | [C][C][O][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Branch1][C][C][N][=C][Ring1][O][Ring1][#C] | n15nc(C)c2c6cc(C)nc21.C3(=O)C5.C6(F)(F)F.CC4.O34 |
Cc1ccc(C(=O)N2CCCC(C(=O)Oc3ccccc3C)C2)cc1 | 620047 | [C][C][=C][C][=C][Branch2][Ring1][=N][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][C][Ring1][S][C][=C][Ring2][Ring1][Branch2] | Cc1ccc8cc1.N15CCCC7C1.c16ccccc1C.C58=O.C47=O.O46 |
O=C(CCSc1ccccc1)Nc1nnc(-c2ccco2)o1 | 87367 | [O][=C][Branch1][N][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][Ring1][#Branch2] | c16ccccc1.c15nnc7o1.O=C3CC4.c17ccco1.S46.N35 |
Cc1ccc2[nH]c(CNC(C)c3cn4ncsc4n3)cc(=O)c2c1 | 1402003 | [C][C][=C][C][=C][NH1][C][Branch2][Ring1][Ring1][C][N][C][Branch1][C][C][C][=C][N][N][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2][=C][C][=Branch1][C][=O][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | Cc1ccc2[nH]c7cc(=O)c2c1.c18cn2ncsc2n1.C68C.C57.N56 |
CC(Sc1nc(N)cc(N)n1)C(=O)c1ccc(F)c(F)c1 | 100851 | [C][C][Branch1][S][S][C][=N][C][Branch1][C][N][=C][C][Branch1][C][N][=N][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c14nc(N)cc(N)n1.c13ccc(F)c(F)c1.CC2C3=O.S24 |
CN1CCOC(C(=O)Nc2ccc([S+](C)[O-])c(F)c2)C1 | 1482110 | [C][N][C][C][O][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][S+1][Branch1][C][C][O-1][C][Branch1][C][F][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring1] | c14ccc([S+](C)[O-])c(F)c1.CN1CCOC5C1.C35=O.N34 |
N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)c2ccco2)CC1 | 1599477 | [N][#C][C][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][C][=Ring1][#Branch2][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N] | N#Cc1nc6oc14.N14CCN3CC1.c16ccco1.c15ccco1.C35=O |
Cc1csc(C2CCCN(C(=O)CCCn3cccn3)C2)n1 | 1021315 | [C][C][=C][S][C][Branch2][Ring1][=Branch2][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][S][=N][Ring2][Ring1][Branch1] | C16CCCN4C1.Cc1csc6n1.C4(=O)CCC5.n15cccn1 |
COCC(C)NC(=O)c1c(C)nn(-c2ccccc2)c1C | 342679 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][C] | c16c(C)nn7c1C.c17ccccc1.C4C5C.C36=O.CO4.N35 |
Cc1c(Br)cccc1C(=O)NC(C)Cn1ccnc1 | 1730162 | [C][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][N][C][=C][N][=C][Ring1][Branch1] | Cc1c4cccc1Br.n15ccnc1.C3(C)C5.C24=O.N23 |
Cc1c(C(=O)OCC(=O)N(C)Cc2ccco2)oc2ccccc12 | 112108 | [C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][O][Ring1][Branch1][O][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][=Branch1] | Cc1c7oc2ccccc12.c18ccco1.C5C4=O.C37=O.N46C.O35.C68 |
COC(C(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1 | 831894 | [C][O][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16cccc7c1.c19ccccc1.C59C3=O.C48=O.C18CC1.CO5.N36.N47 |
CC(C)n1nc2c(cc1=O)CN(C(=O)c1ccc3c(c1)OCO3)CC2 | 1785060 | [C][C][Branch1][C][C][N][N][=C][C][=Branch1][=Branch1][=C][C][Ring1][=Branch1][=O][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2] | n16nc2c(cc1=O)CN4CC2.c15ccc2c(c1)OCO2.CC6C.C45=O |
CCC(C(=O)OC(C)C)n1c(=O)oc2ccc(CO)cc21 | 1083868 | [C][C][C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][Ring1][N] | n15c(=O)oc2ccc6cc21.CCC5C3=O.C4(C)C.O34.C6O |
CCOc1ccccc1C(=O)NCC(=O)Nc1cc(C)ccn1 | 349219 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=N][Ring1][#Branch1] | c15ccccc18.c17cc(C)ccn1.C6C3=O.C28=O.CC4.O45.N26.N37 |
Cn1nc(CNC(=O)C2(c3ccccc3)CCOCC2)cc1C1CC1 | 1499065 | [C][N][N][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C][C][Ring1][N][C][=C][Ring2][Ring1][Branch1][C][C][C][Ring1][Ring1] | Cn1nc7cc18.C169CCOCC1.c19ccccc1.C46=O.C18CC1.C57.N45 |
CC(=O)c1cccc(NC(=O)CSc2nnnn2C2CCCC2)c1 | 1589336 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][Branch1] | c16cccc5c1.c18nnnn17.C17CCCC1.C3(=O)C4.CC6=O.N35.S48 |
Cc1noc(C2CCN(C(=O)c3sccc3C)CC2)n1 | 549023 | [C][C][=N][O][C][Branch2][Ring1][#Branch1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C][C][C][Ring1][=C][=N][Ring2][Ring1][Ring1] | C16CCN4CC1.Cc1noc6n1.c15sccc1C.C45=O |
COC(=O)C1CCCN(C(=O)c2cccnc2N)C1 | 1251773 | [C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][Ring1][#C] | C15CCCN4C1.c16cccnc1N.C35=O.C46=O.CO3 |
CC(C)(CNC(=O)c1cc(F)ccc1F)N1CCOCC1 | 828201 | [C][C][Branch1][C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][N][C][C][O][C][C][Ring1][=Branch1] | c15cc(F)ccc1F.N13CCOCC1.CC3(C)C4.C25=O.N24 |
CC(C)C(C)NC(=O)NCc1nc(-c2ccccc2)cs1 | 1850289 | [C][C][Branch1][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O] | c17nc8cs1.c18ccccc1.CC(C)C5C.C34=O.N35.N46.C67 |
COCCOCC(=O)Nc1ccccc1-n1ccnc1 | 995996 | [C][O][C][C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1] | c16ccccc17.n17ccnc1.C5C2=O.C3C4.CO3.O45.N26 |
COCC(C)NC(=O)NCCSc1ccc(C)cc1 | 1051048 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][S][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c18ccc(C)cc1.C4C5C.C23=O.C6C7.CO4.N25.N36.S78 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.