SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCOc1ncc(NC(=O)c2ccccn2)c(OCC)n1 | 1498853 | [C][C][O][C][=N][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][Ring2][O][C][C][=N][Ring2][Ring1][C] | c16ncc8c7n1.c19ccccn1.C39=O.CC4.O46.N38.O57.C5C |
CCCC(NC(=O)Cc1ccccc1)C(=O)N1CCN(C(C)C)CC1 | 1684711 | [C][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][=Branch2] | CCCC4C3=O.N13CCN5CC1.c16ccccc1.C2(=O)C6.C5(C)C.N24 |
O=C(CN1CCN(c2ccccc2F)C1=O)NCCc1ccncc1 | 1660700 | [O][=C][Branch2][Ring1][Branch1][C][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][N][=O][N][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | N15CCN7C1=O.c17ccccc1F.c16ccncc1.O=C3C5.C4C6.N34 |
COCCCN(C)C(=O)Nc1cc(C(F)(F)F)c[nH]c1=O | 906234 | [C][O][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][NH1][C][Ring1][#Branch2][=O] | c16cc7c[nH]c1=O.C4CC5.C7(F)(F)F.N25C.C23=O.CO4.N36 |
CN(C)C(=O)C1CCCN1S(=O)(=O)c1cccc(Cl)c1 | 1800052 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | S3(=O)(=O)c1cccc(Cl)c1.C14CCCN13.CN2C.C24=O |
Brc1cccnc1SCCOCC1CCCO1 | 1215096 | [Br][C][=C][C][=C][N][=C][Ring1][=Branch1][S][C][C][O][C][C][C][C][C][O][Ring1][Branch1] | Brc1cccnc16.C15CCCO1.C4C2.S46.O23.C35 |
NC(=O)c1cccc(CNC(=O)N2CCCC(O)C2)c1 | 999661 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][C][Ring1][#Branch1][=C][Ring1][P] | c16cccc7c1.N14CCCC(O)C1.NC6=O.C34=O.C57.N35 |
CCC(C)NC(=O)Nc1ccccc1C(=O)N1CC(C)CC(C)C1 | 590973 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Branch1][C][C][C][Ring1][Branch2] | N14CC(C)CC(C)C1.c16ccccc17.CCC5C.C23=O.C47=O.N25.N36 |
COc1ccc(C(NCC(F)(F)F)C(N)=O)cc1OC | 497037 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][Branch1][O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][N][=O][C][=C][Ring1][S][O][C] | c12ccc6cc13.C46C(N)=O.C5C(F)(F)F.CO2.N45.O3C |
CC(C)C(=O)N1CCCC(n2nc(-c3cccs3)ccc2=O)C1 | 1873141 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Ring1][N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][Ring1][O][=O][C][Ring2][Ring1][C] | n15nc6ccc1=O.N14CCCC5C1.CC(C)C4=O.c16cccs1 |
Cc1nnc(C(C)NC(C)c2cnn(Cc3ccccc3)c2)o1 | 1562321 | [C][C][=N][N][=C][Branch2][Ring1][N][C][Branch1][C][C][N][C][Branch1][C][C][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][O][Ring2][Ring1][=Branch1] | Cc1nnc7o1.c18cnn6c1.c19ccccc1.C47C.C58C.N45.C69 |
O=C(NCc1cccnc1)c1cn(Cc2ccc(F)cc2)nn1 | 1859683 | [O][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=N][Ring1][=N] | c18ccc(F)cc1.c17cccnc1.c15cn6nn1.O=C35.N34.C47.C68 |
Cn1cc(Cl)cc1CNC(=O)N1CCCC(C2(C)OCCO2)C1 | 1926181 | [C][N][C][=C][Branch1][C][Cl][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][O][C][Branch1][C][C][O][C][C][O][Ring1][=Branch1][C][Ring1][N] | Cn1cc(Cl)cc16.N14CCCC7C1.C17(C)OCCO1.C34=O.C56.N35 |
O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1F | 1612913 | [O][=C][Branch2][Ring1][C][N][C][=C][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c14ccc2[nH]c(=O)[nH]c2c1.c15ccccc1F.O=C35.N34 |
COc1ccccc1N1CC(C(=O)N2CCCCC2)CC1=O | 515088 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=N][=O] | c14ccccc16.N16CC5CC1=O.N13CCCCC1.C35=O.CO4 |
O=C(NCC1CCCC1)c1ccc(-c2cnco2)cc1 | 1536018 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][Branch2][C][=C][N][=C][O][Ring1][Branch1][C][=C][Ring1][O] | c15ccc7cc1.C16CCCC1.c17cnco1.O=C35.N34.C46 |
Cc1nn(C)c2ncc(NC(=O)N3CCOCC3)cc12 | 1831417 | [C][C][=N][N][Branch1][C][C][C][=N][C][=C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][Ring1][#C] | Cc1nn(C)c2ncc6cc12.N15CCOCC1.C45=O.N46 |
Nc1cccc(OCCC(=O)Nc2ccccc2)c1 | 1816614 | [N][C][=C][C][=C][C][Branch1][P][O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C] | Nc1cccc5c1.c16ccccc1.C4CC3=O.O45.N36 |
CCCCNC(=O)C1CCN(C(=O)c2c[nH]c3cccc(F)c23)CC1 | 1382381 | [C][C][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][Ring2][Ring1][C] | c18c[nH]c2cccc(F)c12.C17CCN5CC1.CCCC6.C47=O.C58=O.N46 |
Cc1ccc(C(=O)N2CCCC2C(=O)NC2CCCC2)cc1 | 1679873 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1] | Cc1ccc7cc1.N13CCCC16.C15CCCC1.C37=O.C46=O.N45 |
CN(C(=O)c1ccccc1-n1cccn1)c1ccc(F)cc1 | 762897 | [C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14ccccc15.c13ccc(F)cc1.n15cccn1.CN23.C24=O |
CC(=O)Nc1ccc(F)c(NC(=O)NCC(=O)N2CCCC2)c1 | 1825687 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][Ring1] | c18ccc(F)c9c1.N16CCCC1.C7C6=O.CC3=O.C45=O.N38.N49.N57 |
CCN(CC(=O)NCc1cccs1)S(=O)(=O)c1cccs1 | 152227 | [C][C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | S6(=O)(=O)c1cccs1.c17cccs1.C4C2=O.N346.CC3.N25.C57 |
NC(=O)NC(Cc1ccccc1)C(=O)Nc1ccc(C(N)=O)cc1 | 359018 | [N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2] | c15ccc6cc1.C4(C7)C3=O.c17ccccc1.NC2=O.C6(N)=O.N24.N35 |
O=C(Oc1cc(Cl)cc(Cl)c1)C1CCCN1 | 704944 | [O][=C][Branch1][S][O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][C][C][N][Ring1][Branch1] | c13cc(Cl)cc(Cl)c1.C14CCCN1.O=C24.O23 |
Cc1cccc(Nc2nc(C(=O)NCC(F)(F)F)cs2)n1 | 837342 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=N][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][=C][S][Ring1][=N][=N][Ring2][Ring1][Ring2] | Cc1cccc5n1.c16nc7cs1.C4C(F)(F)F.C37=O.N56.N34 |
CSc1ncccc1C(=O)Nc1cc(-c2nnc(C)o2)sc1C | 867465 | [C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][Branch1][O][C][=N][N][=C][Branch1][C][C][O][Ring1][=Branch1][S][C][=Ring1][O][C] | c16ncccc15.c14cc7sc1C.c17nnc(C)o1.C35=O.CS6.N34 |
CCOC(=O)CS(=O)(=O)Nc1c(C)cccc1O | 572095 | [C][C][O][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][O] | c15c(C)cccc1O.C2(=O)CS4(=O)=O.CC3.O23.N45 |
CCn1c(-c2ccc(OC)c(C)c2)ccc(C(C)=O)c1=O | 1250418 | [C][C][N][C][Branch1][S][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][C][=C][Ring1][=Branch2][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][Ring2][Ring1][C][=O] | n15c6ccc4c1=O.c16ccc3c(C)c1.C4(C)=O.CC5.O3C |
CN(Cc1ccco1)C(=O)Nc1nnc(Cc2ccccc2)s1 | 583645 | [C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][N] | c16nnc8s1.c19ccccc1.c17ccco1.CN35.C34=O.C57.N46.C89 |
COc1cccc(OC(C)C(=O)Nc2nc3c(s2)CCCC3)c1 | 547066 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][Branch1] | c18nc2c(s1)CCCC2.c16cccc7c1.C5(C)C4=O.CO6.O57.N48 |
Cc1nnnn1-c1cccc(NC(=O)c2scnc2C2CC2)c1 | 1909963 | [C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][=C][Ring1][P] | c16cccc4c1.Cc1nnnn16.c15scnc17.C35=O.C17CC1.N34 |
Cc1ccc(C(O)CNC(=O)c2ccc3ccccc3c2)o1 | 687545 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][Ring2][Ring1][Branch1] | c16ccc2ccccc2c1.Cc1ccc7o1.C7(O)C5.C46=O.N45 |
COCn1nc(C#N)cc1-c1ccc(OC)cc1C | 1129176 | [C][O][C][N][N][=C][Branch1][Ring1][C][#N][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C] | n13nc(C#N)cc14.c14ccc2cc1C.COC3.O2C |
CC(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2F)cc1 | 128318 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][C] | c15ccc(S3(=O)=O)cc1.c14ccc(Cl)cc1F.CC5=O.N34 |
CN(CCc1ccccn1)C(=O)Nc1ccnn1CC1CC=CCC1 | 1506021 | [C][N][Branch1][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][=C][C][C][Ring1][=Branch1] | c17ccccn1.c15ccnn16.C18CC=CCC1.CN24.C4C7.C23=O.N35.C68 |
Cc1c(C(=O)NC2CC3C(=O)NCC(=O)N3C2)sc2ccccc12 | 915821 | [C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][Ring1][O][S][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][=Branch1] | C15CC2C(=O)NCC(=O)N2C1.Cc1c6sc2ccccc12.C46=O.N45 |
COC(=O)CC(C)NC(=O)c1ccccc1OC(F)F | 983745 | [C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F] | c16ccccc14.C2(=O)CC5C.O4C(F)F.C36=O.CO2.N35 |
OCc1c(-c2cccnc2)nc2sc(C3CCC3)nn12 | 844573 | [O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][S][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=N][N][Ring2][Ring1][C][Ring1][=Branch2] | c14c6nc2sc5nn12.c16cccnc1.C15CCC1.OC4 |
O=C(CNC(=O)c1ccco1)Nc1cccc2c1CCCC2 | 377081 | [O][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1] | c16cccc2c1CCCC2.c17ccco1.O=C3C5.C47=O.N45.N36 |
COc1ccccc1NC(=O)c1cccnc1NCc1ccccc1 | 352007 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13ccccc16.c17cccnc15.c18ccccc1.C27=O.CO3.N26.N45.C48 |
COCCn1cc(CC(=O)Nc2cccc(C)c2)c2cccnc21 | 868075 | [C][O][C][C][N][C][=C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | n16cc7c2cccnc21.c15cccc(C)c1.C7C3=O.C4C6.CO4.N35 |
COc1cc(C(=O)NCC=Cc2ccccc2)cc(OC)c1OC | 1217899 | [C][O][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2][O][C] | c14cc8cc5c16.C=9c1ccccc1.C38=O.C7C=9.CO4.N37.O5C.O6C |
CC(=O)Nc1cc(NS(=O)(=O)c2ccc(C)cc2)ccc1Cl | 852405 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][P][Cl] | S4(=O)(=O)c1ccc(C)cc1.c15cc6ccc1Cl.CC3=O.N35.N46 |
Cc1nc2c(SCC(N)=O)nnc(-c3ccccc3)c2s1 | 1609602 | [C][C][=N][C][=C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P][S][Ring2][Ring1][Ring2] | Cc1nc2c5nnc6c2s1.c16ccccc1.C4C(N)=O.S45 |
N#CC(NC(=O)c1scnc1C1CC1)c1cccc(Cl)c1 | 1376275 | [N][#C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c15cccc(Cl)c1.c14scnc16.N#CC35.C24=O.C16CC1.N23 |
COC(=O)c1sc(COc2cccc(C)c2)nc1C | 707866 | [C][O][C][=Branch1][C][=O][C][S][C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=N][C][=Ring1][=C][C] | c16sc7nc1C.c15cccc(C)c1.C36=O.CO3.C47.O45 |
CC(C)CNC(=O)c1nc(-c2c[nH]c3ccccc23)no1 | 226838 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=N][C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=N][O][Ring1][=C] | c17c[nH]c2ccccc12.c16nc7no1.CC(C)C5.C46=O.N45 |
CC(C)CCNC(=O)CNc1cccc(F)c1F | 677877 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F] | c15cccc(F)c1F.CC(C)CC3.C2(=O)C4.N23.N45 |
CCCCNC(=O)c1csc(Nc2ncccn2)n1 | 776857 | [C][C][C][C][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][#Branch2][N][C][=N][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][N] | c17csc5n1.c16ncccn1.CCCC4.C37=O.N34.N56 |
Cc1cc(C)c(OC(=O)CN(C)C(=O)c2cccs2)c(C)c1 | 1088223 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Branch1] | Cc1cc(C)c5c(C)c1.c17cccs1.C3(=O)C6.N46C.C47=O.O35 |
Cc1cc(Cl)ccc1N(CC(=O)N(C)C)S(C)(=O)=O | 23369 | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O] | Cc1cc(Cl)ccc15.C3C2=O.S4(C)(=O)=O.N345.N2(C)C |
CNc1ccc(Oc2ccc(F)cc2C(N)=O)cc1 | 959244 | [C][N][C][=C][C][=C][Branch2][Ring1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][N][=O][C][=C][Ring1][P] | c14ccc(F)cc16.c15ccc3cc1.C6(N)=O.CN5.O34 |
CN(C(=O)CSc1nc2c(c(=O)[nH]1)CCC2)c1ccccc1 | 297702 | [C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][S][C][=N][C][=C][Branch1][Branch2][C][=Branch1][C][=O][NH1][Ring1][#Branch1][C][C][C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16nc2c(c(=O)[nH]1)CCC2.c15ccccc1.C3(=O)C4.CN35.S46 |
Cc1nonc1CN(C)S(=O)(=O)NCc1ccccc1 | 978846 | [C][C][=N][O][N][=C][Ring1][Branch1][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | N2(C)S(=O)(=O)N3.Cc1nonc14.c15ccccc1.C24.C35 |
CC1CC1CNC(=O)NCc1cccc(Cl)c1 | 634138 | [C][C][C][C][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c17cccc(Cl)c1.CC1CC16.C23=O.C46.N24.N35.C57 |
CC(C)N1CC(C(=O)NCc2ncc3c(n2)CCC3)CC1=O | 1155597 | [C][C][Branch1][C][C][N][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][C][=O] | c18ncc2c(n1)CCC2.N17CC6CC1=O.CC7C.C46=O.N45.C58 |
CCOCCCNC(=O)c1sccc1Br | 534806 | [C][C][O][C][C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][Br] | c16sccc1Br.C4CC5.C26=O.CC3.O34.N25 |
COc1ccc(F)cc1NC(=O)CCc1nc(C2CCCC2)no1 | 1445065 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=N][O][Ring1][#Branch2] | c14ccc(F)cc15.c16nc7no1.C3(=O)CC6.C17CCCC1.CO4.N35 |
Cc1noc(C)c1NC(=O)N(C)Cc1cccc(Cl)c1 | 1850410 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | Cc1noc(C)c15.c16cccc(Cl)c1.C23=O.N34C.N25.C46 |
O=C(NCCn1nnn(-c2cccs2)c1=O)C1CCCCC1 | 1794763 | [O][=C][Branch2][Ring1][Branch1][N][C][C][N][N][=N][N][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][#Branch2][=O][C][C][C][C][C][C][Ring1][=Branch1] | n16nnn7c1=O.C15CCCCC1.c17cccs1.O=C35.C4C6.N34 |
CCC(NC(=O)Nc1cc(C)cc2cccnc12)c1c(C)noc1C | 1919166 | [C][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][C][=C][N][=C][Ring1][O][Ring1][=Branch1][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C] | c16cc(C)cc2cccnc12.c17c(C)noc1C.CCC57.C34=O.N35.N46 |
CCOC(CC)C(=O)N(Cc1cccc(C)c1)C1CC1 | 1579004 | [C][C][O][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1] | c17cccc(C)c1.C4(CC)C2=O.N256.C16CC1.CC3.O34.C57 |
COc1ccc(-c2cc(CO)ccn2)c(-n2nc(C)cc2C)c1 | 1935460 | [C][O][C][=C][C][=C][Branch1][=N][C][=C][C][Branch1][Ring1][C][O][=C][C][=N][Ring1][Branch2][C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | c13ccc6c5c1.c16cc4ccn1.n15nc(C)cc1C.CO3.C4O |
CC1(C)C2CCC1(CS(=O)(=O)NCCCO)C(=O)C2 | 1275499 | [C][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1][Branch1][=C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][O][C][=Branch1][C][=O][C][Ring1][S] | CC1(C)C2CCC15C(=O)C2.C5S4(=O)=O.C3CCO.N34 |
O=C(CNc1cc(F)cc(F)c1)Nc1cccc(F)c1 | 1620438 | [O][=C][Branch1][P][C][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c14cc(F)cc(F)c1.c15cccc(F)c1.O=C2C3.N34.N25 |
Cc1nnc(SCCCOc2ccccc2)n1N | 1190471 | [C][C][=N][N][=C][Branch1][=C][S][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][S][N] | Cc1nnc6n1N.c14ccccc1.C5CC3.S56.O34 |
COC(=O)C(C)CNC(=O)Nc1cc(F)ccc1-n1cccn1 | 1290746 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=C][C][=N][Ring1][Branch1] | c16cc(F)ccc17.C2(=O)C(C)C5.n17cccn1.C34=O.CO2.N35.N46 |
CCN(C)C(=O)c1cccc(OCC(=O)Nc2ccccc2Cl)c1 | 1124304 | [C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring2][Ring1][C] | c19cccc6c1.c18ccccc1Cl.C5C4=O.N37C.C39=O.CC7.O56.N48 |
CNC(=O)c1ccc(S(=O)(=O)NC(C(=O)OC)C(C)(C)C)cc1 | 997832 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1] | c16ccc(S5(=O)=O)cc1.C4(C2=O)C(C)(C)C.C36=O.CN3.N45.O2C |
CC(NC(N)=O)C(=O)NCCCC1CCCCC1 | 621613 | [C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][C][Ring1][=Branch1] | C16CCCCC1.CC4C3=O.C5CC6.C2(N)=O.N24.N35 |
COCCN1CCN(C(=O)c2ccccc2-n2cccn2)CC1=O | 1418667 | [C][O][C][C][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1][C][C][Ring2][Ring1][Ring1][=O] | N16CCN3CC1=O.c15ccccc17.n17cccn1.C4C6.C35=O.CO4 |
COc1ccc(C2CCCN2C(=O)COc2ccc(C)nc2)cc1 | 1457449 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1] | c15ccc7cc1.c16ccc(C)nc1.C17CCCN13.C3(=O)C4.CO5.O46 |
CC(=O)NC(C(=O)NC(C)c1ccc(CC(C)C)cc1)C(C)C | 401177 | [C][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][Branch1][C][C][C] | C4(C3=O)C(C)C.c16ccc7cc1.C7C(C)C.CC2=O.C56C.N24.N35 |
Cc1cc(NC(=O)CN2CCOC(CNc3cccnn3)C2)no1 | 1211562 | [C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][N][C][C][O][C][Branch1][O][C][N][C][=C][C][=C][N][=N][Ring1][=Branch1][C][Ring1][=C][=N][O][Ring2][Ring1][#Branch1] | N15CCOC9C1.Cc1cc7no1.c18cccnn1.C4(=O)C5.N47.C69.N68 |
Cc1cc(=O)oc(C)c1C(=O)Nc1ccccc1C(=O)N1CCCC1 | 1761430 | [C][C][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | Cc1cc(=O)oc(C)c15.c14ccccc16.N13CCCC1.C25=O.C36=O.N24 |
Cc1nn(-c2ccccc2)c(C)c1C(=O)Nc1cccc(O)c1 | 1577704 | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] | Cc1nn6c(C)c15.c14cccc(O)c1.c16ccccc1.C35=O.N34 |
Cn1ccc(NC(=O)c2cc3c(nc4sccn43)s2)n1 | 372370 | [C][N][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][N][=C][S][C][=C][N][Ring1][Branch1][Ring1][Branch2][S][Ring1][O][=N][Ring2][Ring1][Ring1] | c17cc2c(nc3sccn32)s1.Cn1ccc6n1.C57=O.N56 |
CN(CCC#N)C(=O)CN1CCn2c(nnc2C2CC2)C1 | 1900361 | [C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][N][C][C][N][C][=Branch1][O][=N][N][=C][Ring1][Branch1][C][C][C][Ring1][Ring1][C][Ring1][N] | N15CCn2c6nnc2C1.C4CC#N.C3(=O)C5.CN34.C16CC1 |
Cn1cc(CCNS(=O)(=O)c2cccc(C(F)(F)F)c2)cn1 | 575924 | [C][N][C][=C][Branch2][Ring1][=N][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=N][Ring2][Ring1][Branch1] | S4(=O)(=O)c1cccc6c1.Cn1cc5cn1.C6(F)(F)F.C5C3.N34 |
CCOc1ccc(S(=O)(=O)NCCCO)cc1C | 458122 | [C][C][O][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][O][C][=C][Ring1][=C][C] | c13ccc(S5(=O)=O)cc1C.C4CCO.CC2.O23.N45 |
Cc1oc2nc(CN3CCc4ccc(Cl)cc4C3)nc(N)c2c1C | 1393842 | [C][C][O][C][=N][C][Branch2][Ring1][Ring1][C][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][O][=N][C][Branch1][C][N][=C][Ring2][Ring1][Ring1][C][=Ring2][Ring1][=Branch1][C] | Cc1oc2nc6nc(N)c2c1C.N15CCc2ccc(Cl)cc2C1.C56 |
Cc1ccc(-c2ncco2)cc1NC(=O)NCC(C)Cn1cccn1 | 1324115 | [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][Branch1][C][C][C][N][C][=C][C][=N][Ring1][Branch1] | Cc1ccc8cc16.c18ncco1.C5C(C)C7.n17cccn1.C34=O.N36.N45 |
NC(=O)Cn1c(Cc2ccc(F)cc2)nc2c(N)cccc21 | 474045 | [N][C][=Branch1][C][=O][C][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][C] | n13c4nc2c(N)cccc21.c15ccc(F)cc1.NC(=O)C3.C45 |
CC(C)(C)NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 | 1798546 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S] | C16CCN5CC1.c17ccccc1.S5(=O)(=O)C7.CC4(C)C.C36=O.N34 |
COc1ccc(-c2noc(CC(=O)N3CCC(C)CC3)n2)cc1 | 144764 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][O][C][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=N][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | c15ccc7cc1.N14CCC(C)CC1.c17noc6n1.C6C4=O.CO5 |
CC1CCCC(CNC(=O)NCC(=O)N(C)C)C1 | 774532 | [C][C][C][C][C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][P] | CC1CCCC7C1.C6C4=O.C23=O.N4(C)C.C57.N25.N36 |
Cc1[nH]c(C(=O)N(C)C2CC2)c(C)c1C(=O)OC(C)C | 619864 | [C][C][NH1][C][Branch1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][Ring1][=C][Branch1][C][C][C][=Ring1][=N][C][=Branch1][C][=O][O][C][Branch1][C][C][C] | Cc1[nH]c7c(C)c18.C47=O.N46C.C16CC1.C38=O.C5(C)C.O35 |
Cc1cc(C)nc(N2CCCC(C(=O)NC(C)C)C2)n1 | 103049 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][Branch1][N][C][C][C][C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Ring1][N][=N][Ring2][Ring1][Ring1] | Cc1cc(C)nc5n1.N15CCCC6C1.C36=O.C4(C)C.N34 |
Cc1cc(C)cc(N2CCC(C(=O)NCCCOC(C)C)C2=O)c1 | 736193 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][=Branch2][N][C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][O][C][Branch1][C][C][C][C][Ring1][#C][=O][=C][Ring2][Ring1][#Branch1] | Cc1cc8cc(C)c1.N18CCC7C1=O.C6CC4.C37=O.C5(C)C.N36.O45 |
CC(NC(=O)CNc1ccc(C(=O)N(C)C)cc1)c1ccccc1 | 897782 | [C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccc7cc1.c18ccccc1.C2(=O)C5.CC48.C37=O.N3(C)C.N24.N56 |
CC(NC(=O)Nc1ccc(Br)cc1F)c1ccncc1 | 582323 | [C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][C][=C][C][=N][C][=C][Ring1][=Branch1] | c15ccc(Br)cc1F.c16ccncc1.CC46.C23=O.N24.N35 |
COc1cc(OC)cc(C(NC(=O)c2ccc[nH]2)c2nccn2C)c1 | 1656117 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][Branch2][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][C][=N][C][=C][N][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1] | c14cc5cc9c1.c18nccn1C.c17ccc[nH]1.C689.C37=O.CO4.O5C.N36 |
CCCn1cc(NC(=O)Nc2ccc(F)c(C(=O)NC)c2)cn1 | 1875549 | [C][C][C][N][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][=C][Ring1][O][C][=N][Ring2][Ring1][Ring2] | c17ccc(F)c8c1.n19cc6cn1.CCC9.C34=O.C58=O.N36.N47.N5C |
CCC(=O)NC(Nc1ccccn1)(C(=O)OC)C(F)(F)F | 321941 | [C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][F][Branch1][C][F][F] | C45(C2=O)C(F)(F)F.c16ccccn1.CCC3=O.N34.N56.O2C |
CCCn1c(SC(C)C(=O)N(C)C2CCCCC2)n[nH]c1=O | 206583 | [C][C][C][N][C][Branch2][Ring1][=Branch1][S][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][=N][NH1][C][Ring2][Ring1][C][=O] | n16c7n[nH]c1=O.C15CCCCC1.C4(C)C3=O.CCC6.N35C.S47 |
COc1ccc(N(C)C(=O)c2cccnc2N)cc1 | 722147 | [C][O][C][=C][C][=C][Branch2][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][Ring1][P] | c14ccc5cc1.c16cccnc1N.N35C.C36=O.CO4 |
Cc1nc(CNC(=O)c2ccc3c(c2)OCO3)cs1 | 565320 | [C][C][=N][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][S][Ring2][Ring1][C] | c16ccc2c(c1)OCO2.Cc1nc7cs1.C46=O.C57.N45 |
O=C(CCCSc1nnc(C2=NC=CC2)o1)c1ccc(F)cc1 | 1641599 | [O][=C][Branch2][Ring1][Branch1][C][C][C][S][C][=N][N][=C][Branch1][Branch2][C][=N][C][=C][C][Ring1][Branch1][O][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15nnc(C2=NC=CC2)o1.c14ccc(F)cc1.O=C4CCC3.S35 |
Cc1cc2ncn(CC(=O)NCCc3ccc(F)cc3)c2cc1C | 344656 | [C][C][=C][C][N][=C][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][C] | Cc1cc2ncn6c2cc1C.c17ccc(F)cc1.C6C4=O.C5C7.N45 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.