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. 2018 Nov 6;23(11):2892. doi: 10.3390/molecules23112892

Table 3.

Representative privileged substructures obtained from PubChem fingerprint responsible for O6-methylguanine-DNA methyltransferase (MGMT) inhibition in base analogs.

No. Privileged Substructures General Substructures Representative Compounds IG FP FN
FP297 C-Br graphic file with name molecules-23-02892-i001.jpg graphic file with name molecules-23-02892-i002.jpg 0.096 2.08(11) 0(0)
FP327 C(~Br)(~C) 1 0.087 2.08(11) 0(0)
FP328 C(~Br)(~C)(~C) 0.087 2.08(11) 0(0)
FP330 C(~Br)(:C) 2 0.087 2.08(11) 0(0)
FP43 ≥1 Br 0.096 2.08(11) 0(0)
FP509 Br-C:C-C graphic file with name molecules-23-02892-i003.jpg graphic file with name molecules-23-02892-i004.jpg 0.078 2.08(9) 0(0)
FP554 Br-C-C-C 0.078 2.08(9) 0(0)
FP670 Br-C:C:C-C 0.078 2.08(9) 0(0)
FP421 C=S graphic file with name molecules-23-02892-i005.jpg graphic file with name molecules-23-02892-i006.jpg 0.078 2.08(9) 0(0)
FP471 S:C:C:C 0.078 2.08(9) 0(0)
FP480 C:S:C-C 0.078 2.08(9) 0(0)
FP513 S:C:C-[#1] 0.078 2.08(9) 0(0)
FP532 S-C:C-[#1] 0.078 2.08(9) 0(0)
FP699 O-C-C-C-C-C(C)-C graphic file with name molecules-23-02892-i007.jpg graphic file with name molecules-23-02892-i008.jpg 0.096 2.08(11) 0(0)
FP776 CC1CCC(C)CC1 0.064 2.08(11) 0(0)
FP188 ≥2 saturated or aromatic heteroatom-containing ring size 6 graphic file with name molecules-23-02892-i009.jpg 0.081 1.93(13) 0.14(1)
FP648 O=N-C:C-N graphic file with name molecules-23-02892-i010.jpg graphic file with name molecules-23-02892-i011.jpg 0.073 1.92(12) 0.15(1)
FP260 ≥3 hetero-aromatic rings graphic file with name molecules-23-02892-i012.jpg 0.056 1.89(10) 0.18(1)
FP713 Cc1ccc(C)cc1 graphic file with name molecules-23-02892-i013.jpg graphic file with name molecules-23-02892-i014.jpg 0.056 1.89(10) 0.18(1)
FP697 C-C-C-C-C-C(C)-C graphic file with name molecules-23-02892-i015.jpg graphic file with name molecules-23-02892-i016.jpg 0.048 1.87(9) 0.19(1)

1 “~“represent “regardless of bond order”; 2 “:” represents bond aromaticity.