Cannabis Compound Database: Showing structure for CDB005732 (Methylpteridinone )

23422173
  -OEChem-12282221453D

18 19  0     0  0  0  0  0  0999 V2000
   -3.1461   -1.1684   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8592    0.7071    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8791   -1.4504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7518    1.1535   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3892   -1.6704    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6333    1.3310    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4993    0.6067   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770   -0.8678   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818    2.8310    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0187   -0.6724   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7432    0.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576   -1.1339    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6915    1.2899    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2106    3.1939   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128    3.2873    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2102    3.1938    0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7872    0.6823   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4797   -1.7339    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  2  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23422173

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.84
11 0.39
12 0.39
13 0.37
17 0.06
18 0.06
2 -0.54
3 -0.66
4 -0.62
5 -0.66
6 -0.03
7 0.19
8 0.65
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 donor
1 4 acceptor
1 5 acceptor
6 2 3 6 7 8 10 rings
6 4 5 7 8 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
016564DD00000001

> <PUBCHEM_MMFF94_ENERGY>
30.5211

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.608

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18337677403817742772
12032990 46 18337961180791844315
12423570 1 14943045642166450639
12897270 3 18410292501727276286
13380535 76 17835512730935854389
161256 15 18341895207826332340
16945 1 18194401082862979076
193761 8 18050286959912833735
19973954 147 18339080363538199342
20871998 184 18201717301869385590
21040471 1 17834394519125869060
21501502 16 18337957770824746392
2334 1 18410575106333152673
23552423 10 18260833665744791742
23559900 14 17478895983734983270
241688 4 18410013212831033697
2748010 2 18411415103083450333
5084963 1 18201156559782394330
528886 8 18267581484510625834

> <PUBCHEM_SHAPE_MULTIPOLES>
221.16
3.69
2.32
0.58
0.32
1.24
0
-1.24
0
-0.73
0
0.02
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
480.65

> <PUBCHEM_SHAPE_VOLUME>
119

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005732 (Methylpteridinone )

Structure for CDB005732 (Methylpteridinone )