Cannabis Compound Database: Showing structure for CDB005046 (5-Hydroxyisourate)

101957720
  -OEChem-12282219233D

17 18  0     1  0  0  0  0  0999 V2000
   -0.2120    0.7566   -1.7753 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7080    2.5351    0.6317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5402   -0.4768    0.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2246   -1.3297    0.1109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6552    0.8200    0.0328 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9263   -1.4695   -0.0367 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9894    0.6168    0.3087 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378   -1.4188    0.1515 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048    0.5989   -0.3758 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2941   -0.8581   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8077    1.3688    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3394   -0.3746    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1276   -0.7687    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041    1.7304    0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9620   -2.4834    0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8331    1.1156    0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8529    1.4435   -2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101957720

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
10 0.45
11 0.57
12 0.84
13 0.69
14 0.37
15 0.37
16 0.37
17 0.4
2 -0.57
3 -0.57
4 -0.57
5 -0.73
6 -0.49
7 -0.49
8 -0.66
9 0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
1 7 donor
1 8 donor
5 5 8 9 10 12 rings
6 6 7 9 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
19

> <PUBCHEM_CONFORMER_ID>
0613C05800000001

> <PUBCHEM_MMFF94_ENERGY>
33.2082

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.139

> <PUBCHEM_SHAPE_FINGERPRINT>
12032990 46 18339930311675428842
12423570 1 17534609710190473581
13024252 1 13480284591504689558
15501101 241 18334015025090725295
16945 1 18339075007497709891
193761 8 17907576183393712938
20511035 2 18119260698887064151
21040471 1 17689159327927598157
23552423 10 18119250820361744839
2748010 2 18339911628699287284
369184 2 14620498000741982414
5084963 1 17967817167153992221
7364860 26 18198627820451212536

> <PUBCHEM_SHAPE_MULTIPOLES>
224.13
3.76
1.85
0.84
0.88
0.73
0.34
-1.57
-0.72
-0.75
-0.27
0.06
0.23
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
493.659

> <PUBCHEM_SHAPE_VOLUME>
120.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005046 (5-Hydroxyisourate)

Structure for CDB005046 (5-Hydroxyisourate)