Cannabis Compound Database: Showing structure for CDB005692 (N-Phenylacrylamide)

221792
  -OEChem-12282221393D

20 20  0     0  0  0  0  0  0999 V2000
   -1.8474   -1.3399   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234    0.7280    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6241    0.3664   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6110    1.3522   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -0.9810   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9582    0.9906   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3317   -1.3427    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3184   -0.3569    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8436   -0.1146    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1167    0.6629    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2968    0.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3450    2.4063   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803   -1.8011    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8957    1.7314    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7268    1.7580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6138   -2.3916    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3674   -0.6386    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0756    1.7466    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2167    0.6105    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3846   -1.0456   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  2  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
221792

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 -0.14
11 -0.3
12 0.15
13 0.15
14 0.37
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.55
20 0.15
3 0.12
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0003626000000001

> <PUBCHEM_MMFF94_ENERGY>
29.948

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18341891866083307024
10219947 1 18408606954670554076
10608611 8 18408599266795515621
11062470 55 17917710193082776721
11471102 20 18410290306919918732
12932764 1 17240751895993703627
13380535 76 18411418423135744771
14144814 61 18412827958471945353
14251717 144 18412259519508245143
14325111 11 18410856594015417153
15775835 57 18341334482444359452
18186145 218 18335421219016508205
20201158 50 18409731737785828930
20279233 1 17967537878199668939
20645477 70 18339074891992977303
20871998 22 18054791676817601630
23402539 116 17989197128149639989
23402655 69 18341325618059381989
581208 293 18410851079446168700
69090 78 18412258454757295279

> <PUBCHEM_SHAPE_MULTIPOLES>
215.52
6.67
1.36
0.6
5
0.11
0
-0.19
0
-0.69
0
-0.02
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
442.948

> <PUBCHEM_SHAPE_VOLUME>
123

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005692 (N-Phenylacrylamide)

Structure for CDB005692 (N-Phenylacrylamide)