Cannabis Compound Database: Showing structure for CDB005743 (Allyl amide)

53627781
  -OEChem-12282221473D

10  9  0     0  0  0  0  0  0999 V2000
   -1.6921   -0.4102    0.0678 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6462    0.5975    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6050   -0.0146   -0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7334   -0.1727    0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9081    1.4673   -0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4899    0.9687    1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5986   -0.3268   -1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6104   -0.6129   -0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8026    0.1305    1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4942   -1.1263    0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
53627781

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -1.1
10 0.15
2 0.09
3 -0.29
4 -0.3
7 0.15
8 0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 1 donor
1 4 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
4

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03324B8500000002

> <PUBCHEM_MMFF94_ENERGY>
0.9466

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 10735879464918654401
20096714 4 11743833672907566546
21015797 1 9654989153206930876
5460574 1 9511464420044445382

> <PUBCHEM_SHAPE_MULTIPOLES>
77.34
2.17
0.73
0.67
0.03
0.05
-0.02
-0.32
0.23
-0.1
0.01
0.09
0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
127.971

> <PUBCHEM_SHAPE_VOLUME>
53.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005743 (Allyl amide)

Structure for CDB005743 (Allyl amide)