Cannabis Compound Database: Showing structure for CDB005585 (N-Methylpyridine-2-carboxamide)

12272691
  -OEChem-12282221223D

18 18  0     0  0  0  0  0  0999 V2000
    1.7435    1.5569    0.0071 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1255   -0.7300   -0.0089 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5187   -1.1381   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1395    0.1596   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938    0.3965   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241    1.2261   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3853    0.9426    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144   -0.3800    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8498   -1.3747    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5690   -0.6590    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6913    2.2586   -0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999   -1.6519   -0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1107    1.7507    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8704   -0.6245    0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273   -0.7143   -1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9499   -1.5114    0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9049    0.2750    0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1322   -2.4223    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12272691

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.3
11 0.15
12 0.37
13 0.15
14 0.15
18 0.15
2 -0.73
3 -0.62
4 0.4
5 0.54
6 -0.15
7 -0.15
8 -0.15
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
1 3 acceptor
6 3 4 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00BB443300000001

> <PUBCHEM_MMFF94_ENERGY>
19.4953

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12032990 46 18335988665996211579
12932764 1 17385995170035712472
14325111 11 18410575084668574532
16945 1 18410856516890609167
19973954 147 18410857706454417689
20201158 50 18343584010241710510
20871998 184 18202004373420981311
21040471 1 18410575054983546629
23402539 116 17917138417436052357
23552423 10 18188208817995699862
2748010 2 18338232790312649949
369184 2 18201718483259626825
5084963 1 18343018887097952529
7364860 26 18270119161990977936

> <PUBCHEM_SHAPE_MULTIPOLES>
189.96
4.73
1.47
0.59
2.8
0.11
0
-0.84
0.01
-0.25
0
-0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
390.494

> <PUBCHEM_SHAPE_VOLUME>
108.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005585 (N-Methylpyridine-2-carboxamide)

Structure for CDB005585 (N-Methylpyridine-2-carboxamide)