Cannabis Compound Database: Showing structure for CDB005584 (2-Methylpyridine-4-carboxamide)

585849
  -OEChem-12282221223D

18 18  0     0  0  0  0  0  0999 V2000
   -2.3368   -1.5189    0.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968    0.8174    0.0022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9516    0.6903   -0.0030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5961    0.0675   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183   -0.4804   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3989   -0.9037   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2463    1.4133    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8118   -1.4956   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1019    1.7329    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969   -0.3227   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625   -1.9632   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9497    2.2350    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7461   -2.1259   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7955   -1.0145    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7444   -2.1282    0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283    2.7677    0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7607    1.6840   -0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9368    0.4452    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
585849

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.54
11 0.15
12 0.15
16 0.15
17 0.37
18 0.37
2 -0.62
3 -0.8
4 0.09
5 0.17
6 -0.15
7 -0.15
8 0.14
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 donor
6 2 4 5 6 7 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>
0008F07900000001

> <PUBCHEM_MMFF94_ENERGY>
27.6339

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17631453534823832393
14128692 85 18410580573947839918
14325111 11 18410856602684518501
16945 1 18338516313825308324
17990270 104 18337390542825591402
193761 8 14591523047519407653
19973954 147 18337674221363163401
20871998 22 18199194996779248662
21040471 1 17978510067915869156
23402655 69 18341317930421454213
23552423 10 18261677059687515934
241688 4 18337111142539722008
2748010 2 18410291440733178166
29004967 10 18409449227785102168

> <PUBCHEM_SHAPE_MULTIPOLES>
189.96
3.89
1.77
0.59
0.78
0.26
0
-1.29
0
-0.41
0
-0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
395.783

> <PUBCHEM_SHAPE_VOLUME>
107.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005584 (2-Methylpyridine-4-carboxamide)

Structure for CDB005584 (2-Methylpyridine-4-carboxamide)