Cannabis Compound Database: Showing structure for CDB005577 (3-(2-Methylphenyl)pyridine)

4133191
  -OEChem-12282221213D

24 25  0     0  0  0  0  0  0999 V2000
    2.8610    0.1108   -1.2202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566    0.1993    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4080   -0.9758   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922    0.1609    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2986    1.4376    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8013   -0.9127   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7551   -2.3210   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6920    1.5008   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4936    0.1380    1.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4434    0.3257   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110    0.1462   -1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8835    0.1013    1.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139    0.0890   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7294    2.3643    0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031   -1.8176   -0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1468   -2.4562    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4942   -3.1300   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1284   -2.4495   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9757    0.1477    2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1921    2.4649   -0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5283    0.3751   -0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189    0.1621   -2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4553    0.0826    2.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5962    0.0605   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4133191

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.62
10 -0.15
11 0.16
12 -0.15
13 0.16
14 0.15
15 0.15
19 0.15
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.14
5 -0.15
6 -0.15
7 0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
003F114700000002

> <PUBCHEM_MMFF94_ENERGY>
42.5286

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 17988917885986360616
11578080 2 12677758694885210474
12236239 1 17748543744753603736
124424 183 17846775179247965722
12716758 59 18342742900952334978
12932764 1 17775001288720971702
13538477 17 17968375753136051139
13581323 91 18409162225143276962
14144814 61 18186518804225743920
14614273 12 18189892024838961181
14993402 34 18113336414198273549
15219456 202 17560798853140506016
15279307 12 17894909637601019466
15309172 13 18408611335837792179
15669948 3 18336265755378653494
15775835 57 18187927244329894953
16945 1 18410572915963187235
18175812 5 17703788154062643284
18186145 218 17845940632262703145
19049666 15 17774450356228332794
19422 9 17676207974310882458
200 152 16225759744409336913
20201158 50 17489592255316835670
20279233 1 17775846817710776286
20510252 161 18272371970953017225
20645464 45 17989198261456269827
20645476 183 17822016440453496039
20645477 70 16128096633189320060
20871998 184 18199470033578896623
21639500 275 15410313559934805008
23402539 116 18271230673345617325
23463225 33 18115301164125746682
23559900 14 18273217465920511550
2748010 2 18194409892278935239
276578 36 18266466412290014227
369184 2 15482673493900443539
43471831 8 18335134255082864099
57812782 119 17632572751508380861
6333449 129 18273210906925143205
69090 78 17418085542669711191
7364860 26 17912362022496899535
77492 1 17676204680086673464
81228 2 18125433361655655267
8272917 22 16588856855423631427

> <PUBCHEM_SHAPE_MULTIPOLES>
262.55
5.6
1.53
1.03
1.1
0.61
0
-0.81
-0.04
-1.28
-0.01
0.91
-0.05
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
569.955

> <PUBCHEM_SHAPE_VOLUME>
142.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005577 (3-(2-Methylphenyl)pyridine)

Structure for CDB005577 (3-(2-Methylphenyl)pyridine)