Cannabis Compound Database: Showing structure for CDB005805 (m-Tolunitrile)

12104
  -OEChem-10191920163D

16 16  0     0  0  0  0  0  0999 V2000
    3.3424    0.6284   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939    0.5549   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1487    0.9243    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465   -0.7947   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8436   -0.0561    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5557    1.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542   -1.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4908   -1.4057    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220    0.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232    1.9779    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8909   -1.0955    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2315    2.4918   -0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4691    1.2413   -0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7962    1.8931    1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1289   -2.8258    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2528   -2.1815    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  3  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  2  0  0  0  0
  4 11  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12104

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.56
10 0.15
11 0.15
15 0.15
16 0.15
2 -0.14
3 -0.15
4 -0.15
5 0.07
6 0.14
7 -0.15
8 -0.15
9 0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00002F4800000001

> <PUBCHEM_MMFF94_ENERGY>
17.0792

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18341897398301844866
13024252 1 12685357587184716463
13380535 76 18338793420994501703
14325111 11 18410575076421407872
14390081 3 18343016666489272496
16945 1 18338517563682007399
20653085 51 18335999613661932304
20871998 184 18127980903952797311
21040471 1 18410856521074806659
23235685 24 18411413977802200521
23402655 69 18196636433965251869
23552423 10 18260831509935239062
2748010 2 18338526222515482855
369184 2 18270961349031671442
5084963 1 18058732540643290458

> <PUBCHEM_SHAPE_MULTIPOLES>
180.23
3.72
1.73
0.61
2.1
0.45
0
-1.78
0
-0.82
0
-0.03
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
373.724

> <PUBCHEM_SHAPE_VOLUME>
102.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005805 (m-Tolunitrile)

Structure for CDB005805 (m-Tolunitrile)