Cannabis Compound Database: Showing structure for CDB005610 (7-ethyl-1-azanaphthalene)

24311
  -OEChem-12282221263D

23 24  0     0  0  0  0  0  0999 V2000
   -1.5180   -1.5381   -0.0882 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7801    0.0323   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030   -0.3836   -0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8870    0.7849    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5691   -0.5830   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697   -0.9322   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599    1.3777   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1292    1.7552   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8880   -0.6494    0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344    1.1371    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145    0.1553    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8068   -1.1561    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2602   -1.2846   -1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7582    0.3897   -0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0335   -1.9842   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2336    2.1402   -0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1109    2.8112    0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874    0.2467    1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9276   -0.9514    0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3826   -1.4494    1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277    2.1791    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2610    0.4098    0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5284   -1.9665    0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24311

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.62
10 -0.15
11 -0.15
12 0.16
15 0.15
16 0.15
17 0.15
2 -0.14
21 0.15
22 0.15
23 0.15
3 0.14
5 0.31
6 -0.15
7 -0.15
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 9 hydrophobe
6 1 4 5 10 11 12 rings
6 2 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00005EF700000001

> <PUBCHEM_MMFF94_ENERGY>
31.1201

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.329

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18407760347970810928
10857977 72 18343015588599920968
11132069 177 18341894056542884514
11769659 78 18335979869354381215
12032990 46 18412272722163814486
12382932 28 18270964548624045064
124424 183 18187077339079359543
13380535 76 18340769247885159599
14144814 61 18409732854635438546
14325111 11 18410859883976404572
15375462 189 18113617859136665106
16945 1 18340214011381531637
17804303 29 18342741793277910576
193761 8 17763465414685886094
20201158 50 18413673495703706903
20645476 183 17750818694694560294
20871998 184 18202282485242730622
21501502 16 18267590280593111477
21501925 9 18340197596127192154
23380061 330 18342736316740986110
23402539 116 18200865206787078437
23402655 69 18124582104044686933
23463225 33 18408042896837051566
23552423 10 18117845631579673997
23559900 14 18271248197677250910
2748010 2 18267867361802454149
528886 8 18412543176380836249
53812653 166 18271523100409726961
53812654 25 18272930556966126668
7364860 26 18126570248062558096
8809292 202 18188497981191107203

> <PUBCHEM_SHAPE_MULTIPOLES>
241.97
5.49
1.61
0.72
2.25
0.29
0.05
-1.41
0.9
-0.42
-0.01
0.32
-0.04
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
523.523

> <PUBCHEM_SHAPE_VOLUME>
132.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005610 (7-ethyl-1-azanaphthalene)

Structure for CDB005610 (7-ethyl-1-azanaphthalene)