Cannabis Compound Database: Showing structure for CDB005608 (2-ethyl-1-azanaphthalene)

137113
  -OEChem-12282221263D

23 24  0     0  0  0  0  0  0999 V2000
   -0.7964   -0.9243    0.2662 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7379    0.0469    0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8712    0.7908   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4911   -0.5604    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1522   -0.3986    0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4634    1.3932    0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1359    1.7650   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2247    1.1346   -0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4920   -1.5279    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8357   -0.6796   -0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2049    0.1465   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377   -1.1863   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1723   -1.3102    1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7243    0.3528    1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458    2.1440    0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090    2.8194   -0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5229    2.1751   -0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303   -2.5791    0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8685    0.2194   -1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8635   -1.0177   -0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3054   -1.4584   -1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2497    0.4159   -0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5959   -1.9638   -0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  2  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
137113

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.62
11 -0.15
12 -0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 0.17
22 0.15
23 0.15
4 0.31
5 0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 10 hydrophobe
6 1 2 3 4 6 7 rings
6 3 4 8 9 11 12 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>
2

> <PUBCHEM_CONFORMER_ID>
0002179900000001

> <PUBCHEM_MMFF94_ENERGY>
29.9429

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.329

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18413111679552995343
11206711 2 18261680259417176205
11471102 20 18408601478713787373
11769659 78 18341046320172030714
12032990 46 18409176514536582419
12897270 3 18408044008901219816
14251717 144 18412258475820571247
14325111 11 18410578361781433896
14576447 43 18128524058818741495
14993402 34 18202001062006133039
15757776 16 18409160021809444207
16945 1 18336836371859150160
17844478 74 17895205402139248985
18186145 218 17603585210132573315
200 152 18272079492253918911
20201158 50 18333732424690346707
20645477 70 18410852144936155695
21501502 16 18337957762055665184
21501925 9 18335973191160284154
23402539 116 18340759382091884798
23402655 69 18411132516053218533
23463225 33 18409170978418449472
23552423 10 18188498960448463978
23559900 14 17260750643369582262
2748010 2 18265615390221699532
5084963 1 18343303630592137880
528886 8 18338515343400089458
53812654 25 18130495414025561678
57096353 35 18410019857245628588
581208 293 18340763840325934128
8030462 33 18261685791572287102

> <PUBCHEM_SHAPE_MULTIPOLES>
241.97
5.44
1.66
0.72
2.39
0.29
0.05
-1.52
0.85
-0.4
0
0.3
-0.05
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
523.02

> <PUBCHEM_SHAPE_VOLUME>
133.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005608 (2-ethyl-1-azanaphthalene)

Structure for CDB005608 (2-ethyl-1-azanaphthalene)