Cannabis Compound Database: Showing structure for CDB005609 (3-ethyl-2-azanaphthalene)

13977704
  -OEChem-12282221263D

23 24  0     0  0  0  0  0  0999 V2000
    1.5020   -1.3344    0.1610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5501    0.5925    0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595   -0.0147    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8585   -0.7774   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1917    0.3730    0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877    0.9743    0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5925    1.5334    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2039   -1.6828    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1949   -1.1808   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8862    0.6289   -0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9172    1.1210   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2177   -0.2331   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2747    1.2624    1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7225   -0.4278    0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0589    2.0217    0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0359   -2.7522   -0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812    2.5961    0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4472   -2.2340   -0.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8553   -0.2606   -1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9351    0.8950   -0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075    1.4499   -1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7149    1.8580   -0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2492   -0.5512   -0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  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 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 16  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>
13977704

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
11 -0.15
12 -0.15
15 0.15
16 0.15
17 0.15
18 0.15
22 0.15
23 0.15
3 0.17
5 0.14
6 -0.15
7 -0.15
8 0.16
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 10 hydrophobe
6 1 2 3 4 6 8 rings
6 2 4 7 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>
00D5486800000001

> <PUBCHEM_MMFF94_ENERGY>
29.7444

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18411974776071900248
11206711 2 18411692218700075733
12032990 46 18341618182209094907
12491281 212 18270689662185344921
12897270 3 18413103970033893057
12932764 1 17632284688083571099
13024252 1 11674872303961433467
13380535 21 18341340985077722955
13380535 76 18410289194465672050
14325111 11 18410853239793710576
14993402 34 18186802512770123612
15775835 57 18410577253711416105
16945 1 18412255164342633787
18186145 218 18060421322095619472
193761 8 17763743191648314600
20645476 183 17968385657805538878
20871998 184 18129382760088231375
21501502 16 18267299842040720579
23235685 24 18408878542516446328
23402539 116 18343293786959761604
23402655 69 18269819940652388997
23463225 33 18262791866110726930
23552423 10 18191584155600597323
23559900 14 18273217517702978380
2748010 2 18267866081970706703
3312278 4 18410575102212265371
369184 2 16008743606675147201
528886 8 18411410717990386971
53812653 166 18272360984236588064
57096353 35 18410567418267944295
57177213 63 18261111833528106186
6333449 129 18342734130766149617
7364860 26 18126562323805679474

> <PUBCHEM_SHAPE_MULTIPOLES>
241.97
5.54
1.6
0.72
2.7
0.23
0.05
-1.23
0.92
-0.53
-0.01
0.31
-0.05
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
522.483

> <PUBCHEM_SHAPE_VOLUME>
133.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005609 (3-ethyl-2-azanaphthalene)

Structure for CDB005609 (3-ethyl-2-azanaphthalene)