ContaminantDB: Showing structure for CHEM044703: 1-(3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl)methanamine

423512
  -OEChem-10101915563D

29 30  0     1  0  0  0  0  0999 V2000
   -1.9111    1.8955    0.5224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8901   -0.6212   -0.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4712    1.6062   -0.4742 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5704   -0.4925    0.4298 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0187   -1.9107    0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432   -0.0332    0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590   -1.2782    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4263    0.1552   -0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3161    1.0535    0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6831   -1.5154   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.8452    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5504   -0.4311    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1976    2.6660   -0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3187   -1.9395   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0398   -0.4581    1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1993   -2.6703    0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3601   -2.3140   -0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0436   -0.0611   -1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4452   -0.2456   -0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7104    2.0295    0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839   -2.5238   -0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0692    2.0056   -1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9121    1.8359    0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2845    3.1287   -1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8999    3.4572   -0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6597    2.0422   -1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4088   -1.9090   -0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0917   -2.6519    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9211   -2.2610   -1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
423512

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
3
7
8
6
1
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 -0.15
11 0.08
12 0.08
13 0.28
14 0.28
2 -0.36
20 0.15
21 0.15
22 0.36
23 0.36
3 -0.99
4 0.11
5 0.11
6 -0.11
7 -0.11
8 0.27
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
4 4 5 6 7 rings
6 6 7 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0006765800000005

> <PUBCHEM_MMFF94_ENERGY>
58.0616

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.699

> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 5 18267593416235885430
11206711 2 18413665816302071261
12138202 97 18195240014857000341
13380535 21 18199197191238089275
15490181 8 17554052030801796913
15775835 57 18262249802578082196
161256 15 18128807723816965417
16945 1 18340480161893961154
20511035 2 17912905206963215302
21501502 16 18337953389715595922
2334 1 18340485573579082378
23402539 116 18341323509172345926
23552423 10 18264770961023285882
23559900 14 17914330174908837562
25610 137 18336551628422922171
2748010 2 18198904721118960818
353137 74 18336263543480870008
53812653 8 18410575119313123562
57096353 35 18337955700518842798
74978 22 18122062005353578830

> <PUBCHEM_SHAPE_MULTIPOLES>
271.39
5.28
2.53
0.76
1.28
0.82
-0.02
0.12
-1.15
-1.62
-0.36
0.06
0.12
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
574.844

> <PUBCHEM_SHAPE_VOLUME>
155.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044703: 1-(3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl)methanamine

Structure for CHEM044703: 1-(3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl)methanamine