Cannabis Compound Database: Showing structure for CDB005741 (1-Methylphenazine)

606676
  -OEChem-12282221473D

25 27  0     0  0  0  0  0  0999 V2000
    0.0378   -1.1955    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3208    1.5439   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0452   -0.4023    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9015    0.9889    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3248   -0.9537   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600   -0.6406    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038    0.7507   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0414    1.7902    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4611   -0.1468   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3187    1.2327    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5102   -2.4386   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001   -1.4419    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835    1.3020   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772   -0.8843    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8197    0.4952   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9421    2.8739    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4580   -0.5785   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1942    1.8744    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0557   -2.8792    0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5687   -2.7204   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0531   -2.8796   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008   -2.5255    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079    2.3831   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5530   -1.5259    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8082    0.9442   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
606676

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.62
10 -0.15
11 0.14
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.15
17 0.15
18 0.15
2 -0.62
22 0.15
23 0.15
24 0.15
25 0.15
3 0.31
4 0.31
5 -0.14
6 0.31
7 0.31
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
6 1 2 3 4 6 7 rings
6 3 4 5 8 9 10 rings
6 6 7 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
000941D400000001

> <PUBCHEM_MMFF94_ENERGY>
48.346

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.449

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411978065964296256
10616163 171 18411984693093754246
10967382 1 18338516335279000326
11132069 177 18410287012838290752
11471102 20 18410851040849576396
12032990 46 18411425011609983782
12251169 10 18410575058898588937
12932764 1 17489302048676776438
13140716 1 18411136930857404354
13221675 6 18410012121824775210
13296908 3 18412266150916599078
13380535 76 18341611465107012999
14144814 61 18410293583932401856
14325111 11 18410855455986441632
14790565 3 15739398816605910173
14965852 173 18411417327860789203
15196674 1 18410855451548809188
15219456 202 18341613702684519926
15442244 35 18194399996531834330
15536298 74 18342457032772557224
16945 1 18338797797413026597
17804303 29 18341054034091504436
18186145 218 18040433265796343342
193761 8 15672667277544826368
19591789 44 15389522465152789492
200 152 17988633104322311557
20510252 161 18200595787499029953
20871998 184 18201723993871804287
21267235 1 18410302405790342730
21501502 16 18410012160500560404
221490 88 18337680810080456842
2334 1 18338517542170046278
23402539 116 18271799121600761709
23402655 69 18340763745668102189
23463225 33 18408603639135130172
23559900 14 18342454791116302266
2748010 2 18411699910838653676
3312278 4 18412266155026735784
335352 9 18194683657346056182
34934 24 18409157809890470882
474 4 17096659884147375300
5104073 3 18411136930862660154
528886 8 18411412895375230224
53812653 166 18343578560191956104
54173680 148 18337674234258887715
57096353 35 18337111297084419060
6333449 129 18411417293748840789
69090 78 18411978031941752279
7364860 26 18343582928484626848
8809292 202 18334861635996038051
9709674 26 18341898476101688318

> <PUBCHEM_SHAPE_MULTIPOLES>
298.73
6.49
2.08
0.61
1.93
0.44
0
0.23
0
-0.99
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
676.617

> <PUBCHEM_SHAPE_VOLUME>
155.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005741 (1-Methylphenazine)

Structure for CDB005741 (1-Methylphenazine)