Cannabis Compound Database: Showing structure for CDB005620 (N-Methylazacarbazole)

12596580
  -OEChem-12282221293D

24 26  0     0  0  0  0  0  0999 V2000
   -0.0473    1.3929   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4230    1.0158   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024    0.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7169   -0.7077    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105   -0.7386    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1487    0.5809   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    1.0366   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7209   -1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0889    2.8408    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6943   -1.7427    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4193    0.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657   -1.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0308   -1.3484    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3253    0.0077   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267    2.0839   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4611   -2.7530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4199    3.1985   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1223    3.1939    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4199    3.1977    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -2.7951    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4700    0.3150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8419   -2.0717   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8243   -2.0879    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3618    0.3344   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12596580

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 0.05
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.16
15 0.15
16 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.15
6 0.11
7 -0.15
8 -0.15
9 0.26

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 2 acceptor
5 1 3 4 5 6 rings
6 2 5 6 10 13 14 rings
6 3 4 7 8 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00C0356400000001

> <PUBCHEM_MMFF94_ENERGY>
32.3057

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.573

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410851066398028800
10967382 1 18266740379452946534
11132069 177 18411974767492326842
11471102 20 18338230565751796703
12032990 46 18410580590822013706
12382932 28 18412261726989358682
13140716 1 18410575050329981106
14144814 61 18411419518288881027
14325111 11 18410855468749744896
15442244 35 18122062005501421418
15536298 74 18343584062261092934
16945 1 18266459798040404038
17844478 74 17967258585224560949
193761 8 17617658752561872967
200 152 18060127782903862567
20201158 50 18409165519346568474
20510252 161 18199746938504591808
20871998 184 18201718405712994887
21267235 1 18410866463845430338
21501502 16 18411139125564606154
2334 1 18410575123349640962
23402539 116 18272077263245000719
23463225 33 18409449189262317142
23552423 10 18261114092675681118
23559900 14 18341045195750546114
2748010 2 18411697703246627510
3071541 158 18260545679481927989
3312278 4 18409452479149230666
335352 9 18050286972760676374
34934 24 18411127048090202530
5104073 3 18410855464454986482
528886 8 18411695500065678162
53812653 166 18271240642080794840
63268167 104 18410577318288757161
7364860 26 18125158491974557993
81228 2 18265342702705976064
8809292 202 18333456438708545546

> <PUBCHEM_SHAPE_MULTIPOLES>
278.15
5.13
2.28
0.6
0.03
1.04
0
-1.5
0
0.02
0
-0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
628.028

> <PUBCHEM_SHAPE_VOLUME>
146.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005620 (N-Methylazacarbazole)

Structure for CDB005620 (N-Methylazacarbazole)