Cannabis Compound Database: Showing structure for CDB005656 (Methylnicotine)

5020711
  -OEChem-12282221343D

29 30  0     1  0  0  0  0  0999 V2000
    2.0527   -0.6275    0.5467 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4699   -0.6916   -0.8646 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2718   -0.1510   -0.6123 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9002    1.2072   -0.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0682    1.3748   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3877   -0.0442    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2096   -0.0487   -0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974   -2.0805    0.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6737    0.7444    0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1354   -0.7408   -1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0399    0.8206    0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8885    0.0899    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3611    0.1474    0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277   -0.8199   -1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174    2.0611   -0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814    1.1682   -2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214    1.8743   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7557    1.9725    0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9784   -0.5487   -0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9438   -0.0669    1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6783   -2.3807    1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5470   -2.5480   -0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907   -2.4914    0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104    1.3092    1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324   -1.3765   -1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4179    1.4361    1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9001   -0.4774   -0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5992   -0.2141    1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7239    1.1746    0.2864 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  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5020711

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
8
11
13
6
9
4
2
5
14
7
12
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.81
10 0.16
11 -0.15
12 0.17
13 0.14
2 -0.62
24 0.15
25 0.15
26 0.15
3 0.41
6 0.27
7 -0.14
8 0.27
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
004C9C2700000001

> <PUBCHEM_MMFF94_ENERGY>
29.5104

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17894909650828377060
10857977 72 16630519652796566257
12251169 10 18341610395528176882
12932764 1 18411980256239173445
13538477 17 18201715193124917103
13760787 19 18410859897341295999
14144814 61 18060140925039402017
15279307 12 18413105091115848694
15669948 3 17632289116411144511
15775835 57 18272654571031681088
16945 1 18187079568283320422
17846911 113 17132114624142211665
18186145 218 18335419075516682319
19026448 4 17676488328923399917
19049666 15 16661751172966716244
20201158 50 16660362571506565608
20279233 1 16225766315545743587
204376 136 17970067949398369772
20559304 39 18272090461552946080
20645464 45 16226044517915772917
20645476 183 18342460386936449991
20645477 70 18260540083466692527
20871998 22 18048593729819333418
21730867 7 17967253100435357362
22445834 79 18339358557038849530
22854114 111 18410293639841147992
23048698 100 18411703175114083905
23402539 116 16845567599939508916
3248919 1 16950573176737419573
369184 2 18260829297831571501
474 4 18192993944514623600
57812782 119 16515400789658189529
69090 78 16877942789013337635
7364860 26 18059861615021841694
77492 1 18343016709480851262

> <PUBCHEM_SHAPE_MULTIPOLES>
257.57
6.33
1.42
1.05
3.06
0.4
-0.09
-0.54
0.94
-1.21
0.14
0.12
0.02
-0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
536.259

> <PUBCHEM_SHAPE_VOLUME>
147.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005656 (Methylnicotine)

Structure for CDB005656 (Methylnicotine)