Cannabis Compound Database: Showing structure for CDB005541 (1,3-Dimethylisoquinoline)

74402
  -OEChem-10041900363D

23 24  0     0  0  0  0  0  0999 V2000
    1.9640   -0.7300   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4607   -0.5400    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553    0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7265   -1.2750    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9166    1.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261    0.6187   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7281   -1.1456    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279    1.6393   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123   -2.7707   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8822   -0.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7824    1.0267   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912    1.2227    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351    2.5305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487   -2.2255    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739    2.7259   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2126   -3.1537   -0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7323   -3.1710   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2122   -3.1546    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8595   -0.8364    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6822    1.6352   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5337    1.8405    0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1645    0.4475   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5336    1.8421   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
74402

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
10 -0.15
11 -0.15
12 0.14
13 0.15
14 0.15
15 0.15
19 0.15
20 0.15
4 0.17
5 -0.15
6 0.17
7 -0.15
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 1 2 3 4 5 6 rings
6 2 3 7 8 10 11 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>
1

> <PUBCHEM_CONFORMER_ID>
000122A200000001

> <PUBCHEM_MMFF94_ENERGY>
34.5288

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.25

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410575097579655303
11471102 20 18410570665711599581
12423570 1 11515379496182600488
12524768 44 18191871128288096295
12897270 3 18410855455991567101
13380535 21 18338813208014160529
13380535 76 18408600366180270027
14325111 11 18410856572630511296
14614273 12 18261101963783151997
14648413 74 18121501245806890465
15775835 57 18343025505616272745
16945 1 18267022752193834117
17990270 104 18122905326413909635
193761 8 17978510836646365408
19973954 147 18194966240614297817
20510252 161 18200035178065408152
20645476 183 17751093598682258526
20645477 70 18268142072901973583
20871998 184 17911246331674338222
21040471 1 18266458883217612256
21501502 16 18339357449126911777
2334 1 18410575102069794918
23402539 116 18126554850324766278
23402655 69 18341316809503587701
23463225 33 18334288735046094234
23552423 10 18265054639323188719
241688 4 17042324935204905562
2748010 2 18410015429092083030
369184 2 16298097709501530641
43471831 8 18408036329774469130
5084963 1 18130793424584073032
528886 8 18410851105105228809
53812653 166 18343299296891359288
54173680 148 17904764728045993946
63268167 104 18340207384389464329
7364860 26 18198060279230590230

> <PUBCHEM_SHAPE_MULTIPOLES>
241.97
4.19
2.3
0.61
0.49
1.28
0
-1.57
0
0.42
0
-0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
526.438

> <PUBCHEM_SHAPE_VOLUME>
133.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005541 (1,3-Dimethylisoquinoline)

Structure for CDB005541 (1,3-Dimethylisoquinoline)