Cannabis Compound Database: Showing structure for CDB005979 (6-Methylisoquinoline)

640959
  -OEChem-10051903083D

20 21  0     0  0  0  0  0  0999 V2000
    2.8707    0.3780    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420   -0.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4691    0.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1550   -0.2179    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0790   -1.1073    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6211    1.6472   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9266    1.1562    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3417   -1.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7954    1.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5521   -0.7409   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151   -0.9477   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2685   -2.1794   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4604    2.7229   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7572    1.8571   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156   -2.5748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0401    2.2565    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6241   -1.6696    0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2447   -0.0261    0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8795   -0.9366   -1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4925   -1.5861   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
640959

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
10 0.14
11 0.16
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
20 0.15
4 -0.14
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 1 2 3 8 9 11 rings
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0009C7BF00000001

> <PUBCHEM_MMFF94_ENERGY>
31.1854

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.25

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18341615949105578391
10857977 72 18411127039531897249
11206711 2 18335703793204296637
11471102 20 18410288129782832925
12032990 46 18410300215483563859
12897270 3 18410011030918893389
12932764 1 17274812562851240229
14325111 11 18410856546786763553
16945 1 18410575114743680740
17844478 74 18113626689890034025
193761 8 17834113044075292391
19973954 147 18339362946431953460
20201158 50 18335420179455340875
20645477 70 18411695470528817719
21040471 1 18410575102112038400
21501502 16 18338238150268408928
21501925 9 18336532850989473594
23402655 69 18267567041448447381
23463225 33 18408603647471785678
23552423 10 18261115132004928270
23559900 14 17334215629418178758
241688 4 18263646164759326224
2748010 2 18339078164261781853
369184 2 18410291376382528145
5084963 1 18343864398522805210
528886 8 18339637953161575210

> <PUBCHEM_SHAPE_MULTIPOLES>
221.39
4.41
1.68
0.61
1.1
0.21
0
-0.87
0
-0.12
0
0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
484.112

> <PUBCHEM_SHAPE_VOLUME>
120.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005979 (6-Methylisoquinoline)

Structure for CDB005979 (6-Methylisoquinoline)