Cannabis Compound Database: Showing structure for CDB005546 (6-Methylphthalazine)

12679508
  -OEChem-12282221153D

19 20  0     0  0  0  0  0  0999 V2000
    2.6304   -0.9751    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444    0.3672   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2448   -0.6166    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4656    0.7687    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528   -0.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706   -1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6307    1.6473    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9333    1.1466    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5467   -0.7610   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3633   -1.4428    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856    1.2060   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2472   -2.1844   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4774    2.7240   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690    1.8416   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8855   -0.9258   -1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6074   -1.7082    0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2366   -0.0648    0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776   -2.5247    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0406    2.2608   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  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
M  END
> <PUBCHEM_COMPOUND_CID>
12679508

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.31
10 0.16
11 0.16
12 0.15
13 0.15
14 0.15
18 0.15
19 0.15
2 -0.31
5 -0.14
6 -0.15
7 -0.15
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 1 2 3 4 10 11 rings
6 3 4 5 6 7 8 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>
00C1795400000001

> <PUBCHEM_MMFF94_ENERGY>
31.6084

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.176

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18341615953437455959
10857977 72 18411127043853257801
11206711 2 18335704892737023429
11471102 20 18410288134114736477
12032990 46 18409737278562718019
12897270 3 18409729560274092789
14128692 85 18412548686581225444
14325111 11 18410856546807888545
16945 1 18410575123317810564
17844478 74 18113344119723043137
193761 8 17834395618637470851
19973954 147 18339362950700572980
20201158 50 18335419088570551467
21040471 1 18410575097811822340
21501502 16 18338519629519013857
23402655 69 18267848520757055101
23463225 33 18408886226212880398
23552423 10 18260552190583373806
23559900 14 17334215629407616278
241688 4 18263645069532142225
2748010 2 18339078164293462837
369184 2 18411980234869675913
5084963 1 18342457027923760641
528886 8 18339637957430142762

> <PUBCHEM_SHAPE_MULTIPOLES>
216.41
4.31
1.67
0.6
1.01
0.2
0
-0.83
0
-0.14
0
0.04
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
471.465

> <PUBCHEM_SHAPE_VOLUME>
118.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005546 (6-Methylphthalazine)

Structure for CDB005546 (6-Methylphthalazine)