Cannabis Compound Database: Showing structure for CDB005545 (1-Methylphthalazine)

589029
  -OEChem-12282221143D

19 20  0     0  0  0  0  0  0999 V2000
    2.3249    0.1303    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0041    1.4510   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0140   -0.4605   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3451    0.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367   -0.7905   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0367   -1.4238   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6956    1.2898    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037    1.8157   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750   -1.0291   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8008   -2.2106    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7038    0.3251    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205   -2.4889   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9700    2.3422    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5316    2.8872   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1616   -1.7782   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8952   -2.2637    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4483   -2.7335    0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4488   -2.7340   -0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7462    0.6303    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 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>
589029

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.31
10 0.14
11 -0.15
12 0.15
13 0.15
14 0.15
15 0.15
19 0.15
2 -0.31
5 0.17
6 -0.15
7 -0.15
8 0.16
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
6 1 2 3 4 5 8 rings
6 3 4 6 7 9 11 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>
0008FCE500000001

> <PUBCHEM_MMFF94_ENERGY>
32.8444

> <PUBCHEM_FEATURE_SELFOVERLAP>
21.923

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16461935151024358881
12524768 44 18339362967975465719
12897270 3 18338234980682686893
16945 1 18410856594147311941
17990270 104 18410573963687411050
18185500 45 18411135831324722595
193761 8 18338516331052754213
19973954 147 18410857642182551249
20201158 50 18409444795421173959
21040471 1 17762337315861471236
21501502 16 18411136931073681743
23552423 10 18335424581648931367
23559900 14 17477200528083097006
241688 4 18049724022844165264
2748010 2 18266456503615813383
5084963 1 17986400111642836184
528886 8 18267017452077590473
63268167 104 18410858720208923169
66348 1 18411420579071748623
7364860 26 18343581828725196202

> <PUBCHEM_SHAPE_MULTIPOLES>
216.41
3.42
2.15
0.6
0.62
0.12
0
0.43
0
-0.76
0
0.03
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
471.991

> <PUBCHEM_SHAPE_VOLUME>
118.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005545 (1-Methylphthalazine)

Structure for CDB005545 (1-Methylphthalazine)