Cannabis Compound Database: Showing structure for CDB005548 (2-Methylquinazoline)

588987
  -OEChem-12282221153D

19 20  0     0  0  0  0  0  0999 V2000
    1.0504    1.1071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9417   -1.1317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4475   -0.7659    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2016    0.6169    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006    1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753   -1.5887   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0539    0.2063    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8405   -0.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6097    0.9820   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4395    0.7578   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9461   -2.3384   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1472    2.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5850   -2.6711   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8563   -0.7725   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4468    1.6741   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7462    0.9848   -1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4895    1.6760    0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472    0.0398    0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  2  0  0  0  0
  2  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
588987

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
10 -0.15
11 0.14
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.62
4 0.31
5 -0.15
6 -0.15
7 0.16
8 0.48
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
3 1 2 8 cation
6 1 2 3 4 7 8 rings
6 3 4 5 6 9 10 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>
0008FCBB00000001

> <PUBCHEM_MMFF94_ENERGY>
29.869

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.329

> <PUBCHEM_SHAPE_FINGERPRINT>
12524768 44 18267591208374638719
12897270 3 18411699889363830149
12932764 1 17346589785687423558
13024252 1 11963380860702253301
13380535 76 18410008831901263290
14325111 11 18410575067557257632
15775835 57 18412832369234585665
16945 1 18410575114849208263
17844478 74 18114476599540888921
193761 8 17834113039685379556
19973954 147 18339364041611586733
20201158 50 18410008849233859907
20871998 184 18129104592120307103
21040471 1 18410573959439702118
21501502 16 18339077086277822371
23235685 24 18409724075579893092
23402655 69 18268976623792144941
23463225 33 18334289834594736170
23552423 10 18261676973809502807
2748010 2 18338518512859074623
369184 2 16370720435288624593
5084963 1 18201159944010791273
528886 8 18410851083630392323
53812653 166 18271802449620401216
63268167 104 18340207397131824505
6333449 129 18341609347424229405
7364860 26 18198340659186007598

> <PUBCHEM_SHAPE_MULTIPOLES>
216.41
4.41
1.64
0.6
1.46
0.17
0
-0.82
0
-0.19
0
-0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
472.854

> <PUBCHEM_SHAPE_VOLUME>
115.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005548 (2-Methylquinazoline)

Structure for CDB005548 (2-Methylquinazoline)