Cannabis Compound Database: Showing structure for CDB005547 (4-Methylquinazoline)

241520
  -OEChem-10041915013D

19 20  0     0  0  0  0  0  0999 V2000
    0.6252    1.8581    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3339    0.1589   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0036   -0.4561   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3284    0.9102    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3539   -0.7642   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0091   -1.4385   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6770    1.2577    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324   -2.1807    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3488   -1.0631   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6828    0.2867    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9043    1.4310   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7760   -2.4996   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9651    2.3073    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9274   -2.2234    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860   -2.7061    0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4859   -2.7085   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1284   -1.8186   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7262    0.5886    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6677    2.1996   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  2  0  0  0  0
  2  5  2  0  0  0  0
  2 11  1  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
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  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>
241520

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
10 -0.15
11 0.47
12 0.15
13 0.15
17 0.15
18 0.15
19 0.15
2 -0.62
4 0.31
5 0.17
6 -0.15
7 -0.15
8 0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
3 1 2 11 cation
6 1 2 3 4 5 11 rings
6 3 4 6 7 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>
0003AF7000000001

> <PUBCHEM_MMFF94_ENERGY>
32.2556

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.329

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11754049115314031112
12524768 44 18340489958772392031
12897270 3 18338234984956535693
16945 1 18410856598426441989
17990270 104 18410573967998196090
18185500 45 18411417314875550091
193761 8 18338516331005307425
19973954 147 18410858745978583825
20201158 50 18409443700199251719
21040471 1 17761775461161627168
21501502 16 18411138030558968239
23402655 69 18341035364586217509
23552423 10 18335424581627845343
23559900 14 17477200536688836366
241688 4 18121781616908466968
2748010 2 18266456507879151671
5084963 1 17986400111663896232
528886 8 18267017452077583977
63268167 104 18410858724488053225
66348 1 18411420583361447655
7364860 26 18343581828751582962

> <PUBCHEM_SHAPE_MULTIPOLES>
216.41
3.44
2.11
0.6
0.67
0.2
0
0.33
0
-0.75
0
0.02
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
474.468

> <PUBCHEM_SHAPE_VOLUME>
115

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005547 (4-Methylquinazoline)

Structure for CDB005547 (4-Methylquinazoline)