Cannabis Compound Database: Showing structure for CDB005689 (2,4-Dimethylquinazoline)

241519
  -OEChem-10041915513D

22 23  0     0  0  0  0  0  0999 V2000
    0.9036    1.4325    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9540   -0.7362   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554   -0.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098    0.8534    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7239   -1.2833   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7292   -1.1380   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9694    0.6064   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4676    1.6274    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069   -2.7786    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8693   -0.3405   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380    1.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3115    1.2567    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8602   -2.2165   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923    2.7132    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2056   -3.1612   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262   -3.1808    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059   -3.1604    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8549   -0.7957   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6228    1.6737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3584    2.0286   -0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4985    1.7211    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1056    0.5291   -0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  2  0  0  0  0
  2  5  2  0  0  0  0
  2  7  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  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  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 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
241519

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
10 -0.15
11 -0.15
12 0.14
13 0.15
14 0.15
18 0.15
19 0.15
2 -0.62
4 0.31
5 0.17
6 -0.15
7 0.48
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
3 1 2 7 cation
6 1 2 3 4 5 7 rings
6 3 4 6 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0003AF6F00000001

> <PUBCHEM_MMFF94_ENERGY>
33.8481

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.329

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410575101879903847
12423570 1 14744404581499978004
12524768 44 18191589653316673383
12897270 3 18410855456007371869
13380535 21 18338813208024690545
13380535 76 18408600366196113771
14325111 11 18410575097664356640
14614273 12 18261101963793688517
14648413 74 18121501250107132513
15775835 57 18343025505605716753
16945 1 18266741272932686181
17990270 104 18122905326419203875
193761 8 17978509737103102116
19973954 147 18194966240614284825
20645476 183 17751093598676996774
20645477 70 18267860597946387919
20871998 184 17911246335974593254
21040471 1 18338799047464703108
21501502 16 18339357449126892273
2334 1 18410575110643924742
23402539 116 18126554850324792262
23402655 69 18341316813809078533
23463225 33 18334288735046113722
23552423 10 18264772064845406279
241688 4 17042324935194369050
2748010 2 18410015437650375614
369184 2 16370718253487605145
43471831 8 18335978735736554194
5084963 1 18130793420289066752
528886 8 18410851105126308329
53812653 166 18343579676630303976
54173680 148 17904764732340974242
63268167 104 18339925896548944297
7364860 26 18198060279235871478

> <PUBCHEM_SHAPE_MULTIPOLES>
236.99
4.12
2.29
0.6
0.43
1.25
0
-1.6
0
0.51
0
-0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
515.61

> <PUBCHEM_SHAPE_VOLUME>
128.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005689 (2,4-Dimethylquinazoline)

Structure for CDB005689 (2,4-Dimethylquinazoline)