Cannabis Compound Database: Showing structure for CDB005712 (4-Ethoxyquinazoline)

589708
  -OEChem-10031915293D

23 24  0     0  0  0  0  0  0999 V2000
    1.9278   -0.6953   -0.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1252    2.0294    0.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.4941   -0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4319   -0.2664   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314    0.7202    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826    0.1919   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7638   -1.6323   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7592    0.3001    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2374   -0.1404   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0989   -2.0240   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0975   -1.0564    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2498   -1.2659    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1859    2.3451    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058   -2.4001   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5598    1.0374    0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3915    0.4659   -0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3878    0.4806    0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593   -3.0779   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1423   -1.3535    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2709   -0.8742    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1138   -1.8968    0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1190   -1.9123   -0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4259    3.4014    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  2  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  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
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
589708

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 -0.15
11 -0.15
13 0.47
14 0.15
15 0.15
18 0.15
19 0.15
2 -0.62
23 0.15
3 -0.62
5 0.31
6 0.39
7 -0.15
8 -0.15
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 2 3 13 cation
6 2 3 4 5 6 13 rings
6 4 5 7 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0008FF8C00000001

> <PUBCHEM_MMFF94_ENERGY>
37.2877

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.255

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18050568744111261510
12032990 46 18410015463336023619
13024252 1 16081378414347857977
14911166 2 18336817624722353925
15279308 51 18056475277795138007
15375462 189 18186522094228864858
16945 1 18410576171516658117
17804303 29 18343024376250714562
17990270 104 18049155867495869531
193761 8 17978510059394259493
20510252 161 18200310992522973600
20645477 70 17832412469419307215
20871998 184 18201436943832189198
20871998 22 18339079418481890010
21501502 16 18268155446918319629
2334 1 18194682806884502375
23402539 116 18271515412650375839
23463225 33 18410295830448366918
23552423 10 17975135662482489901
23559900 14 18340762642789603386
2748010 2 18266170815497815829
43471831 8 18118119178189804834
7364860 26 18053663860896246608
81228 2 18266754501590356536
8809292 202 18334017219671755874

> <PUBCHEM_SHAPE_MULTIPOLES>
251.7
5.38
2.3
0.6
4.88
0.73
0
-2.99
0.01
-0.5
0
-0.02
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
542.135

> <PUBCHEM_SHAPE_VOLUME>
137.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005712 (4-Ethoxyquinazoline)

Structure for CDB005712 (4-Ethoxyquinazoline)