Cannabis Compound Database: Showing structure for CDB005679 (Phenylurea)

6145
  -OEChem-10201905093D

18 18  0     0  0  0  0  0  0999 V2000
    2.3069   -1.3072    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524    0.7461    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619    0.6643   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1915    0.3708    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1880    1.3469    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5386   -0.9803    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5316    0.9721   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8822   -1.3550   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8786   -0.3788   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893   -0.0790    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9320    2.4035    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1755   -1.7918    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3308    1.7474    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3075    1.7321   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1540   -2.4067   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9247   -0.6707   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3697    0.2114   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4510    1.6786   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6145

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
5
11
7
6
10
4
9
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.69
11 0.15
12 0.15
13 0.37
14 0.15
15 0.15
16 0.15
17 0.37
18 0.37
2 -0.55
3 -0.8
4 0.12
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
1 3 donor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000180100000001

> <PUBCHEM_MMFF94_ENERGY>
27.6699

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.346

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340759442136940001
12897270 3 18410575119281306172
12932764 1 17417804063044455462
13024252 1 15719109167428938953
14325111 11 18410575050366806465
16945 1 18410574015458899781
20201158 50 18413669123405854942
20871998 184 18201443639781422039
23552423 10 18260550064585163791
369184 2 18272368663701234529

> <PUBCHEM_SHAPE_MULTIPOLES>
189.96
4.79
1.44
0.59
2.75
0.13
0
-0.12
0
-0.39
0
-0.07
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
392.343

> <PUBCHEM_SHAPE_VOLUME>
108.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005679 (Phenylurea)

Structure for CDB005679 (Phenylurea)