Cannabis Compound Database: Showing structure for CDB005852 (Methylstyrene diol)

15011963
  -OEChem-12282221563D

21 21  0     0  0  0  0  0  0999 V2000
    1.7001    1.8123    0.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4244    0.1910    0.0078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2799   -0.2525   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504   -0.5171   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9653   -0.0865   -1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9662   -0.1647    1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5598   -1.9775   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3368    0.1674   -1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378    0.0892    1.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0230    0.2552    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0743    0.4832    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450   -0.1524   -2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4466   -0.2920    2.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1583   -2.5035    0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6446   -2.1188   -0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1700   -2.4598   -0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8706    0.2967   -2.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8723    0.1575    2.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0909    0.4529    0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5168    2.3389    0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9001    1.0382    0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 20  1  0  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15011963

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.53
10 -0.15
11 0.15
12 0.15
13 0.15
17 0.15
18 0.15
19 0.15
2 -0.53
20 0.45
21 0.45
3 0.03
4 -0.17
5 -0.15
6 -0.15
7 0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 donor
1 7 hydrophobe
3 1 2 11 anion
6 3 5 6 8 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>
00E5107B00000001

> <PUBCHEM_MMFF94_ENERGY>
29.6649

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.409

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16588029043258253421
11031198 65 18334864904650448422
12326174 3 18336543794576972458
12423570 1 7967061199262605275
124424 183 17458892774162410176
12932764 1 17894914018435720179
13839132 238 17096355151373643213
15219456 202 17749670697080577114
15310529 11 18272649013665551995
15775835 57 17489312966362518825
16945 1 18411138030321539428
20201158 50 18040714744772505203
20645464 45 17530964670283152163
20645476 183 17704066296545444983
20871998 184 16733561510380800603
23402539 116 16950833800096469895
23552423 10 16916235347134870431
29004967 10 18334017159483814515
369184 2 18113615694652365563
5084963 1 18059568126551910580
77492 1 17704069564609537126
8030462 33 17346307185687874215

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
4.47
1.26
1.16
0.6
0.17
0
-0.63
-0.03
1.11
0.01
-0.89
0.02
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
444.103

> <PUBCHEM_SHAPE_VOLUME>
122.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005852 (Methylstyrene diol)

Structure for CDB005852 (Methylstyrene diol)