Cannabis Compound Database: Showing structure for CDB000762 (5,7-Dihydroxyindan-1-spiro-cyclohexane)

71333767
  -OEChem-10051904103D

34 36  0     0  0  0  0  0  0999 V2000
    0.4038   -2.4578   -0.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5536   -0.1312   -0.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697    0.2281    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412    1.7009    0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8256   -0.6870    1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796    0.1135   -1.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4193   -0.0513    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2532    2.3344    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1941    0.3264   -1.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3311   -0.4269    1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9104   -0.5701   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546    1.1428    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700   -1.2754    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380    1.1372   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4651   -1.2906   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1940   -0.0927   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0049    1.7149    1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9193    2.2862    0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4386   -0.5666    2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6807   -1.7420    0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683   -0.8837   -1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2108    0.8267   -1.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189    3.1137    0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1173    2.7428   -0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4273    1.3754   -1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5772    0.1243   -2.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8282   -1.1339    1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5400    0.5779    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8270   -1.6153   -0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9787   -0.3265   -0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0972    2.0672   -0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9941   -2.2396   -0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0443   -3.1873   -0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -1.0594   -0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 33  1  0  0  0  0
  2 16  1  0  0  0  0
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71333767

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.53
12 -0.14
13 0.08
14 -0.15
15 -0.15
16 0.08
2 -0.53
3 0.14
31 0.15
32 0.15
33 0.45
34 0.45
7 -0.14
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 donor
5 3 4 7 8 12 rings
6 3 5 6 9 10 11 rings
6 7 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
17

> <PUBCHEM_CONFORMER_ID>
0440778700000001

> <PUBCHEM_MMFF94_ENERGY>
42.0916

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.459

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18412266163643057048
10967382 1 18411421734655451546
11132069 177 18272080634789208994
11471102 20 18410571816409426461
11578080 2 12904333175046777303
12032990 46 18410299111766366746
12236239 1 17489590078037376851
13140716 1 18196368345973886482
13862211 1 18411696578609170294
14251717 144 18412543245158569079
14993402 34 17989481935588111487
15219456 202 18113898303437314181
15309172 13 18341336659940349259
16945 1 18341330067344690080
17844478 74 18040439905942331453
18175812 5 17822293530289339351
18186145 218 18342457083790048916
18534176 82 17312822688719281347
19010151 120 17918266575957511869
193761 8 17906737994708258248
19422 9 17560804363609849159
200 152 18343858914144960709
20201158 50 18333168362530280315
20525323 117 18270964518427515608
20645477 70 18340196385120936671
21061003 4 18410580612608086737
21267235 1 18341623619722087695
21501502 16 18122343476103718752
22112679 90 17060342976221389129
221490 88 18121781904935552211
2334 1 17835802272093106002
23388829 49 18272654532324260353
23402539 116 18272083890432337806
23419403 2 16882769709046596616
23493267 7 17676200256207230769
23557571 272 17095523985345216101
23559900 14 17749662983804733914
25 1 18188479173766317997
25610 137 18409733949709674148
2748010 2 17979922927672788298
296302 2 16805326595538892310
34934 24 18197220252442006153
474 4 17272271720640212752
528886 8 18412822503641842466
77492 1 17489591186022855705
81228 2 18120374259163273304
8809292 202 18041568043279456275

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
6.13
1.88
1.02
0.87
0.19
-0.08
-1.11
-0.55
0.6
0.17
-0.97
0.01
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
690.627

> <PUBCHEM_SHAPE_VOLUME>
174

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB000762 (5,7-Dihydroxyindan-1-spiro-cyclohexane)

Structure for CDB000762 (5,7-Dihydroxyindan-1-spiro-cyclohexane)