Cannabis Compound Database: Showing structure for CDB005752 (Ditolylethane)

20735
  -OEChem-12282221483D

34 35  0     1  0  0  0  0  0999 V2000
    0.6597    1.5909    0.4182 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6596    1.5909   -0.4182 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5166    0.3607    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5165    0.3608   -0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4981    2.8600    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4979    2.8599   -0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485   -0.1477   -1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5486   -0.1476    1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2301   -0.2019    1.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2301   -0.2018   -1.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320   -1.2730   -1.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3322   -1.2728    1.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137   -1.3269    0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0138   -1.3268   -0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0647   -1.8624   -0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0648   -1.8623    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4126    1.6077    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124    1.6077   -1.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9779    3.7514    0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502    2.8031    0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7299    3.0061   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9777    3.7514   -0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298    3.0061    0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4498    2.8032   -0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0301    0.2954   -1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302    0.2954    1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1972    0.2094    2.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971    0.2094   -2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3789   -1.6855   -2.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793   -1.6852    2.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847   -1.7856    1.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5847   -1.7855   -1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765   -2.7372   -0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6766   -2.7371    0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1 17  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 18  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  2  0  0  0  0
  9 27  1  0  0  0  0
 10 14  2  0  0  0  0
 10 28  1  0  0  0  0
 11 15  2  0  0  0  0
 11 29  1  0  0  0  0
 12 16  2  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20735

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
7
2
6
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 0.14
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 0.14
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.14
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
000050FF00000001

> <PUBCHEM_MMFF94_ENERGY>
52.6356

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.299

> <PUBCHEM_SHAPE_FINGERPRINT>
11067466 332 17826525649212800492
11471102 22 17988909064471408066
11582403 64 15744345166483733949
116883 192 18341322323809052829
12326174 3 18123194764228332104
12363563 72 18409724062663699991
12553582 1 18410868654268143330
128993 33 10519706730039409570
13083527 12 18124007251950254808
13693222 7 9367345924822744054
14115302 16 17749388118328731703
16752209 62 18043525006852980673
16945 1 18410572885639881828
17990270 104 18412823611849010092
18981168 100 9151173164178470022
19766037 51 18262535761120939079
20361792 2 18411706503782485455
20645476 183 17319035844001864556
20645477 70 18195234740795825783
20711985 344 18263363599071834253
21501502 16 18410854364917406180
21731516 1 18338530684764905155
23184049 29 18408317774475139168
232386 152 18188487956879479690
23419403 2 15512706632559583712
23526113 38 18046038688165810413
23559900 14 17980191986532744058
23728640 28 17688305690277130282
2748010 2 18262510511298174317
549884 4 12901536940625057998
568465 68 17345456116696731362
576247 118 18194712364828516323
81228 2 18267862770435260265
8809292 202 17910672060477112470

> <PUBCHEM_SHAPE_MULTIPOLES>
329.27
5.15
2.84
1.35
0
2.07
0
-3.74
0
0
0
0
-0.49
0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
698.788

> <PUBCHEM_SHAPE_VOLUME>
176.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005752 (Ditolylethane)

Structure for CDB005752 (Ditolylethane)