SynCED: Showing structure for CHEM015254: Cyclohexanepropanol, .alpha.,.alpha.-dimethyl-

14434313
  -OEChem-10101916043D

34 34  0     0  0  0  0  0  0999 V2000
   -3.1888   -1.1902   -0.6127 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0355   -0.2857   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341    1.0967    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0375   -1.3562    0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3798   -0.6487    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657    1.4596   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4681   -0.9891   -0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8576    0.3891    0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3932    0.3951   -0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589    0.0594   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7829    1.1296   -0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0947   -0.0597    1.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0552   -0.2479   -1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3343    1.1234    1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7916    1.8838   -0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7794   -2.3235   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9814   -1.4843    1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6436   -1.6347   -0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088   -0.7283    1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1370    2.4216    0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285    1.5863   -1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5652   -1.0043   -1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1607   -1.7423    0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8623    0.6480   -0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    0.3630    1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1766    1.3744    0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957    0.4917   -1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8352    0.8857   -0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6687    1.1857   -1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773    2.1184   -0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672   -0.9215    1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1568   -0.2271    1.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7775    0.8440    2.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1154   -1.3939   -0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 34  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14434313

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
10
4
16
5
8
3
6
18
13
2
12
19
7
11
14
9
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
10 0.28
34 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 10 11 12 hydrophobe
6 2 3 4 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00DC400900000001

> <PUBCHEM_MMFF94_ENERGY>
16.2698

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18201720622253638558
10608611 8 18334572455795250733
10980938 120 18412544323395606054
11132069 177 18413382142370624696
11471102 20 18411415090520327804
11615757 297 18202567293140410521
124424 183 18187923941468213737
12500047 106 17385721374813987651
12932764 1 18408047299015129631
13296908 3 17894635859189345843
13705890 14 11167940268909946132
13922767 16 18410849945764836592
14144814 61 18060702783844250818
14251717 144 18411976975179616822
14325111 11 18410572907130510181
15219456 202 18260551121110169360
15653759 3 17603310349173448569
15775835 57 18342739632540108645
17844478 74 18113341898734568196
18175812 5 17967534575206300935
18186145 218 18272942608749925590
190213 19 17703790318752339262
19422 9 17988928880975784215
200 152 18059847385884568479
20201158 50 18334858294611468098
20279233 1 17967253096108767683
20606313 2 18411697686552191364
20645464 45 17748548139016746715
20645477 70 18339636729080442102
20871998 22 18055637205744252286
22485316 2 18409443670071118710
23402539 116 18261381257079733532
23402655 69 18413387618385589388
3248919 1 17275108305994190487
57812782 119 18040996249856210928
581208 293 18409444812959550916
93112 12 18411415098909724447

> <PUBCHEM_SHAPE_MULTIPOLES>
241.09
7.76
1.4
0.89
1.44
0.09
-0.24
0.65
-0.04
-0.59
0.11
0.71
-0.03
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
462.226

> <PUBCHEM_SHAPE_VOLUME>
147.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D SDF PDB SMILES InChI

Showing structure for CHEM015254: Cyclohexanepropanol, .alpha.,.alpha.-dimethyl-

Structure for CHEM015254: Cyclohexanepropanol, .alpha.,.alpha.-dimethyl-

Structure