ContaminantDB: Showing structure for CHEM011271: Benzoic acid, 2-hydroxy-, cyclohexyl ester

101330
  -OEChem-10101915573D

32 33  0     0  0  0  0  0  0999 V2000
   -0.8910   -0.1012   -0.9983 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2056   -2.1230   -0.9014 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2154   -1.9357    0.9174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1674   -0.6805   -0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2406   -1.1327    0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2493    0.3494   -1.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2259    0.0490    1.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2354    1.5282   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3194    1.0607    1.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1847   -0.9073   -0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3686   -0.1071   -0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3226   -0.6609    0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4735    1.1848   -0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4269    0.1078    0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776    1.9535   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5542    1.4151    0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2999   -1.5422   -1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -1.8149    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1734   -1.6926    0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2337   -0.1331   -1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1051    0.7338   -2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476    0.5434    1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3638   -0.3165    2.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0755    2.1965   -0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3185    2.1133   -0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3020    0.6072    1.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2385    1.9234    2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7361    1.6254   -1.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1955   -0.2985    1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6788    2.9704   -0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142    2.0136    0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832   -2.1319    1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  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  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  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
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101330

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
15
54
38
56
24
57
7
26
17
25
58
28
21
22
16
23
9
27
39
6
19
32
20
35
49
45
18
14
34
11
55
30
33
8
31
12
13
53
2
47
48
52
5
10
4
3
42
40
43
46
51
36
37
41
50
44

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.63
11 0.09
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.57
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.45
4 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

> <PUBCHEM_CONFORMER_ID>
00018BD200000001

> <PUBCHEM_MMFF94_ENERGY>
36.401

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17530681026184504724
10465860 228 18129949974780237838
10498660 4 16343707603848305841
10980938 120 18334007315909291564
11471102 22 17967246507729012816
11578080 2 11891610307814092967
11640471 11 17988641869991794889
12251169 10 18187367635955708973
12346177 29 14707198951211180995
12382932 28 18260547839744664160
12633257 1 17603298250224429704
12670545 47 17603305963922103623
13296908 3 11674874532632813342
13693222 15 17604154847244488569
13693222 7 17561093457958815025
13705890 14 11240004460160143396
13764800 53 17560254595122133907
15209294 21 18198043976099341376
15239191 94 11530484423816729257
15309172 13 18409728486590473030
15653759 3 16950281806040085749
15775835 57 17988926664925692329
16945 1 18113616776857588718
18186145 218 17488759950911013756
18522851 12 11241973642203631393
18981168 100 17844555295009229055
19049666 15 17097195139539287095
192875 21 18200574939717179773
201361 129 18409449215359214104
20233049 118 17775560949262311512
20279233 1 16805595980061397283
20361792 2 11746935425321785891
20510252 161 17914895572070146455
21524375 3 18201999962283547622
21713013 43 11600002163316931609
21731516 1 12107795133110177467
232386 152 13262396678356790600
23402539 116 15410622475811042920
23557571 272 14907884029504854981
2748010 2 17903329560745105510
305870 269 18202007607483680870
474 4 18341613664272524345

> <PUBCHEM_SHAPE_MULTIPOLES>
311.66
6.63
1.89
1.36
0.02
0.14
0.27
-2.67
1.53
-0.67
-0.09
0.8
0.03
-0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
656.58

> <PUBCHEM_SHAPE_VOLUME>
173.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM011271: Benzoic acid, 2-hydroxy-, cyclohexyl ester

Structure for CHEM011271: Benzoic acid, 2-hydroxy-, cyclohexyl ester