ContaminantDB: Showing structure for CHEM064342: Propanoic acid, 2-methyl-, cyclohexyl ester

70792
  -OEChem-09222609273D

30 30  0     0  0  0  0  0  0999 V2000
    0.4796    0.8975    0.2183 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391   -0.0745   -1.5851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157    0.5279   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0004   -0.9820   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775    1.3027    0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4098   -1.4152   -0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2870    0.8697    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4711   -0.6394    0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329    0.2969   -0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6968    0.1469    0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847   -1.1809    1.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0285    0.2503   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9001    0.8089   -1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7975   -1.2781    0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2853   -1.5415   -0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7522    2.3785    0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7254    1.1547    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307   -2.4886   -0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561   -1.2567   -1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4851    1.1639   -0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0198    1.3917    0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4684   -0.9243   -0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4178   -0.9128    1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6543    0.9730    1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4129   -1.3081    1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938   -2.0265    0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489   -1.2332    1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8676    0.2087    0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0936    1.1943   -0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1501   -0.5638   -0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70792

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
20
31
25
2
21
32
34
15
24
35
26
29
4
6
7
33
22
3
16
14
19
17
13
8
28
27
18
5
12
10
23
11
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.06
2 -0.57
3 0.28
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 10 11 12 hydrophobe
6 3 4 5 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>
0001148800000001

> <PUBCHEM_MMFF94_ENERGY>
12.9619

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 16660362589161149236
107287 299 16343992407324268396
10857977 72 17846777429489049433
11062470 55 18411699898038264620
12932764 1 18259980466212467228
13581323 91 18411698789857457577
14144814 61 18408884022915763227
14325111 11 18410292488795005537
15219456 202 17489597722767921270
15375462 189 18260827098792479160
15669948 3 18343014527648248247
15775835 57 18335140868978383385
16945 1 18272941509565299965
18175812 5 17275100660878647908
19422 9 18187364302971585730
20201158 50 17561086903611809589
20279233 1 17632302263348157493
20645464 45 17632863018620704671
20645476 183 17968110758228605655
20645477 70 16733527347963216210
20871998 184 17917150610573860311
21061003 4 16486975132693511345
22445834 79 18260542299289730066
232386 152 18410577322420272086
23402539 116 17989197149756202461
23463225 33 18261671484825409395
23552423 10 18118404188103324285
23559900 14 18059582330551973894
2748010 2 17983030950876520589
3248919 1 17775288248603157641
581208 293 17530681005231803898
6333449 129 17989487424751474861
75552 356 18342737442117343567
77492 1 18113338613115994772

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
6.57
1.32
1.01
1.67
0.17
0.09
0.31
-0.65
-0.72
-0.16
0.55
0.14
-0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
457.443

> <PUBCHEM_SHAPE_VOLUME>
141.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM064342: Propanoic acid, 2-methyl-, cyclohexyl ester

Structure for CHEM064342: Propanoic acid, 2-methyl-, cyclohexyl ester