ContaminantDB: Showing structure for CHEM006610: METHYL HEXANOATE

7824
  -OEChem-09042106473D

23 22  0     0  0  0  0  0  0999 V2000
    2.7620    0.7607    0.0122 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553   -1.3600   -0.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1165    0.4595   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7953   -0.3150   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3148   -0.4865    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235    0.6064   -0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6289    0.2783    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7378   -0.1423   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0770    0.1988    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720    1.0498   -0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1480    1.1655    0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7526   -0.9269    0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576   -1.0127   -0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3037   -1.1748   -0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2487   -1.0954    0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3958    1.2064   -0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997    1.2800    0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6852    0.9507    0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7416    0.8759   -0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4720   -0.4174    0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7970    1.0210    0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2709   -0.4065   -0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1918   -0.4007    0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7824

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
6 0.06
8 0.66
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 7 hydrophobe
4 3 4 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00001E9000000001

> <PUBCHEM_MMFF94_ENERGY>
2.6544

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410575093590649609
12932764 1 16988266608627910281
14325111 11 18410856542908319791
17834076 25 18333453144563100621
18342897 14 18060422404601366921
190213 19 17346884459209372137
20201158 50 18333453144468239683
20279233 1 17894919524836968867
20645477 70 18340201874136775927
20719005 15 18410573993746660481
22485316 2 18335135389038093291
23402539 116 17240755211814035823
23402655 69 18341326713270702661
3248919 1 14418141660288918921

> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
8.31
0.93
0.6
2.8
0.15
0
-0.61
0.26
-0.27
-0.01
0.05
-0.01
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
311.314

> <PUBCHEM_SHAPE_VOLUME>
112.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006610: METHYL HEXANOATE

Structure for CHEM006610: METHYL HEXANOATE