ContaminantDB: Showing structure for CHEM006699: METHYL PHENYLACETATE

7559
  -OEChem-09042104473D

21 21  0     0  0  0  0  0  0999 V2000
    3.0843   -0.0416    0.5023 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6003    0.0932   -1.2586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6075   -0.0120    0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7917   -0.0176    1.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692    1.1983    0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545   -1.2168    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8405    0.0193   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776    1.2038   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5631   -1.2113   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2245   -0.0009   -0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798   -0.0143   -0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9497    0.8479    1.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577   -0.9172    1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7755    2.1439    0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495   -2.1665    0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0926    2.1461   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668   -2.1492   -0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2432    0.0033   -0.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730    0.9202   -0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1315   -0.8768   -1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1082   -0.0685    0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  2  0  0  0  0
  6 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7559

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
6
3
8
5
7
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.15
11 0.28
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.57
3 -0.14
4 0.2
5 -0.15
6 -0.15
7 0.66
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 3 5 6 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00001D8700000001

> <PUBCHEM_MMFF94_ENERGY>
21.9549

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18344145895153732696
12716758 59 18411976975047631235
12897270 3 18342173375430207843
12932764 1 18410569587220997992
13024252 1 17675927607952529811
14325111 11 18408882906371998258
14993402 34 17822005415156039063
15775835 57 17895192160454518525
16945 1 18411125940542443859
200 152 15195280911133411685
20201158 50 17561083600666050926
20279233 1 17489871531143657862
20645476 183 17894905239876235243
20653085 51 16226047829330160223
21061003 4 16630529565354329979
21119208 17 18113897160685778823
23402539 116 18342728598832649781
23559900 14 18272082778489456386
29004967 10 16343703244192476523
57812782 119 18131628985118320382
6333449 129 18272649043598493249

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
6.08
1.16
0.91
5.03
0.01
0.02
0.04
1.28
-1.04
-0.02
0.27
-0.01
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
438.321

> <PUBCHEM_SHAPE_VOLUME>
124.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006699: METHYL PHENYLACETATE

Structure for CHEM006699: METHYL PHENYLACETATE