ContaminantDB: Showing structure for CHEM025379: Methylisocaproate

17008
  -OEChem-09042107323D

23 22  0     0  0  0  0  0  0999 V2000
   -2.2785   -0.8505    0.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7335    1.3700   -0.1870 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    0.3106   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287    0.8063   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024   -0.3150    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7545   -0.7428   -1.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8265   -0.2605    1.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4167    0.2001   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6695   -0.5182    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363    1.1741   -0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8875    1.5606    0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8435    1.3212   -1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1131   -0.7904    1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1188   -1.0684   -0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301   -0.3873   -2.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2505   -1.6915   -0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8279   -0.9541   -1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5944    0.4591    2.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2890   -1.1903    1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -0.4839    1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2444   -1.4396    0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9155   -0.0798   -0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9273    0.1693    0.8753 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  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  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>
17008

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
3 3 6 7 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>
0000427000000001

> <PUBCHEM_MMFF94_ENERGY>
9.2564

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18271801345586816177
11062470 55 13334733552875288559
12932764 1 17821730532970049381
14325111 11 18411702084150244549
177051 138 18187639202364058562
18342897 69 18333728039797697955
20715346 28 17917424298595410940
23552423 10 17459466645996327178
29004967 10 17704352165178798872
3248919 1 18272368676396388269
369184 2 16128654145777109641
5084963 1 18202012014098735038
8030462 33 17385448704409424780

> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
5.81
1.03
0.96
2.54
0.1
-0.15
-1.25
-0.43
0.12
0.17
-0.87
-0.1
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
315.622

> <PUBCHEM_SHAPE_VOLUME>
112

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM025379: Methylisocaproate

Structure for CHEM025379: Methylisocaproate