ContaminantDB: Showing structure for CHEM011795: Propanoic acid, 2-(1,1-dimethylpropoxy)-, propyl ester, (2S)-

16063805
  -OEChem-09152621393D

36 35  0     1  0  0  0  0  0999 V2000
    1.4295   -0.8226    0.8945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2518   -0.5810    0.1421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2830   -0.3529   -1.9384 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9449    0.4306    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8158    1.2342   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5270    1.1533    1.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0584    0.1432   -0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8663   -1.5644   -0.1752 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2361    2.6068   -0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3665   -2.8870    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2632   -0.7576   -0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3987    0.1451   -0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3966    0.2519    0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6510    1.0003    0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0716    1.3762    0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7455    0.9576   -1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2552    0.5165    2.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390    1.3738    2.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0244    2.0904    1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6913   -0.1415   -1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044   -0.6708   -0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961    1.0220   -0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992   -1.8085   -0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4186    3.0735   -1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1132    2.5751   -1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4691    3.2767    0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105   -2.7408    1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064   -3.4832    0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1612   -3.4660   -0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1037    1.1445   -0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8521   -0.3942   -1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9256    0.7563    1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6609   -0.7521    1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1575    0.4910   -0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3498    1.0626    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4121    2.0198    0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16063805

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
3
2
6
1
5
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.56
11 0.66
12 0.28
2 -0.43
3 -0.57
4 0.28
8 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 14 hydrophobe
1 3 acceptor
1 9 hydrophobe
3 4 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00F51D3D00000004

> <PUBCHEM_MMFF94_ENERGY>
77.041

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.378

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18336824200138026579
12633257 1 17749384880208630273
13380536 305 18336557100269364156
14252887 29 12179847190872301641
15775835 57 17846213384371890809
15906896 17 17911516811403123319
16945 1 18041547135278165790
18511873 20 18273217516816586284
20511035 2 17986395709760274334
20539784 86 18335425604252184955
20653085 51 17417532543775693178
21524375 3 18130786810640307693
21730867 7 18261120638543372507
230 275 18271255958171516441
23380061 451 16660360363777525809
23558518 356 18123745619543597206
2748010 2 18046887313120348804
276578 36 18412825785044407266
3060560 45 18343304730003831367
5084963 1 18129668628510192646
6333272 397 18337396062412370307
7364860 26 18057609772037138631
81228 2 17760638565891067835
9999458 23 18334868228812743261

> <PUBCHEM_SHAPE_MULTIPOLES>
270.51
5.48
2.35
1.27
7.49
0.68
-0.05
-2.67
1.63
-1.04
-0.03
-0.46
-0.2
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
517.606

> <PUBCHEM_SHAPE_VOLUME>
166.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM011795: Propanoic acid, 2-(1,1-dimethylpropoxy)-, propyl ester, (2S)-

Structure for CHEM011795: Propanoic acid, 2-(1,1-dimethylpropoxy)-, propyl ester, (2S)-