ContaminantDB: Showing structure for CHEM006233: ISOVALERALDEHYDE DIETHYL ACETAL

19695
  -OEChem-10012103073D

31 30  0     0  0  0  0  0  0999 V2000
    0.3274   -1.3528    0.2603 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4863    0.6956    0.1219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750    0.0388    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094    0.6993    0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2915   -0.0092   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5921   -0.0423   -1.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3790    0.8162    0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097   -2.0996   -0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4840    2.0487   -0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765   -3.5003    0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7802    2.7054    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2663   -0.9806    0.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483    0.7508    1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0002    1.7311    0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2034   -0.0296   -1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8977   -0.7097   -1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6005   -0.4386   -1.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5378    0.9442   -1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1850    0.8581    1.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3517    0.3339    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4526    1.8438    0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3191   -2.1438   -1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3639   -1.6286   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754    2.0930   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922    2.6322    0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1963   -4.1052   -0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4549   -3.4719    1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4273   -3.9917    0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8133    3.7511   -0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971    2.6637    1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    2.1785   -0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  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 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19695

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
13
14
5
10
16
9
7
8
11
2
12
15
3
17
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
2 -0.56
5 0.56
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <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>
00004CEF00000001

> <PUBCHEM_MMFF94_ENERGY>
17.1524

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.262

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18409450310227617596
12759256 9 18337378353734818050
14817 1 11158997098690076959
17841504 4 18192443965419757083
18380122 1 17895482526477651577
19021347 4 18122630714857923298
20711985 344 16966873157272426779
21061003 4 18045789974814797547
21499 59 18265889344837522405
21524375 3 18200593742772797852
23211744 41 17676759968056004081
23552423 10 18342173349998014247
23598291 2 18131071494042140837
2748010 2 18191318275728993358
305870 269 18411419535379326185
3071541 236 17763165235358917960
58734987 140 18049703153571693837
7364860 26 18340492170601278761
81228 2 17039786171604417818

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
4.4
3.57
0.9
3.06
2.21
-0.18
-2.14
0.24
-4.85
0.32
0.67
-0.02
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
384.692

> <PUBCHEM_SHAPE_VOLUME>
139.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006233: ISOVALERALDEHYDE DIETHYL ACETAL

Structure for CHEM006233: ISOVALERALDEHYDE DIETHYL ACETAL