ContaminantDB: Showing structure for CHEM007804: VALERALDEHYDE PROPYLENEGLYCOL ACETAL

156273
  -OEChem-09042104433D

26 26  0     1  0  0  0  0  0999 V2000
   -0.8963   -0.6906   -0.4070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4220    1.5596    0.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369    0.6638   -0.5181 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8627    0.8333    0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0688   -0.6086    0.4082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6063    0.7671    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9547   -0.0965   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2725    0.1023    0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0269   -1.7331    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3673   -0.7973   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2988    0.8918   -1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6958    0.6209    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884    1.8791    0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482   -0.6726    1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1116    0.8099   -0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2749    1.1558    0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6404   -1.1425   -0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1086    0.0960   -1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1312   -0.1120    1.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931    1.1475    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2942   -1.7246   -0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5566   -2.7027    0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9425   -1.6607    0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5558   -0.5840   -1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0921   -1.8527    0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3002   -0.6392    0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  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  6  1  0  0  0  0
  5  9  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
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 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
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
156273

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
49
26
39
2
45
53
28
25
34
37
50
20
52
42
27
48
43
6
24
47
54
19
51
17
40
11
5
7
16
29
46
35
4
38
32
18
41
8
3
36
22
30
13
23
12
9
44
33
14
31
10
21
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
2 -0.56
3 0.56
5 0.28
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
5 1 2 3 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0002627100000001

> <PUBCHEM_MMFF94_ENERGY>
11.39

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.338

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18342733052576442624
12897270 3 11891327660262927304
12932764 1 17385997343764099804
13024252 1 15213023721965897397
14325111 11 18410573981384056496
14577589 140 18202280290493343310
177051 138 18409730690198807062
19422 9 18334582351858420814
20201158 50 18272089362057285382
20211469 26 18343578572992318903
20281407 28 18410576193097022258
20645464 45 17704076170269089188
20871998 184 18273496792654140015
21061003 4 17489870453254618280
21293036 1 12612757925577444504
22485316 2 18334009480593953226
23402539 116 18201431455534118645
23552423 10 18114464577563553861
369184 2 15913326888157924061

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
6.62
1.43
0.7
6.1
0.15
-0.01
2.61
-0.46
-1.15
-0.01
0.06
0
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
368.562

> <PUBCHEM_SHAPE_VOLUME>
121.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007804: VALERALDEHYDE PROPYLENEGLYCOL ACETAL

Structure for CHEM007804: VALERALDEHYDE PROPYLENEGLYCOL ACETAL