ContaminantDB: Showing structure for CHEM006505: 4-METHYLBENZALDEHYDE PROPYLENEGLYCOL ACETAL

94001
  -OEChem-10091916013D

27 28  0     1  0  0  0  0  0999 V2000
   -1.9085   -0.2765    0.9404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6646    1.3048   -0.7831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1332   -0.1754    0.2099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1188    0.8197    0.4539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6887    0.3691   -1.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3198    0.4137    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8167   -1.5236    0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407    1.3535    0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6365   -0.9038   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854   -0.3390   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6719    0.9777    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9677   -1.2797   -0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4085   -0.7406   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7721    0.5477    0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1860    1.6259    1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2392   -0.4018   -1.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4905    0.8657   -1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7372   -1.4661   -0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1567   -2.2733   -0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0627   -1.8869    1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1090    2.3829    0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1386   -1.6525   -0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558    1.7203    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991   -2.3075   -0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0761   -0.1458    0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5629   -1.7907   -0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6999   -0.6014   -1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  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
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
94001

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
3
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.56
10 -0.14
11 -0.15
12 -0.15
13 0.14
2 -0.56
21 0.15
22 0.15
23 0.15
24 0.15
3 0.28
4 0.7
5 0.28
6 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
5 1 2 3 4 5 rings
6 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
00016F3100000002

> <PUBCHEM_MMFF94_ENERGY>
30.1391

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.337

> <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 16950577600880866582
11769659 78 18412541020091118715
12032990 46 18343306933775539590
12251169 10 11383821688779044277
12897270 3 18335133176818660557
12932764 1 17822006484687350329
13296908 3 18411133640949449921
13690532 89 18412826859387708714
13705890 14 18410572898888722168
14252887 29 17346607352673513094
14325111 11 18412262852328968248
15219456 202 18408880763151902777
16945 1 18272086085107865360
17844478 74 18407762551426242165
18175812 5 18408039623871603109
18186145 218 18333446530128971905
19422 9 17775010119421528505
200 152 17988635294591985111
20201158 50 18409730638305830203
20645476 183 14562813291611606971
20645477 70 18131060524484508031
20871999 31 17748817523892738463
21061003 4 18273496788501681865
221490 88 18266182914304949474
23402539 116 17240478096070842654
23402655 69 18411696552274721477
23557571 272 17967250875731988805
23559900 14 18261947432933558202
25610 137 18343023328057408225
2748010 2 18124881406918277234
2871803 45 18262227924099332135
57812782 119 18334289872880137640
76465 3 18260818298273107978
8809292 202 18334299811308438499

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
6.96
1.45
0.85
0.57
0.06
0.09
2.44
0.5
-0.01
0
-0.43
-0.09
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
536.054

> <PUBCHEM_SHAPE_VOLUME>
146.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006505: 4-METHYLBENZALDEHYDE PROPYLENEGLYCOL ACETAL

Structure for CHEM006505: 4-METHYLBENZALDEHYDE PROPYLENEGLYCOL ACETAL