ContaminantDB: Showing structure for CHEM005117: CINNAMALDEHYDE PROPYLENEGLYCOL ACETAL

101137
  -OEChem-10091915213D

28 29  0     1  0  0  0  0  0999 V2000
    2.6821   -0.5671    0.8014 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    0.0071   -1.4720 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559   -0.0967    0.3534 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6014    0.7504   -0.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073   -0.6906   -0.3983 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6632    0.6611    1.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5468   -0.1281   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5794   -0.8478   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9436   -0.3316   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1711    1.0336   -0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9750   -1.2206    0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4634    1.5224    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2674   -0.7318    0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5115    0.6397    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5441   -0.9716    0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1972    1.7285   -0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4362    0.8937   -1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8691   -1.7516   -0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0493    1.4925    1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8398    0.0052    2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6237    1.0562    1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202    0.9186    0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5081   -1.9005   -0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3913    1.7550   -0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8005   -2.2917    0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6553    2.5899   -0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0835   -1.4190    0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5179    1.0203    0.4347 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  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  3  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101137

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
2 -0.56
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 0.28
4 0.28
5 0.7
7 -0.29
8 -0.18
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
5 1 2 3 4 5 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00018B1100000008

> <PUBCHEM_MMFF94_ENERGY>
32.5415

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.338

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 17531251689893830317
11132069 177 18335424543342339957
11543360 7 13542455479759000039
12251169 10 17894631452415912510
13081056 2 17989489614936999320
13214271 11 18272086102540870919
13675066 3 18409165493819318866
13897977 58 18335147513625242581
14123238 8 18060418032029006827
14455015 7 13479130160035316712
15375358 24 17846778507330655383
18186145 218 16487259863165871686
18522853 276 18409166614779428801
19050596 39 17894914039757367883
200 152 15430033275414859051
20279233 1 17775569731958735103
20432913 95 15213016042274137648
20645477 56 18060418031802225127
20645477 70 15913338961553632550
22646028 1 17095240328087333778
22854114 59 18060701697338915675
22926399 37 16415759730292405075
23048698 100 17022906761078762772
2306618 200 17385713674296348485
23402539 116 18334850645834045687
23402655 69 13542471955454111754
23557571 272 18272104785068574389
23559900 14 18341060601186457158
23590187 198 17458056049955834906
26918003 58 15719392832617522009
42 15 17095240306786505594
449060 50 17275105054397979126
474 4 16807589515197455252
5104073 3 18339930299196592803
522135 26 13973970887264736854
5281201 14 16415211039752056712
5374978 207 18113621200563244017
573450 72 17967809449071387801
633830 44 15769509650553352559

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
10.45
1.23
1.01
2.31
0.17
0.01
2.05
2.38
-1
0.03
1.26
0.1
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
577.052

> <PUBCHEM_SHAPE_VOLUME>
157.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005117: CINNAMALDEHYDE PROPYLENEGLYCOL ACETAL

Structure for CHEM005117: CINNAMALDEHYDE PROPYLENEGLYCOL ACETAL