ContaminantDB: Showing structure for CHEM044728: methyl formylphenylacetate

110729
  -OEChem-10101915553D

23 23  0     1  0  0  0  0  0999 V2000
    1.8479   -1.3290   -0.6054 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7373    0.2983    0.7653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473    2.8252    0.4734 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7521    0.7645   -0.5612 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5962    0.1491   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7756   -0.4872    0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6141    0.2393   -1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970   -0.0867   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430    2.2116   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0163   -1.0533    1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548   -0.3268   -0.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0559   -0.9731    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830   -2.2321   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8877    0.8005   -1.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123   -0.5477    1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4678    0.7422   -2.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7896    2.7211   -0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1743   -1.5531    2.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6647   -0.2637   -1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0223   -1.4128    0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299   -2.4133    0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8630   -1.8326   -0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290   -3.1796   -0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  2  0  0  0  0
  7 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
110729

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
4
13
12
10
6
5
9
11
14
15
17
7
2
16
3
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 0.28
15 0.15
16 0.15
17 0.06
18 0.15
19 0.15
2 -0.57
20 0.15
3 -0.57
4 0.27
5 -0.14
6 -0.15
7 -0.15
8 0.66
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 4 anion
6 5 6 7 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0001B08900000001

> <PUBCHEM_MMFF94_ENERGY>
29.7564

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17978231887105293204
10219947 1 18270392914510612104
10702982 57 17327741691139587448
12326174 3 17985286284957926972
12524768 44 17970065762974952119
15219456 202 17897721200496941741
15490181 7 17183627035840422196
16945 1 18268151027270319597
17990270 104 18334295413282564894
20201158 50 18260826024808210994
20361792 2 18272657817932005158
20379382 53 18047778136598152809
20645477 70 18191017014297412223
20711978 78 18265337394199978333
20711983 138 18262803938910458874
20711985 344 18048030770832346264
21061003 4 18412266168106913920
21501502 16 18195811756909156648
23526113 38 18189595220696410685
23559900 14 17749934589220580314
2748010 2 18339917109051027564
29004967 10 18412261761290990092
369184 2 17489588965530265795
5084963 1 17458620176951665565
81228 2 18192991509130795912

> <PUBCHEM_SHAPE_MULTIPOLES>
249.93
4.38
2.24
1.09
0.18
1.08
-0.04
-2.61
0.14
-1.48
-0.23
0.49
-0.11
0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
516.689

> <PUBCHEM_SHAPE_VOLUME>
142.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044728: methyl formylphenylacetate

Structure for CHEM044728: methyl formylphenylacetate