ContaminantDB: Showing structure for CHEM005774: FURFURAL PROPYLENEGLYCOL ACETAL

96461
  -OEChem-10091915373D

21 22  0     1  0  0  0  0  0999 V2000
    1.1831    0.4399   -0.8720 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9270   -1.3761    0.6000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288    0.6030    0.7593 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359    0.5385    0.1912 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3707   -0.6962   -0.5362 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2652   -0.8843    0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478   -0.2571   -0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4329    1.1363   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2464   -0.5487   -0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2306    0.1800   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5612    0.8645    0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969    1.1756    0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3919   -1.3840   -1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8907   -1.4975    0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6405   -0.9577    1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803    1.1879    0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8420    0.5499   -1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2612    2.1464   -0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3961   -1.2038   -1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2947    0.2035   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8712    1.5424    1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
96461

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.56
10 -0.15
11 -0.01
19 0.15
2 -0.56
20 0.15
21 0.15
3 -0.28
4 0.28
5 0.74
6 0.28
7 -0.04
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
5 1 2 4 5 6 rings
5 3 7 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
000178CD00000009

> <PUBCHEM_MMFF94_ENERGY>
12.5768

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.415

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17675922110130653356
10857977 72 16988549239214613135
11062470 55 17312817182518577413
12897270 3 16271929319754123717
12932764 1 17967533428539859487
14325111 11 18411138047517252398
14390081 3 17775564238837877793
15775835 57 18413110567093357080
170605 34 18411985775572621134
20201158 50 16225763008447344769
20279233 1 16008463231273341923
20645464 45 15936405654410099221
20653085 51 17916883433527355936
20715346 28 16732701631836447227
23552423 10 17916026750713329111
29004967 10 17095525062944157070
3248919 1 18130499756353594519
369184 2 18113615664687808219
5084963 1 18339913836106677618
8030462 33 17846207843821737903

> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
5.27
1.16
0.95
0.3
0.04
-0.01
-1.53
0.13
0.37
-0.13
-0.03
0.03
-0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
438.301

> <PUBCHEM_SHAPE_VOLUME>
120.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005774: FURFURAL PROPYLENEGLYCOL ACETAL

Structure for CHEM005774: FURFURAL PROPYLENEGLYCOL ACETAL