ContaminantDB: Showing structure for CHEM007347: P-PROPYLPHENOL

12580
  -OEChem-09042104473D

22 22  0     0  0  0  0  0  0999 V2000
    3.6035    0.0089    0.4005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9381   -0.0108   -0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7765   -0.0107    0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4736   -0.0056   -0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2080    1.2047   -0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2150   -1.2113   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2681    0.0186    0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781    1.2092    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -1.2066    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2667    0.0036    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1993    0.8616   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1962   -0.8858   -1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5454   -0.9012    1.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5175    0.8590    1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175    2.1508   -0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3049   -2.1609   -0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5390    0.9178   -0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5693   -0.8565   -0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8387    0.0167    1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0973    2.1588    0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1160   -2.1490    0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9098    0.9304    0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  2  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12580

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
10 0.08
15 0.15
16 0.15
2 0.14
20 0.15
21 0.15
22 0.45
4 -0.14
5 -0.15
6 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
1 7 hydrophobe
6 4 5 6 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000312400000001

> <PUBCHEM_MMFF94_ENERGY>
17.2475

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18409731759276223261
10857977 72 18040149626050496929
11062470 55 13479134601031383503
12032990 46 18336549305114750830
14325111 11 18339924921707308493
15775835 57 17632578257988757425
16945 1 18410564094137154758
17844478 74 17968094205313649749
20201158 50 18114184125000069451
20645477 70 18266448820515972263
20871998 22 17983301430420968550
21040471 1 18195241346249441188
23235685 24 18412821404314778818
23380061 451 17385718063082855843
23402655 69 18268412561405381213
2748010 2 18051118208241796718
29004967 10 18260829276129888176

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
5.68
1.21
0.74
4.03
0
-0.02
-0.03
1.34
-0.57
-0.06
0.2
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
404.234

> <PUBCHEM_SHAPE_VOLUME>
117.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007347: P-PROPYLPHENOL

Structure for CHEM007347: P-PROPYLPHENOL