ContaminantDB: Showing structure for CHEM007348: O-PROPYLPHENOL

12570
  -OEChem-09042104473D

22 22  0     0  0  0  0  0  0999 V2000
   -0.0020   -2.1860    0.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5120    0.1788    0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024    0.2680   -0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588    0.2031    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6350   -0.9811    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6049    1.4280    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800    0.2768   -0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925   -0.9405   -0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625    1.4686   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6563    0.2844   -0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425    1.0136    1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7560   -0.7253    1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000   -0.5789   -1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1671    1.1783   -1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0764    2.3587    0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1244    1.1345    0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1587   -0.6371    0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4896    0.3400   -1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5455   -1.8552   -0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793    2.4223   -0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7132    0.3162   -0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407   -2.8911   -0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  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  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12570

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
6
4
8
5
7
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
10 -0.15
15 0.15
19 0.15
2 0.14
20 0.15
21 0.15
22 0.45
4 -0.14
5 0.08
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>
3

> <PUBCHEM_CONFORMER_ID>
0000311A00000002

> <PUBCHEM_MMFF94_ENERGY>
18.0348

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18338501011257818229
12716758 59 18412260670680520472
12897270 3 18412260631783357988
13024252 1 12035443960782785629
14325111 11 18410012100687659276
14993402 34 18113897173576053108
15310529 11 16733251396277180161
15775835 57 18040998410462384596
16945 1 18340756092389490065
20201158 50 17918279753217655166
20645464 45 17916564557848727760
20645476 183 17894908559474387946
20653085 51 18040729064510195636
20871998 184 18128262370360652918
21040471 1 18339912706746498249
21293036 1 18410288133830023325
23235685 24 18408881811197704597
23402539 116 18341602729154043692
23552423 10 18119805807530461715
23559900 14 18273211981416046984
2748010 2 18050551143815284933
29004967 10 15985104123831504080
369184 2 18202003239491183256
5084963 1 18131068259636296121
6333449 129 18341893021614203616

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
4.6
1.61
0.73
4.22
0.45
-0.01
-0.8
0.88
-0.78
-0.07
0.13
-0.04
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
405.173

> <PUBCHEM_SHAPE_VOLUME>
117.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007348: O-PROPYLPHENOL

Structure for CHEM007348: O-PROPYLPHENOL