18375105
  -OEChem-08192221122D

 33 34  0     1  0  0  0  0  0999 V2000
    4.5981    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9050    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5950    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -3.4050    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    3.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    3.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    2.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    2.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 31  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
18375105

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
259

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAECAAADQjhkAYwwIMQQgCBACRCQwCCAAAhAgAoiAAIZIoIMCLAkZGEYAhmgADIyAeQEAIMAACAAAAAAAAAAQAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[1-(4-nitrophenyl)-3-piperidyl]methanol

> <PUBCHEM_IUPAC_CAS_NAME>
[1-(4-nitrophenyl)-3-piperidinyl]methanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
[1-(4-nitrophenyl)piperidin-3-yl]methanol

> <PUBCHEM_IUPAC_NAME>
[1-(4-nitrophenyl)piperidin-3-yl]methanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[1-(4-nitrophenyl)piperidin-3-yl]methanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[1-(4-nitrophenyl)-3-piperidyl]methanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16N2O3/c15-9-10-2-1-7-13(8-10)11-3-5-12(6-4-11)14(16)17/h3-6,10,15H,1-2,7-9H2

> <PUBCHEM_IUPAC_INCHIKEY>
GHESWKCVPRIYLS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
236.11609238

> <PUBCHEM_MOLECULAR_FORMULA>
C12H16N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
236.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(CN(C1)C2=CC=C(C=C2)[N+](=O)[O-])CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(CN(C1)C2=CC=C(C=C2)[N+](=O)[O-])CO

> <PUBCHEM_CACTVS_TPSA>
69.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
236.11609238

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  13  8
12  14  8
13  15  8
14  16  8
15  17  8
16  17  8
6  11  3

$$$$