168268652
  -OEChem-06192423312D

 48 50  0     0  0  0  0  0  0999 V2000
    2.7320    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9220    2.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9220    0.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5420    2.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5420    0.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3520    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 36  1  0  0  0  0
  2 15  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 37  1  0  0  0  0
 17 22  1  0  0  0  0
 17 38  1  0  0  0  0
 18 23  2  0  0  0  0
 18 39  1  0  0  0  0
 19 24  2  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 25  2  0  0  0  0
 21 43  1  0  0  0  0
 22 26  2  0  0  0  0
 22 44  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
168268652

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
467

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgAECAAADUTBmAQwAIMQQgCJAiFSEwACAAAgAAAoiACICIgIZiKAkRCUcAAkxgGImAewwOAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-[hydroxy(diphenyl)methyl]-1-piperidyl]-2-nitro-ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-[hydroxy(diphenyl)methyl]-1-piperidinyl]-2-nitroethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-nitroethanone

> <PUBCHEM_IUPAC_NAME>
1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-nitroethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-nitro-1-[4-[oxidanyl(diphenyl)methyl]piperidin-1-yl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-[hydroxy(diphenyl)methyl]piperidino]-2-nitro-ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22N2O4/c23-19(15-22(25)26)21-13-11-18(12-14-21)20(24,16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18,24H,11-15H2

> <PUBCHEM_IUPAC_INCHIKEY>
QDHQFLIKQLRUAX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
354.15795719

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
354.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C(=O)C[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C(=O)C[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
86.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.15795719

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  16  8
13  18  8
14  17  8
14  19  8
16  21  8
17  22  8
18  23  8
19  24  8
21  25  8
22  26  8
23  25  8
24  26  8

$$$$
