70637363
  -OEChem-05092406012D

 42 43  0     0  0  0  0  0  0999 V2000
    7.8100   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8100    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3100   -1.7320    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.3100    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8100   -0.8660    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4440   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1760    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1760   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4440    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4440   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1760    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1760   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4440    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7274   -0.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4177   -0.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3926    1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7023    1.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2274    0.6540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9177    0.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9070   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7130    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7130   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9070    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9070   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7130    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7130   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9070    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 23  1  0  0  0  0
  3 42  1  0  0  0  0
  4 23  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 15  2  0  0  0  0
 10 17  1  0  0  0  0
 11 16  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 14 23  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 19  1  0  0  0  0
 15 32  1  0  0  0  0
 16 20  1  0  0  0  0
 16 33  1  0  0  0  0
 17 21  2  0  0  0  0
 17 34  1  0  0  0  0
 18 22  2  0  0  0  0
 18 35  1  0  0  0  0
 19 24  2  0  0  0  0
 19 36  1  0  0  0  0
 20 25  2  0  0  0  0
 20 37  1  0  0  0  0
 21 24  1  0  0  0  0
 21 38  1  0  0  0  0
 22 25  1  0  0  0  0
 22 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  CHG  2   5  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
70637363

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
456

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAECAAADgCAmAAwCIAAQgCJAiDSCQACAAAgAAAIiAEAAIgIIDKAFRCAYAAkwAEIiAeIyPCPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-nitrooxy-6-oxo-5,5-diphenyl-hexanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
6-nitrooxy-6-oxo-5,5-diphenylhexanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-nitrooxy-6-oxo-5,5-diphenylhexanoic acid

> <PUBCHEM_IUPAC_NAME>
6-nitrooxy-6-oxo-5,5-diphenylhexanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-nitrooxy-6-oxidanylidene-5,5-diphenyl-hexanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-keto-6-nitrooxy-5,5-diphenyl-hexanoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17NO6/c20-16(21)12-7-13-18(17(22)25-19(23)24,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2,(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
ZKPYMIXSNQDBME-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
343.10558726

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
343.3

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

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

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
343.10558726

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
10  15  8
10  17  8
11  16  8
11  18  8
15  19  8
16  20  8
17  21  8
18  22  8
19  24  8
20  25  8
21  24  8
22  25  8

$$$$