70637364
  -OEChem-04232413312D

 42 43  0     0  0  0  0  0  0999 V2000
    9.0000   -1.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3660    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5000    3.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.3660    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.5000   -0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000   -0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6340   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3660    1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3660   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6340    1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6340   -2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3660    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3660   -2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6340    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -3.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    2.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9174   -0.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6077   -0.8426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5826    0.8460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8923    1.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174    0.4219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1077    0.0234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0970   -1.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9030    0.9579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9030   -1.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0970    0.9579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0970   -3.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9030    2.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9030   -3.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0970    2.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -3.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    3.3880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200   -1.0981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 42  1  0  0  0  0
  2 13  2  0  0  0  0
  3  7  1  0  0  0  0
  3 23  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 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 16  2  0  0  0  0
 12 18  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>
70637364

> <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-2,2-diphenyl-hexanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
6-nitrooxy-6-oxo-2,2-diphenylhexanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-nitrooxy-6-oxo-2,2-diphenylhexanoic acid

> <PUBCHEM_IUPAC_NAME>
6-nitrooxy-6-oxo-2,2-diphenylhexanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-nitrooxy-6-oxidanylidene-2,2-diphenyl-hexanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-keto-6-nitrooxy-2,2-diphenyl-hexanoic acid

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

> <PUBCHEM_IUPAC_INCHIKEY>
XVZMDSCWLCHCDT-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[N+](=O)[O-])(C2=CC=CC=C2)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(CCCC(=O)O[N+](=O)[O-])(C2=CC=CC=C2)C(=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>
11  15  8
11  17  8
12  16  8
12  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

$$$$