22079917
  -OEChem-04252402342D

 52 53  0     0  0  0  0  0  0999 V2000
    8.0882    1.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9542    6.3800    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2222    6.3800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    4.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    3.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882    5.8800    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.2087    5.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    5.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    5.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    6.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    6.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    7.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    3.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882    4.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9542    4.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2222    4.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882    2.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9542    3.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2222    3.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6717    5.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0135    2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    5.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6853    6.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306    5.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    2.5576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    1.8673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    2.5576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6853    6.8673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    7.5576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306    7.5576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.8673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6072    7.9499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8101    7.9499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4912    4.6899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6853    4.6899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4912    3.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6853    3.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5513    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 52  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 19  2  0  0  0  0
  5  8  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 18  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 48  1  0  0  0  0
 22 25  2  0  0  0  0
 22 49  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
22079917

> <PUBCHEM_COMPOUND_CANONICALIZED>
0

> <PUBCHEM_CACTVS_COMPLEXITY>
325

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABAAAAHgAECAAACCzBkAQxxoIQQgChACRCZwCCAAAgIgAoiAAGbIoIJiKCkZOAcABkwBEI2AewQAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H22N2.C6H5NO3/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13;8-6-3-1-5(2-4-6)7(9)10/h12-13H,1-10H2;1-4,8H

> <PUBCHEM_IUPAC_INCHIKEY>
CWTOGEKLFKYGNY-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
345.20524173

> <PUBCHEM_MOLECULAR_FORMULA>
C19H27N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
345.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)N=C=NC2CCCCC2.C1=CC(=CC=C1[N+](=O)[O-])O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)N=C=NC2CCCCC2.C1=CC(=CC=C1[N+](=O)[O-])O

> <PUBCHEM_CACTVS_TPSA>
90.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
345.20524173

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
20  21  8
20  22  8
21  24  8
22  25  8
23  24  8
23  25  8

$$$$