69111691
  -OEChem-04242420482D

 44 45  0     0  0  0  0  0  0999 V2000
    5.4641   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    4.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 22  1  0  0  0  0
  2 26  1  0  0  0  0
  3 19  2  0  0  0  0
  4 22  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 32  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 18 23  2  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
69111691

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
506

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAUAAAADAyhmAIyzoLQRACJAiXSWwCCCAAlIgAoiAEGbMoMJjrEtZuGOajm1BHI6cf6yDCOAEABQAACAAAAgAKAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 5-[(3-nitrophenyl)methoxy]-2-(propanoylamino)benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
5-[(3-nitrophenyl)methoxy]-2-(1-oxopropylamino)benzoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 5-[(3-nitrophenyl)methoxy]-2-(propanoylamino)benzoate

> <PUBCHEM_IUPAC_NAME>
methyl 5-[(3-nitrophenyl)methoxy]-2-(propanoylamino)benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 5-[(3-nitrophenyl)methoxy]-2-(propanoylamino)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(3-nitrobenzyl)oxy-2-propionamido-benzoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18N2O6/c1-3-17(21)19-16-8-7-14(10-15(16)18(22)25-2)26-11-12-5-4-6-13(9-12)20(23)24/h4-10H,3,11H2,1-2H3,(H,19,21)

> <PUBCHEM_IUPAC_INCHIKEY>
JHRKIHZMWBNJLP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
358.11648630

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
358.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)NC1=C(C=C(C=C1)OCC2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)NC1=C(C=C(C=C1)OCC2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.11648630

> <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>
10  14  8
11  14  8
11  16  8
13  17  8
13  18  8
15  16  8
17  20  8
18  23  8
20  24  8
23  24  8
9  10  8
9  15  8

$$$$