66900091
  -OEChem-05042407532D

 39 40  0     0  0  0  0  0  0999 V2000
    5.4641   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.5000    0.0000 N   0  3  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
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    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
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    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
    7.1962   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  2 24  1  0  0  0  0
  3 16  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 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 29  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 30  1  0  0  0  0
 18 21  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  2  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
66900091

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
510

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAUAAAADAyBmAIyzoLQRACJAiXSWwCCCAAlIgAoiAEGbMoMJjrEtZuGOajm1BHI6cf6yDCOAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 5-(4-nitrophenoxy)-2-(prop-2-enoylamino)benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
5-(4-nitrophenoxy)-2-(1-oxoprop-2-enylamino)benzoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 5-(4-nitrophenoxy)-2-(prop-2-enoylamino)benzoate

> <PUBCHEM_IUPAC_NAME>
methyl 5-(4-nitrophenoxy)-2-(prop-2-enoylamino)benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 5-(4-nitrophenoxy)-2-(prop-2-enoylamino)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-acrylamido-5-(4-nitrophenoxy)benzoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H14N2O6/c1-3-16(20)18-15-9-8-13(10-14(15)17(21)24-2)25-12-6-4-11(5-7-12)19(22)23/h3-10H,1H2,2H3,(H,18,20)

> <PUBCHEM_IUPAC_INCHIKEY>
OTQWVKAYDXQUMM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
342.08518617

> <PUBCHEM_MOLECULAR_FORMULA>
C17H14N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
342.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1=C(C=CC(=C1)OC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)C=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1=C(C=CC(=C1)OC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)C=C

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.08518617

> <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  13  8
11  12  8
11  14  8
13  14  8
15  17  8
15  18  8
17  20  8
18  21  8
19  20  8
19  21  8
9  10  8
9  12  8

$$$$