66899820
  -OEChem-05142401572D

 39 40  0     0  0  0  0  0  0999 V2000
    5.1350   -0.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.4400    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.9400    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 23  1  0  0  0  0
  2 36  1  0  0  0  0
  3 24  1  0  0  0  0
  3 37  1  0  0  0  0
  4 23  2  0  0  0  0
  5 24  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 25  2  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 34  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 19  2  0  0  0  0
 14 21  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 24  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 35  1  0  0  0  0
 27 38  1  0  0  0  0
 27 39  1  0  0  0  0
M  CHG  2   6  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
66899820

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
617

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7PAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAUCAAADAyBmAAwzoLQRgCJAiXSWwCCCAAlIgAoiAEGbMoMJjrEtZuGeajm1BHI+cf6yDCOAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(3-carboxy-4-nitro-phenoxy)-2-(prop-2-enoylamino)benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-(3-carboxy-4-nitrophenoxy)-2-(1-oxoprop-2-enylamino)benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(3-carboxy-4-nitrophenoxy)-2-(prop-2-enoylamino)benzoic acid

> <PUBCHEM_IUPAC_NAME>
5-(3-carboxy-4-nitrophenoxy)-2-(prop-2-enoylamino)benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(3-carboxy-4-nitro-phenoxy)-2-(prop-2-enoylamino)benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-acrylamido-5-(3-carboxy-4-nitro-phenoxy)benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H12N2O8/c1-2-15(20)18-13-5-3-9(7-11(13)16(21)22)27-10-4-6-14(19(25)26)12(8-10)17(23)24/h2-8H,1H2,(H,18,20)(H,21,22)(H,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
ZRHVUGMGRHWHBO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
372.05936535

> <PUBCHEM_MOLECULAR_FORMULA>
C17H12N2O8

> <PUBCHEM_MOLECULAR_WEIGHT>
372.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)NC1=C(C=C(C=C1)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)NC1=C(C=C(C=C1)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
159

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.05936535

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  16  8
12  13  8
12  17  8
13  15  8
14  19  8
14  21  8
16  17  8
18  19  8
18  20  8
20  22  8
21  22  8

$$$$