66900567
  -OEChem-05102410172D

 45 46  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
    6.3301   -4.2500    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   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.2500    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
    7.1962    3.2500    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
    8.9282   -2.7500    0.0000 N   0  3  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
    4.5981    1.7500    0.0000 C   0  0  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
    6.3301   -1.2500    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
    7.1962   -2.7500    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
    6.3301    1.7500    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
    8.0622   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2500    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
    7.1962   -3.7500    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
    6.3301    4.7500    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
    6.3301   -5.2500    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
    4.0611    0.4400    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
    6.8671    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.9400    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
    5.7932    5.0600    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
    5.7101   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.8700    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 27  1  0  0  0  0
  3 24  1  0  0  0  0
  3 28  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 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 36  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 14 21  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 25 26  1  0  0  0  0
 26 29  2  0  0  0  0
 26 37  1  0  0  0  0
 27 38  1  0  0  0  0
 27 39  1  0  0  0  0
 27 40  1  0  0  0  0
 28 41  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
M  CHG  2   6  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
66900567

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
647

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAUAAAADAyBmAIyzoLQRACJAiXSWwCCCAAlIgAoiAEGbMoMJjrEtZuGOajm1BHI6cf6yDCOAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 5-(3-methoxycarbonyl-4-nitro-phenoxy)-2-(prop-2-enoylamino)benzoate

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 5-(3-methoxycarbonyl-4-nitrophenoxy)-2-(prop-2-enoylamino)benzoate

> <PUBCHEM_IUPAC_NAME>
methyl 5-(3-methoxycarbonyl-4-nitrophenoxy)-2-(prop-2-enoylamino)benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 5-(3-methoxycarbonyl-4-nitro-phenoxy)-2-(prop-2-enoylamino)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-acrylamido-5-(3-carbomethoxy-4-nitro-phenoxy)benzoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H16N2O8/c1-4-17(22)20-15-7-5-11(9-13(15)18(23)27-2)29-12-6-8-16(21(25)26)14(10-12)19(24)28-3/h4-10H,1H2,2-3H3,(H,20,22)

> <PUBCHEM_IUPAC_INCHIKEY>
GDTXWSDHISPMBS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
400.09066547

> <PUBCHEM_MOLECULAR_FORMULA>
C19H16N2O8

> <PUBCHEM_MOLECULAR_WEIGHT>
400.3

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

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

> <PUBCHEM_CACTVS_TPSA>
137

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.09066547

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

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

$$$$