66900544
  -OEChem-05092409462D

 42 43  0     0  0  0  0  0  0999 V2000
    6.3301    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 24  1  0  0  0  0
  3 17  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 23  2  0  0  0  0
  7 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 23  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  2  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 25  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 26  2  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  CHG  2   4  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
66900544

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
524

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAUAAAADAyBmAIyzoLQRACJAiXSWwCCCAAhIgAoiAEGbMoMJjLEtZuGOCjk1BHI6Ie87LzOAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-[2-nitro-5-[4-(prop-2-enoylamino)phenoxy]phenyl]acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-nitro-5-[4-(1-oxoprop-2-enylamino)phenoxy]phenyl]acetic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-[2-nitro-5-[4-(prop-2-enoylamino)phenoxy]phenyl]acetate

> <PUBCHEM_IUPAC_NAME>
methyl 2-[2-nitro-5-[4-(prop-2-enoylamino)phenoxy]phenyl]acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-[2-nitro-5-[4-(prop-2-enoylamino)phenoxy]phenyl]ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[5-(4-acrylamidophenoxy)-2-nitro-phenyl]acetic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16N2O6/c1-3-17(21)19-13-4-6-14(7-5-13)26-15-8-9-16(20(23)24)12(10-15)11-18(22)25-2/h3-10H,1,11H2,2H3,(H,19,21)

> <PUBCHEM_IUPAC_INCHIKEY>
RBWDIOVWCCTEIC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
356.10083623

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
356.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)CC1=C(C=CC(=C1)OC2=CC=C(C=C2)NC(=O)C=C)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)CC1=C(C=CC(=C1)OC2=CC=C(C=C2)NC(=O)C=C)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
356.10083623

> <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
12  13  8
13  15  8
14  15  8
16  19  8
16  20  8
18  21  8
18  22  8
19  21  8
20  22  8
9  10  8
9  12  8

$$$$