66900559
  -OEChem-05132414512D

 39 40  0     0  0  0  0  0  0999 V2000
    5.4641   -1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  2  0  0  0  0
  4 20  2  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 27  1  0  0  0  0
  6 17  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  2  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66900559

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
432

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQAAAADAyBmAIyzoLABACIAiXSWACCCAAlIgAIiAEGbMgMJjrEtZuGOajm1BHI6cf6yDCOAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16N2O4/c1-3-16(20)19-15-9-8-13(10-14(15)17(21)22-2)23-12-6-4-11(18)5-7-12/h3-10H,1,18H2,2H3,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
HQYLFEAACJQVHB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
312.11100700

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
312.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1=C(C=CC(=C1)OC2=CC=C(C=C2)N)NC(=O)C=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1=C(C=CC(=C1)OC2=CC=C(C=C2)N)NC(=O)C=C

> <PUBCHEM_CACTVS_TPSA>
90.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.11100700

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  12  8
13  15  8
13  16  8
15  18  8
16  19  8
17  18  8
17  19  8
7  10  8
7  8  8
8  11  8
9  10  8
9  12  8

$$$$