10245047
  -OEChem-04282423512D

 38 39  0     0  0  0  0  0  0999 V2000
    2.8660   -3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 23  1  0  0  0  0
  2 15  1  0  0  0  0
  2 34  1  0  0  0  0
  3 18  2  0  0  0  0
  4 22  1  0  0  0  0
  4 38  1  0  0  0  0
  5 22  2  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 17  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 12 25  1  0  0  0  0
 13 19  2  0  0  0  0
 13 27  1  0  0  0  0
 14 20  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 16 29  1  0  0  0  0
 17 21  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10245047

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
450

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQCAAADAyBmAIyzoLABgCIAiXSWACCCAAlIgAIiAEG7MgNJjrGtZuEcatm1BHL+ceYyDCOIAABAAACQABAAAIAAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]amino]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxoprop-2-enyl]amino]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[(<I>E</I>)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid

> <PUBCHEM_IUPAC_NAME>
2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[(E)-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enoyl]amino]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[(E)-3-(4-hydroxy-3-methoxy-phenyl)acryloyl]amino]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H15NO5/c1-23-15-10-11(6-8-14(15)19)7-9-16(20)18-13-5-3-2-4-12(13)17(21)22/h2-10,19H,1H3,(H,18,20)(H,21,22)/b9-7+

> <PUBCHEM_IUPAC_INCHIKEY>
FSKJPXSYWQUVGO-VQHVLOKHSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
313.09502258

> <PUBCHEM_MOLECULAR_FORMULA>
C17H15NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
313.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C=CC(=O)NC2=CC=CC=C2C(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)/C=C/C(=O)NC2=CC=CC=C2C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
95.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
313.09502258

> <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>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
24

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
11  15  8
12  16  8
14  20  8
15  16  8
17  21  8
20  21  8
7  14  8
7  9  8
8  10  8
8  12  8
9  17  8

$$$$
