10087955
  -OEChem-04282423552D

 39 40  0     0  0  0  0  0  0999 V2000
    8.5991    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551    2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751    4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 24  1  0  0  0  0
  2 17  1  0  0  0  0
  2 34  1  0  0  0  0
  3 19  1  0  0  0  0
  3 35  1  0  0  0  0
  4 20  2  0  0  0  0
  5 23  1  0  0  0  0
  5 39  1  0  0  0  0
  6 23  2  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 18  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 17  2  0  0  0  0
 13 28  1  0  0  0  0
 14 19  2  0  0  0  0
 15 21  2  0  0  0  0
 15 29  1  0  0  0  0
 16 22  2  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10087955

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
480

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQCAAADAyBmAIyzoLABgCIAiXSWACCCAAlIgAIiAEG7MgNJjrGtZuEcatm1BHL+cf6yDCOIEABAAACQABAgAIAAASAAAAAAAAAAA==

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

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

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

> <PUBCHEM_IUPAC_NAME>
5-hydroxy-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]-5-oxidanyl-benzoic acid

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H15NO6/c1-24-15-8-10(2-6-14(15)20)3-7-16(21)18-13-5-4-11(19)9-12(13)17(22)23/h2-9,19-20H,1H3,(H,18,21)(H,22,23)/b7-3+

> <PUBCHEM_IUPAC_INCHIKEY>
JXFZHMCSCYADIX-XVNBXDOJSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
329.08993720

> <PUBCHEM_MOLECULAR_FORMULA>
C17H15NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
329.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C=CC(=O)NC2=C(C=C(C=C2)O)C(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)/C=C/C(=O)NC2=C(C=C(C=C2)O)C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
329.08993720

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  15  8
11  18  8
12  14  8
13  17  8
14  19  8
15  21  8
17  18  8
19  21  8
8  11  8
8  9  8
9  13  8

$$$$
