6443019
  -OEChem-09292123562D

 34 35  0     0  0  0  0  0  0999 V2000
    6.8671    4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 33  1  0  0  0  0
  2 14  2  0  0  0  0
  3 21  1  0  0  0  0
  3 34  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  2  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 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 17  2  0  0  0  0
 13 27  1  0  0  0  0
 14 17  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 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6443019

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
399

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQCAAADAyBmAAwzoLAAgCIAiXSWACCAAAlIgAIiAEGbMgIJjrClZOEcYhm1BHI2ceYyCCOIAAAAAACAABAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13NO4/c18-12-8-5-11(6-9-12)7-10-15(19)17-14-4-2-1-3-13(14)16(20)21/h1-10,18H,(H,17,19)(H,20,21)/b10-7+

> <PUBCHEM_IUPAC_INCHIKEY>
INBHLTYBRKASIZ-JXMROGBWSA-N

> <PUBCHEM_XLOGP3>
3.6

> <PUBCHEM_EXACT_MASS>
283.08445790

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
283.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C(=O)O)NC(=O)C=CC2=CC=C(C=C2)O

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

> <PUBCHEM_CACTVS_TPSA>
86.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
283.08445790

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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
11  12  8
15  18  8
16  19  8
18  20  8
19  20  8
6  7  8
6  8  8
7  10  8
8  11  8
9  15  8
9  16  8

$$$$
