9641949
  -OEChem-05092409272D

 50 52  0     0  0  0  0  0  0999 V2000
    7.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 24  1  0  0  0  0
  2 30  1  0  0  0  0
  3 24  2  0  0  0  0
  4 29  1  0  0  0  0
  4 50  1  0  0  0  0
  5 29  2  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 44  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 11 18  2  0  0  0  0
 11 20  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  2  0  0  0  0
 13 34  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  2  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 25 27  1  0  0  0  0
 25 29  1  0  0  0  0
 26 28  1  0  0  0  0
 26 43  1  0  0  0  0
 27 28  2  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9641949

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
588

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHgAYCAAADAzhmAYyzoBiBgCoAjTzSACSDAAkIgAYiAEmbNgMJrKEtZuCeSDk2BEI+Ye8yDCOQAAAQAAIAACAAACAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(2E)-2-[[2-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylene]hydrazino]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(2E)-2-[[2-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(2<I>E</I>)-2-[[2-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid

> <PUBCHEM_IUPAC_NAME>
3-[(2E)-2-[[2-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(2E)-2-[[2-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(N'E)-N'-[2-(4-carbomethoxybenzyl)oxybenzylidene]hydrazino]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H20N2O5/c1-29-23(28)17-11-9-16(10-12-17)15-30-21-8-3-2-5-19(21)14-24-25-20-7-4-6-18(13-20)22(26)27/h2-14,25H,15H2,1H3,(H,26,27)/b24-14+

> <PUBCHEM_IUPAC_INCHIKEY>
CQRUSXVIVMXCTG-ZVHZXABRSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
404.13722174

> <PUBCHEM_MOLECULAR_FORMULA>
C23H20N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
404.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1=CC=C(C=C1)COC2=CC=CC=C2C=NNC3=CC=CC(=C3)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1=CC=C(C=C1)COC2=CC=CC=C2/C=N/NC3=CC=CC(=C3)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
97.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.13722174

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  11  8
10  17  8
11  18  8
12  15  8
13  16  8
14  15  8
14  16  8
17  19  8
18  21  8
19  21  8
22  23  8
22  26  8
23  25  8
25  27  8
26  28  8
27  28  8
8  12  8
8  13  8

$$$$