135533054
  -OEChem-09272320542D

 38 40  0     0  0  0  0  0  0999 V2000
    6.8671    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3591    1.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3591    3.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    2.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    3.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3519    0.9404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3519    4.2496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8009    1.7621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8009    3.4279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 34  1  0  0  0  0
  2 17  2  0  0  0  0
  3 21  1  0  0  0  0
  3 37  1  0  0  0  0
  4 23  1  0  0  0  0
  4 38  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 31  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 24  2  0  0  0  0
 20 33  1  0  0  0  0
 21 23  2  0  0  0  0
 22 35  1  0  0  0  0
 23 24  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
135533054

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
470

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBVAAAHgAYCAAADATBmAQwBsBiAgCoAjFzEACSAAAkIAAaiAEmjNgJJraClROAcUFm6BEJmYeYyPCO4AADAAAYQADAAAYAADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(E)-(3,4-dihydroxyphenyl)methyleneamino]-3-hydroxy-naphthalene-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-hydroxy-2-naphthalenecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(<I>E</I>)-(3,4-dihydroxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(E)-[3,4-bis(oxidanyl)phenyl]methylideneamino]-3-oxidanyl-naphthalene-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(E)-(3,4-dihydroxybenzylidene)amino]-3-hydroxy-2-naphthamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H14N2O4/c21-15-6-5-11(7-17(15)23)10-19-20-18(24)14-8-12-3-1-2-4-13(12)9-16(14)22/h1-10,21-23H,(H,20,24)/b19-10+

> <PUBCHEM_IUPAC_INCHIKEY>
SYNDQCRDGGCQRZ-VXLYETTFSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
322.09535693

> <PUBCHEM_MOLECULAR_FORMULA>
C18H14N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
322.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C=C(C(=CC2=C1)C(=O)NN=CC3=CC(=C(C=C3)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C=C(C(=CC2=C1)C(=O)N/N=C/C3=CC(=C(C=C3)O)O)O

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
322.09535693

> <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>
244

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
13  15  8
14  16  8
15  16  8
18  19  8
18  20  8
19  21  8
20  24  8
21  23  8
23  24  8
7  10  8
7  13  8
7  8  8
8  11  8
8  14  8
9  10  8
9  12  8

$$$$