62636304
  -OEChem-04262408212D

 34 36  0     0  0  0  0  0  0999 V2000
    2.0000   -0.5427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222   -2.0773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222   -0.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.0176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.0176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.6627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150    0.6120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639   -0.2098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639   -1.8756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 33  1  0  0  0  0
  2 18  1  0  0  0  0
  2 34  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 23  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  2  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  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 16  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  2  0  0  0  0
 14 28  1  0  0  0  0
 15 19  2  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62636304

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
313

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAQCAAADAzBngQ8xvLIEgCgAzRnRACCgCAxIiAI2KA+7JgJJuLCkZOEcAlk0BHJ2Aew0JIOIACBQAACQABAAQKAAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(6-quinolylamino)methyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(6-quinolinylamino)methyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(quinolin-6-ylamino)methyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME>
4-[(quinolin-6-ylamino)methyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(quinolin-6-ylamino)methyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(6-quinolylamino)methyl]pyrocatechol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14N2O2/c19-15-6-3-11(8-16(15)20)10-18-13-4-5-14-12(9-13)2-1-7-17-14/h1-9,18-20H,10H2

> <PUBCHEM_IUPAC_INCHIKEY>
VRKYRBMGKNKEQL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
266.105527694

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
266.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C=CC(=C2)NCC3=CC(=C(C=C3)O)O)N=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C=CC(=C2)NCC3=CC(=C(C=C3)O)O)N=C1

> <PUBCHEM_CACTVS_TPSA>
65.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
266.105527694

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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
13  16  8
14  17  8
15  19  8
16  18  8
17  18  8
19  20  8
4  10  8
4  20  8
6  11  8
6  9  8
7  13  8
7  14  8
8  10  8
8  15  8
8  9  8

$$$$