504531
  -OEChem-04242418252D

 35 36  0     0  0  0  0  0  0999 V2000
    1.4030    7.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8699    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1629    8.7243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1378    3.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   10.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    9.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    8.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   10.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1629   10.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    9.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   10.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0690   10.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0690    9.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1378    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2718    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2718    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1378    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   11.3789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1558   11.4135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.9489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047   10.5918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    8.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7349    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7349    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1378    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    7.4489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 33  1  0  0  0  0
  2 21  1  0  0  0  0
  2 35  1  0  0  0  0
  3 21  2  0  0  0  0
  4  7  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  1  0  0  0  0
  5 21  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 22  1  0  0  0  0
 10 13  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 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>
504531

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
256

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAQCAAADAzBngQ8zvLIEgCoAzRnXASCgCAxYiAI2CA/bJkKJuLSkZOEcAhk1BHY2AeQwLAOAAABAAACEAAAAAIAAAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
phenylcarbamic acid;quinolin-8-ol

> <PUBCHEM_IUPAC_CAS_NAME>
phenylcarbamic acid;8-quinolinol

> <PUBCHEM_IUPAC_NAME_MARKUP>
phenylcarbamic acid;quinolin-8-ol

> <PUBCHEM_IUPAC_NAME>
phenylcarbamic acid;quinolin-8-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
phenylcarbamic acid;quinolin-8-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
oxine;phenylcarbamic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H7NO.C7H7NO2/c11-8-5-1-3-7-4-2-6-10-9(7)8;9-7(10)8-6-4-2-1-3-5-6/h1-6,11H;1-5,8H,(H,9,10)

> <PUBCHEM_IUPAC_INCHIKEY>
XDOAKESWTURKGW-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
282.10044231

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
282.29

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)NC(=O)O.C1=CC2=C(C(=C1)O)N=CC=C2

> <PUBCHEM_CACTVS_TPSA>
82.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
282.10044231

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  12  8
13  14  8
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8
4  14  8
4  7  8
6  10  8
6  7  8
6  9  8
7  8  8
8  11  8
9  12  8

$$$$