24892806
  -OEChem-07091913513D

 32 34  0     0  0  0  0  0  0999 V2000
   -3.8942    1.1016    1.5021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5046   -1.4007    0.4614 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790    2.8662   -0.7772 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5478    0.9012   -0.3764 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4426    2.8816   -1.2156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7321    0.2749   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6713    0.1520    0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0375   -1.0034   -0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550   -1.1597   -0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1231   -1.7819   -1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007   -1.8517   -1.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7146    0.9625    0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3183   -1.5430   -0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5264    0.7503    1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0850   -1.8250    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9742    0.4073    0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2776   -0.8453    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7049    2.2583   -0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    0.0715    1.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9146   -1.2167    1.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5757   -2.3727   -2.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4845    1.9298    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7739   -2.4967   -2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5682   -2.5225   -0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3238    1.7494    1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3327   -2.8309   -0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2738    0.5507    2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7788   -1.7474    1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3095    2.3947   -1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4099    3.8525   -1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5083    1.9512    1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5331   -2.2724    0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 31  1  0  0  0  0
  2 17  1  0  0  0  0
  2 32  1  0  0  0  0
  3 18  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5 18  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 19  1  0  0  0  0
 14 25  1  0  0  0  0
 15 20  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 19 20  2  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01101

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YITIUNLDWDJVSI-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
NC(=O)N1C2=CC=CC=C2C=CC2=CC(O)=C(O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C15H12N2O3/c16-15(20)17-11-4-2-1-3-9(11)5-6-10-7-13(18)14(19)8-12(10)17/h1-8,18-19H,(H2,16,20)

> <INCHI_KEY>
YITIUNLDWDJVSI-UHFFFAOYSA-N

> <FORMULA>
C15H12N2O3

> <MOLECULAR_WEIGHT>
268.2674

> <EXACT_MASS>
268.08479226

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
26.97650748334582

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,6-dihydroxy-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxamide

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
2.158899743

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.336409427683005

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.980749519799124

> <JCHEM_PKA_STRONGEST_BASIC>
-3.715491739046656

> <JCHEM_POLAR_SURFACE_AREA>
86.79

> <JCHEM_REFRACTIVITY>
75.84980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,6-dihydroxy-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$