5280378
  -OEChem-05201911163D

 32 34  0     0  0  0  0  0  0999 V2000
   -1.7449    1.8480   -0.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2991   -1.9666    0.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7736   -0.1500    0.2865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2336    0.3010   -0.0986 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1774    0.3664    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1721   -0.5407   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6416    0.2306    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242   -0.8186    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    0.7830   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3989    1.5773   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0987   -1.5867    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9741    1.0685   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2847    0.1798    1.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926    0.1531   -1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9008    0.0260   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4639   -1.2986   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    0.0519    1.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7801    0.0250   -1.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200   -0.0256    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4767   -0.2238   -0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557    2.5077   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7793   -2.6245    0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160    0.2380    2.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9074    0.1904   -2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3167    2.0997   -0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1785   -2.1174   -0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1652    0.0129    2.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2992   -0.0298   -1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7286   -0.5362   -0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5412   -0.3204   -0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1943   -1.1151   -1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3616    0.6962   -1.5362 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  8  2  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  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
  9 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 16  2  0  0  0  0
 11 22  1  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 14 18  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15335

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3

> <INCHI_KEY>
HKQYGTCOTHHOMP-UHFFFAOYSA-N

> <FORMULA>
C16H12O4

> <MOLECULAR_WEIGHT>
268.268

> <EXACT_MASS>
268.073558866

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
27.857366992942204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
2.8763317673333333

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.478252867302431

> <JCHEM_PKA_STRONGEST_BASIC>
-4.71378120136908

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
74.1843

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$