114829
  -OEChem-10051720183D

 31 33  0     1  0  0  0  0  0999 V2000
    0.2957   -0.6770   -0.1517 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8183    3.1303   -0.0259 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6427   -2.5665   -0.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9713   -0.7899   -0.2509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4727    0.4025    0.4021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1141    1.7290   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424    0.0833    0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    1.9967   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2267    0.8052   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6479   -0.4656   -0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7554   -0.0906    1.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823   -0.0356   -1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6142    0.9453    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624   -1.5985   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8485   -1.4608   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4223   -0.1922    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1095   -0.3838    1.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8365   -0.3288   -1.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6501   -0.5030   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452    0.4561    1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6866    2.5485    0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935    1.7215   -1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3492   -0.0008    2.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631    0.0849   -1.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0814    1.9246    0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0191   -2.5890   -0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5011   -0.0757    0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7383   -0.5185    2.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2449   -0.4216   -2.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5723   -2.2873    0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1733   -0.8352   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  2  0  0  0  0
  3 15  1  0  0  0  0
  3 30  1  0  0  0  0
  4 19  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 23  1  0  0  0  0
 12 18  2  0  0  0  0
 12 24  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03601

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC=C(C=C1)[C@@H]1CC(=O)C2=CC=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m0/s1

> <INCHI_KEY>
FURUXTVZLHCCNA-AWEZNQCLSA-N

> <FORMULA>
C15H12O4

> <MOLECULAR_WEIGHT>
256.2534

> <EXACT_MASS>
256.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.14322695437933478

> <JCHEM_AVERAGE_POLARIZABILITY>
26.413284948640513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.4886733719999996

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.480777616248986

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.788865319898535

> <JCHEM_PKA_STRONGEST_BASIC>
-4.939949525645975

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
69.30890000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$