219100
  -OEChem-10051720443D

 30 32  0     0  0  0  0  0  0999 V2000
   -1.4466    1.7460   -0.4766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8728    0.1080   -0.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0897   -0.3642    0.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4854    0.2375    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875    1.6351   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732   -0.5886    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3341   -0.8232    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2657    0.6895   -0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9596    0.0793    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6715   -1.6318    0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6413    0.9234   -0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5416   -1.0692   -0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7711    1.0783    0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5311   -0.1187    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0469   -1.3945    0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9286   -1.2179   -0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1580    0.9295    0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7367   -0.2186    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4967    2.2651   -0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358    2.0867    0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0101   -1.8486    0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132   -2.6360    0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0198    1.9161   -0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9490   -1.8598   -0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545    1.9799    0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7307   -2.2157    0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679   -2.1148   -0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7825    1.7100    0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3379   -0.7226    0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3155   -1.2159   -0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2 14  1  0  0  0  0
  2 29  1  0  0  0  0
  3 18  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 10 22  1  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04915

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC=C(C=C1)C1=CC2=C(OC1)C=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-8,16-17H,9H2

> <INCHI_KEY>
ZZUBHVMHNVYXRR-UHFFFAOYSA-N

> <FORMULA>
C15H12O3

> <MOLECULAR_WEIGHT>
240.254

> <EXACT_MASS>
240.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.03255954082098041

> <JCHEM_AVERAGE_POLARIZABILITY>
25.7567376172344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-hydroxyphenyl)-2H-chromen-7-ol

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
3.0854854593333334

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.244704936634221

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.629510041711153

> <JCHEM_PKA_STRONGEST_BASIC>
-4.891480596865497

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
69.73320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$