Mrv0541 02231218012D          

 18 20  0  0  0  0            999 V2000
    5.6654    1.4295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    1.4494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -1.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -0.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0455    0.0000 C   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
  3 18  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
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  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
 11 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04915

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB04915

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Idronoxil

> <SYNONYMS>
(+/-)-cis-3-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-3,4-dihydro-2H-cromen-7-ol; 3-(4-hydroxyphenyl)-2H-chromen-7-ol; Dehydroequol; Haginin E; Idronoxil; Phenoxodiol

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