Mrv0541 09131211472D          

 20 22  0  0  0  0            999 V2000
    0.7248    4.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822    4.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9797    3.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342    4.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4277    3.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2284    4.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2903    3.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7805    4.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8424    3.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3793    3.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4834    3.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5874    4.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2639    2.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3438    1.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9313    2.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5188    1.3372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5988    2.1218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1395    5.0591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5207    2.3767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8288    0.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00888

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=NC(C(O)=N1)(C1=CC=CC=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12N2O3/c18-12-8-6-11(7-9-12)15(10-4-2-1-3-5-10)13(19)16-14(20)17-15/h1-9,18H,(H2,16,17,19,20)

> <INCHI_KEY>
XEEDURHPFVXALT-UHFFFAOYSA-N

> <FORMULA>
C15H12N2O3

> <MOLECULAR_WEIGHT>
268.2674

> <EXACT_MASS>
268.08479226

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9939242111082551

> <JCHEM_AVERAGE_POLARIZABILITY>
26.765180867888844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-hydroxyphenyl)-4-phenyl-4H-imidazole-2,5-diol

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
3.097759990333333

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.136813158999644

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.101637035051152

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2161165480716516

> <JCHEM_POLAR_SURFACE_AREA>
85.41000000000001

> <JCHEM_REFRACTIVITY>
73.20660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00888

> <NAME>
Hydroxyphenytoin

> <UNII>
L42OQX7ZQY

$$$$