Mrv1718010271711052D          

 17 18  0  0  0  0            999 V2000
    0.4277    3.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339    0.6697    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
   -1.2284    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
   -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  2  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
   -0.5188    1.3372    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
  3  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 12  3  1  6  0  0  0
 12  8  1  1  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 12 13  1  0  0  0  0
 14  2  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
 17 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01808

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@]1(N=C(O)N(C)C1=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2O3/c1-3-12(8-4-6-9(15)7-5-8)10(16)14(2)11(17)13-12/h4-7,15H,3H2,1-2H3,(H,13,17)/t12-/m0/s1

> <INCHI_KEY>
OQPLORUDZLXXPD-LBPRGKRZSA-N

> <FORMULA>
C12H14N2O3

> <MOLECULAR_WEIGHT>
234.255

> <EXACT_MASS>
234.100442319

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
23.855634679294432

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-4-ethyl-2-hydroxy-4-(4-hydroxyphenyl)-1-methyl-4,5-dihydro-1H-imidazol-5-one

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
2.181212089333333

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.48083263363286

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8559489622795065

> <JCHEM_PKA_STRONGEST_BASIC>
0.6225889764545074

> <JCHEM_POLAR_SURFACE_AREA>
73.13

> <JCHEM_REFRACTIVITY>
62.040600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-5-ethyl-2-hydroxy-5-(4-hydroxyphenyl)-3-methylimidazol-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01808

> <NAME>
4'-Hydroxymephenytoin

$$$$