40572060
  -OEChem-10271711053D

 31 32  0     1  0  0  0  0  0999 V2000
   -1.2213    0.1612   -2.2624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2254   -1.1524    1.6698 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7477   -1.0599    0.0064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590    0.1687    1.2107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067   -0.6762   -0.5035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6489    0.6890    0.0536 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8759    2.2040   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4710    0.0369   -1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988    0.2185    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4623   -0.6181    0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2243    2.9331    1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7507    0.9131   -0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738   -0.9060    0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5069   -1.4179   -1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0776    0.4833   -0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -1.3359    0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4525   -0.6414    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9517    2.4285   -0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5043    2.6158   -0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916    0.3582    2.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6316    2.6125    2.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4177    4.0078    1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8609    2.8038    1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4902    1.7811   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4624   -1.4839    1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3541   -2.4846   -1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4283   -1.2145   -2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4995   -1.1424   -0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8141    1.0262   -1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7799   -2.2152    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8278   -1.8497    0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 10  2  0  0  0  0
  3 17  1  0  0  0  0
  3 31  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  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 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01808

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$