Mrv0541 07091309092D          

 15 16  0  0  0  0            999 V2000
    4.1889    2.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3819    2.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738    3.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    2.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807    3.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4709    2.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328    3.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778    2.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4973    1.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174    0.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299    1.7934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2424    0.5238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624    1.3085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2819    1.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9324   -0.1436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
 11  2  1  6  0  0  0
 11  8  1  1  0  0  0
 11  9  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00278

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@]1(N=C(O)N=C1O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2O2/c1-2-11(8-6-4-3-5-7-8)9(14)12-10(15)13-11/h3-7H,2H2,1H3,(H2,12,13,14,15)/t11-/m0/s1

> <INCHI_KEY>
UDTWZFJEMMUFLC-NSHDSACASA-N

> <FORMULA>
C11H12N2O2

> <MOLECULAR_WEIGHT>
204.2252

> <EXACT_MASS>
204.089877638

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.954098860386861

> <JCHEM_AVERAGE_POLARIZABILITY>
20.904675835752812

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
2.6949021496666656

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.484950073285962

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8126118930648283

> <JCHEM_PKA_STRONGEST_BASIC>
-0.22671238375281424

> <JCHEM_POLAR_SURFACE_AREA>
65.18

> <JCHEM_REFRACTIVITY>
55.6847

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00278

> <NAME>
S-Nirvanol

> <UNII>
O271Z1Q5G9

$$$$