Mrv0541 06161411332D          

 24 26  0  0  0  0            999 V2000
    4.4222   -3.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1567   -3.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2426   -3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0866   -2.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4923   -2.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3362   -3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7276   -2.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715   -1.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0073   -1.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -2.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5750    1.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0039    1.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5750    2.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0039    2.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3920   -1.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1868   -1.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8769   -1.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7019   -1.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2894   -0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6220   -0.5374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2894    0.7725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605    2.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7184    2.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9569   -0.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  2  0  0  0  0
 16 10  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  2  0  0  0  0
 20 17  1  0  0  0  0
 20 19  2  0  0  0  0
 21 11  1  0  0  0  0
 21 12  1  0  0  0  0
 21 19  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08994

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCN(CCO)C1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N2O3/c22-13-11-21(12-14-23)19-20-17(15-7-3-1-4-8-15)18(24-19)16-9-5-2-6-10-16/h1-10,22-23H,11-14H2

> <INCHI_KEY>
UUCMDZWCRNZCOY-UHFFFAOYSA-N

> <FORMULA>
C19H20N2O3

> <MOLECULAR_WEIGHT>
324.3737

> <EXACT_MASS>
324.147392516

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.891494336379234e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
35.889844059152026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(4,5-diphenyl-1,3-oxazol-2-yl)(2-hydroxyethyl)amino]ethan-1-ol

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
2.9275292136666664

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.874069670203301

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.271797083385328

> <JCHEM_PKA_STRONGEST_BASIC>
-0.12442353940251762

> <JCHEM_POLAR_SURFACE_AREA>
69.73

> <JCHEM_REFRACTIVITY>
93.0318

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08994

> <DRUG_GROUPS>
experimental; withdrawn

> <GENERIC_NAME>
Ditazole

> <SYNONYMS>
2,2'-(4,5-Diphenyloxazol-2-ylazanediyl)diethanol; Ditazole

> <INTERNATIONAL_BRANDS>
Ageroplas

$$$$