29088
  -OEChem-10051722003D

 44 46  0     0  0  0  0  0  0999 V2000
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    4.5285    1.2746    2.1192 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4767   -1.0084   -2.0813 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702    0.2188   -0.0088 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8457    1.3360   -0.1731 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8226    1.4183   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6988   -1.0549    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6191    0.2839   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462   -0.5548    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4120    0.8009   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9551    2.1550    1.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7955   -1.8175   -1.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2838   -1.6318    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6165    1.5743   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5411   -1.4043    0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9495   -2.9186   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2107    2.1089    0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1926    1.7912   -1.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4532   -2.4512    0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8616   -3.9655   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3810    2.8600    0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3629    2.5424   -1.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1135   -3.7317    0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9571    3.0768   -0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8172    1.1304   -0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3952    2.0853   -0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111   -0.8559    0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070   -1.6697    0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9816    2.4799    1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5976    3.0350    1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8067   -2.0628   -1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -2.7445   -0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8398   -0.4379    1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0165   -3.1284   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5312   -1.5211   -2.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
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 24 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08994

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$