16630
  -OEChem-10051719363D

 22 23  0     1  0  0  0  0  0999 V2000
    1.4981   -0.5144    0.7034 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7010    0.7566   -0.7624 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6611   -1.1419    0.3299 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6761    0.6240    0.4566 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3345    1.2916   -0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7599    0.2347    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    1.1339    0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640   -1.0250   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6633   -0.2611    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1141    0.7734    0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3931   -1.3854   -0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4181   -0.4863   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420    1.2589    1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8404    1.0543   -1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3408    2.3811   -0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597    2.1186    0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2844   -1.7400   -0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122    1.4737    0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6301   -2.3653   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4529   -0.7668   -0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5173   -1.9062    0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5773   -1.0599   -0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  2  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  2  0  0  0  0
  8 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01490

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NCC(O1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N2O/c10-9-11-6-8(12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,10,11)

> <INCHI_KEY>
SYAKTDIEAPMBAL-UHFFFAOYSA-N

> <FORMULA>
C9H10N2O

> <MOLECULAR_WEIGHT>
162.1885

> <EXACT_MASS>
162.079312952

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7568921253115075

> <JCHEM_AVERAGE_POLARIZABILITY>
16.971393417635003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-phenyl-4,5-dihydro-1,3-oxazol-2-amine

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
1.462155631

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.475702892408744

> <JCHEM_PKA_STRONGEST_BASIC>
7.493234967205886

> <JCHEM_POLAR_SURFACE_AREA>
47.61

> <JCHEM_REFRACTIVITY>
45.74810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$