62258
  -OEChem-10051719373D

 22 22  0     1  0  0  0  0  0999 V2000
    1.4678   -1.7145    0.3208 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600    0.0050    0.3197 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    0.5975    0.1426 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0812   -0.5315    0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3390   -0.2318    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659    1.3082   -1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243    0.9882    0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2159   -1.1641   -0.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1866    1.2759    0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5783   -0.8765   -0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0636    0.3435   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705    1.2937    0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1690    0.6027   -2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135    1.8307   -1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606    2.0573   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1745    1.7319    1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566   -2.1183   -0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1671    0.7388    0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6673   -0.6163   -0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5655    2.2244    0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2612   -1.6019   -0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1244    0.5673   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01560

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3/t7-/m0/s1

> <INCHI_KEY>
PUAQLLVFLMYYJJ-ZETCQYMHSA-N

> <FORMULA>
C9H11NO

> <MOLECULAR_WEIGHT>
149.1897

> <EXACT_MASS>
149.084063979

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7803793736002892

> <JCHEM_AVERAGE_POLARIZABILITY>
16.282742841764914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-1-phenylpropan-1-one

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
1.1755277343333332

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.890475117343524

> <JCHEM_PKA_STRONGEST_BASIC>
7.550632652781845

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
44.314400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$