46937105
  -OEChem-10051721113D

 28 28  0     1  0  0  0  0  0999 V2000
   -3.7611    0.3056   -1.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893   -1.8912    0.0043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9182   -0.3723    0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4242   -0.6299    0.6939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1574   -0.2989   -0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3215   -0.0983   -0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1321    0.4924   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8467    1.1916   -0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1636   -1.2029   -0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515    1.8725    0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2143    1.3769    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5312   -1.0178    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0565    0.2722    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4852   -1.1709    1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7555    0.5560    1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8760   -0.6852    1.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3081   -1.2142   -1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5450    0.5197   -1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2355   -2.6554    0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6887   -2.0904    0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    2.0600   -0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7659   -2.2128   -0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0618    2.2993    0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2569    1.8208    1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8040    2.5177    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6233    2.3812    0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869   -1.8779    0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1213    0.4163    0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  2  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  2  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07913

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](N)(CCC1=CC=CC=C1)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO/c1-9(13)11(12)8-7-10-5-3-2-4-6-10/h2-6,11H,7-8,12H2,1H3/t11-/m0/s1

> <INCHI_KEY>
ZDTWNRLBYDWRII-NSHDSACASA-N

> <FORMULA>
C11H15NO

> <MOLECULAR_WEIGHT>
177.2429

> <EXACT_MASS>
177.115364107

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9051513594627655

> <JCHEM_AVERAGE_POLARIZABILITY>
20.31136292078527

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-amino-5-phenylpentan-2-one

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
1.8518092406666664

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.94528910218136

> <JCHEM_PKA_STRONGEST_BASIC>
7.979690097433081

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
53.26840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$