5289348
  -OEChem-10051719503D

 29 29  0     1  0  0  0  0  0999 V2000
    0.5262    0.6107   -0.0517 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7227   -1.3906   -0.9763 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1665    1.1903    0.0275 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8869    0.5957    0.3965 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7561    1.2340   -0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5718    1.2067   -0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8361    0.5113   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076   -0.8976    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2816   -0.5909   -1.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5510    0.9752    0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5370   -1.7581    1.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4568   -1.2374   -0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7263    0.3285    1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1793   -0.7778    0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6927    0.7239    1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9194    1.1126   -1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990    2.3065   -0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4336    1.1272   -1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6319    2.2742   -0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1453    2.1909    0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3120    1.1074   -0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255   -0.9589   -1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2063    1.8346    1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5654   -2.8032    0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5490   -1.4413    1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8774   -1.6758    2.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8092   -2.0993   -1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2885    0.6859    2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0943   -1.2815    0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  2  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02148

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)[C@@H](N)COCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO2/c1-9(13)11(12)8-14-7-10-5-3-2-4-6-10/h2-6,11H,7-8,12H2,1H3/t11-/m0/s1

> <INCHI_KEY>
ISLRAQPEXPIKDJ-NSHDSACASA-N

> <FORMULA>
C11H15NO2

> <MOLECULAR_WEIGHT>
193.2423

> <EXACT_MASS>
193.110278729

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7317978157108178

> <JCHEM_AVERAGE_POLARIZABILITY>
21.44701207249038

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-amino-4-(benzyloxy)butan-2-one

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
1.071603862333333

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.486219425619947

> <JCHEM_PKA_STRONGEST_BASIC>
7.435928798336498

> <JCHEM_POLAR_SURFACE_AREA>
52.32000000000001

> <JCHEM_REFRACTIVITY>
54.955900000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$