219078
  -OEChem-10051720493D

 36 36  0     1  0  0  0  0  0999 V2000
   -1.3290    2.1066   -0.2116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5023   -0.6060   -1.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5370   -0.6517    1.3060 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3034   -1.3525    0.4930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9791   -0.2706   -0.3823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8057   -0.1725    0.4467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5569    1.2596    0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6223   -0.7329   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5335   -1.9267   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6573   -0.9312   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2507   -0.5030    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8765   -0.1432   -1.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4679   -0.8075    1.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9210    0.7815   -1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5123    0.1171    1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2987   -0.5337   -0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7388    0.9116   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1289    3.4550    0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9734   -0.7977    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4244    1.6272    1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776    1.2914    1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3725   -2.3233   -1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773   -2.7820    0.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8690   -0.1308   -1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384   -1.3815    1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494   -0.2367   -2.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2994   -1.4198    2.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0978    1.3996   -2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1489    0.2189    1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2278   -0.9487   -0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4822    0.4831   -1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9677   -1.1593   -1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5520    1.6315   -0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0167    3.8400    0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533    3.5365    0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9543    4.0570   -0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  2  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 17  2  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06218

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC[C@@H](NC(C)=O)C(=O)NCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16)/t12-/m1/s1

> <INCHI_KEY>
VPPJLAIAVCUEMN-GFCCVEGCSA-N

> <FORMULA>
C13H18N2O3

> <MOLECULAR_WEIGHT>
250.2936

> <EXACT_MASS>
250.131742452

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.446001028672206e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
26.681686398715616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-N-benzyl-2-acetamido-3-methoxypropanamide

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-0.022441605333333836

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.962949007391867

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.463951180433963

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0025435547601593

> <JCHEM_POLAR_SURFACE_AREA>
67.43

> <JCHEM_REFRACTIVITY>
67.56750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$