123982
  -OEChem-02112006203D

 39 39  0     1  0  0  0  0  0999 V2000
    0.8504    0.1245    2.1709 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7010   -0.8681    0.6852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7620    2.7338   -1.4242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237    4.5641   -0.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3916   -1.3730   -1.8756 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5932    1.0404    0.0532 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2214   -1.9061   -1.3193 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -1.3689    0.3017 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8277   -2.0472    0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7036   -2.2286    0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473   -0.0040    0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152   -1.4729    0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731    2.4257    0.4233 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9770   -1.5783   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7193   -0.4175    0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6724   -2.0098   -0.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2417    2.8143    0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9097    0.1138    0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8628   -1.4783   -1.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0666    3.3524   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4814   -0.4165   -0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3173   -1.2321   -0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8036   -3.1192    0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8372   -1.9979    1.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5729   -3.2051    0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8551   -2.4294    1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4376    0.8356   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4159    2.5445    1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2842    0.0026    1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1970   -2.8347   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925    3.8555    0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8533    2.1789    0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6225    2.7088   -0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3912    0.9406    1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3076   -1.8906   -2.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4080   -0.0026   -1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129   -2.5824   -1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2936    3.3673   -1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0322   -0.5763   -2.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 14  2  0  0  0  0
  3 20  1  0  0  0  0
  3 38  1  0  0  0  0
  4 20  2  0  0  0  0
  5  7  1  0  0  0  0
  5 39  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  0  0  0  0
  7 14  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 20  1  0  0  0  0
 13 28  1  0  0  0  0
 15 18  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  2  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08040

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H](NC(=O)[C@@H](CC(=O)NO)CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O5/c1-9(14(19)20)15-13(18)11(8-12(17)16-21)7-10-5-3-2-4-6-10/h2-6,9,11,21H,7-8H2,1H3,(H,15,18)(H,16,17)(H,19,20)/t9-,11+/m0/s1

> <INCHI_KEY>
OJCFZTVYDSKXNM-GXSJLCMTSA-N

> <FORMULA>
C14H18N2O5

> <MOLECULAR_WEIGHT>
294.3031

> <EXACT_MASS>
294.121571696

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0118203545954991

> <JCHEM_AVERAGE_POLARIZABILITY>
29.245378550073927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(2R)-2-benzyl-3-(hydroxycarbamoyl)propanamido]propanoic acid

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
0.3762326103333328

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.899314302936268

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8009423815922876

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8635641182547569

> <JCHEM_POLAR_SURFACE_AREA>
115.73

> <JCHEM_REFRACTIVITY>
73.69170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decyl formate

> <JCHEM_VEBER_RULE>
0

$$$$