10958449
  -OEChem-10051721133D

 43 44  0     1  0  0  0  0  0999 V2000
    2.1074   -2.8480    1.9141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3472   -0.1618   -0.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6936   -3.4610   -1.6039 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5891   -4.2622    0.2074 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664   -0.1885   -1.8052 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7245   -0.7996    0.3843 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1335   -1.1102    0.2201 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9573   -0.1287    1.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3408   -2.6049    0.5336 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0365    1.2769    0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4362   -3.5198   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0771    2.2057    0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0673    1.6185   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0811   -0.3672   -0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1504    3.5061    0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1407    2.9190   -0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823    3.8627   -0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3055    0.2935   -1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6336    0.4676   -0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604    1.6926    0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5255   -0.5981   -0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1951    1.8541    0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7600   -0.4364    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0947    0.7895    0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974   -0.9553   -0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5686   -0.1002    2.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9811   -0.5161    1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3804   -2.8864    0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3105   -0.9065    1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2702    1.9397    1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    0.8902   -0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3778   -3.7634    2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4041    4.2410    0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9435    3.1965   -1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2391    4.8752   -0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721    1.2455   -1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875   -0.4368   -1.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164   -4.0672   -2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2662    2.5277    0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2739   -1.5581   -0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4556    2.8085    1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4604   -1.2654    0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0558    0.9151    1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 32  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  1  0  0  0  0
  3 38  1  0  0  0  0
  4 11  2  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  2  0  0  0  0
 13 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08041

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CC1=CC=CC=C1)(NC(=O)OCC1=CC=CC=C1)[C@@]([H])(O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H19NO5/c20-16(17(21)22)15(11-13-7-3-1-4-8-13)19-18(23)24-12-14-9-5-2-6-10-14/h1-10,15-16,20H,11-12H2,(H,19,23)(H,21,22)/t15-,16+/m0/s1

> <INCHI_KEY>
JXJYTERRLRAUSF-JKSUJKDBSA-N

> <FORMULA>
C18H19NO5

> <MOLECULAR_WEIGHT>
329.3472

> <EXACT_MASS>
329.126322723

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9994409327176558

> <JCHEM_AVERAGE_POLARIZABILITY>
33.719931277970154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S)-3-{[(benzyloxy)carbonyl]amino}-2-hydroxy-4-phenylbutanoic acid

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
2.6098909673333335

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.520923311988975

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.747948624085956

> <JCHEM_PKA_STRONGEST_BASIC>
-4.062569996206761

> <JCHEM_POLAR_SURFACE_AREA>
95.86

> <JCHEM_REFRACTIVITY>
86.75880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$