KI2
  Mrv0541 02241213492D          

 26 27  0  0  0  0            999 V2000
   -0.2639   -2.2693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -3.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3564   -4.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8163   -3.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0863   -2.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8964   -2.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4365   -3.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8040   -1.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340   -0.8661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6141   -1.8015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1542   -1.1779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8842   -0.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4243    0.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2344    0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7745    0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5045    1.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943    1.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1542    1.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5462   -2.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9644   -1.3338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5045   -0.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2344   -2.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943   -2.7370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0445   -2.2693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5808   -1.0675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7732   -0.7820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 25  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 20 26  1  1  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08041

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB08041

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-BENZYLOXYCARBONYLAMINO-2-HYDROXY-4-PHENYL-BUTYRIC ACID

$$$$