J54
  Mrv0541 02241213472D          

 18 18  0  0  0  0            999 V2000
   -3.6747   -0.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9602    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2457   -0.0296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2457   -0.8546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5312    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8168   -0.0296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1023    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1023    1.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6122   -0.0296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0411   -0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7556    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4701   -0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4701   -0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7556   -1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0411   -0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9602    1.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7514   -0.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  3 18  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08007

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O4/c14-9(10(15)16)7-13-11(17)12-6-8-4-2-1-3-5-8/h1-5,9,14H,6-7H2,(H,15,16)(H2,12,13,17)/t9-/m1/s1

> <INCHI_KEY>
KGFDIRSBGRVEFZ-SECBINFHSA-N

> <FORMULA>
C11H14N2O4

> <MOLECULAR_WEIGHT>
238.2399

> <EXACT_MASS>
238.095356946

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9995375997339995

> <JCHEM_AVERAGE_POLARIZABILITY>
23.776719963659104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-3-[(benzylcarbamoyl)amino]-2-hydroxypropanoic acid

> <ALOGPS_LOGP>
-0.25

> <JCHEM_LOGP>
-0.19217102899999994

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.84893762125162

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.66536148032741

> <JCHEM_PKA_STRONGEST_BASIC>
-2.10164988386056

> <JCHEM_POLAR_SURFACE_AREA>
98.66000000000001

> <JCHEM_REFRACTIVITY>
59.670800000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08007

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-3-{[(BENZYLAMINO)CARBONYL]AMINO}-2-HYDROXYPROPANOIC ACID

$$$$