NHL
  Mrv0541 02241213592D          

 23 24  0  0  0  0            999 V2000
   -2.0786   -2.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9036   -2.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3161   -2.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1411   -2.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5536   -1.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1411   -0.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3161   -0.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9036   -1.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0786   -1.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6661   -2.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -2.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286   -1.4089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8411   -0.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286    0.0201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6661   -0.6944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3964   -1.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8089   -0.6944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3964    0.0201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339   -0.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464   -1.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464    0.0201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0125   -1.4089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250   -0.6944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  1  0  0  0
 12 22  1  1  0  0  0
 13 15  2  0  0  0  0
 13 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 17 23  1  6  0  0  0
 19 21  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08272

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](N)(C[C@]([H])(CC1=CC2=CC=CC=C2C=C1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H17NO4/c17-14(16(20)21)9-13(15(18)19)8-10-5-6-11-3-1-2-4-12(11)7-10/h1-7,13-14H,8-9,17H2,(H,18,19)(H,20,21)/t13-,14+/m0/s1

> <INCHI_KEY>
YDWIUFASTTZKNI-UONOGXRCSA-N

> <FORMULA>
C16H17NO4

> <MOLECULAR_WEIGHT>
287.3105

> <EXACT_MASS>
287.115758037

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9991421524500438

> <JCHEM_AVERAGE_POLARIZABILITY>
30.0004882894951

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,4S)-2-amino-4-[(naphthalen-2-yl)methyl]pentanedioic acid

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-0.14405649042966323

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.583595041181056

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.188320730429349

> <JCHEM_PKA_STRONGEST_BASIC>
9.527787380588494

> <JCHEM_POLAR_SURFACE_AREA>
100.62

> <JCHEM_REFRACTIVITY>
77.0084

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08272

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4S)-4-(2-NAPHTHYLMETHYL)-D-GLUTAMIC ACID

$$$$