Mrv0541 02231218592D          

 16 15  0  0  1  0            999 V2000
    0.8047   -0.7744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8010    0.0532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873   -1.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5185   -1.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047    0.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264   -0.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5185   -2.0120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2359   -0.7744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0912    1.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5185    1.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400   -1.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    0.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0576   -0.7744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400    1.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3363    2.1145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0537    0.8731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03582

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCC[C@H](NC(=O)CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N2O5/c10-5-1-2-6(9(15)16)11-7(12)3-4-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/t6-/m0/s1

> <INCHI_KEY>
VWXQFHJBQHTHMK-LURJTMIESA-N

> <FORMULA>
C9H16N2O5

> <MOLECULAR_WEIGHT>
232.2337

> <EXACT_MASS>
232.105921632

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0001055010864457

> <JCHEM_AVERAGE_POLARIZABILITY>
22.76517522895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-5-amino-2-(3-carboxypropanamido)pentanoic acid

> <ALOGPS_LOGP>
-3.37

> <JCHEM_LOGP>
-4.065899593273411

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.086429714971393

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.318832153634659

> <JCHEM_PKA_STRONGEST_BASIC>
9.90421330503982

> <JCHEM_POLAR_SURFACE_AREA>
129.72

> <JCHEM_REFRACTIVITY>
53.5456

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03582

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02981

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N~2~-Succinylornithine

$$$$