Mrv0541 02231215442D          

 17 16  0  0  1  0            999 V2000
    9.1113    2.4586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3095    1.6578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7150    1.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9224    1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3279    0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5353    0.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9408    0.3993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1482    0.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5537    0.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7610    0.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7518   -0.7448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1574    1.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5445    2.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1021    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6966    2.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3003    0.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01815

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CCCCNC(C(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N2O6/c10-5(7(12)13)3-1-2-4-11-6(8(14)15)9(16)17/h5-6,11H,1-4,10H2,(H,12,13)(H,14,15)(H,16,17)/t5-/m0/s1

> <INCHI_KEY>
XINFXVVRMYBFMI-YFKPBYRVSA-N

> <FORMULA>
C9H16N2O6

> <MOLECULAR_WEIGHT>
248.2331

> <EXACT_MASS>
248.100836254

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0042494209665414

> <JCHEM_AVERAGE_POLARIZABILITY>
24.037793827728922

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(5S)-5-amino-5-carboxypentyl]amino}propanedioic acid

> <ALOGPS_LOGP>
-3.07

> <JCHEM_LOGP>
-5.567357433247609

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.8166441784270275

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0376344646864513

> <JCHEM_PKA_STRONGEST_BASIC>
10.40986230142169

> <JCHEM_POLAR_SURFACE_AREA>
149.95

> <JCHEM_REFRACTIVITY>
54.64880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01815

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02041

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Nz-(Dicarboxymethyl)Lysine

$$$$