NIP
  Mrv0541 02241213592D          

 23 23  0  0  0  0            999 V2000
    0.7350    2.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205    2.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6940    2.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4084    2.5287    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1229    2.9412    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4084    1.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6940    3.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4084    4.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205    4.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205    5.0037    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.7350    3.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494    2.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639    2.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639    3.7662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784    2.5287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5928    2.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3073    2.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0218    2.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7363    2.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4507    2.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1652    2.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8797    2.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1652    1.7037    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  CHG  3   4   1   5  -1  23  -1
M  END
> <DATABASE_ID>
DB08273

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=C(C=C(CC(=O)NCCCCCC([O-])=O)C=C1I)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H17IN2O6/c15-10-6-9(7-11(14(10)21)17(22)23)8-12(18)16-5-3-1-2-4-13(19)20/h6-7,21H,1-5,8H2,(H,16,18)(H,19,20)/p-1

> <INCHI_KEY>
LKGGMBQFWIIXJM-UHFFFAOYSA-M

> <FORMULA>
C14H16IN2O6

> <MOLECULAR_WEIGHT>
435.1911

> <EXACT_MASS>
435.005304674

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9485995899032482

> <JCHEM_AVERAGE_POLARIZABILITY>
35.80019107987782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[2-(4-hydroxy-3-iodo-5-nitrophenyl)acetamido]hexanoate

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.485885483

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.732809012090042

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.429117941318377

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1495728896946513

> <JCHEM_POLAR_SURFACE_AREA>
132.6

> <JCHEM_REFRACTIVITY>
101.32649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08273

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-HYDROXY-5-IODO-3-NITROPHENYLACETYL-EPSILON-AMINOCAPROIC ACID ANION

$$$$