NPC
  Mrv0541 02241214002D          

 22 22  0  0  0  0            999 V2000
   -2.3079    0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0224   -0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7369    0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4514   -0.2896    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.1658    0.1229    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.4514   -1.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7369    0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4514    1.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0224    1.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3079    0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935   -0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8790    0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8790    0.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1645   -0.2896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5499    0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644   -0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9789    0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6933   -0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078    0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1223   -0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368    0.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1223   -1.1146    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  1 11  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 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  2  0  0  0  0
 20 22  1  0  0  0  0
M  CHG  3   4   1   5  -1  22  -1
M  END
> <DATABASE_ID>
DB08295

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=C(C=C(CC(=O)NCCCCCC([O-])=O)C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O6/c17-12-6-5-10(8-11(12)16(21)22)9-13(18)15-7-3-1-2-4-14(19)20/h5-6,8,17H,1-4,7,9H2,(H,15,18)(H,19,20)/p-1

> <INCHI_KEY>
XAYGJFACOIKJCT-UHFFFAOYSA-M

> <FORMULA>
C14H17N2O6

> <MOLECULAR_WEIGHT>
309.2946

> <EXACT_MASS>
309.108661286

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.641672000801221

> <JCHEM_AVERAGE_POLARIZABILITY>
30.098253701037894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
1.5569410046666665

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.743771053901722

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.4644710808103785

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1486542920032194

> <JCHEM_POLAR_SURFACE_AREA>
132.6

> <JCHEM_REFRACTIVITY>
87.964

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08295

> <DRUG_GROUPS>
experimental

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

$$$$