Mrv1652308261618112D          

 16 15  0  0  0  0            999 V2000
   -1.7312    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312    0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312   -0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9437    0.8916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7354   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5562    0.0041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5562    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7354    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9062   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5562   -0.8207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5562    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0187    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8437    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4145    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  1  1  0  0  0  0
  7 13  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  3  1  0  0  0  0
 11  2  1  0  0  0  0
 12  1  1  0  0  0  0
 13 15  1  0  0  0  0
 14 12  1  0  0  0  0
 15 16  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11620

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCCCCC(O)(P(O)(O)=O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H17NO7P2/c7-5-3-1-2-4-6(8,15(9,10)11)16(12,13)14/h8H,1-5,7H2,(H2,9,10,11)(H2,12,13,14)

> <INCHI_KEY>
PUUSSSIBPPTKTP-UHFFFAOYSA-N

> <FORMULA>
C6H17NO7P2

> <MOLECULAR_WEIGHT>
277.15

> <EXACT_MASS>
277.048025887

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
23.149561131955068

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6-amino-1-hydroxy-1-phosphonohexyl)phosphonic acid

> <ALOGPS_LOGP>
-1.00

> <JCHEM_LOGP>
-3.3505792492896913

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.4540887144125194

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6912522287015674

> <JCHEM_PKA_STRONGEST_BASIC>
10.208790179825659

> <JCHEM_POLAR_SURFACE_AREA>
161.31

> <JCHEM_REFRACTIVITY>
56.5758

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
neridronic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11620

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
Neridronic Acid

> <SYNONYMS>
(6-amino-1-hydroxyhexylidene)diphosphonic acid; Neridronate; Neridronic Acid

> <SALTS>
Neridronate sodium

$$$$