Mrv1652308261618132D          

 17 15  0  0  0  0            999 V2000
    0.8802    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8802   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5947    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5947    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3092    2.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842   -1.4437    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6592   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592   -1.4437    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907   -1.4437    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3092   -1.4437    0.0000 Na  0  3  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  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 15  6  1  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16  6  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  2  0  0  0  0
M  CHG  2   9  -1  17   1
M  END
> <DATABASE_ID>
DBSALT001937

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].NCCCCCC(O)(P(O)(O)=O)P(O)([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H17NO7P2.Na/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);/q;+1/p-1

> <INCHI_KEY>
MHYULJPRWPTMTD-UHFFFAOYSA-M

> <FORMULA>
C6H16NNaO7P2

> <MOLECULAR_WEIGHT>
299.131

> <EXACT_MASS>
299.02997014

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
22.926243152042822

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium hydrogen (6-amino-1-hydroxy-1-phosphonohexyl)phosphonate

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
-3.350579249590309

> <ALOGPS_LOGS>
-1.16

> <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>
10.208681279400432

> <JCHEM_POLAR_SURFACE_AREA>
164.14000000000001

> <JCHEM_REFRACTIVITY>
55.454100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium hydrogen 6-amino-1-hydroxy-1-phosphonohexylphosphonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001937

> <NAME>
Neridronate sodium

> <DRUG_DRUGBANK_ID>
DB11620

> <DRUG_NAME>
Neridronic Acid

> <CAS_NUMBER>
80729-79-9

> <UNII>
H6JVB49Q0F

$$$$