Mrv1909 08132003422D          

 21 18  0  0  0  0            999 V2000
   -0.9511   -1.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9511   -1.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7761   -1.9510    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261   -1.9510    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9511   -2.7760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2366   -0.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6011   -1.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7761   -1.1260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7761   -2.7760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261   -2.7760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988   -1.9510    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1261   -1.1260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2366    0.1114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4777    0.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9511    0.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4777    1.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1923    1.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1923    2.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9068    2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5477   -2.9990    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.9136   -3.0070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 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
M  CHG  2  11  -1  20   1
M  END
> <DATABASE_ID>
DBSALT000246

> <DATABASE_NAME>
drugbank

> <SMILES>
O.[Na+].CCCCCN(C)CCC(O)(P(O)(O)=O)P(O)([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H23NO7P2.Na.H2O/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17;;/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17);;1H2/q;+1;/p-1

> <INCHI_KEY>
VBDRTGFACFYFCT-UHFFFAOYSA-M

> <FORMULA>
C9H24NNaO8P2

> <MOLECULAR_WEIGHT>
359.227

> <EXACT_MASS>
359.08748501

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.5705033891736435

> <JCHEM_AVERAGE_POLARIZABILITY>
28.78486864187142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium hydrate hydrogen {1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl}phosphonate

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
-2.4814348803220447

> <ALOGPS_LOGS>
-1.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.4244044718320998

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6608222939523442

> <JCHEM_PKA_STRONGEST_BASIC>
9.935064065547136

> <JCHEM_POLAR_SURFACE_AREA>
141.36

> <JCHEM_REFRACTIVITY>
70.04100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000246

> <NAME>
Ibandronate sodium

> <DRUG_DRUGBANK_ID>
DB00710

> <DRUG_NAME>
Ibandronate

> <CAS_NUMBER>
138926-19-9

> <UNII>
J12U072QL0

$$$$