Mrv1909 08132003412D          

 19 18  0  0  0  0            999 V2000
    2.2539    2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2210   -2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2210   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2210   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6 10  1  0  0  0  0
  2  3  1  0  0  0  0
  9 11  1  0  0  0  0
  5  6  1  0  0  0  0
  9 12  1  0  0  0  0
  1  2  1  0  0  0  0
  9 13  1  0  0  0  0
  6  7  1  0  0  0  0
 12 14  1  0  0  0  0
  3  4  1  0  0  0  0
 12 15  1  0  0  0  0
  7  8  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
  8  9  1  0  0  0  0
 13 18  1  0  0  0  0
  4  5  1  0  0  0  0
 13 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00710

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H23NO7P2/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)

> <INCHI_KEY>
MPBVHIBUJCELCL-UHFFFAOYSA-N

> <FORMULA>
C9H23NO7P2

> <MOLECULAR_WEIGHT>
319.2289

> <EXACT_MASS>
319.094975119

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.5705033891736435

> <JCHEM_AVERAGE_POLARIZABILITY>
29.056679429792744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl}phosphonic acid

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
-2.4814348803220447

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.4244044718320972

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6608222939523442

> <JCHEM_PKA_STRONGEST_BASIC>
9.934858102751113

> <JCHEM_POLAR_SURFACE_AREA>
138.53

> <JCHEM_REFRACTIVITY>
71.16269999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00710

> <SECONDARY_ACCESSION_NUMBERS>
APRD00231; DB04635

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Ibandronate

> <SYNONYMS>
ácido ibandrónico; Ibandronic acid

> <PRODUCTS>
Bondenza; Bondronat; Boniva; Bonviva; Iasibon; Ibandronate Sodium; Ibandronate sodium; Ibandronic Acid Accord; Ibandronic Acid Sandoz; Ibandronic Acid Teva

> <INTERNATIONAL_BRANDS>
ADRONiL

> <SALTS>
Ibandronate sodium

$$$$