710
  Mrv0541 02231214572D          

 19 18  0  0  1  0            999 V2000
    4.2433   -1.7464    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8143   -2.5714    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.9413   -2.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9577   -1.3339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6558   -2.4609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998   -2.9839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018   -1.8570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000   -0.9339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8143   -3.3964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6275   -0.1016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5288   -2.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1163   -1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2595   -0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7708    0.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1388    1.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820    2.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523   -0.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7933    3.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  2  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  2  0  0  0  0
  2 11  1  0  0  0  0
  3 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2667

> <DATABASE_NAME>
t3db

> <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_AVERAGE_POLARIZABILITY>
29.507715298841617

> <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_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.424404471832097

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.660822293952346

> <JCHEM_PKA_STRONGEST_BASIC>
9.934858102751113

> <JCHEM_POLAR_SURFACE_AREA>
138.53

> <JCHEM_REFRACTIVITY>
71.1627

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ibandronate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2667

> <NAME>
Ibandronate

> <CAS>
114084-78-5

> <SYNONYMS>
ADRONiL; Bondronat; Boniva; Bonviva; Ibandronate sodium monohydrate; Ibandronic acid; R484

> <TYPES>
Organic Compound; Amine; Drug; Antihypocalcemic Agent; Bisphosphonate; Bone Density Conservation Agent; Antiresorptive; Metabolite; Synthetic Compound

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