Mrv1572004091621352D          

 17 17  0  0  0  0            999 V2000
   -1.0131    0.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0131    1.1780    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0131   -0.3180    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2356    0.3652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3063    1.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2709   -0.3258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170    1.9202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170   -1.0680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7671   -0.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7671    1.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2945   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838   -0.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0510   -1.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7435   -0.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3258   -1.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7671   -1.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1309   -1.9202    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  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
 10  2  1  0  0  0  0
 11  4  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06255

> <DATABASE_NAME>
drugbank

> <SMILES>
OP(O)(=O)C(NC1CCCCCC1)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H19NO6P2/c10-16(11,12)8(17(13,14)15)9-7-5-3-1-2-4-6-7/h7-9H,1-6H2,(H2,10,11,12)(H2,13,14,15)

> <INCHI_KEY>
LWRDQHOZTAOILO-UHFFFAOYSA-N

> <FORMULA>
C8H19NO6P2

> <MOLECULAR_WEIGHT>
287.189

> <EXACT_MASS>
287.068761332

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
25.083742742310708

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(cycloheptylamino)(phosphono)methyl]phosphonic acid

> <ALOGPS_LOGP>
-0.06

> <JCHEM_LOGP>
-1.3763154756938276

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-0.3925495993388095

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.1347254333989136

> <JCHEM_PKA_STRONGEST_BASIC>
5.567876959443684

> <JCHEM_POLAR_SURFACE_AREA>
127.09000000000002

> <JCHEM_REFRACTIVITY>
61.7702

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
incadronic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06255

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Incadronic acid

> <SYNONYMS>
Cimadronate; Incadronate; Incadronic acid

> <INTERNATIONAL_BRANDS>
Bisphonal; Yin Fu

> <SALTS>
Disodium incadronate

$$$$