Mrv0541 05041407162D          

 20 21  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    3.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302    3.3181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2662    1.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9017    2.5111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123    2.1680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5586    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4199    4.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553    3.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0947    2.3396    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483    3.9535    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  7  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  4  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 19  9  1  0  0  0  0
 19 13  1  0  0  0  0
 19 14  1  0  0  0  0
 19 15  2  0  0  0  0
 20  9  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06548

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(CC1=CN=C2C=CC=CN12)(P(O)(O)=O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2O7P2/c12-9(19(13,14)15,20(16,17)18)5-7-6-10-8-3-1-2-4-11(7)8/h1-4,6,12H,5H2,(H2,13,14,15)(H2,16,17,18)

> <INCHI_KEY>
VMMKGHQPQIEGSQ-UHFFFAOYSA-N

> <FORMULA>
C9H12N2O7P2

> <MOLECULAR_WEIGHT>
322.1483

> <EXACT_MASS>
322.011973772

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.4491598425131986

> <JCHEM_AVERAGE_POLARIZABILITY>
25.486950357893278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1-hydroxy-2-{imidazo[1,2-a]pyridin-3-yl}-1-phosphonoethyl)phosphonic acid

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-3.4886486464548185

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.4403048446118636

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6772034437743951

> <JCHEM_PKA_STRONGEST_BASIC>
6.074388791325564

> <JCHEM_POLAR_SURFACE_AREA>
152.59

> <JCHEM_REFRACTIVITY>
69.0375

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06548

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Minodronic acid

> <SYNONYMS>
Minodronate; Minodronic acid

$$$$