130956
  -OEChem-10061700063D

 32 33  0     0  0  0  0  0  0999 V2000
   -2.9119    1.2397   -0.3957 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759   -1.5486    0.6236 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9289    0.8080    1.1836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2957    2.7345   -0.3889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8314    1.2142    0.9335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9701   -1.3720    1.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5188   -2.2420   -0.6335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6102    0.8396   -1.6614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5742   -2.2789    1.1447 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9194    0.2674   -0.3154 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5922   -1.8333   -0.6869 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4762    0.1567    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4582    0.2383   -1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805   -0.4068   -0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2876   -1.6766   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9593   -0.6544   -0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0272    1.5923    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916   -0.1903    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1911    2.0217    0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3028    1.0906    0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9015   -0.2533   -2.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058    1.2821   -1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6027    0.7785    1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7304   -2.4986   -1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714    2.2470   -0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8738    3.4873   -0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6887    1.6909    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2964   -2.1621    2.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7642   -3.1899   -0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0275   -0.8754    0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264    3.0425    0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    1.4619    1.1396 H   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 12  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 12  1  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 25  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06548

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VMMKGHQPQIEGSQ-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$