772
  Mrv0541 02231216262D          

 17 18  0  0  0  0            999 V2000
   -1.4222   -0.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7077   -1.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067   -0.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067   -0.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7077    0.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4222   -0.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7212   -1.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4357   -0.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4357   -0.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7212    0.3028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7077    1.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4222    1.5403    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1367    1.9528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8347    0.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1502    0.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8646    0.7153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0097    2.2548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 15 16  3  0  0  0  0
M  END
> <DATABASE_ID>
DB02762

> <DATABASE_NAME>
drugbank

> <SMILES>
OP(O)(=O)OC1=CC=CC2=CC=C(N=C12)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C10H7N2O4P/c11-6-8-5-4-7-2-1-3-9(10(7)12-8)16-17(13,14)15/h1-5H,(H2,13,14,15)

> <INCHI_KEY>
NQLPTOOPFMPCHQ-UHFFFAOYSA-N

> <FORMULA>
C10H7N2O4P

> <MOLECULAR_WEIGHT>
250.1473

> <EXACT_MASS>
250.014343234

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.801974648516013

> <JCHEM_AVERAGE_POLARIZABILITY>
21.396203120493016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2-cyanoquinolin-8-yl)oxy]phosphonic acid

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
1.415416518

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.693575647203192

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7246330405356465

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6556902977972139

> <JCHEM_POLAR_SURFACE_AREA>
103.44000000000001

> <JCHEM_REFRACTIVITY>
58.182700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02762

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00300

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
RU79072

$$$$