790
  Mrv0541 02231217002D          

 15 16  0  0  0  0            999 V2000
   -1.1714   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4569   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4569    0.4129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1714    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6865   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6865    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720    0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720    1.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575    1.6504    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4569    2.0629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6700    2.3649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1550    0.9360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03525

> <DATABASE_NAME>
drugbank

> <SMILES>
OP(O)(=O)OC1=C2NCCCC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12NO4P/c11-15(12,13)14-8-5-1-3-7-4-2-6-10-9(7)8/h1,3,5,10H,2,4,6H2,(H2,11,12,13)

> <INCHI_KEY>
NSJSAHCLJYVEDM-UHFFFAOYSA-N

> <FORMULA>
C9H12NO4P

> <MOLECULAR_WEIGHT>
229.1696

> <EXACT_MASS>
229.050394389

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.7907893724538206

> <JCHEM_AVERAGE_POLARIZABILITY>
20.768844840327453

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1,2,3,4-tetrahydroquinolin-8-yloxy)phosphonic acid

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
0.4005643995810508

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.722666233726749

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.193144697670682

> <JCHEM_PKA_STRONGEST_BASIC>
4.013981715245046

> <JCHEM_POLAR_SURFACE_AREA>
78.78999999999999

> <JCHEM_REFRACTIVITY>
57.016200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03525

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00304

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
RU79073

$$$$