IS2
  Mrv0541 02231217042D          

 15 15  0  0  0  0            999 V2000
    1.2541    0.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541   -0.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397   -0.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1748   -0.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1748    0.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397    0.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8893   -0.8162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6037   -0.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6037    0.4213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3182   -0.8162    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0327   -1.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9057   -1.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7307   -0.1017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9686    0.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9686    1.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03628

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=CC=C(NC(=O)P(O)(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12NO4P/c1-2-7-3-5-8(6-4-7)10-9(11)15(12,13)14/h3-6H,2H2,1H3,(H,10,11)(H2,12,13,14)

> <INCHI_KEY>
KGNSYMGWPCEFDZ-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>
-1.9848988049455354

> <JCHEM_AVERAGE_POLARIZABILITY>
21.518007629964174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(4-ethylphenyl)carbamoyl]phosphonic acid

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
1.577301197333333

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.486867833057581

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.34421870395252285

> <JCHEM_PKA_STRONGEST_BASIC>
-7.133216926549772

> <JCHEM_POLAR_SURFACE_AREA>
86.63

> <JCHEM_REFRACTIVITY>
56.992599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03628

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01930

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
ISO24

$$$$