FIP
  Mrv0541 02241213382D          

 18 19  0  0  0  0            999 V2000
   -0.7824   -0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361    0.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7910    0.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687   -1.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6756   -1.2503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951   -0.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    1.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500    0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8529    1.8180    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0680    0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465   -0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3610    0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7899    0.1542    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5044    0.5667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024   -0.5603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774    0.8687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0755   -0.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07773

> <DATABASE_NAME>
drugbank

> <SMILES>
OP(O)(=O)OCCCC1=CNC2=C1C=C(F)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C11H13FNO4P/c12-9-3-4-11-10(6-9)8(7-13-11)2-1-5-17-18(14,15)16/h3-4,6-7,13H,1-2,5H2,(H2,14,15,16)

> <INCHI_KEY>
YVYGGBFCYXRNKM-UHFFFAOYSA-N

> <FORMULA>
C11H13FNO4P

> <MOLECULAR_WEIGHT>
273.1974

> <EXACT_MASS>
273.056622626

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.7521332186329965

> <JCHEM_AVERAGE_POLARIZABILITY>
24.799280255274233

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-(5-fluoro-1H-indol-3-yl)propoxy]phosphonic acid

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
2.057023816666667

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.818938999906411

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.795715340530605

> <JCHEM_POLAR_SURFACE_AREA>
82.55000000000001

> <JCHEM_REFRACTIVITY>
64.4057

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07773

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-FLUOROINDOLE PROPANOL PHOSPHATE

$$$$