FNP
  Mrv0541 02231216442D          

 24 25  0  0  0  0            999 V2000
    2.3345   -0.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2378    0.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2378    0.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5234    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1911    0.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    0.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    0.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056   -0.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1911    0.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5234   -0.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9523   -0.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7470    0.4646    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9220   -0.9644    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0490   -0.6624    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634   -1.0749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4615    0.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6365   -1.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648    0.4646    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5398   -0.9644    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668   -0.6624    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3813   -1.0749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0793    0.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2543   -1.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  2  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  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  2  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03154

> <DATABASE_NAME>
drugbank

> <SMILES>
OP(O)(=O)C(F)(F)C1=CC2=CC(=CC=C2C=C1)C(F)(F)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H10F4O6P2/c13-11(14,23(17,18)19)9-3-1-7-2-4-10(6-8(7)5-9)12(15,16)24(20,21)22/h1-6H,(H2,17,18,19)(H2,20,21,22)

> <INCHI_KEY>
VHKBLEYUHBIBNR-UHFFFAOYSA-N

> <FORMULA>
C12H10F4O6P2

> <MOLECULAR_WEIGHT>
388.1453

> <EXACT_MASS>
387.988873896

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.3427806098435524

> <JCHEM_AVERAGE_POLARIZABILITY>
28.238167145713238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
({7-[difluoro(phosphono)methyl]naphthalen-2-yl}difluoromethyl)phosphonic acid

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.6331047086666666

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
0.7921240594590009

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.19006426658332315

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
75.95199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03154

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01463

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
{[7-(Difluoro-Phosphono-Methyl)-Naphthalen-2-Yl]-Difluoro-Methyl}-Phosphonic Acid

$$$$