KTP
  Mrv0541 02231216092D          

 28 31  0  0  0  0            999 V2000
   -1.1896   -0.1475    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6021   -0.8620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9538   -0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751   -0.5600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2393   -0.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9041    0.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393    0.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9538    1.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9538    1.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683    2.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683    3.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9538    3.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393    3.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393    2.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751    1.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751    1.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1896   -1.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751   -1.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393   -1.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9538   -1.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683   -1.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683   -2.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9538   -3.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393   -2.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751   -3.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1896   -2.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751    0.0239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  4  1  1  1  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 28  1  6  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02360

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](C(=O)C1=CC2=CC=CC=C2C=C1)(C1=CC=CC2=CC=CC=C12)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H17O4P/c23-21(18-13-12-15-6-1-2-8-17(15)14-18)22(27(24,25)26)20-11-5-9-16-7-3-4-10-19(16)20/h1-14,22H,(H2,24,25,26)/t22-/m1/s1

> <INCHI_KEY>
OFHMUASCSJJNNA-JOCHJYFZSA-N

> <FORMULA>
C22H17O4P

> <MOLECULAR_WEIGHT>
376.3417

> <EXACT_MASS>
376.086445544

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1457098788482318

> <JCHEM_AVERAGE_POLARIZABILITY>
38.3952512710426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1R)-1-(naphthalen-1-yl)-2-(naphthalen-2-yl)-2-oxoethyl]phosphonic acid

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.9301056066666664

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.069133741792728

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5433069339141405

> <JCHEM_PKA_STRONGEST_BASIC>
-7.8317129400201555

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
104.70940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02360

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01984

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bis-Napthyl Beta-Ketophosphonic Acid

$$$$