F19
  Mrv0541 02241213372D          

 21 22  0  0  0  0            999 V2000
   -1.7849   -1.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -0.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -0.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    0.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995   -0.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995   -0.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140   -1.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285   -0.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285   -0.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140    0.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559    0.3688    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0566   -0.3457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7685    1.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876    0.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022    0.3688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732    0.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3586    0.7814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9312    1.1939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    0.0668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2167    0.7814    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042    1.4958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07732

> <DATABASE_NAME>
drugbank

> <SMILES>
OP(O)(=O)OCCNS(=O)(=O)C1=CC2=C(C=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14NO6PS/c14-20(15,16)19-8-7-13-21(17,18)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13H,7-8H2,(H2,14,15,16)

> <INCHI_KEY>
FCROUVVWZFPGFM-UHFFFAOYSA-N

> <FORMULA>
C12H14NO6PS

> <MOLECULAR_WEIGHT>
331.281

> <EXACT_MASS>
331.027944387

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.8572651104164448

> <JCHEM_AVERAGE_POLARIZABILITY>
29.838034335568878

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-(naphthalene-2-sulfonamido)ethoxy]phosphonic acid

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
0.9787613646666662

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.52538557429733

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.500978118798573

> <JCHEM_POLAR_SURFACE_AREA>
112.93

> <JCHEM_REFRACTIVITY>
76.72800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07732

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[(2-NAPHTHYLSULFONYL)AMINO]ETHYL DIHYDROGEN PHOSPHATE

$$$$