F9F
  Mrv0541 02241213372D          

 22 22  0  0  0  0            999 V2000
   -2.2914   -0.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2914   -0.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770    0.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625   -0.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625   -0.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770   -1.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0059   -1.2724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0059   -2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0059   -2.9224    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1809   -2.0974    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8309   -2.0974    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1480    0.3776    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5664    0.7901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809    0.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9954    0.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7099    0.3776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243    0.7901    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    1.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8368    0.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118    1.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2645   -0.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5605    1.0921    0.0000 O   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  7  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 12  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  2  0  0  0  0
 12 22  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07748

> <DATABASE_NAME>
drugbank

> <SMILES>
OP(O)(=O)OCCNS(=O)(=O)C1=CC=C(OC(F)(F)F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11F3NO7PS/c10-9(11,12)20-7-1-3-8(4-2-7)22(17,18)13-5-6-19-21(14,15)16/h1-4,13H,5-6H2,(H2,14,15,16)

> <INCHI_KEY>
JDDKDMFCTOZVCJ-UHFFFAOYSA-N

> <FORMULA>
C9H11F3NO7PS

> <MOLECULAR_WEIGHT>
365.22

> <EXACT_MASS>
364.994593528

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.8569211939688346

> <JCHEM_AVERAGE_POLARIZABILITY>
27.83069376717113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-[4-(trifluoromethoxy)benzenesulfonamido]ethoxy}phosphonic acid

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
1.4203961943333334

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.525434722806551

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5009781949303183

> <JCHEM_PKA_STRONGEST_BASIC>
-5.296153117106948

> <JCHEM_POLAR_SURFACE_AREA>
122.16

> <JCHEM_REFRACTIVITY>
63.3481

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07748

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE

$$$$