CFQ
  Mrv0541 02241213302D          

 22 22  0  0  0  0            999 V2000
   51.5794   30.5537    0.0000 As  0  3  0  0  0  0  0  0  0  0  0  0
   51.1669   31.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.8650   30.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.2939   30.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.9919   29.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.8169   29.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.2294   29.1248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   54.0544   29.1248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   54.4669   29.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.4669   28.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.2919   28.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.7044   27.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.2919   26.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.4669   26.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.0544   27.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.7044   29.1248    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   56.5294   29.1248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   55.2919   29.8392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   55.1814   29.4267    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   53.7525   30.2517    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   54.8794   30.5537    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   53.7625   29.6304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  1  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  CHG  2   1   1  16   1
M  END
> <DATABASE_ID>
DB07555

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](OCC[As+](C)(C)C)(C1=CC=CC=C1[N+](O)=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C13H19AsF3NO3/c1-14(2,3)8-9-21-12(13(15,16)17)10-6-4-5-7-11(10)18(19)20/h4-7,12H,8-9H2,1-3H3,(H,19,20)/q+2/t12-/m0/s1

> <INCHI_KEY>
LUSVMAVUPPIHKA-LBPRGKRZSA-N

> <FORMULA>
C13H19AsF3NO3

> <MOLECULAR_WEIGHT>
369.2117

> <EXACT_MASS>
369.053299511

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.000000000005483

> <JCHEM_AVERAGE_POLARIZABILITY>
29.844569731289113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
trimethyl({2-[(1S)-2,2,2-trifluoro-1-{2-[hydroxy(oxo)azaniumyl]phenyl}ethoxy]ethyl})arsanium

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
-0.3052741914717465

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2609899232394595

> <JCHEM_POLAR_SURFACE_AREA>
49.54

> <JCHEM_REFRACTIVITY>
70.61820000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07555

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Hydroxy(oxo)(2-{(1S)-2,2,2-trifluoro-1-[2-(trimethylarsonio)ethoxy]ethyl}phenyl)ammonium

$$$$