FTS
  Mrv0541 02241213392D          

 23 24  0  0  0  0            999 V2000
   -0.8048   -0.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193   -0.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2338   -0.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9482   -0.1183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9482    0.7067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6627    1.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6627    1.9442    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2338    1.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193    0.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8048    1.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0904    0.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0904   -0.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6241   -0.5308    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2116   -1.2453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366    0.1837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3386   -0.9433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531   -0.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7675   -0.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4820   -0.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1965   -0.1183    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8945   -1.2453    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0695    0.1837    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4539    0.4147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  8  1  0  0  0  0
  5 23  1  6  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07798

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CF)CC2=CC=C(C=C2CN1)S(=O)(=O)NCCC(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C13H16F4N2O2S/c14-7-11-5-9-1-2-12(6-10(9)8-18-11)22(20,21)19-4-3-13(15,16)17/h1-2,6,11,18-19H,3-5,7-8H2/t11-/m1/s1

> <INCHI_KEY>
BBUDQLKRZPRPFD-LLVKDONJSA-N

> <FORMULA>
C13H16F4N2O2S

> <MOLECULAR_WEIGHT>
340.337

> <EXACT_MASS>
340.086861276

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.4537099362414895

> <JCHEM_AVERAGE_POLARIZABILITY>
29.697384366939453

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
1.6880822509999993

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.692732336908513

> <JCHEM_PKA_STRONGEST_BASIC>
6.922909814965656

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
73.84250000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07798

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3R)-3-(FLUOROMETHYL)-N-(3,3,3-TRIFLUOROPROPYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE

$$$$