Mrv1909 11101920072D          

 27 27  0  0  0  0            999 V2000
    1.4289    0.2293    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.6582    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.9601    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.5312    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.6582    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0165   -2.9601    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8415   -1.5312    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.7044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.2919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.6418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -2.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4430    0.4851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    0.4851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    2.9601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9859    2.9601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 25  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 21  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  2  0  0  0  0
 12  9  1  1  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
 10 22  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 23  3  0  0  0  0
 12 14  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06913

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]S[C@@H](N([H])C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(C#N)C(=O)N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C12H9F6N3OS/c13-11(14,15)5-1-6(12(16,17)18)3-7(2-5)21-10(23)8(4-19)9(20)22/h1-3,8,10,21,23H,(H2,20,22)/t8?,10-/m1/s1

> <INCHI_KEY>
ZTUMRSFHUOBXAC-LHIURRSHSA-N

> <FORMULA>
C12H9F6N3OS

> <MOLECULAR_WEIGHT>
357.275

> <EXACT_MASS>
357.037051845

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
27.235178402125634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(R)-{[3,5-bis(trifluoromethyl)phenyl]amino}(sulfanyl)methyl]-2-cyanoacetamide

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
2.5052866443333333

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.257971634287642

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.545685954613376

> <JCHEM_PKA_STRONGEST_BASIC>
1.5837272687015094

> <JCHEM_POLAR_SURFACE_AREA>
78.91

> <JCHEM_REFRACTIVITY>
73.3267

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5S)-3,4-dihydroxy-5-{4-oxo-1H,5H-pyrrolo[3,2-d]pyrimidin-7-yl}pyrrolidin-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06913

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3R)-3-[3,5-Bis(trifluoromethyl)anilino]-2-cyano-3-sulfanylpropanamide

$$$$