7MR
  Mrv0541 02241213182D          

 27 28  0  0  0  0            999 V2000
   -0.9017    1.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9017    2.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6161    2.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306    2.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306    1.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6161    1.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6161    0.4327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9017    0.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9017   -0.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1872   -1.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1872    0.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5273    0.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5273   -0.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417   -1.2173    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6542   -0.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292   -1.9318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9562   -1.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707   -1.2173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0832   -1.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4957   -2.6462    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7976   -1.5193    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3687   -2.3443    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2582   -0.5028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3851   -0.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3851    0.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0996   -1.2173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8141   -0.8048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 14 16  2  0  0  0  0
 14 15  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  1  0  0  0
 18 23  1  6  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 24 26  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07246

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@](CS(=O)(=O)C1=CC=C(OC2=CC=CC=C2)C=C1)(C(=O)NO)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C16H15F3N2O5S/c17-16(18,19)15(20,14(22)21-23)10-27(24,25)13-8-6-12(7-9-13)26-11-4-2-1-3-5-11/h1-9,23H,10,20H2,(H,21,22)/t15-/m1/s1

> <INCHI_KEY>
MKRPIBSCGZAUCH-OAHLLOKOSA-N

> <FORMULA>
C16H15F3N2O5S

> <MOLECULAR_WEIGHT>
404.361

> <EXACT_MASS>
404.065376905

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.6244249004361271

> <JCHEM_AVERAGE_POLARIZABILITY>
34.1590801657369

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-amino-3,3,3-trifluoro-N-hydroxy-2-[(4-phenoxybenzenesulfonyl)methyl]propanamide

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
1.579916373666666

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.758002080055206

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.811267119363257

> <JCHEM_PKA_STRONGEST_BASIC>
1.8596379026907774

> <JCHEM_POLAR_SURFACE_AREA>
118.72000000000001

> <JCHEM_REFRACTIVITY>
88.58710000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07246

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-2-AMINO-3,3,3-TRIFLUORO-N-HYDROXY-2-{[(4-PHENOXYPHENYL)SULFONYL]METHYL}PROPANAMIDE

$$$$