294
  Mrv0541 02241213052D          

 30 32  0  0  0  0            999 V2000
    2.0167    1.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164    0.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1309    0.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1309   -0.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164   -0.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2981   -0.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2981    0.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2981   -2.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2981   -2.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0125   -3.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7270   -2.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7270   -2.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0125   -1.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4415   -3.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1796    3.6063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3229    2.7938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982    2.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301    3.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2414    1.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982    0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5054    0.6386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    1.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164    1.6992    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164    2.5242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    1.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164   -1.6008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1559   -3.6633    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8540   -2.5364    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0290   -3.9653    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06945

> <DATABASE_NAME>
drugbank

> <SMILES>
ONC(=O)C1(CCOCC1)S(=O)(=O)C1=CC=C(OC2=CC=C(C=C2)C(F)(F)F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18F3NO6S/c20-19(21,22)13-1-3-14(4-2-13)29-15-5-7-16(8-6-15)30(26,27)18(17(24)23-25)9-11-28-12-10-18/h1-8,25H,9-12H2,(H,23,24)

> <INCHI_KEY>
FOSWRYKPHVPIDJ-UHFFFAOYSA-N

> <FORMULA>
C19H18F3NO6S

> <MOLECULAR_WEIGHT>
445.41

> <EXACT_MASS>
445.080692618

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.021379196647385457

> <JCHEM_AVERAGE_POLARIZABILITY>
38.91367801959909

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-hydroxy-4-{4-[4-(trifluoromethyl)phenoxy]benzenesulfonyl}oxane-4-carboxamide

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
2.505449888666666

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.616617396644585

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.660623066235765

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5666939079637836

> <JCHEM_POLAR_SURFACE_AREA>
101.92999999999999

> <JCHEM_REFRACTIVITY>
100.21379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06945

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-hydroxy-4-({4-[4-(trifluoromethyl)phenoxy]phenyl}sulfonyl)tetrahydro-2H-pyran-4-carboxamide

$$$$