11372270
  -OEChem-12152013153D

 35 35  0     1  0  0  0  0  0999 V2000
    4.9409    1.6310    0.1378 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470    0.2485   -0.7113 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7518   -0.3356    0.8225 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9854    1.6964    1.0439 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1660    1.1607   -0.7105 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8296   -0.0360    0.6157 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315   -0.6456   -1.5400 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4058    2.3217    1.3244 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3119    2.3556   -0.9493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0087   -1.0006   -1.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2524    1.4232   -1.4008 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9378    0.3197    0.5747 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502   -1.7147    0.3489 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1046   -1.2632    0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4172   -0.6618   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6849   -3.0748   -0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5180   -1.0791    1.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087   -1.0475   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321   -0.4415    0.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8123   -0.6646    1.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9216   -0.6330   -0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3130    0.7322   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2175    0.7092    0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9408   -1.8486    1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7298   -3.4050   -0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667   -3.0475   -1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0849   -3.8350    0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0682   -1.2490    2.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683   -1.1895   -1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7829    0.1784    1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2826   -0.5166    2.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4246   -0.4765   -1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6888    0.0334    0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0102    0.2124   -1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0941    1.4564   -0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1  9  2  0  0  0  0
  1 12  1  0  0  0  0
  1 22  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  2  0  0  0  0
  2 11  2  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 23  1  0  0  0  0
  5 23  1  0  0  0  0
  6 19  1  0  0  0  0
  7 15  2  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 20  1  0  0  0  0
 17 28  1  0  0  0  0
 18 21  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16212

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DDLPYOCJHQSVSZ-SSDOTTSWSA-N/SDF?record_type=3d

> <SMILES>
C[C@@H](C(=O)NS(C)(=O)=O)C1=CC=C(OS(=O)(=O)C(F)(F)F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12F3NO6S2/c1-7(10(16)15-22(2,17)18)8-3-5-9(6-4-8)21-23(19,20)11(12,13)14/h3-7H,1-2H3,(H,15,16)/t7-/m1/s1

> <INCHI_KEY>
DDLPYOCJHQSVSZ-SSDOTTSWSA-N

> <FORMULA>
C11H12F3NO6S2

> <MOLECULAR_WEIGHT>
375.33

> <EXACT_MASS>
375.005813947

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999009913284973

> <JCHEM_AVERAGE_POLARIZABILITY>
30.836371134535476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1R)-1-(methanesulfonylcarbamoyl)ethyl]phenyl trifluoromethanesulfonate

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.0413952990000004

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9961034353928233

> <JCHEM_POLAR_SURFACE_AREA>
106.60999999999999

> <JCHEM_REFRACTIVITY>
72.11300000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

$$$$