114811
  -OEChem-03141916483D

 35 35  0     1  0  0  0  0  0999 V2000
    5.9842    1.8829   -0.1496 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4075   -0.8885    0.6702 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1744    0.2284    0.4057 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776   -2.6029   -0.2212 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884    1.3136   -1.6632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4476    1.5384    0.9797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9681   -0.2473   -0.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8513    0.5522    1.6607 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9801   -0.1795   -0.3594 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6016   -0.2627    0.0801 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6579    0.0392   -1.1023 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8052    0.0865   -0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608   -1.6334    0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7008   -0.7426   -1.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195    0.9586    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4849    0.1742   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0506   -0.6984   -1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5693    1.0027    0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9994    0.2272    0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3351   -0.9800    1.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3467    0.2314   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4740    0.4989    0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8184   -0.7002   -1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394   -1.7448    1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0492   -1.8186    1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022   -0.5010   -1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745   -1.4277   -2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5237    1.6190    0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7453   -1.3571   -1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8843    1.6868    1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308    1.2920   -1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0546   -1.9598    1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6901   -0.6951    2.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3779   -0.9928    2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2915   -0.0854   -1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 31  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11413

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CS(=O)(=O)C1=CC=C(C=C1)[C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1

> <INCHI_KEY>
AYIRNRDRBQJXIF-NXEZZACHSA-N

> <FORMULA>
C12H14Cl2FNO4S

> <MOLECULAR_WEIGHT>
358.21

> <EXACT_MASS>
357.0004627

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
31.49415859555747

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-methanesulfonylphenyl)propan-2-yl]acetamide

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
0.6701196150000005

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.601924883453306

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.485339414751518

> <JCHEM_PKA_STRONGEST_BASIC>
-3.404235850031443

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
78.1875

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2R,6R,10S,11R,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0^{1,10}.0^{2,6}.0^{11,15}]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxy-3-methoxyphenyl)acetate

> <JCHEM_VEBER_RULE>
0

$$$$