Mrv1902 03141920482D          

 21 21  0  0  0  0            999 V2000
   -2.8579   -0.8803    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4453   -1.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -1.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7144    0.3572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4288    0.7698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8803    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.3572    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.5948    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9  4  2  0  0  0  0
  7  1  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  6  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 10 20  1  1  0  0  0
  1 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11413

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB11413

> <DRUG_GROUPS>
experimental; vet_approved

> <GENERIC_NAME>
Florfenicol

> <SYNONYMS>
(-)-Florfenicol; D-threo-2,2-Dichloro-N-(alpha-(fluoromethyl)-beta-hydroxy-p-(methylsulfonyl)phenethyl)acetamide; Florfenicol

> <INTERNATIONAL_BRANDS>
Nuflor; Nuflor gold

$$$$