TH8
  Mrv0541 02241214132D          

 23 23  0  0  0  0            999 V2000
   -7.2194   21.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9338   20.8376    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.2194   22.0751    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.5049   20.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5049   20.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7904   21.2501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0760   20.8376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0760   20.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3615   19.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3615   21.2501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3615   22.0751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6470   20.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9326   21.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2181   20.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2181   20.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7891   19.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9161   18.8856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9326   19.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6470   20.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0911   20.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   19.6001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5817   20.5456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8672   21.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  6  0  0  0
  8  9  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 10 23  1  1  0  0  0
 12 13  1  0  0  0  0
 12 19  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 18  2  0  0  0  0
 15 21  1  0  0  0  0
 16 21  2  0  0  0  0
 17 21  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08621

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t9-,10-/m1/s1

> <INCHI_KEY>
OTVAEFIXJLOWRX-NXEZZACHSA-N

> <FORMULA>
C12H15Cl2NO5S

> <MOLECULAR_WEIGHT>
356.222

> <EXACT_MASS>
355.004798699

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.017475926615495067

> <JCHEM_AVERAGE_POLARIZABILITY>
32.294512015963114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
-0.22097215899999947

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.59548845957634

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.74990938030785

> <JCHEM_PKA_STRONGEST_BASIC>
-2.794850218301497

> <JCHEM_POLAR_SURFACE_AREA>
103.69999999999999

> <JCHEM_REFRACTIVITY>
79.87960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08621

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
Thiamphenicol

$$$$