Mrv1572004221603232D          

 28 27  0  0  1  0            999 V2000
    3.8105    1.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671   -0.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    0.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816   -0.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342   -0.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908   -0.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526   -0.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816    0.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -0.4889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6197   -0.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -0.9014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1908    1.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053    1.9861    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    1.9861    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0487   -0.9014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    0.3361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197   -1.7264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -1.7264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053    0.3361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835    1.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085    0.0341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053   -0.4889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960    0.7486    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8141    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -1.3139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -0.0764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  2  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 17  6  1  0  0  0  0
 10 18  1  6  0  0  0
 18 14  2  0  0  0  0
 19 11  2  0  0  0  0
 12 20  1  6  0  0  0
 14 21  1  4  0  0  0
 24  7  1  0  0  0  0
 24 11  1  0  0  0  0
 25  1  1  0  0  0  0
 25  9  1  0  0  0  0
 25 22  2  0  0  0  0
 25 23  2  0  0  0  0
 10 27  1  6  0  0  0
 12 28  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM016901

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.[H][C@@](O)(C1=CC=C(C=C1)S(C)(=O)=O)[C@@]([H])(COC(=O)CN)N=C(O)C(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C14H18Cl2N2O6S.ClH/c1-25(22,23)9-4-2-8(3-5-9)12(20)10(7-24-11(19)6-17)18-14(21)13(15)16;/h2-5,10,12-13,20H,6-7,17H2,1H3,(H,18,21);1H/t10-,12-;/m1./s1

> <INCHI_KEY>
DKXJDBJNAXSJDH-MHDYBILJSA-N

> <FORMULA>
C14H19Cl3N2O6S

> <MOLECULAR_WEIGHT>
449.72

> <EXACT_MASS>
448.0029406

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
37.701357049896245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1R,2R)-3-[(2-aminoacetyl)oxy]-1-hydroxy-1-(4-methanesulfonylphenyl)propan-2-yl]-2,2-dichloroethanimidic acid hydrochloride

> <ALOGPS_LOGP>
0.34

> <JCHEM_LOGP>
-2.150373598810464

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.644600407361146

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2013094104794773

> <JCHEM_PKA_STRONGEST_BASIC>
7.08947417866342

> <JCHEM_POLAR_SURFACE_AREA>
139.27999999999997

> <JCHEM_REFRACTIVITY>
92.91249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1R,2R)-3-[(2-aminoacetyl)oxy]-1-hydroxy-1-(4-methanesulfonylphenyl)propan-2-yl]-2,2-dichloroethanimidic acid hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Thiamphenicol glycinate hydrochloride

> <CAS>
2611-61-2

$$$$