Mrv1909 06012021172D          

 24 24  0  0  1  0            999 V2000
   -3.9619   -0.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2475   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2475    0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6764   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9619    0.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6764    0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5330   -0.8175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8185   -0.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5330   -1.6425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041   -0.8175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8185    0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041    0.8324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3909    0.8324    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3248   -0.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    0.4199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3909    1.6574    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.1054    0.4199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0393   -0.4050    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3248   -1.6425    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041    1.6574    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2791    1.6574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291    1.6574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041    2.4824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  7  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  6  0  0  0
  8 10  1  0  0  0  0
  8 11  1  1  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  2  0  0  0  0
 21 24  1  0  0  0  0
 21 13  1  0  0  0  0
M  CHG  2  14   1  17  -1
M  END
> <DATABASE_ID>
DBMET03152

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@H]([C@@H](COS(O)(=O)=O)NC(=O)C(Cl)Cl)C1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H12Cl2N2O8S/c12-10(13)11(17)14-8(5-23-24(20,21)22)9(16)6-1-3-7(4-2-6)15(18)19/h1-4,8-10,16H,5H2,(H,14,17)(H,20,21,22)/t8-,9-/m1/s1

> <INCHI_KEY>
KHDZJDMFHQNFSK-RKDXNWHRSA-N

> <FORMULA>
C11H12Cl2N2O8S

> <MOLECULAR_WEIGHT>
403.18

> <EXACT_MASS>
401.9691419

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0286345701216684

> <JCHEM_AVERAGE_POLARIZABILITY>
33.54030157604596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R)-2-(2,2-dichloroacetamido)-3-hydroxy-3-(4-nitrophenyl)propoxy]sulfonic acid

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
-1.2000379265433982

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.53049622834885

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.49898928540839

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4217944358667975

> <JCHEM_POLAR_SURFACE_AREA>
156.06999999999996

> <JCHEM_REFRACTIVITY>
82.18829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,12S,14R)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-6(17),7,9,15-tetraen-14-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03152

> <NAME>
Chloramphenicol Sulfate

$$$$