Mrv1572004221606152D          

 39 39  0  0  1  0            999 V2000
   -7.8592   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   12.7875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   12.3750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   15.2625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   15.2625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   13.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   14.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   13.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 21 16  2  0  0  0  0
 21 17  1  0  0  0  0
 22 18  2  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 15  1  0  0  0  0
 25 21  1  0  0  0  0
 25 23  1  0  0  0  0
 27 26  1  0  0  0  0
 28 26  1  0  0  0  0
 29 26  1  0  0  0  0
 23 30  1  6  0  0  0
 30 27  2  0  0  0  0
 31 22  1  0  0  0  0
 32 24  2  0  0  0  0
 25 33  1  6  0  0  0
 27 34  1  4  0  0  0
 35 31  2  0  0  0  0
 36 31  2  0  0  0  0
 37 20  1  0  0  0  0
 37 24  1  0  0  0  0
 23 38  1  6  0  0  0
 25 39  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM019930

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H42Cl2N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(32)37-20-23(30-27(34)26(28)29)25(33)21-16-18-22(19-17-21)31(35)36/h16-19,23,25-26,33H,2-15,20H2,1H3,(H,30,34)/t23-,25-/m1/s1

> <INCHI_KEY>
PXKHGMGELZGJQE-ILBGXUMGSA-N

> <FORMULA>
C27H42Cl2N2O6

> <MOLECULAR_WEIGHT>
561.54

> <EXACT_MASS>
560.2419925

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
61.74066453589612

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-dichloro-N-[(1R,2R)-3-(hexadecanoyloxy)-1-hydroxy-1-(4-nitrophenyl)propan-2-yl]ethanimidic acid

> <ALOGPS_LOGP>
7.41

> <JCHEM_LOGP>
8.22971971184744

> <ALOGPS_LOGS>
-6.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.635400686227875

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.2388508868876249

> <JCHEM_PKA_STRONGEST_BASIC>
2.2941765301863875

> <JCHEM_POLAR_SURFACE_AREA>
124.94000000000001

> <JCHEM_REFRACTIVITY>
147.3138

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2-dichloro-N-[(1R,2R)-3-(hexadecanoyloxy)-1-hydroxy-1-(4-nitrophenyl)propan-2-yl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Chloramphenicol palmitate

> <CAS>
530-43-8

$$$$