Mrv1718009021823202D          

 37 37  0  0  0  0            999 V2000
    2.5006    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    3.2999    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2151    2.8874    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5006    3.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7862   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5006   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -3.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -3.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  8  1  0  0  0  0
  3  1  2  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  6 11  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
 11 10  1  1  0  0  0
 11 13  1  0  0  0  0
 13 12  1  6  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 16 15  1  0  0  0  0
 15 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 24 20  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 32 26  1  0  0  0  0
 29 22  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 33 30  1  0  0  0  0
 36 31  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 28 37  1  0  0  0  0
M  CHG  2   7  -1   8   1
M  END
> <DATABASE_ID>
DB14658

> <DATABASE_NAME>
drugbank

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

> <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>
5

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
61.70217291793503

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2-(2,2-dichloroacetamido)-3-hydroxy-3-(4-nitrophenyl)propyl hexadecanoate

> <ALOGPS_LOGP>
7.04

> <JCHEM_LOGP>
7.7997573903333315

> <ALOGPS_LOGS>
-6.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.564586381997806

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.065527902383586

> <JCHEM_PKA_STRONGEST_BASIC>
-3.420781613600121

> <JCHEM_POLAR_SURFACE_AREA>
118.77

> <JCHEM_REFRACTIVITY>
145.7879

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.51e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chloramphenicol palmitate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14658

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT001468

> <DRUG_GROUPS>
approved; vet_approved

> <GENERIC_NAME>
Chloramphenicol palmitate

> <SYNONYMS>
CAP-palmitate; Chloramphenicol monopalmitate; Chloramphenicol palmitate; Detreopal

> <PRODUCTS>
Chloramphenicol palmitate

> <INTERNATIONAL_BRANDS>
Quemicetina

$$$$