Mrv1909 06012021292D          

 26 26  0  0  1  0            999 V2000
   -1.9785    2.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785    1.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641    1.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641    2.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496    1.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496    2.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6930    1.0570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6930    0.2320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4075    1.4695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4075   -0.1804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785   -0.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4075   -1.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785   -1.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648    2.7070    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.1220   -1.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6930   -1.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8792    2.2945    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1648    3.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1220   -2.2429    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8364   -1.0054    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1220    1.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1220    0.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8364    1.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641   -1.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496   -1.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641   -2.2429    0.0000 C   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
 21 22  2  0  0  0  0
 23 21  1  0  0  0  0
 21  9  1  0  0  0  0
 24 25  2  0  0  0  0
 26 24  1  0  0  0  0
 24 13  1  0  0  0  0
M  CHG  2  14   1  17  -1
M  END
> <DATABASE_ID>
DBMET03160

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H16Cl2N2O7/c1-8(20)25-7-12(18-15(22)14(16)17)13(26-9(2)21)10-3-5-11(6-4-10)19(23)24/h3-6,12-14H,7H2,1-2H3,(H,18,22)/t12-,13-/m1/s1

> <INCHI_KEY>
RBAMFWWUJRFUPC-CHWSQXEVSA-N

> <FORMULA>
C15H16Cl2N2O7

> <MOLECULAR_WEIGHT>
407.2

> <EXACT_MASS>
406.0334563

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.014473423622580804

> <JCHEM_AVERAGE_POLARIZABILITY>
36.60301079783741

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R)-3-(acetyloxy)-2-(2,2-dichloroacetamido)-1-(4-nitrophenyl)propyl acetate

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
1.7609543086666668

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.833097062147143

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7067243546398085

> <JCHEM_POLAR_SURFACE_AREA>
124.83999999999997

> <JCHEM_REFRACTIVITY>
90.4995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-02 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>
DBMET03160

> <NAME>
Chloramphenicol 1,3-diacetate

$$$$