Mrv1718011041807182D          

 27 27  0  0  0  0            999 V2000
   -3.2327   -0.3044    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7443    0.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293    1.3675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478    0.9422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5225    0.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4692    1.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623    1.3385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9576    0.0772    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2618   -1.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065   -1.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2473   -1.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0921    0.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782    0.1401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720    0.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9576   -1.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0872   -0.2755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2810   -2.2228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3961   -1.5367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7976   -0.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225    0.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8025    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0921    0.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8362   -1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1941    1.0002    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    2.2228    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623    2.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7 12  1  0  0  0  0
  8  1  1  0  0  0  0
  9 23  1  0  0  0  0
 10 16  1  0  0  0  0
 11  1  2  0  0  0  0
 12 22  2  0  0  0  0
 13  2  2  0  0  0  0
  4 14  1  6  0  0  0
 15  9  1  0  0  0  0
 16 14  1  0  0  0  0
 17  9  2  0  0  0  0
 18 10  2  0  0  0  0
 19  5  2  0  0  0  0
 20  5  1  0  0  0  0
 21 20  2  0  0  0  0
 22 19  1  0  0  0  0
 23 24  1  0  0  0  0
 24 10  1  0  0  0  0
 25  6  1  0  0  0  0
 26  6  1  0  0  0  0
  7 27  1  1  0  0  0
 12 21  1  0  0  0  0
M  CHG  2   1   1   8  -1
M  END
> <DATABASE_ID>
DB07565

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H16Cl2N2O8/c16-14(17)15(24)18-10(7-27-12(22)6-5-11(20)21)13(23)8-1-3-9(4-2-8)19(25)26/h1-4,10,13-14,23H,5-7H2,(H,18,24)(H,20,21)/t10-,13-/m1/s1

> <INCHI_KEY>
LIRCDOVJWUGTMW-ZWNOBZJWSA-N

> <FORMULA>
C15H16Cl2N2O8

> <MOLECULAR_WEIGHT>
423.202

> <EXACT_MASS>
422.028370912

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
37.74159066911349

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
1.1446916453333338

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.872170990423275

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.646391221962107

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4207816143518306

> <JCHEM_POLAR_SURFACE_AREA>
156.07

> <JCHEM_REFRACTIVITY>
92.24130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chloramphenicol succinate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07565

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Chloramphenicol succinate

> <SYNONYMS>
Chloramphenicol hemisuccinate

> <PRODUCTS>
Chloramphenicol Sodium Succinate; Chloromycetin Sodium Succinate; Chloromycetin Succinate Injection

> <SALTS>
Chloramphenicol sodium succinate

$$$$