CL8
  Mrv0541 02241213302D          

 29 29  0  0  0  0            999 V2000
   18.6506   22.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0561   21.6477    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.4525   23.0206    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.4433   21.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0377   22.5630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6414   21.1901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4340   20.9613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.0285   21.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6322   20.1604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0377   19.5884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4248   19.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0193   20.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8119   20.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0101   19.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8027   19.2452    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   24.0009   18.4443    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   24.3972   19.8172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4156   18.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6230   19.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8212   21.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7935   21.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5954   21.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1899   22.5630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8027   22.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2083   21.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4156   21.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2175   22.6774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2938   21.5281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0712   20.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  1  0  0  0
  8 20  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
  9 29  1  6  0  0  0
 11 12  1  0  0  0  0
 11 19  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  CHG  2  15   1  16  -1
M  END
> <DATABASE_ID>
DB07565

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](COC(=O)CCC(O)=O)(NC(=O)C(Cl)Cl)[C@]([H])(O)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>
InChIKey=LIRCDOVJWUGTMW-ZWNOBZJWSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
37.33641467687502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
422.028370912

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H16Cl2N2O8

> <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_MASS>
423.202

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.698084876295729

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6750704531599223

> <JCHEM_PKA_STRONGEST_BASIC>
-3.403560356561022

> <JCHEM_POLAR_SURFACE_AREA>
158.75

> <JCHEM_REFRACTIVITY>
93.24549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07565

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CHLORAMPHENICOL SUCCINATE

$$$$