BRS
  Mrv0541 02241213272D          

 23 24  0  0  0  0            999 V2000
   -0.8753    1.9460    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8753    2.7710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5898    1.5335    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9826    1.9460    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6971    1.5335    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9826    2.7710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536    1.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2681    1.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2681    0.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536    0.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1608    0.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1608    1.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8753    0.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8753   -0.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1608   -0.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1608   -1.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8753   -2.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5898   -1.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5898   -0.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3042   -2.1790    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5536   -0.5290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2681   -0.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0480   -0.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  1  0  0  0
M  CHG  4   1   1   3  -1   4   1   5  -1
M  END
> <DATABASE_ID>
DB07490

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(C1=CC=C(Cl)C=C1)C1=CC(=CC(=C1O)[N+]([O-])=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H11ClN2O5/c1-8(9-2-4-10(15)5-3-9)12-6-11(16(19)20)7-13(14(12)18)17(21)22/h2-8,18H,1H3/t8-/m1/s1

> <INCHI_KEY>
MOZUMFSUQQHSCO-MRVPVSSYSA-N

> <FORMULA>
C14H11ClN2O5

> <MOLECULAR_WEIGHT>
322.701

> <EXACT_MASS>
322.035649179

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9920562437135368

> <JCHEM_AVERAGE_POLARIZABILITY>
29.614556973589423

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1R)-1-(4-chlorophenyl)ethyl]-4,6-dinitrophenol

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
4.532506672666667

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9034896168093765

> <JCHEM_PKA_STRONGEST_BASIC>
-7.678771083182637

> <JCHEM_POLAR_SURFACE_AREA>
106.51

> <JCHEM_REFRACTIVITY>
79.77049999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07490

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[1-(4-CHLORO-PHENYL)-ETHYL]-4,6-DINITRO-PHENOL

$$$$