5959
  -OEChem-10051719153D

 32 32  0     1  0  0  0  0  0999 V2000
   -5.6487    1.8392    0.5707 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.1225   -0.7375   -0.7207 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6465    0.9864    1.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2419   -2.7009   -0.3042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5739    0.8392   -1.5011 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9774   -0.5362   -0.0210 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4962    1.2406   -1.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6655   -0.2485    0.3337 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1525    0.3025   -0.4580 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2974   -0.2614   -0.1484 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3259   -0.1677    1.0478 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1271   -0.0428    0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0827   -1.4926   -1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -0.9644    1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126    0.9908   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6981    0.3097   -0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3828   -0.8493    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8530    1.1061   -0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882    0.1858   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0290    0.2009    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1860    0.6296   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4648   -1.0347    1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800   -1.4876   -1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8072   -1.5032   -1.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695   -0.7328    1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7383   -1.7751    1.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8019    1.7242   -0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5825    0.9159    2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0832   -1.5844    1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1331    1.9267   -1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0910   -3.4334   -0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9533   -0.2982    1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  1  0  0  0  0
  3 28  1  0  0  0  0
  4 13  1  0  0  0  0
  4 31  1  0  0  0  0
  5 16  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 25  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  2  0  0  0  0
 15 27  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 20 32  1  0  0  0  0
M  CHG  2   6  -1   9   1
M  END
> <DATABASE_ID>
DB00446

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WIIZWVCIJKGZOK-RKDXNWHRSA-N/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1

> <INCHI_KEY>
WIIZWVCIJKGZOK-RKDXNWHRSA-N

> <FORMULA>
C11H12Cl2N2O5

> <MOLECULAR_WEIGHT>
323.129

> <EXACT_MASS>
322.012326918

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.019979292568870394

> <JCHEM_AVERAGE_POLARIZABILITY>
28.13100162611271

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
0.8787034880000002

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.5494428426382

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.690661370166266

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7948502347233966

> <JCHEM_POLAR_SURFACE_AREA>
112.69999999999999

> <JCHEM_REFRACTIVITY>
72.1965

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$