60203
  -OEChem-10051722563D

 22 22  0     0  0  0  0  0  0999 V2000
    0.8518    2.6844    0.2381 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076   -0.5400    0.2188 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0697    0.8296    1.4566 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2676   -1.5171   -0.2049 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9138    1.0587   -1.4570 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0523    2.0557    0.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4343   -2.6637   -0.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4080   -1.2776   -0.0370 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9112   -0.0247    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448    0.9624    0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1359    1.1167    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8000   -0.3106    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9379   -1.3882    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4017    0.0602   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992    2.6682   -0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4836   -3.7141   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1233    3.5264   -0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1004    1.9722   -1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6534    3.0250   -1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1816   -3.7513    0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900   -3.6161   -1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0322   -4.6598   -0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12987

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(Cl)C(OC)=C(Cl)C(=N1)C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C8H6Cl5NO2/c1-15-5-3(9)6(8(11,12)13)14-7(16-2)4(5)10/h1-2H3

> <INCHI_KEY>
DZVPGIORVGSQMC-UHFFFAOYSA-N

> <FORMULA>
C8H6Cl5NO2

> <MOLECULAR_WEIGHT>
325.39

> <EXACT_MASS>
322.8841169

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
26.524500254242298

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dichloro-2,4-dimethoxy-6-(trichloromethyl)pyridine

> <ALOGPS_LOGP>
4.75

> <JCHEM_LOGP>
4.126536334666666

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9204505207085422

> <JCHEM_POLAR_SURFACE_AREA>
31.35

> <JCHEM_REFRACTIVITY>
66.85669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
penclomedine

> <JCHEM_VEBER_RULE>
1

$$$$