2722
  -OEChem-10051719323D

 18 19  0     0  0  0  0  0  0999 V2000
    0.1120   -3.3227   -0.0008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6847    0.4252   -0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152    2.3529   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2399    1.7282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069   -0.6219    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285    0.7369    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0307    1.0383    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2713   -1.6309    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749   -0.9260    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033    0.0355    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6234   -1.3009    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0163    0.0932   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4432   -1.9479    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3806   -2.0820    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -0.1233   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2395    2.2302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3874    2.3887   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01243

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=C(Cl)C=C(Cl)C2=C1N=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C9H5Cl2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H

> <INCHI_KEY>
WDFKMLRRRCGAKS-UHFFFAOYSA-N

> <FORMULA>
C9H5Cl2NO

> <MOLECULAR_WEIGHT>
214.048

> <EXACT_MASS>
212.974819201

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.5295297497585052

> <JCHEM_AVERAGE_POLARIZABILITY>
19.322074782592903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dichloroquinolin-8-ol

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
3.035424502333333

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.954170972705197

> <JCHEM_PKA_STRONGEST_BASIC>
3.3963142832284556

> <JCHEM_POLAR_SURFACE_AREA>
33.120000000000005

> <JCHEM_REFRACTIVITY>
51.56980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$