1779
  -OEChem-11061917413D

 21 22  0     0  0  0  0  0  0999 V2000
    2.5941    2.6493   -0.0042 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9230   -2.5126   -0.0019 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981    2.8575    0.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4334   -1.9655    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3692    0.1212   -0.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0193   -1.1053    0.0025 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321   -0.7383    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6872    0.6237    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3915    1.6488    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0087   -0.1590    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3441   -1.7031    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0291    1.0128   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003    1.1645    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854   -1.3154    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    0.0378   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007   -0.6166   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2732   -2.0843    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812   -2.7589    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883    1.9084   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0762    0.3249   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3510   -2.3123   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  2  0  0  0  0
  4 16  1  0  0  0  0
  4 21  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01931

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=CC(O)=C2C(Cl)=CC(Cl)=CC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H5Cl2NO3/c11-4-1-5(12)9-6(2-4)13-7(10(15)16)3-8(9)14/h1-3H,(H,13,14)(H,15,16)

> <INCHI_KEY>
BGKFPRIGXAVYNX-UHFFFAOYSA-N

> <FORMULA>
C10H5Cl2NO3

> <MOLECULAR_WEIGHT>
258.058

> <EXACT_MASS>
256.964648445

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
22.69085400247001

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dichloro-4-hydroxyquinoline-2-carboxylic acid

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
3.0788577359999993

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.725066467626036

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6920698907602123

> <JCHEM_PKA_STRONGEST_BASIC>
0.3797210076868319

> <JCHEM_POLAR_SURFACE_AREA>
70.42

> <JCHEM_REFRACTIVITY>
58.454

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5S)-2-{4-amino-3H,4H,5H-pyrrolo[3,2-d]pyrimidin-7-yl}-5-[(methylsulfanyl)methyl]pyrrolidine-3,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$