56960912
  -OEChem-05201910263D

 31 33  0     0  0  0  0  0  0999 V2000
   -1.1051   -2.4066   -1.1616 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5367    0.2361   -0.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8267    1.4650    0.4131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0804   -0.4379   -0.8040 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0227    0.4198   -0.5108 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2811   -0.1765    0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0004   -0.2933    0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1471   -0.0729    0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3638    0.3638   -0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125   -0.8418    1.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1948   -0.8977    1.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -0.3324    0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8691   -1.0298   -0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050    1.0217    0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1648    0.9642   -1.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9066    0.2027   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1794    0.2763   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2487   -0.8920   -0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1846    1.1597    0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5592    0.9254   -1.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3453    0.3461   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1872   -1.3096    2.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404   -1.4159    2.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8865   -0.8415    1.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587    1.7780    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031    1.4789   -2.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8088   -1.6402   -1.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6565    2.0271    1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1521    1.4052   -2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7925   -0.2547    0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7973    1.5523    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 17  1  0  0  0  0
  2 30  1  0  0  0  0
  3 21  1  0  0  0  0
  3 31  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 17  2  0  0  0  0
 12 24  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 14 25  1  0  0  0  0
 15 20  2  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14775

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=CC(Cl)=C(C=C1)C1=NC2=CC=C(O)C=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H10ClNO3/c17-13-8-10(16(20)21)1-4-12(13)15-5-2-9-7-11(19)3-6-14(9)18-15/h1-8,19H,(H,20,21)

> <INCHI_KEY>
BXSZILNGNMDGSL-UHFFFAOYSA-N

> <FORMULA>
C16H10ClNO3

> <MOLECULAR_WEIGHT>
299.71

> <EXACT_MASS>
299.0349209

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
29.960921985758922

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-chloro-4-(6-hydroxyquinolin-2-yl)benzoic acid

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
3.8255366019896715

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.686651834182689

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8595204244280783

> <JCHEM_PKA_STRONGEST_BASIC>
2.8030488130205944

> <JCHEM_POLAR_SURFACE_AREA>
70.42

> <JCHEM_REFRACTIVITY>
78.78540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$