54687473
  -OEChem-10261720063D

 36 38  0     0  0  0  0  0  0999 V2000
    2.3797   -3.4071    0.5735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2925   -1.7242    0.7995 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3520    2.9351   -0.0590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5919    1.4051    1.5512 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475    1.7805   -0.3022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9225   -0.0757   -0.2500 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0497    0.5374   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3533   -0.6276    0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2593    0.6202    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147   -0.5538    0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9856    1.8780   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4239    0.4505   -0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482   -1.8515    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0805    2.9902   -0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1919    0.7023    0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0971   -0.7698   -0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4093   -1.9214   -0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292   -0.2363   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1314    0.4327    0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122   -1.0637   -1.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5170    0.2743    0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2975   -1.2221   -1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0999   -0.5532   -0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0057    1.3237   -0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    3.8687   -0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795    3.1698    0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4910    2.8741   -1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1575   -0.8167   -0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9543   -2.8617   -0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4165   -0.5924   -0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6371   -1.5474    1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7529    1.0889    1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2984   -1.5909   -1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1429    0.7946    1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7516   -1.8663   -2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1786   -0.6766   -0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 31  1  0  0  0  0
  3 11  2  0  0  0  0
  4 15  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  2  0  0  0  0
 20 33  1  0  0  0  0
 21 23  2  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01685

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]OC1=C(C(=O)NC2=C([H])C([H])=C([H])C([H])=C2[H])C(=O)N(C2=C1C(Cl)=C([H])C([H])=C2[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H13ClN2O3/c1-20-12-9-5-8-11(18)13(12)15(21)14(17(20)23)16(22)19-10-6-3-2-4-7-10/h2-9,21H,1H3,(H,19,22)

> <INCHI_KEY>
BZKCTVZVKAXVFH-UHFFFAOYSA-N

> <FORMULA>
C17H13ClN2O3

> <MOLECULAR_WEIGHT>
328.75

> <EXACT_MASS>
328.06147

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
32.92761762168142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-4-hydroxy-1-methyl-2-oxo-N-phenyl-1,2-dihydroquinoline-3-carboxamide

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.333251173666667

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.279459330929232

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.920527691176976

> <JCHEM_PKA_STRONGEST_BASIC>
-2.85708109276759

> <JCHEM_POLAR_SURFACE_AREA>
69.64

> <JCHEM_REFRACTIVITY>
89.44380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-4-hydroxy-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$