UN9
  Mrv0541 02241214152D          

 19 20  0  0  0  0            999 V2000
   -3.9282    0.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137   -0.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137   -0.9285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992    0.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847   -0.1035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703    0.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703    1.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558   -0.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558   -0.9285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587   -1.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587   -2.1660    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0731   -0.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587    0.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587    1.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731   -0.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876    0.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5021   -0.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5021   -0.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876   -1.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08687

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CNC(=O)C1=C(O)C2=CC=CC=C2C(Cl)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)

> <INCHI_KEY>
InChIKey=OUQVKRKGTAUJQA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
25.9296280670641

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
280.025084493

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H9ClN2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1-chloro-4-hydroxyisoquinolin-3-yl)formamido]acetic acid

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
1.853856671333333

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MASS>
280.664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.215945840716139

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.178141466500242

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1231903600448128

> <JCHEM_POLAR_SURFACE_AREA>
99.52000000000001

> <JCHEM_REFRACTIVITY>
67.88600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1-chloro-4-hydroxyisoquinolin-3-yl)formamido]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08687

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL]GLYCINE

$$$$