4HG
  Mrv0541 02241213122D          

 19 20  0  0  0  0            999 V2000
   -1.0203   -2.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7348   -1.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7348   -1.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058   -1.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058   -1.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -0.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203    0.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058    0.6371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087    0.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087   -0.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -0.6004    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.1231   -1.0129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1231    0.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5521    0.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665    0.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9810    0.6371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1231    1.4621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665   -0.6004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8376    0.2246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07112

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H9IN2O4/c13-8-3-1-2-6-7(8)4-14-10(11(6)18)12(19)15-5-9(16)17/h1-4,18H,5H2,(H,15,19)(H,16,17)

> <INCHI_KEY>
FUMNLXHPILGSLC-UHFFFAOYSA-N

> <FORMULA>
C12H9IN2O4

> <MOLECULAR_WEIGHT>
372.1153

> <EXACT_MASS>
371.960700206

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.2591184658715566

> <JCHEM_AVERAGE_POLARIZABILITY>
29.27733750102253

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(4-hydroxy-8-iodoisoquinolin-3-yl)formamido]acetic acid

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
1.5459340621532962

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.455852600142186

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8095464336517977

> <JCHEM_PKA_STRONGEST_BASIC>
1.8476234990049398

> <JCHEM_POLAR_SURFACE_AREA>
99.52000000000001

> <JCHEM_REFRACTIVITY>
75.38239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07112

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(4-HYDROXY-8-IODOISOQUINOLIN-3-YL)CARBONYL]GLYCINE

$$$$