42642654
  -OEChem-10051722383D

 39 41  0     0  0  0  0  0  0999 V2000
   -4.5241   -3.1478   -1.5239 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0673   -2.1788    2.4860 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0095    2.8020   -0.1358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4962    1.5944    1.7706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6362    2.4618    0.7664 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9897   -0.3397    0.0219 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8758   -1.0479    0.8570 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9069   -1.4279   -0.3980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7378    2.2768   -0.4333 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6611   -0.0242    0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9004    0.5933   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834    1.2731    0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4816    1.9391   -0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2263    2.2665   -0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6691   -1.5407    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0584   -0.1037   -0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288   -1.5168    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    1.7247    0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2893   -2.0810    1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5706   -1.4203   -1.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915   -2.5484    0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7728   -1.8876   -1.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7333   -2.4516   -0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9741    2.1147   -0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3509    2.6700   -0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2905   -1.6381    1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1708    2.6902   -0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982    3.2981   -0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2085   -2.4622    0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933    0.2794   -1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1639   -0.9935   -1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3820    2.4235   -1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2262   -2.9840    1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9405   -1.8037   -2.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7504    2.2442   -1.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9414    1.0484   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1157    2.1679   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3846    3.7473   -0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5222    2.8267    0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  0  0  0  0
  4 18  2  0  0  0  0
  5 25  1  0  0  0  0
  5 39  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 26  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 31  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 24 25  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11982

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCCONC(=O)C1=C(NC2=C(F)C=C(I)C=C2)N2C=NC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14FIN4O3/c17-13-7-10(18)1-4-14(13)20-15-12(16(24)21-25-6-5-23)3-2-11-8-19-9-22(11)15/h1-4,7-9,20,23H,5-6H2,(H,21,24)

> <INCHI_KEY>
RFWVETIZUQEJEF-UHFFFAOYSA-N

> <FORMULA>
C16H14FIN4O3

> <MOLECULAR_WEIGHT>
456.216

> <EXACT_MASS>
456.00946

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
37.82177506998469

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)imidazo[1,5-a]pyridine-6-carboxamide

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
2.8475861369999995

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.266510555491994

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.053968871856265

> <JCHEM_PKA_STRONGEST_BASIC>
7.840751687257384

> <JCHEM_POLAR_SURFACE_AREA>
87.89

> <JCHEM_REFRACTIVITY>
99.27269999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)imidazo[1,5-a]pyridine-6-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$