44187362
  -OEChem-05201910333D

 38 39  0     1  0  0  0  0  0999 V2000
    6.2198    0.4754   -0.6925 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.7994   -0.9103    2.0482 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7695   -3.0797    1.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6114   -4.3816   -0.1630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5662   -0.6381    0.7177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0828   -1.0319   -1.0216 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0486    0.5595    0.4598 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5244    3.8703    0.0816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5478   -3.3538   -0.3620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4075   -2.4203   -1.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2707    1.1779   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0551   -3.2188   -0.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9484    1.5280    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6988   -0.2438   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4359    0.5396    0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2203    2.1724   -0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6295    2.8760    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2879   -0.2069    1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    1.2675   -0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7998    3.4916   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6589   -0.2253    0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3260    1.2493   -1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1780    0.5029   -0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8620   -4.3899   -0.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2744   -2.6427   -2.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4657   -2.5636   -0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3757   -0.6200   -1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3754   -2.3531   -0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1383   -3.1505   -1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869   -0.2793    0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2601    1.9359   -0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3754    3.2281    0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7207   -3.1864    1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3125    1.8393   -1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5013    4.3048   -0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3045   -0.8138    1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7092    1.8198   -1.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5576   -4.2679   -0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 18  1  0  0  0  0
  3  9  1  0  0  0  0
  3 33  1  0  0  0  0
  4 12  1  0  0  0  0
  4 38  1  0  0  0  0
  5 14  2  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 27  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 30  1  0  0  0  0
  8 17  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  2  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14904

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC[C@@H](O)CNC(=O)C1=C(NC2=C(F)C=C(I)C=C2)C=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H15FIN3O3/c16-12-5-9(17)1-2-13(12)20-14-7-18-4-3-11(14)15(23)19-6-10(22)8-21/h1-5,7,10,20-22H,6,8H2,(H,19,23)/t10-/m0/s1

> <INCHI_KEY>
VIUAUNHCRHHYNE-JTQLQIEISA-N

> <FORMULA>
C15H15FIN3O3

> <MOLECULAR_WEIGHT>
431.206

> <EXACT_MASS>
431.01421

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
36.38877320034493

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2S)-2,3-dihydroxypropyl]-3-[(2-fluoro-4-iodophenyl)amino]pyridine-4-carboxamide

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
2.321024985

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.384773680680038

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.7622018075841

> <JCHEM_PKA_STRONGEST_BASIC>
3.7184356201084348

> <JCHEM_POLAR_SURFACE_AREA>
94.48

> <JCHEM_REFRACTIVITY>
92.19610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.86e-02 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

$$$$