16666708
  -OEChem-02232018013D

 42 43  0     0  0  0  0  0  0999 V2000
    4.7915    3.0446    1.8009 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.7098    2.1804   -2.5265 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7118    1.3762    0.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -2.8765   -0.1702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5186   -2.3067   -1.9345 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4673   -4.7145    0.5040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5907    1.2261   -0.1098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3894    1.0234   -1.1115 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3762   -2.0653    0.1921 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5014    0.4337   -0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024   -0.9092   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8149   -0.7824    0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7557    0.7005    0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7738   -1.5075    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971    2.6792   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7590    1.4718   -0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5312   -1.8356   -0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0392   -1.3798    1.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8107    2.0535   -1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8912    1.3516    0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9617    2.5024   -0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0421    1.8005    1.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0774    2.3760    0.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5926   -2.4884    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7786   -3.3541    0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7887   -2.5895    0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5484    1.4209   -2.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3110    2.9175   -1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4222    3.1787    0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6861    3.0629    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9740   -2.4712    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9263   -1.1344    0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1811   -0.9959    2.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1051    0.9123    1.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3737   -1.6468    1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    2.9476   -1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1118    1.6926    2.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8282   -1.4348    0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3579   -2.6248    1.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6747   -3.0739    0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9894   -3.2776   -0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3011   -4.7894    1.4592 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 13  2  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  5 17  2  0  0  0  0
  6 25  1  0  0  0  0
  6 42  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 27  1  0  0  0  0
  9 17  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  2  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  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
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06061

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C(=O)C(C)=CC(C(=O)NOCCO)=C1NC1=CC=C(I)C=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C16H17FIN3O4/c1-9-7-11(15(23)20-25-6-5-22)14(21(2)16(9)24)19-13-4-3-10(18)8-12(13)17/h3-4,7-8,19,22H,5-6H2,1-2H3,(H,20,23)

> <INCHI_KEY>
RWEVIPRMPFNTLO-UHFFFAOYSA-N

> <FORMULA>
C16H17FIN3O4

> <MOLECULAR_WEIGHT>
461.232

> <EXACT_MASS>
461.02478

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.04875457735543642

> <JCHEM_AVERAGE_POLARIZABILITY>
38.19231964116166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-1,5-dimethyl-6-oxo-1,6-dihydropyridine-3-carboxamide

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
1.5908065763333334

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.235552836241443

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.290277333377041

> <JCHEM_PKA_STRONGEST_BASIC>
-2.776282389490838

> <JCHEM_POLAR_SURFACE_AREA>
90.9

> <JCHEM_REFRACTIVITY>
110.50760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-vinyl-phenol

> <JCHEM_VEBER_RULE>
0

$$$$