4949
  -OEChem-10061700083D

 27 27  0     0  0  0  0  0  0999 V2000
   -3.4744   -3.0504   -0.3768 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3897    3.0924   -0.3183 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -0.0306    0.5499 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809    0.0370   -1.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4169    0.0376   -0.6708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6134   -0.0285    0.7706 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7648   -0.0532    1.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3757   -0.0233    0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0182    0.0062   -0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116   -0.0096    0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2918   -1.2043    0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589    1.1705    0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5154    0.0285   -0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432   -1.2749    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5079    1.2848    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2648    0.0177   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621    0.8093    1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9586   -0.9640    1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543    0.8198    0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4587   -0.9290    0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9134    0.9244   -1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9102   -0.8621   -1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7075   -2.0957    0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499    2.0410    0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4728    0.9459   -1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4784    0.0054   -0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4769   -0.8266   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09366

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCOC(=O)CN1C=C(I)C(=O)C(I)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H11I2NO3/c1-2-3-16-9(14)6-13-4-7(11)10(15)8(12)5-13/h4-5H,2-3,6H2,1H3

> <INCHI_KEY>
ROSXARVHJNYYDO-UHFFFAOYSA-N

> <FORMULA>
C10H11I2NO3

> <MOLECULAR_WEIGHT>
447.011

> <EXACT_MASS>
446.88283

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
31.19715888374548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propyl 2-(3,5-diiodo-4-oxo-1,4-dihydropyridin-1-yl)acetate

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
3.1313782060000004

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.171762314127285

> <JCHEM_POLAR_SURFACE_AREA>
46.61

> <JCHEM_REFRACTIVITY>
79.73540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propyliodone

> <JCHEM_VEBER_RULE>
0

$$$$