4949
  -OEChem-05102419402D

 27 27  0     0  0  0  0  0  0999 V2000
    2.8660    2.7500    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.2869    0.0000 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
> <PUBCHEM_COMPOUND_CID>
4949

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
341

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAwAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAgAAAACATjgAYCCAMABACIAIDWSAAAAAAgAAAAAACIAEgCAAAAACADAAAAAAAQAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
propyl 2-(3,5-diiodo-4-oxo-1-pyridyl)acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3,5-diiodo-4-oxo-1-pyridinyl)acetic acid propyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
propyl 2-(3,5-diiodo-4-oxopyridin-1-yl)acetate

> <PUBCHEM_IUPAC_NAME>
propyl 2-(3,5-diiodo-4-oxopyridin-1-yl)acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
propyl 2-[3,5-bis(iodanyl)-4-oxidanylidene-pyridin-1-yl]ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3,5-diiodo-4-keto-1-pyridyl)acetic acid propyl ester

> <PUBCHEM_IUPAC_INCHI>
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

> <PUBCHEM_IUPAC_INCHIKEY>
ROSXARVHJNYYDO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
446.88284

> <PUBCHEM_MOLECULAR_FORMULA>
C10H11I2NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
447.01

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

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

> <PUBCHEM_CACTVS_TPSA>
46.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
446.88284

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  8
12  15  8
14  16  8
15  16  8
6  11  8
6  12  8

$$$$