2472065
  -OEChem-05102404582D

 44 46  0     0  0  0  0  0  0999 V2000
    4.9836    3.6589    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227   -1.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    0.8385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567   -2.6615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227   -4.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080    2.0409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548   -4.1615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861    1.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080    1.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9771    0.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    2.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5293    2.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135    1.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    0.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    3.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    3.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567   -0.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    4.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    4.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227   -2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888   -2.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888   -3.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548   -2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2208   -2.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2208   -3.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8482   -0.1747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9441    2.0414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9900    2.9170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1144    2.9629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2487    1.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969    1.0055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    0.4537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    2.5574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1461   -0.5539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5446   -1.2441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467    5.1786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    4.0373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    5.3479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548   -1.5415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548   -4.7815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7577   -2.3515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7577   -3.9715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 15  2  0  0  0  0
  4 22  2  0  0  0  0
  5 24  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 24  1  0  0  0  0
  7 27  1  0  0  0  0
  7 42  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 26 27  2  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2472065

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
675

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OQAAAAAAAAAAAAAAAAAAAWAAAAAwQAAAAAAAAAABwAAAHwAQAAAADAzhng4yyJPMFACoA6X2XAKCgCAlAiAImKF4ZNgIJP7ItZWGMYhm4gHI6ce8UAMOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-[1-(2-fluorophenyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxo-ethyl] 2-oxo-1H-pyridine-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-oxo-1H-pyridine-3-carboxylic acid [2-[1-(2-fluorophenyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1<I>H</I>-pyridine-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[1-(2-fluorophenyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxidanylidene-ethyl] 2-oxidanylidene-1H-pyridine-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-keto-1H-pyridine-3-carboxylic acid [2-[1-(2-fluorophenyl)-2,5-dimethyl-pyrrol-3-yl]-2-keto-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H17FN2O4/c1-12-10-15(13(2)23(12)17-8-4-3-7-16(17)21)18(24)11-27-20(26)14-6-5-9-22-19(14)25/h3-10H,11H2,1-2H3,(H,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
DAHJOTRGUXMGFQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
368.11723519

> <PUBCHEM_MOLECULAR_FORMULA>
C20H17FN2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
368.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(N1C2=CC=CC=C2F)C)C(=O)COC(=O)C3=CC=CNC3=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(N1C2=CC=CC=C2F)C)C(=O)COC(=O)C3=CC=CNC3=O

> <PUBCHEM_CACTVS_TPSA>
77.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.11723519

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
10  11  8
12  16  8
12  17  8
16  19  8
17  20  8
19  21  8
20  21  8
23  24  8
23  25  8
25  26  8
26  27  8
6  8  8
6  9  8
7  24  8
7  27  8
8  10  8
9  11  8

$$$$