7947157
  -OEChem-05042405552D

 51 54  0     0  0  0  0  0  0999 V2000
    8.9426   -4.7099    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3607   -4.6293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6499    1.5265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.2975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7717   -2.6298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7717   -1.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7179   -2.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015   -2.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7179   -1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056   -3.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056   -1.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0286   -3.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3015   -2.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0286   -0.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0396   -2.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0396   -1.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0071   -4.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3607    0.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3177   -5.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6749   -3.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6714    1.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0035    2.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2962   -5.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6534   -3.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9641   -4.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250    1.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3142    3.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3572    2.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    3.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678    3.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107    5.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056   -3.7498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056   -0.5098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3015   -2.7498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9215   -2.1298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3015   -1.5098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6352   -0.2467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5027   -2.9398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5027   -1.3198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7540    0.2419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9037   -5.5033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4823   -2.7576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888   -5.8373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0675   -3.0917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324    1.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9209    3.1430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7505    2.4748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8390    4.3487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000    5.0554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033    5.8373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7213    5.4406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 12  2  0  0  0  0
  3 21  2  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
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  8  9  1  0  0  0  0
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 26 28  1  0  0  0  0
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 27 46  1  0  0  0  0
 28 30  2  0  0  0  0
 28 47  1  0  0  0  0
 29 30  1  0  0  0  0
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 31 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7947157

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
664

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MQAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHwAAAAAADAzBng4+xrMMHACoA7R3RACCiCA3IiAI2CG+bNgMJvLEtbuEMShkwBHI6YeYzcDeoAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-[3-(4-fluorobenzoyl)-2-methyl-indolizin-1-yl]-1-(4-methoxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-[3-[(4-fluorophenyl)-oxomethyl]-2-methyl-1-indolizinyl]-1-(4-methoxyphenyl)-2-propen-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]-1-(4-methoxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
(E)-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]-1-(4-methoxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-[3-(4-fluorophenyl)carbonyl-2-methyl-indolizin-1-yl]-1-(4-methoxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-[3-(4-fluorobenzoyl)-2-methyl-indolizin-1-yl]-1-(4-methoxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H20FNO3/c1-17-22(14-15-24(29)18-8-12-21(31-2)13-9-18)23-5-3-4-16-28(23)25(17)26(30)19-6-10-20(27)11-7-19/h3-16H,1-2H3/b15-14+

> <PUBCHEM_IUPAC_INCHIKEY>
NDVGPFXWNJRODL-CCEZHUSRSA-N

> <PUBCHEM_XLOGP3_AA>
6.4

> <PUBCHEM_EXACT_MASS>
413.14272166

> <PUBCHEM_MOLECULAR_FORMULA>
C26H20FNO3

> <PUBCHEM_MOLECULAR_WEIGHT>
413.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(N2C=CC=CC2=C1C=CC(=O)C3=CC=C(C=C3)OC)C(=O)C4=CC=C(C=C4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(N2C=CC=CC2=C1/C=C/C(=O)C3=CC=C(C=C3)OC)C(=O)C4=CC=C(C=C4)F

> <PUBCHEM_CACTVS_TPSA>
47.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.14272166

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  15  8
11  16  8
15  16  8
17  19  8
17  20  8
19  23  8
20  24  8
22  26  8
22  27  8
23  25  8
24  25  8
26  28  8
27  29  8
28  30  8
29  30  8
5  10  8
5  6  8
5  7  8
6  11  8
6  9  8
7  8  8
8  9  8

$$$$