5110569
  -OEChem-05102407212D

 45 48  0     0  0  0  0  0  0999 V2000
    8.2619   -1.4823    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -2.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -1.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    1.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    1.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    1.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    0.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619    1.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619    0.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619    1.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    1.6438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.0598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -1.1532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    1.6527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    2.2498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    2.2498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5956   -1.6333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    1.6527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8695    1.7264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1793    1.3278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519    2.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519   -0.2872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719    2.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719   -0.2872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3819    1.1158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 19  1  0  0  0  0
 15 32  1  0  0  0  0
 16 20  2  0  0  0  0
 16 33  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
 24 42  1  0  0  0  0
 25 27  2  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5110569

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
495

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MQAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHwAAAAAADAzhng4+xrMMHACoAzx3xACCiCA3IiAI2CG+bNgMJvLEtbuGOSjkwBHI6QeYyfCeoAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-benzyloxy-3-fluoro-phenyl)-8-methyl-indolizine-3-carbaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3-fluoro-4-phenylmethoxyphenyl)-8-methyl-3-indolizinecarboxaldehyde

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3-fluoro-4-phenylmethoxyphenyl)-8-methylindolizine-3-carbaldehyde

> <PUBCHEM_IUPAC_NAME>
2-(3-fluoro-4-phenylmethoxyphenyl)-8-methylindolizine-3-carbaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3-fluoranyl-4-phenylmethoxy-phenyl)-8-methyl-indolizine-3-carbaldehyde

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-benzoxy-3-fluoro-phenyl)-8-methyl-indolizine-3-carbaldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H18FNO2/c1-16-6-5-11-25-21(16)13-19(22(25)14-26)18-9-10-23(20(24)12-18)27-15-17-7-3-2-4-8-17/h2-14H,15H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
YVWBJFXHWRSIGE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
359.13215698

> <PUBCHEM_MOLECULAR_FORMULA>
C23H18FNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
359.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CN2C1=CC(=C2C=O)C3=CC(=C(C=C3)OCC4=CC=CC=C4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CN2C1=CC(=C2C=O)C3=CC(=C(C=C3)OCC4=CC=CC=C4)F

> <PUBCHEM_CACTVS_TPSA>
30.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
359.13215698

> <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  15  8
10  16  8
11  13  8
12  13  8
15  19  8
16  20  8
18  19  8
18  20  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
4  11  8
4  5  8
4  7  8
5  8  8
5  9  8
6  7  8
6  8  8
9  12  8

$$$$