5104459
  -OEChem-04262400592D

 48 51  0     0  0  0  0  0  0999 V2000
    9.9939   -1.3483    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939    0.3838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0531   -2.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    0.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -0.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    0.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939   -0.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939    1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210   -1.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939    0.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939   -0.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939    1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4939    1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4939    1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9939    2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9939    0.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9939    2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9939    0.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4939    1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029    1.7778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.1938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.0912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.0912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1839   -1.0192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1839    1.7867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3277   -1.4994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.4207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.6532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039    1.7867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6016    1.8604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9113    1.4618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6839    2.6527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6839   -0.1532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3039    2.6527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3039   -0.1532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1139    1.2498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 19  1  0  0  0  0
  2 22  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  9  1  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  2  0  0  0  0
  9 30  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 20  1  0  0  0  0
 15 35  1  0  0  0  0
 16 21  2  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 44  1  0  0  0  0
 25 27  2  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5104459

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
509

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MQAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHwAAAAAADAzhng4+xrMMHACoAzx3xACCiCA3IiAI2CG+bNgMJvLEtbuGOSjkwBHI6QeYyfCeoAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-benzyloxy-3-fluoro-phenyl)-6-ethyl-indolizine-3-carbaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
6-ethyl-2-(3-fluoro-4-phenylmethoxyphenyl)-3-indolizinecarboxaldehyde

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-ethyl-2-(3-fluoro-4-phenylmethoxyphenyl)indolizine-3-carbaldehyde

> <PUBCHEM_IUPAC_NAME>
6-ethyl-2-(3-fluoro-4-phenylmethoxyphenyl)indolizine-3-carbaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-ethyl-2-(3-fluoranyl-4-phenylmethoxy-phenyl)indolizine-3-carbaldehyde

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-benzoxy-3-fluoro-phenyl)-6-ethyl-indolizine-3-carbaldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H20FNO2/c1-2-17-8-10-20-13-21(23(15-27)26(20)14-17)19-9-11-24(22(25)12-19)28-16-18-6-4-3-5-7-18/h3-15H,2,16H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
COTQXRDOZGTNGU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.3

> <PUBCHEM_EXACT_MASS>
373.14780704

> <PUBCHEM_MOLECULAR_FORMULA>
C24H20FNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
373.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CN2C(=CC(=C2C=O)C3=CC(=C(C=C3)OCC4=CC=CC=C4)F)C=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CN2C(=CC(=C2C=O)C3=CC(=C(C=C3)OCC4=CC=CC=C4)F)C=C1

> <PUBCHEM_CACTVS_TPSA>
30.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
373.14780704

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  13  8
11  15  8
11  16  8
12  13  8
15  20  8
16  21  8
19  20  8
19  21  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
4  5  8
4  7  8
4  9  8
5  12  8
5  8  8
6  7  8
6  8  8
9  10  8

$$$$