11791963
  -OEChem-04242409552D

 51 54  0     0  0  0  0  0  0999 V2000
    5.1871   -3.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -3.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2418   -4.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5754   -2.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2361   -4.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4423   -3.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -3.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -1.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -1.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4441   -3.7568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6525   -4.3798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3717   -4.7934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9390   -2.1017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1140   -2.1898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2372   -4.7009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8528   -4.1447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0323   -3.2930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6935   -2.5356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    0.0812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0202   -1.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7105   -1.5249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648   -0.7568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9379    0.0901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0910   -0.1368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.1228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.5028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.2948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.6045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.3772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.3772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.9972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.9972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.8072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  2  0  0  0  0
 15 39  1  0  0  0  0
 16 19  2  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
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 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 47  1  0  0  0  0
 23 25  2  0  0  0  0
 23 48  1  0  0  0  0
 24 26  2  0  0  0  0
 24 49  1  0  0  0  0
 25 26  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11791963

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
467

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAeIAAAA8QAAAAAAAAFgB8AAAHgAAAAAADQzhngY+xrMMHACoA7R3RASCiCA3YiAI2CG/bNgOJvLEtbuHOSjkwBHY6Qe42eOeAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8-benzyloxy-2-ethyl-indolizin-3-yl)-cyclopentyl-methanone

> <PUBCHEM_IUPAC_CAS_NAME>
cyclopentyl-(2-ethyl-8-phenylmethoxy-3-indolizinyl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
cyclopentyl-(2-ethyl-8-phenylmethoxyindolizin-3-yl)methanone

> <PUBCHEM_IUPAC_NAME>
cyclopentyl-(2-ethyl-8-phenylmethoxyindolizin-3-yl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
cyclopentyl-(2-ethyl-8-phenylmethoxy-indolizin-3-yl)methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8-benzoxy-2-ethyl-indolizin-3-yl)-cyclopentyl-methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H25NO2/c1-2-18-15-20-21(26-16-17-9-4-3-5-10-17)13-8-14-24(20)22(18)23(25)19-11-6-7-12-19/h3-5,8-10,13-15,19H,2,6-7,11-12,16H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
XUCDOLZYBFVWHK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.3

> <PUBCHEM_EXACT_MASS>
347.188529040

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
347.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C(N2C=CC=C(C2=C1)OCC3=CC=CC=C3)C(=O)C4CCCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C(N2C=CC=C(C2=C1)OCC3=CC=CC=C3)C(=O)C4CCCC4

> <PUBCHEM_CACTVS_TPSA>
30.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
347.188529040

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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
11  13  8
12  13  8
12  16  8
15  18  8
16  19  8
18  19  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
3  10  8
3  12  8
3  15  8

$$$$