70345998
  -OEChem-05012417242D

 51 54  0     0  0  0  0  0  0999 V2000
    3.7320    1.6565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5013   -1.5607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -2.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -3.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4763   -3.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226   -3.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7870   -4.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4333   -4.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7654   -5.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    1.0506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411   -2.1861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344   -2.7184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0202   -0.9541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7105   -0.5555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.4665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.1535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648    0.2125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9379    1.0595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0910    0.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    2.2642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.5739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8696   -3.8719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367   -3.0002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.3465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.3465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3729   -5.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0400   -4.5401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9581   -5.7458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.9665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.9665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.7765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 29  1  0  0  0  0
  8 13  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 15  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  2  0  0  0  0
 11 14  2  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 42  1  0  0  0  0
 20 24  2  0  0  0  0
 20 43  1  0  0  0  0
 21 26  1  0  0  0  0
 21 44  1  0  0  0  0
 22 27  2  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 28  2  0  0  0  0
 26 49  1  0  0  0  0
 27 28  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70345998

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
495

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgAAAAAADAzhngY+xrMMHACoA7R3RASCiCA1YiAI2CE/bNgOJvrEtZuHOSjkwBHY6Ye42OOOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(8-benzyloxy-2-ethyl-indolizin-3-yl)-1-phenyl-ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-ethyl-8-phenylmethoxy-3-indolizinyl)-1-phenylethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-ethyl-8-phenylmethoxyindolizin-3-yl)-1-phenylethanone

> <PUBCHEM_IUPAC_NAME>
2-(2-ethyl-8-phenylmethoxyindolizin-3-yl)-1-phenylethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-ethyl-8-phenylmethoxy-indolizin-3-yl)-1-phenyl-ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(8-benzoxy-2-ethyl-indolizin-3-yl)-1-phenyl-ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H23NO2/c1-2-20-16-23-25(28-18-19-10-5-3-6-11-19)14-9-15-26(23)22(20)17-24(27)21-12-7-4-8-13-21/h3-16H,2,17-18H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
QJQVEPKWESNKJD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.1

> <PUBCHEM_EXACT_MASS>
369.172878976

> <PUBCHEM_MOLECULAR_FORMULA>
C25H23NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
369.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C(N2C=CC=C(C2=C1)OCC3=CC=CC=C3)CC(=O)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C(N2C=CC=C(C2=C1)OCC3=CC=CC=C3)CC(=O)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
30.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
369.172878976

> <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  12  8
11  14  8
12  14  8
16  19  8
16  20  8
18  21  8
18  22  8
19  23  8
20  24  8
21  26  8
22  27  8
23  25  8
24  25  8
26  28  8
27  28  8
3  11  8
3  4  8
3  6  8
4  5  8
5  7  8
6  10  8
6  7  8

$$$$