17548528
  -OEChem-05231314442D

 42 45  0     0  0  0  0  0  0999 V2000
    4.3211    0.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    1.8529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -0.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    0.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138   -0.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244    0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    2.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2136    1.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    3.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1921    1.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8349    3.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5028    2.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -3.6099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.8358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819   -2.2158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.5958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.0258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640    1.1576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427   -1.5880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0279   -1.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5311    0.2859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0210    0.7255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4424    3.4711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6062    1.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0276    3.8052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1095    2.5994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 26  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 27  1  0  0  0  0
 10 14  2  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17548528

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
459

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgAAAAAADAzBngQ+xrMMHACoA7R3RACCiCA3IiAI2CG+bNgMJvLEtbuGOSjkwBHI6Yea2fOeAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2-methylindolizin-3-yl)-(3-phenoxyphenyl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
(2-methyl-3-indolizinyl)-(3-phenoxyphenyl)methanone

> <PUBCHEM_IUPAC_NAME>
(2-methylindolizin-3-yl)-(3-phenoxyphenyl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2-methylindolizin-3-yl)-(3-phenoxyphenyl)methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2-methylindolizin-3-yl)-(3-phenoxyphenyl)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H17NO2/c1-16-14-18-9-5-6-13-23(18)21(16)22(24)17-8-7-12-20(15-17)25-19-10-3-2-4-11-19/h2-15H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
PENUKLVKGXAWBK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.1

> <PUBCHEM_EXACT_MASS>
327.125929

> <PUBCHEM_MOLECULAR_FORMULA>
C22H17NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
327.37588

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(N2C=CC=CC2=C1)C(=O)C3=CC(=CC=C3)OC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(N2C=CC=CC2=C1)C(=O)C3=CC(=CC=C3)OC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
30.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
327.125929

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  14  8
12  15  8
12  16  8
13  14  8
15  17  8
16  18  8
17  19  8
18  19  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
3  4  8
3  5  8
3  9  8
4  6  8
5  10  8
5  7  8
6  7  8
9  13  8

$$$$