10694648
  -OEChem-04242422152D

 61 65  0     0  0  0  0  0  0999 V2000
    3.7320    2.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871   -1.9956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -1.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -1.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -2.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4763   -3.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    1.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5013   -0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226   -2.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7870   -4.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4798   -0.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7905   -1.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7654   -4.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1191   -4.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0761   -5.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4298   -5.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4083   -6.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    1.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0202   -0.1067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7105    0.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.3139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.3061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0937   -2.6645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9294   -3.4444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9379    1.9069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0910    1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087   -0.1239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3152   -3.2036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    3.1116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    2.4213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8939   -0.4580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3972   -1.9978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1795   -3.8476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5124   -4.7193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6828   -5.3875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0157   -6.2592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.1939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.1939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6009   -6.5932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.8139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    5.8139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.6239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 35  1  0  0  0  0
  8 17  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 11 18  2  0  0  0  0
 12 15  2  0  0  0  0
 12 38  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 22  1  0  0  0  0
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 19 23  1  0  0  0  0
 19 47  1  0  0  0  0
 20 25  2  0  0  0  0
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 21 24  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  2  0  0  0  0
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 25 52  1  0  0  0  0
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 27 31  2  0  0  0  0
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 28 31  1  0  0  0  0
 28 55  1  0  0  0  0
 29 32  1  0  0  0  0
 29 56  1  0  0  0  0
 30 33  2  0  0  0  0
 30 57  1  0  0  0  0
 31 58  1  0  0  0  0
 32 34  2  0  0  0  0
 32 59  1  0  0  0  0
 33 34  1  0  0  0  0
 33 60  1  0  0  0  0
 34 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10694648

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
637

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAFgB9AAAHgAAAAAADAzhngY+xrMMHACoA7R3RASCiCA3YiAI2CG/bNgOJvLEtbuHOSjkwBHY6Ye42eOegAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(2-ethyl-8-phenylmethoxy-3-indolizinyl)-[2-(phenylmethyl)phenyl]methanone

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2-ethyl-8-phenylmethoxy-indolizin-3-yl)-[2-(phenylmethyl)phenyl]methanone

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H27NO2/c1-2-25-21-28-29(34-22-24-14-7-4-8-15-24)18-11-19-32(28)30(25)31(33)27-17-10-9-16-26(27)20-23-12-5-3-6-13-23/h3-19,21H,2,20,22H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
MOLCGWXTTGQCPK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
8.4

> <PUBCHEM_EXACT_MASS>
445.204179104

> <PUBCHEM_MOLECULAR_FORMULA>
C31H27NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
445.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C(N2C=CC=C(C2=C1)OCC3=CC=CC=C3)C(=O)C4=CC=CC=C4CC5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C(N2C=CC=C(C2=C1)OCC3=CC=CC=C3)C(=O)C4=CC=CC=C4CC5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
30.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
445.204179104

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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
11  13  8
11  18  8
12  15  8
13  19  8
14  15  8
18  22  8
19  23  8
20  25  8
20  26  8
22  23  8
24  29  8
24  30  8
25  27  8
26  28  8
27  31  8
28  31  8
29  32  8
3  12  8
3  4  8
3  6  8
30  33  8
32  34  8
33  34  8
4  5  8
5  7  8
6  10  8
6  7  8

$$$$