68825938
  -OEChem-04242410592D

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    7.9641    0.3800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3535    2.1734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678   -2.9290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2532   -0.7767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2998    1.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8834    2.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2998    3.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3142   -2.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -3.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9426    0.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5854   -1.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9390   -2.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3834    3.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8961   -2.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2282   -3.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4924    4.0674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4875    1.0534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7878   -2.0633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4151   -3.7105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0614   -3.1724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8191   -2.9248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0846    1.8634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0846    3.4834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0734    4.0763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0734    1.2704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8599   -0.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5385   -3.2593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9465   -1.7859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7679   -2.1711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4208   -3.8052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 24  1  0  0  0  0
  2 14  2  0  0  0  0
  3 22  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
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 10 34  1  0  0  0  0
 11 20  2  0  0  0  0
 11 21  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
68825938

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
649

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgAQAAAADAzhngY+xrPMHACoA7V3VACCiCA3IiAI2CG+bNgMJvrE9buGOSjm1BnI6QeY2cOegAAAAgAAAAAAAAAEAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-[3-(dimethylamino)propoxy]phenyl]-2-oxo-2-(2-phenylindolizin-3-yl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-[3-(dimethylamino)propoxy]phenyl]-2-oxo-2-(2-phenyl-3-indolizinyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-[3-(dimethylamino)propoxy]phenyl]-2-oxo-2-(2-phenylindolizin-3-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
N-[3-[3-(dimethylamino)propoxy]phenyl]-2-oxo-2-(2-phenylindolizin-3-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-[3-(dimethylamino)propoxy]phenyl]-2-oxidanylidene-2-(2-phenylindolizin-3-yl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-[3-(dimethylamino)propoxy]phenyl]-2-keto-2-(2-phenylindolizin-3-yl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H27N3O3/c1-29(2)15-9-17-33-23-14-8-12-21(18-23)28-27(32)26(31)25-24(20-10-4-3-5-11-20)19-22-13-6-7-16-30(22)25/h3-8,10-14,16,18-19H,9,15,17H2,1-2H3,(H,28,32)

> <PUBCHEM_IUPAC_INCHIKEY>
WMRFFOWNLZUIDQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
441.20524173

> <PUBCHEM_MOLECULAR_FORMULA>
C27H27N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
441.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CCCOC1=CC=CC(=C1)NC(=O)C(=O)C2=C(C=C3N2C=CC=C3)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CCCOC1=CC=CC(=C1)NC(=O)C(=O)C2=C(C=C3N2C=CC=C3)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
63

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
441.20524173

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
11  20  8
11  21  8
12  18  8
13  19  8
18  19  8
20  25  8
21  26  8
23  29  8
23  31  8
24  29  8
24  32  8
25  30  8
26  30  8
31  33  8
32  33  8
4  12  8
4  7  8
4  9  8
7  8  8
8  10  8
9  10  8
9  13  8

$$$$