67106296
  -OEChem-05112412432D

 61 64  0     0  0  0  0  0  0999 V2000
    8.6319    2.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0071    1.7430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6249   -2.3910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3965    3.5363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820   -0.6961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2962    0.5862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9355   -3.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -2.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3428    3.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9264    4.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3965    4.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2677   -4.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785   -2.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2927   -1.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3428    4.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9264    4.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5305    3.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6534    2.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5305    5.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2712   -1.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5783   -5.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6284   -0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6645    3.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6645    4.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9390   -1.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9856    1.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4264    4.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4264    3.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6499    0.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4264    4.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4264    3.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9264    4.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181   -3.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4824   -3.0495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8776   -1.6095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -1.8571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8851   -3.5979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208   -4.3778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7472   -3.5043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5049   -3.2567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5354    5.4304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5305    2.4163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5305    5.6563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4638   -2.4422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -5.2289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7710   -5.6256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1677   -4.8437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279   -2.1162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933   -2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721   -3.3295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1275    3.2263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1275    4.8463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5457   -1.2364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1164    5.4393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1164    2.6334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4573    0.6375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9029    0.4584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7364    5.4393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7364    2.6334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5464    4.0363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 27  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  5 14  2  0  0  0  0
  5 30  1  0  0  0  0
  6 23  1  0  0  0  0
  6 27  1  0  0  0  0
  6 58  1  0  0  0  0
  7 12  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 13  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 19  1  0  0  0  0
 12 21  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 22  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 20  1  0  0  0  0
 15 42  1  0  0  0  0
 16 28  2  0  0  0  0
 16 29  1  0  0  0  0
 17 24  2  0  0  0  0
 17 43  1  0  0  0  0
 18 27  1  0  0  0  0
 19 25  2  0  0  0  0
 19 44  1  0  0  0  0
 20 26  2  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 26  1  0  0  0  0
 23 30  2  0  0  0  0
 24 25  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 28 31  1  0  0  0  0
 28 55  1  0  0  0  0
 29 32  2  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
 31 33  2  0  0  0  0
 31 59  1  0  0  0  0
 32 33  1  0  0  0  0
 32 60  1  0  0  0  0
 33 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67106296

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
644

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgB/AAAHgAQAAAADAzBngQ/8LPMGACoA7d3dACCgCk3EiAJ2CG4dNiIYPrA3bGUIQholALIyScYicCegAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[6-(dipropylamino)-3-pyridyl]-2-oxo-2-(2-phenylindolizin-3-yl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[6-(dipropylamino)-3-pyridinyl]-2-oxo-2-(2-phenyl-3-indolizinyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[6-(dipropylamino)pyridin-3-yl]-2-oxo-2-(2-phenylindolizin-3-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
N-[6-(dipropylamino)pyridin-3-yl]-2-oxo-2-(2-phenylindolizin-3-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[6-(dipropylamino)pyridin-3-yl]-2-oxidanylidene-2-(2-phenylindolizin-3-yl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[6-(dipropylamino)-3-pyridyl]-2-keto-2-(2-phenylindolizin-3-yl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H28N4O2/c1-3-15-30(16-4-2)24-14-13-21(19-28-24)29-27(33)26(32)25-23(20-10-6-5-7-11-20)18-22-12-8-9-17-31(22)25/h5-14,17-19H,3-4,15-16H2,1-2H3,(H,29,33)

> <PUBCHEM_IUPAC_INCHIKEY>
QBNCRHNZZSNXTG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.3

> <PUBCHEM_EXACT_MASS>
440.22122615

> <PUBCHEM_MOLECULAR_FORMULA>
C27H28N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
440.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN(CCC)C1=NC=C(C=C1)NC(=O)C(=O)C2=C(C=C3N2C=CC=C3)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN(CCC)C1=NC=C(C=C1)NC(=O)C(=O)C2=C(C=C3N2C=CC=C3)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
66.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
440.22122615

> <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>
10  15  8
11  15  8
11  19  8
14  20  8
16  28  8
16  29  8
17  24  8
19  25  8
20  26  8
23  26  8
23  30  8
24  25  8
28  31  8
29  32  8
31  33  8
32  33  8
4  11  8
4  17  8
4  9  8
5  14  8
5  30  8
9  10  8

$$$$