60059963
  -OEChem-05201301042D

 59 62  0     0  0  0  0  0  0999 V2000
    5.4641   -0.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2976   -1.5648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5920   -1.3354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6727   -1.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.8967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9619   -3.0534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920    0.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084    1.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084   -0.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5920    0.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3191    2.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0920   -0.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2976    2.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3191   -1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0920   -0.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6082    3.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9654    1.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6512   -2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5867    3.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9439    1.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2546    2.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1746    0.6087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4843    1.0072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2985    2.7716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7052    2.2393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5094   -0.6814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1997   -1.0799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.2067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6746   -0.2573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9843    0.1412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1942    3.7701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7728    1.0245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7793    4.1042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3580    1.3586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.3716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.3716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8613    2.8984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2120   -1.3354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5478   -3.5149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5686   -3.1813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 26  1  0  0  0  0
  2 17  2  0  0  0  0
  3 20  1  0  0  0  0
  3 52  1  0  0  0  0
  4 23  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6 23  1  0  0  0  0
  6 53  1  0  0  0  0
  6 54  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 16  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 20  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 19  2  0  0  0  0
 14 40  1  0  0  0  0
 15 18  2  0  0  0  0
 15 41  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 24  1  0  0  0  0
 21 45  1  0  0  0  0
 22 25  2  0  0  0  0
 22 46  1  0  0  0  0
 24 27  2  0  0  0  0
 24 47  1  0  0  0  0
 25 27  1  0  0  0  0
 25 48  1  0  0  0  0
 26 28  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 55  1  0  0  0  0
 30 32  2  0  0  0  0
 30 56  1  0  0  0  0
 31 33  2  0  0  0  0
 31 57  1  0  0  0  0
 32 33  1  0  0  0  0
 32 58  1  0  0  0  0
 33 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60059963

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
644

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgAQCAAADAzhngY8xrNMHgCoA7V3VACCiCA1IiAI2CG+bNgMNnrEtZuGeajmwBnI6Uec3fPegAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[3-benzyl-7-benzyloxy-2-(3-hydroxypropyl)indolizin-1-yl]-2-oxo-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-(3-hydroxypropyl)-7-phenylmethoxy-3-(phenylmethyl)-1-indolizinyl]-2-oxoacetamide

> <PUBCHEM_IUPAC_NAME>
2-[3-benzyl-2-(3-hydroxypropyl)-7-phenylmethoxyindolizin-1-yl]-2-oxoacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-oxidanylidene-2-[2-(3-oxidanylpropyl)-7-phenylmethoxy-3-(phenylmethyl)indolizin-1-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[7-benzoxy-3-benzyl-2-(3-hydroxypropyl)indolizin-1-yl]-2-keto-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H26N2O4/c28-27(32)26(31)25-22(12-7-15-30)23(16-19-8-3-1-4-9-19)29-14-13-21(17-24(25)29)33-18-20-10-5-2-6-11-20/h1-6,8-11,13-14,17,30H,7,12,15-16,18H2,(H2,28,32)

> <PUBCHEM_IUPAC_INCHIKEY>
YHAYVXCXDXUEPC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
442.189257

> <PUBCHEM_MOLECULAR_FORMULA>
C27H26N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
442.50634

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CC2=C(C(=C3N2C=CC(=C3)OCC4=CC=CC=C4)C(=O)C(=O)N)CCCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CC2=C(C(=C3N2C=CC(=C3)OCC4=CC=CC=C4)C(=O)C(=O)N)CCCO

> <PUBCHEM_CACTVS_TPSA>
94

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.189257

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
14  19  8
15  18  8
16  21  8
16  22  8
18  19  8
21  24  8
22  25  8
24  27  8
25  27  8
28  29  8
28  30  8
29  31  8
30  32  8
31  33  8
32  33  8
5  10  8
5  14  8
5  8  8
7  8  8
7  9  8
9  10  8

$$$$