20632944
  -OEChem-04192423092D

 47 49  0     0  0  0  0  0  0999 V2000
    3.7320    1.0591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871   -3.4404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -2.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -2.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5013   -2.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -3.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4798   -2.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226   -4.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7905   -3.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0202   -1.5515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7105   -1.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    0.4532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356    0.5357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0453    0.1372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.1309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.7509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.6949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2479   -0.0749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    0.5451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087   -1.5687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7301   -4.3144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.6668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.9765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8939   -1.9028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3152   -4.6484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3972   -3.4427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    4.0591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.6791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    4.0591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 21  1  0  0  0  0
  2 14  2  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 25  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 17  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
 13 16  2  0  0  0  0
 13 32  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 38  1  0  0  0  0
 20 23  2  0  0  0  0
 20 39  1  0  0  0  0
 21 25  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  2  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20632944

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
488

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB8AAAHgAAAAAADAzhngY+zrMMHACoA7T3TAaCiCA3YiAI2CH/bNgPJvLEtb+HOSjkwBHa6Ye42eOeAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-(3-benzoyl-2-propyl-indolizin-8-yl)oxyacetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(3-benzoyl-2-propyl-8-indolizinyl)oxy]acetic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-(3-benzoyl-2-propylindolizin-8-yl)oxyacetate

> <PUBCHEM_IUPAC_NAME>
methyl 2-(3-benzoyl-2-propylindolizin-8-yl)oxyacetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-[3-(phenylcarbonyl)-2-propyl-indolizin-8-yl]oxyethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-benzoyl-2-propyl-indolizin-8-yl)oxyacetic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21NO4/c1-3-8-16-13-17-18(26-14-19(23)25-2)11-7-12-22(17)20(16)21(24)15-9-5-4-6-10-15/h4-7,9-13H,3,8,14H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
VTLAQVGKCHWSCD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
351.14705815

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
351.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1=C(N2C=CC=C(C2=C1)OCC(=O)OC)C(=O)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1=C(N2C=CC=C(C2=C1)OCC(=O)OC)C(=O)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
57

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
351.14705815

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
12  15  8
13  16  8
15  16  8
18  19  8
18  20  8
19  22  8
20  23  8
22  24  8
23  24  8
5  13  8
5  7  8
5  8  8
6  10  8
6  7  8
8  10  8
8  12  8

$$$$