9330
  -OEChem-05112402012D

 49 50  0     0  0  0  0  0  0999 V2000
    4.8100   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3100   -1.7320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8100   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8100   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8100   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8100   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7274   -1.9441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4177   -2.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3926   -0.6540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7023   -0.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2274   -2.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9177   -3.2087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9177   -0.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2274   -0.6540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8100   -3.2181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4300   -2.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8100   -1.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8100   -1.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4300   -0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8100   -0.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  5  1  0  0  0  0
  2 43  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 14  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 18  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 13 19  1  0  0  0  0
 13 33  1  0  0  0  0
 14 20  1  0  0  0  0
 14 34  1  0  0  0  0
 15 21  2  0  0  0  0
 15 35  1  0  0  0  0
 16 22  2  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 23  2  0  0  0  0
 19 44  1  0  0  0  0
 20 24  2  0  0  0  0
 20 45  1  0  0  0  0
 21 23  1  0  0  0  0
 21 46  1  0  0  0  0
 22 24  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9330

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
351

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAACAAADEThmAYyCIMABgCIAiDSCAICAAAgAAAIiAFICIgLJjKAFRCDcAAkwAGbmAeIyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(diethylamino)ethyl 2-hydroxy-2,2-diphenyl-acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxy-2,2-diphenylacetic acid 2-(diethylamino)ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(diethylamino)ethyl 2-hydroxy-2,2-diphenylacetate

> <PUBCHEM_IUPAC_NAME>
2-(diethylamino)ethyl 2-hydroxy-2,2-diphenylacetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(diethylamino)ethyl 2-oxidanyl-2,2-diphenyl-ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxy-2,2-diphenyl-acetic acid 2-(diethylamino)ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H25NO3/c1-3-21(4-2)15-16-24-19(22)20(23,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,23H,3-4,15-16H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
IVQOFBKHQCTVQV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.6

> <PUBCHEM_EXACT_MASS>
327.18344366

> <PUBCHEM_MOLECULAR_FORMULA>
C20H25NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
327.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O

> <PUBCHEM_CACTVS_TPSA>
49.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
327.18344366

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
13  19  8
14  20  8
15  21  8
16  22  8
19  23  8
20  24  8
21  23  8
22  24  8
8  13  8
8  15  8
9  14  8
9  16  8

$$$$