17036
  -OEChem-05102405282D

 49 50  0     0  0  0  0  0  0999 V2000
    3.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000   -1.7320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9030   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0970    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0970   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9030    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826    1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923    1.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5826   -0.6540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8923   -0.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9174   -1.9441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6077   -2.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9030   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0970    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0970   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9030    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4631   -2.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3100   -3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5369   -2.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5369   -1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3100   -0.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4631   -0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  2  0  0  0  0
  4 15  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 25  1  0  0  0  0
 10 17  1  0  0  0  0
 10 26  1  0  0  0  0
 11 18  2  0  0  0  0
 11 27  1  0  0  0  0
 12 19  2  0  0  0  0
 12 28  1  0  0  0  0
 13 22  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 20  2  0  0  0  0
 16 35  1  0  0  0  0
 17 21  2  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17036

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
353

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAAAAAADEThmAYyCIMABACIAiDSCAICAAAgAAAIiAFICIgLJjKANRyDMAAkwAEaqAeIyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(dimethylamino)ethyl 2-ethoxy-2,2-diphenyl-acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-ethoxy-2,2-diphenylacetic acid 2-(dimethylamino)ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(dimethylamino)ethyl 2-ethoxy-2,2-diphenylacetate

> <PUBCHEM_IUPAC_NAME>
2-(dimethylamino)ethyl 2-ethoxy-2,2-diphenylacetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(dimethylamino)ethyl 2-ethoxy-2,2-diphenyl-ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ethoxy-2,2-diphenyl-acetic acid 2-(dimethylamino)ethyl ester

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

> <PUBCHEM_IUPAC_INCHIKEY>
RHUWRJWFHUKVED-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
327.18344366

> <PUBCHEM_MOLECULAR_FORMULA>
C20H25NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
327.4

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

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

> <PUBCHEM_CACTVS_TPSA>
38.8

> <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>
10  17  8
11  18  8
12  19  8
16  20  8
17  21  8
18  20  8
19  21  8
6  11  8
6  9  8
7  10  8
7  12  8
9  16  8

$$$$