164472
  -OEChem-05052411472D

 44 46  0     0  0  0  0  0  0999 V2000
    5.3147   -1.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -3.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -2.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -4.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -4.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    4.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    4.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    4.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791   -2.4551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675   -2.6276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430   -5.0099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982   -4.3933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -3.2744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -4.0996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336   -4.8534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -5.1909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608   -3.4814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0593   -2.7911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366   -1.3162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8381   -2.0064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027    3.1838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7042    2.4936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177   -0.2088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -0.2088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177    1.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    1.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.9812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438    4.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497    2.7912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    5.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497    4.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  2  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  2  0  0  0  0
 18 41  1  0  0  0  0
 19 21  2  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
164472

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
273

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgAAAAAADAThmAYwBoMABACAAiBCAAACCAAgIAAIiAAOCIgOJiKEsRqHOCCkwBGYqAeAwOAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[2-(4-benzylphenoxy)ethyl]pyrrolidine

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2-[4-(phenylmethyl)phenoxy]ethyl]pyrrolidine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[2-(4-benzylphenoxy)ethyl]pyrrolidine

> <PUBCHEM_IUPAC_NAME>
1-[2-(4-benzylphenoxy)ethyl]pyrrolidine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2-[4-(phenylmethyl)phenoxy]ethyl]pyrrolidine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[2-(4-benzylphenoxy)ethyl]pyrrolidine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H23NO/c1-2-6-17(7-3-1)16-18-8-10-19(11-9-18)21-15-14-20-12-4-5-13-20/h1-3,6-11H,4-5,12-16H2

> <PUBCHEM_IUPAC_INCHIKEY>
JQTXWEHBUDESJC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
281.177964357

> <PUBCHEM_MOLECULAR_FORMULA>
C19H23NO

> <PUBCHEM_MOLECULAR_WEIGHT>
281.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(C1)CCOC2=CC=C(C=C2)CC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(C1)CCOC2=CC=C(C=C2)CC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
12.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
281.177964357

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  14  8
10  15  8
12  14  8
13  15  8
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8
9  12  8
9  13  8

$$$$