26987
 OpenBabel05082101102D

 50 52  0  0  1  0  0  0  0  0999 V2000
    3.0000   -3.6574    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9945    2.1792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.0747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5933    2.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3364    3.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2024    3.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    1.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    1.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    1.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.3426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0000   -0.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    2.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3377    1.5547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2288    3.4898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0563    2.6782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7008    4.1590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8757    4.0722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7921    2.9658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4546    3.7238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3923    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826    0.9966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077    1.8192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174    1.4207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2029    1.0212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0785    0.9753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1244    1.8509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -0.8474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -0.8474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    1.5326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    1.5326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -2.4674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -2.4674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    3.1526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    3.1526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.9626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 25  1  6  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  7  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11  2  1  6  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 19  1  0  0  0  0
 15 42  1  0  0  0  0
 16 20  2  0  0  0  0
 16 43  1  0  0  0  0
 17 21  1  0  0  0  0
 17 44  1  0  0  0  0
 18 22  2  0  0  0  0
 18 45  1  0  0  0  0
 19 23  2  0  0  0  0
 19 46  1  0  0  0  0
 20 23  1  0  0  0  0
 20 47  1  0  0  0  0
 21 24  2  0  0  0  0
 21 48  1  0  0  0  0
 22 24  1  0  0  0  0
 22 49  1  0  0  0  0
 24 50  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
26987

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
376

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IAAEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgIAAAAADG7hmCYyAIMABACAAiBCAAACAAAgBQAIiAAICogIJiKBsxiGMAAmwAGIqAeQwOAOhAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenyl-ethoxy]ethyl]-1-methyl-pyrrolidine

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2-[2-[(1<I>R</I>)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine

>  <PUBCHEM_IUPAC_NAME>
(2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenyl-ethoxy]ethyl]-1-methyl-pyrrolidine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenyl-ethoxy]ethyl]-1-methyl-pyrrolidine

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20-,21-/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
YNNUSGIPVFPVBX-NHCUHLMSSA-N

>  <PUBCHEM_XLOGP3_AA>
5

>  <PUBCHEM_EXACT_MASS>
343.170292

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H26ClNO

>  <PUBCHEM_MOLECULAR_WEIGHT>
343.9

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCCC3CCCN3C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@](C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCC[C@H]3CCCN3C

>  <PUBCHEM_CACTVS_TPSA>
12.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
343.170292

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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
12  16  8
13  17  8
13  18  8
15  19  8
16  20  8
17  21  8
18  22  8
19  23  8
11  2  6
20  23  8
21  24  8
22  24  8
4  8  5

$$$$
