68122
  -OEChem-04262416192D

 45 47  0     1  0  0  0  0  0999 V2000
    3.5827    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.2500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.4782    1.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -0.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982    1.2445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430    1.8611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675   -0.5212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791   -0.6937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916    2.0421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336    1.7046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    0.9508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    0.1257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7133    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2588   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6574    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  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 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 36  1  0  0  0  0
 13 17  2  0  0  0  0
 13 37  1  0  0  0  0
 14 19  1  0  0  0  0
 14 38  1  0  0  0  0
 15 20  2  0  0  0  0
 15 39  1  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68122

> <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>
AAADceB7AAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHAAAAAAADAjBGAQwwIMAAACAAiRCQACCAAAhAgAIiAAIZIgIYCLAkZGUIAhggADIyAcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-benzyl-N-(2-pyrrolidin-1-ylethyl)aniline

> <PUBCHEM_IUPAC_CAS_NAME>
N-(phenylmethyl)-N-[2-(1-pyrrolidinyl)ethyl]aniline

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-benzyl-<I>N</I>-(2-pyrrolidin-1-ylethyl)aniline

> <PUBCHEM_IUPAC_NAME>
N-benzyl-N-(2-pyrrolidin-1-ylethyl)aniline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(phenylmethyl)-N-(2-pyrrolidin-1-ylethyl)aniline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzyl-phenyl-(2-pyrrolidinoethyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H24N2/c1-3-9-18(10-4-1)17-21(19-11-5-2-6-12-19)16-15-20-13-7-8-14-20/h1-6,9-12H,7-8,13-17H2

> <PUBCHEM_IUPAC_INCHIKEY>
MXHODDGKGSGCDI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
280.193948774

> <PUBCHEM_MOLECULAR_FORMULA>
C19H24N2

> <PUBCHEM_MOLECULAR_WEIGHT>
280.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(C1)CCN(CC2=CC=CC=C2)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(C1)CCN(CC2=CC=CC=C2)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
6.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
280.193948774

> <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  12  8
10  13  8
11  14  8
11  15  8
12  16  8
13  17  8
14  19  8
15  20  8
16  18  8
17  18  8
19  21  8
20  21  8

$$$$