70365993
  -OEChem-04262419332D

 51 53  0     1  0  0  0  0  0999 V2000
    6.0010   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6466    0.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8376    1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3158    1.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8158    2.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3366    0.0563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1482    0.2288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7728    2.6111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2176    1.9945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7306    0.8757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8174    1.7008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3822    2.4546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6242    2.7921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 19  2  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 50  1  0  0  0  0
  5 51  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 19  1  0  0  0  0
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 16 20  2  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  2  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70365993

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
418

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgAQAAAADCjBmgQ+wJNIEACoAjV3VACCgCAxAiAI2CE4ZJgIYHLAlZGUIAhglgDIyAcciICOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-aminophenyl)-N-methyl-N-[1-(4-pyridyl)-2-pyrrolidin-1-yl-ethyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-aminophenyl)-N-methyl-N-[1-pyridin-4-yl-2-(1-pyrrolidinyl)ethyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-aminophenyl)-<I>N</I>-methyl-<I>N</I>-(1-pyridin-4-yl-2-pyrrolidin-1-ylethyl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-(2-aminophenyl)-N-methyl-N-(1-pyridin-4-yl-2-pyrrolidin-1-ylethyl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-aminophenyl)-N-methyl-N-(1-pyridin-4-yl-2-pyrrolidin-1-yl-ethyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-aminophenyl)-N-methyl-N-[1-(4-pyridyl)-2-pyrrolidino-ethyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26N4O/c1-23(20(25)14-17-6-2-3-7-18(17)21)19(15-24-12-4-5-13-24)16-8-10-22-11-9-16/h2-3,6-11,19H,4-5,12-15,21H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
CSJQZCZOPXGDBF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
338.21066147

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
338.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C(CN1CCCC1)C2=CC=NC=C2)C(=O)CC3=CC=CC=C3N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C(CN1CCCC1)C2=CC=NC=C2)C(=O)CC3=CC=CC=C3N

> <PUBCHEM_CACTVS_TPSA>
62.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.21066147

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  10  3
12  15  8
12  16  8
15  19  8
16  20  8
18  21  8
18  22  8
21  23  8
22  24  8
23  25  8
24  25  8
4  19  8
4  20  8

$$$$