46046074
  -OEChem-05102404322D

 55 58  0     0  0  0  0  0  0999 V2000
    7.1962    3.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    5.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    5.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9290    4.6565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4127    5.4710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9378    6.2936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7225    6.2936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2475    5.4710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    4.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    4.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.1004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.7907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 24  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  4 49  1  0  0  0  0
  5 26  1  0  0  0  0
  5 29  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  2  0  0  0  0
 14 39  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 21  1  0  0  0  0
 18 42  1  0  0  0  0
 19 22  2  0  0  0  0
 19 43  1  0  0  0  0
 20 24  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  2  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 52  1  0  0  0  0
 28 30  2  0  0  0  0
 28 53  1  0  0  0  0
 29 30  1  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46046074

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
563

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAGAAAAAAAAAA8YIAAAAAAAAAB0AAAHgAQAAAADQjBngQ8wJPIEACoAzV3VACCgCAxAiAI2KE4ZJgIYPLAlZGUIAhglgDIyAcYiICOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-benzyl-N-[4-[2-oxo-2-(2-pyridylmethylamino)ethyl]phenyl]cyclopropanecarboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[2-oxo-2-(2-pyridinylmethylamino)ethyl]phenyl]-N-(phenylmethyl)cyclopropanecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-benzyl-<I>N</I>-[4-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]phenyl]cyclopropanecarboxamide

> <PUBCHEM_IUPAC_NAME>
N-benzyl-N-[4-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]phenyl]cyclopropanecarboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[2-oxidanylidene-2-(pyridin-2-ylmethylamino)ethyl]phenyl]-N-(phenylmethyl)cyclopropanecarboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-benzyl-N-[4-[2-keto-2-(2-pyridylmethylamino)ethyl]phenyl]cyclopropanecarboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H25N3O2/c29-24(27-17-22-8-4-5-15-26-22)16-19-9-13-23(14-10-19)28(25(30)21-11-12-21)18-20-6-2-1-3-7-20/h1-10,13-15,21H,11-12,16-18H2,(H,27,29)

> <PUBCHEM_IUPAC_INCHIKEY>
STCCOTDPPKLSKG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
399.19467705

> <PUBCHEM_MOLECULAR_FORMULA>
C25H25N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
399.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC1C(=O)N(CC2=CC=CC=C2)C3=CC=C(C=C3)CC(=O)NCC4=CC=CC=N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC1C(=O)N(CC2=CC=CC=C2)C3=CC=C(C=C3)CC(=O)NCC4=CC=CC=N4

> <PUBCHEM_CACTVS_TPSA>
62.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
399.19467705

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
11  13  8
11  14  8
12  18  8
12  19  8
13  16  8
14  17  8
15  16  8
15  17  8
18  21  8
19  22  8
21  23  8
22  23  8
26  27  8
27  28  8
28  30  8
29  30  8
5  26  8
5  29  8

$$$$