46813103
  -OEChem-04262402312D

 51 53  0     1  0  0  0  0  0999 V2000
    4.5981    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 19  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 34  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  1  0  0  0  0
  4 40  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 16  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  2  0  0  0  0
 14 38  1  0  0  0  0
 15 20  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  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
 18 43  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 44  1  0  0  0  0
 21 23  1  0  0  0  0
 21 45  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  2  0  0  0  0
 25 48  1  0  0  0  0
 26 28  2  0  0  0  0
 26 49  1  0  0  0  0
 27 28  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46813103

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
484

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgAQAAAADCjBngQ8gJLIEACoAzV3VACCgCA1AiAI2KE4ZNgIYPLAlZGUIQhglgDIyYcciMCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-oxo-4-[[phenyl(2-pyridyl)methyl]amino]butyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-oxo-4-[[phenyl(2-pyridinyl)methyl]amino]butyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-oxo-4-[[phenyl(pyridin-2-yl)methyl]amino]butyl]benzamide

> <PUBCHEM_IUPAC_NAME>
N-[4-oxo-4-[[phenyl(pyridin-2-yl)methyl]amino]butyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-oxidanylidene-4-[[phenyl(pyridin-2-yl)methyl]amino]butyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-keto-4-[[phenyl(2-pyridyl)methyl]amino]butyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H23N3O2/c27-21(15-9-17-25-23(28)19-12-5-2-6-13-19)26-22(18-10-3-1-4-11-18)20-14-7-8-16-24-20/h1-8,10-14,16,22H,9,15,17H2,(H,25,28)(H,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
KCLJPELABJDZHB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
373.17902698

> <PUBCHEM_MOLECULAR_FORMULA>
C23H23N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
373.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(C2=CC=CC=N2)NC(=O)CCCNC(=O)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(C2=CC=CC=N2)NC(=O)CCCNC(=O)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
71.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
373.17902698

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  15  8
13  16  8
14  17  8
15  20  8
16  18  8
17  18  8
20  23  8
21  23  8
22  24  8
22  25  8
24  26  8
25  27  8
26  28  8
27  28  8
6  3  3
5  11  8
5  21  8
9  13  8
9  14  8

$$$$