70631365
  -OEChem-04192409242D

 37 38  0     0  0  0  0  0  0999 V2000
    6.3301    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    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
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.5000    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   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  2 30  1  0  0  0  0
  3 13  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 15  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  2  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70631365

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
272

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgAQAAAADAjBngQ+wJLIEACoAzV3VACCgCAxAiAI2CE4ZJgIIPLAkZGEIAhglADIyAcQgMAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(2-pyridylmethyl)phenyl]butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-(2-pyridinylmethyl)phenyl]butanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(pyridin-2-ylmethyl)phenyl]butanamide

> <PUBCHEM_IUPAC_NAME>
N-[4-(pyridin-2-ylmethyl)phenyl]butanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(pyridin-2-ylmethyl)phenyl]butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(2-pyridylmethyl)phenyl]butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H18N2O/c1-2-5-16(19)18-14-9-7-13(8-10-14)12-15-6-3-4-11-17-15/h3-4,6-11H,2,5,12H2,1H3,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
GIFDZFHTFPUCLS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
254.141913202

> <PUBCHEM_MOLECULAR_FORMULA>
C16H18N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
254.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(=O)NC1=CC=C(C=C1)CC2=CC=CC=N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(=O)NC1=CC=C(C=C1)CC2=CC=CC=N2

> <PUBCHEM_CACTVS_TPSA>
42

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
254.141913202

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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
13  16  8
16  17  8
17  19  8
18  19  8
3  13  8
3  18  8
4  10  8
4  9  8
6  11  8
6  12  8
9  11  8

$$$$