60554844
  -OEChem-04262422372D

 46 48  0     0  0  0  0  0  0999 V2000
    2.8660   -1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 16  2  0  0  0  0
  3 26  2  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  4 32  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 35  1  0  0  0  0
  6 18  1  0  0  0  0
  6 27  2  0  0  0  0
  7 26  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 29  1  0  0  0  0
 11 18  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 17  2  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 17 36  1  0  0  0  0
 18 24  2  0  0  0  0
 19 22  1  0  0  0  0
 19 37  1  0  0  0  0
 20 23  2  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 26  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 25 28  2  0  0  0  0
 25 42  1  0  0  0  0
 27 28  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60554844

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
560

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgAQAAAADAjBngQ8wJLIEACoAzV3VACCgCA1AiAI2KE4ZNgIYPLAlZGUIQhglgDIyYcciACOQAAAQAAAAACAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N4-[3-(2-pyridylmethylcarbamoyl)phenyl]terephthalamide

> <PUBCHEM_IUPAC_CAS_NAME>
N4-[3-[oxo-(2-pyridinylmethylamino)methyl]phenyl]benzene-1,4-dicarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-<I>N</I>-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]benzene-1,4-dicarboxamide

> <PUBCHEM_IUPAC_NAME>
4-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]benzene-1,4-dicarboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N4-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]benzene-1,4-dicarboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N'-[3-(2-pyridylmethylcarbamoyl)phenyl]terephthalamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H18N4O3/c22-19(26)14-7-9-15(10-8-14)21(28)25-17-6-3-4-16(12-17)20(27)24-13-18-5-1-2-11-23-18/h1-12H,13H2,(H2,22,26)(H,24,27)(H,25,28)

> <PUBCHEM_IUPAC_INCHIKEY>
WXKMOQXAJDGNPA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
374.13789045

> <PUBCHEM_MOLECULAR_FORMULA>
C21H18N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
374.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=NC(=C1)CNC(=O)C2=CC(=CC=C2)NC(=O)C3=CC=C(C=C3)C(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=NC(=C1)CNC(=O)C2=CC(=CC=C2)NC(=O)C3=CC=C(C=C3)C(=O)N

> <PUBCHEM_CACTVS_TPSA>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
374.13789045

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
13  19  8
13  20  8
14  17  8
15  17  8
18  24  8
19  22  8
20  23  8
21  22  8
21  23  8
24  25  8
25  28  8
27  28  8
6  18  8
6  27  8
8  10  8
8  14  8
9  10  8
9  15  8

$$$$