22668207
  -OEChem-05042401102D

 44 46  0     0  0  0  0  0  0999 V2000
    6.0010   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 18  2  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  3 33  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 34  1  0  0  0  0
  5 16  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  6 20  1  0  0  0  0
  6 26  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  2  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 19  2  0  0  0  0
 17 21  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 36  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  2  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22668207

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
476

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgAQAAAADAjBngQ8wJLIEACoAzV3VACCgCA3AiAI2KG4dNgIYPLAlbGUIQhglgDIyYcYiACOQAAAAAAAACCAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[4-[(2-aminoanilino)-oxomethyl]phenyl]methyl]-2-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]pyridine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[(2-aminophenyl)carbamoyl]benzyl]picolinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18N4O2/c21-16-5-1-2-6-17(16)24-19(25)15-10-8-14(9-11-15)13-23-20(26)18-7-3-4-12-22-18/h1-12H,13,21H2,(H,23,26)(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
CALCBQNHJWUHCA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
346.14297583

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
346.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)CNC(=O)C3=CC=CC=N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)CNC(=O)C3=CC=CC=N3

> <PUBCHEM_CACTVS_TPSA>
97.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.14297583

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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
11  13  8
15  16  8
15  17  8
16  19  8
17  21  8
19  22  8
20  23  8
21  22  8
23  24  8
24  25  8
25  26  8
6  20  8
6  26  8
7  10  8
7  11  8
9  12  8
9  13  8

$$$$