67945278
  -OEChem-04242404412D

 52 55  0     0  0  0  0  0  0999 V2000
    3.7320   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301    0.5000    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
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -5.0000    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
    7.1962   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.5000    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
    2.0000    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    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
    5.1350   -5.1900    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
    5.1350    5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 18  2  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  3 35  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  4 36  1  0  0  0  0
  5  9  2  0  0  0  0
  5 23  1  0  0  0  0
  6 10  2  0  0  0  0
  6 24  1  0  0  0  0
  7 21  1  0  0  0  0
  7 49  1  0  0  0  0
  7 50  1  0  0  0  0
  8 22  1  0  0  0  0
  8 51  1  0  0  0  0
  8 52  1  0  0  0  0
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  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 12 20  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
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 15 25  2  0  0  0  0
 16 22  1  0  0  0  0
 16 26  2  0  0  0  0
 19 23  2  0  0  0  0
 19 37  1  0  0  0  0
 20 24  2  0  0  0  0
 20 38  1  0  0  0  0
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 22 28  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 29  1  0  0  0  0
 25 41  1  0  0  0  0
 26 30  1  0  0  0  0
 26 42  1  0  0  0  0
 27 31  1  0  0  0  0
 27 43  1  0  0  0  0
 28 32  1  0  0  0  0
 28 44  1  0  0  0  0
 29 31  2  0  0  0  0
 29 45  1  0  0  0  0
 30 32  2  0  0  0  0
 30 46  1  0  0  0  0
 31 47  1  0  0  0  0
 32 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67945278

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
592

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAAB9AAAHgAQAAAADAjBngQ8wJLIEACoAzV3VACCgCA1AiAI2CE4dNgIYPLAlZGUIQhglADIyYccicCeAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[(2-aminoanilino)-oxomethyl]-2-pyridinyl]-N-(2-aminophenyl)-4-pyridinecarboxamide

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

> <PUBCHEM_IUPAC_NAME>
N-(2-aminophenyl)-2-[4-[(2-aminophenyl)carbamoyl]pyridin-2-yl]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-aminophenyl)-2-[4-[(2-aminophenyl)carbamoyl]pyridin-2-yl]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-aminophenyl)-2-[4-[(2-aminophenyl)carbamoyl]-2-pyridyl]isonicotinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H20N6O2/c25-17-5-1-3-7-19(17)29-23(31)15-9-11-27-21(13-15)22-14-16(10-12-28-22)24(32)30-20-8-4-2-6-18(20)26/h1-14H,25-26H2,(H,29,31)(H,30,32)

> <PUBCHEM_IUPAC_INCHIKEY>
OCRVWMCBNTYAIG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
424.16477390

> <PUBCHEM_MOLECULAR_FORMULA>
C24H20N6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
424.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)N)NC(=O)C2=CC(=NC=C2)C3=NC=CC(=C3)C(=O)NC4=CC=CC=C4N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)N)NC(=O)C2=CC(=NC=C2)C3=NC=CC(=C3)C(=O)NC4=CC=CC=C4N

> <PUBCHEM_CACTVS_TPSA>
136

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.16477390

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  14  8
11  13  8
11  19  8
12  14  8
12  20  8
15  21  8
15  25  8
16  22  8
16  26  8
19  23  8
20  24  8
21  27  8
22  28  8
25  29  8
26  30  8
27  31  8
28  32  8
29  31  8
30  32  8
5  23  8
5  9  8
6  10  8
6  24  8
9  13  8

$$$$