50978789
  -OEChem-05092406312D

 56 58  0     0  0  0  0  0  0999 V2000
    5.4641    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503    3.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703    4.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 18  2  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  3 35  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 38  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 45  1  0  0  0  0
  6 20  1  0  0  0  0
  6 29  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 18  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 13 17  2  0  0  0  0
 13 36  1  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 20  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 44  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 25  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 26  1  0  0  0  0
 22 46  1  0  0  0  0
 23 27  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 28  1  0  0  0  0
 25 51  1  0  0  0  0
 26 27  2  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 30  2  0  0  0  0
 28 54  1  0  0  0  0
 29 30  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50978789

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
555

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgAQAAAADAjBngQ+wJLIEACoAzV3VACCgCA1AiAI2KE4ZNgIYPrA1ZGUIQhglgDIyYcciICOgAAAQAASAAAAAACAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-N-[3-(2-methylanilino)-3-oxo-propyl]-3-(2-pyridylmethylamino)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-N-[3-(2-methylanilino)-3-oxopropyl]-3-(2-pyridinylmethylamino)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-<I>N</I>-[3-(2-methylanilino)-3-oxopropyl]-3-(pyridin-2-ylmethylamino)benzamide

> <PUBCHEM_IUPAC_NAME>
2-methyl-N-[3-(2-methylanilino)-3-oxopropyl]-3-(pyridin-2-ylmethylamino)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-N-[3-[(2-methylphenyl)amino]-3-oxidanylidene-propyl]-3-(pyridin-2-ylmethylamino)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-keto-3-(o-toluidino)propyl]-2-methyl-3-(2-pyridylmethylamino)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H26N4O2/c1-17-8-3-4-11-21(17)28-23(29)13-15-26-24(30)20-10-7-12-22(18(20)2)27-16-19-9-5-6-14-25-19/h3-12,14,27H,13,15-16H2,1-2H3,(H,26,30)(H,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
UIDBOXLUHIUPDX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
402.20557608

> <PUBCHEM_MOLECULAR_FORMULA>
C24H26N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1NC(=O)CCNC(=O)C2=C(C(=CC=C2)NCC3=CC=CC=N3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1NC(=O)CCNC(=O)C2=C(C(=CC=C2)NCC3=CC=CC=N3)C

> <PUBCHEM_CACTVS_TPSA>
83.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.20557608

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  17  8
14  17  8
19  21  8
19  22  8
20  25  8
21  23  8
22  26  8
23  27  8
25  28  8
26  27  8
28  30  8
29  30  8
6  20  8
6  29  8
7  8  8
7  9  8
8  13  8
9  14  8

$$$$