70348567
  -OEChem-05082411442D

 44 46  0     0  0  0  0  0  0999 V2000
    5.4641    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7500    0.0000 N   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
    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    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
    3.7320   -3.2500    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
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    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    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2500    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
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.0600    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
    6.3301   -2.3700    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
    5.1350   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 30  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 31  1  0  0  0  0
  5 17  1  0  0  0  0
  5 25  2  0  0  0  0
  6 18  1  0  0  0  0
  6 26  2  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  2  0  0  0  0
  9 27  1  0  0  0  0
 10 17  2  0  0  0  0
 10 19  1  0  0  0  0
 11 18  2  0  0  0  0
 11 20  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 32  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 33  1  0  0  0  0
 20 24  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70348567

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
456

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAAB8AAAHgAQAAAADAjBngQ+wJLIEACoAzV3VACCgCA1EiAI2CE4dNgIYPLAlZGUIQhglADIyYcYi0COAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N1,N3-bis(2-methyl-3-pyridyl)benzene-1,3-dicarboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N1,N3-bis(2-methyl-3-pyridinyl)benzene-1,3-dicarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-<I>N</I>,3-<I>N</I>-bis(2-methylpyridin-3-yl)benzene-1,3-dicarboxamide

> <PUBCHEM_IUPAC_NAME>
1-N,3-N-bis(2-methylpyridin-3-yl)benzene-1,3-dicarboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N1,N3-bis(2-methylpyridin-3-yl)benzene-1,3-dicarboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N,N'-bis(2-methyl-3-pyridyl)isophthalamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18N4O2/c1-13-17(8-4-10-21-13)23-19(25)15-6-3-7-16(12-15)20(26)24-18-9-5-11-22-14(18)2/h3-12H,1-2H3,(H,23,25)(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
SIEMHCTZDXVJEB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
346.14297583

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
346.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC=N1)NC(=O)C2=CC(=CC=C2)C(=O)NC3=C(N=CC=C3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC=N1)NC(=O)C2=CC(=CC=C2)C(=O)NC3=C(N=CC=C3)C

> <PUBCHEM_CACTVS_TPSA>
84

> <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  17  8
10  19  8
11  18  8
11  20  8
14  16  8
15  16  8
19  23  8
20  24  8
23  25  8
24  26  8
5  17  8
5  25  8
6  18  8
6  26  8
7  14  8
7  9  8
8  15  8
8  9  8

$$$$