70582604
  -OEChem-04252413332D

 56 58  0     0  0  0  0  0  0999 V2000
    8.0622    4.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    3.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    3.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -3.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -4.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    5.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    4.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    6.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    6.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -7.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    6.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -7.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  2  0  0  0  0
  2 24  2  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 18  1  0  0  0  0
  4 24  1  0  0  0  0
  4 48  1  0  0  0  0
  5 25  1  0  0  0  0
  5 29  2  0  0  0  0
  6 26  1  0  0  0  0
  6 53  1  0  0  0  0
  6 54  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 33  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 34  1  0  0  0  0
 13 17  1  0  0  0  0
 13 35  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 14 24  1  0  0  0  0
 15 20  1  0  0  0  0
 15 36  1  0  0  0  0
 16 21  2  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 25  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 26  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 25 27  2  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 28  1  0  0  0  0
 27 51  1  0  0  0  0
 28 30  2  0  0  0  0
 28 52  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>
70582604

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
547

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgAQAAAADAjBngQ+gJPIEACoAzV3VACCgCA1AiAI2KG4ZNgIYPLA1ZGUIQhglgDIyYcYiMCOwAACAAAAAACAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[3-[[(2-aminoacetyl)-methyl-amino]methyl]phenyl]-N-[2-(2-pyridyl)ethyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[3-[[(2-amino-1-oxoethyl)-methylamino]methyl]phenyl]-N-[2-(2-pyridinyl)ethyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]-<I>N</I>-(2-pyridin-2-ylethyl)benzamide

> <PUBCHEM_IUPAC_NAME>
4-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[3-[[2-azanylethanoyl(methyl)amino]methyl]phenyl]-N-(2-pyridin-2-ylethyl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[3-[[glycyl(methyl)amino]methyl]phenyl]-N-[2-(2-pyridyl)ethyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H26N4O2/c1-28(23(29)16-25)17-18-5-4-6-21(15-18)19-8-10-20(11-9-19)24(30)27-14-12-22-7-2-3-13-26-22/h2-11,13,15H,12,14,16-17,25H2,1H3,(H,27,30)

> <PUBCHEM_IUPAC_INCHIKEY>
DUAJUCDTLNYWLP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
402.20557608

> <PUBCHEM_MOLECULAR_FORMULA>
C24H26N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CC1=CC(=CC=C1)C2=CC=C(C=C2)C(=O)NCCC3=CC=CC=N3)C(=O)CN

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CC1=CC(=CC=C1)C2=CC=C(C=C2)C(=O)NCCC3=CC=CC=N3)C(=O)CN

> <PUBCHEM_CACTVS_TPSA>
88.3

> <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>
11  15  8
11  16  8
12  17  8
13  17  8
14  20  8
14  21  8
15  20  8
16  21  8
25  27  8
27  28  8
28  30  8
29  30  8
5  25  8
5  29  8
7  10  8
7  12  8
9  10  8
9  13  8

$$$$