73673615
  -OEChem-04242405062D

 66 69  0     1  0  0  0  0  0999 V2000
    2.8660    2.3665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.3665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.4995    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6783    1.1713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.4382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -4.8296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000    0.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -3.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -3.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2619    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7880    2.2839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    2.2839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    2.9742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7869   -0.9670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -1.7640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    5.3665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.9865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    5.3665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    1.7606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542   -1.1101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445   -0.7115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368   -2.6301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368   -1.8330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -2.6990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -3.4961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368   -4.3621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7619    0.6126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819    1.2326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    2.6355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -5.3665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419   -4.8296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  4 47  1  0  0  0  0
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  5 19  1  0  0  0  0
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  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
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  7 66  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
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  9 35  1  0  0  0  0
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 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
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 15 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 23  1  0  0  0  0
 18 48  1  0  0  0  0
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 20 22  1  0  0  0  0
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 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 58  1  0  0  0  0
 28 31  1  0  0  0  0
 28 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
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 31 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73673615

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
524

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7gAAAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgB/AAAHAAQAAAADAjBHwQ/8L/JkACgAzZnZACCgC2xEqAJ2aA4dJiIaOLA2dGUJAhokALIyCcQgIAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N'-[[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-N'-(o-tolylmethyl)butane-1,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N'-[(2-methylphenyl)methyl]-N'-[[7-(4-methyl-1-piperazinyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]butane-1,4-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>&apos;-[(2-methylphenyl)methyl]-<I>N</I>&apos;-[[7-(4-methylpiperazin-1-yl)-1<I>H</I>-imidazo[4,5-b]pyridin-2-yl]methyl]butane-1,4-diamine

> <PUBCHEM_IUPAC_NAME>
N'-[(2-methylphenyl)methyl]-N'-[[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]butane-1,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N'-[(2-methylphenyl)methyl]-N'-[[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]butane-1,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-aminobutyl-(2-methylbenzyl)-[[7-(4-methylpiperazino)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H35N7/c1-19-7-3-4-8-20(19)17-30(12-6-5-10-25)18-22-27-23-21(9-11-26-24(23)28-22)31-15-13-29(2)14-16-31/h3-4,7-9,11H,5-6,10,12-18,25H2,1-2H3,(H,26,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
YLZKSYLNNDRULG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
421.29539415

> <PUBCHEM_MOLECULAR_FORMULA>
C24H35N7

> <PUBCHEM_MOLECULAR_WEIGHT>
421.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1CN(CCCCN)CC2=NC3=NC=CC(=C3N2)N4CCN(CC4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1CN(CCCCN)CC2=NC3=NC=CC(=C3N2)N4CCN(CC4)C

> <PUBCHEM_CACTVS_TPSA>
77.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
421.29539415

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
12  13  8
12  21  8
13  19  8
21  24  8
23  26  8
23  27  8
26  28  8
27  30  8
28  31  8
30  31  8
4  13  8
4  16  8
5  16  8
5  19  8
6  19  8
6  24  8

$$$$