69928345
  -OEChem-05082405182D

 57 61  0     1  0  0  0  0  0999 V2000
    9.4050    1.2646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409   -0.7354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1650    2.2300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718   -3.2241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1671   -1.8302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5390    0.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069   -0.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5390   -0.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6730    1.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6730   -0.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069    0.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4050    2.2646    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5390    2.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2710    2.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5390    3.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4050    4.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2710    3.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409   -1.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1650    4.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0749   -2.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0710    3.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0710    2.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -3.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -4.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -4.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5390    1.3846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069   -0.8554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7510   -0.8180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1496   -0.1277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0715    1.7396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    1.7396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744   -1.2103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0715   -1.2103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5949    1.3473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1963    0.6570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9419    1.9546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9419    0.9546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9284    2.8723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3269    2.1820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040   -0.4254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3269    4.3473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9284    3.6570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8035    4.7396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0065    4.7396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1530   -2.3180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5515   -1.6277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1578    4.9193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6068    4.0975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6068    2.4318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333   -3.6381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -4.8362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -2.0303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -4.8362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -3.4333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  1 40  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  2 43  1  0  0  0  0
  3 14  1  0  0  0  0
  3 22  2  0  0  0  0
  4 20  1  0  0  0  0
  4 23  1  0  0  0  0
  4 53  1  0  0  0  0
  5 20  2  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 29  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 21  2  0  0  0  0
 19 50  1  0  0  0  0
 21 22  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 54  1  0  0  0  0
 26 28  1  0  0  0  0
 26 55  1  0  0  0  0
 27 28  2  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69928345

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
491

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAFix/AAAHAAQAAAADCjBHwQ90LbJkACgAzZnZACCgC2xEqAJ2aA4dJiIaOLAmZGUIAhokALIyCcQgIAOAAAAAAAAACAAAQCAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N1-(1H-benzimidazol-2-ylmethyl)-N4-(5,6,7,8-tetrahydroquinolin-8-yl)cyclohexane-1,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N1-(1H-benzimidazol-2-ylmethyl)-N4-(5,6,7,8-tetrahydroquinolin-8-yl)cyclohexane-1,4-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-<I>N</I>-(1<I>H</I>-benzimidazol-2-ylmethyl)-4-<I>N</I>-(5,6,7,8-tetrahydroquinolin-8-yl)cyclohexane-1,4-diamine

> <PUBCHEM_IUPAC_NAME>
1-N-(1H-benzimidazol-2-ylmethyl)-4-N-(5,6,7,8-tetrahydroquinolin-8-yl)cyclohexane-1,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N1-(1H-benzimidazol-2-ylmethyl)-N4-(5,6,7,8-tetrahydroquinolin-8-yl)cyclohexane-1,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1H-benzimidazol-2-ylmethyl-[4-(5,6,7,8-tetrahydroquinolin-8-ylamino)cyclohexyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H29N5/c1-2-8-20-19(7-1)27-22(28-20)15-25-17-10-12-18(13-11-17)26-21-9-3-5-16-6-4-14-24-23(16)21/h1-2,4,6-8,14,17-18,21,25-26H,3,5,9-13,15H2,(H,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
GQINHEJXMPRIGB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
375.24229595

> <PUBCHEM_MOLECULAR_FORMULA>
C23H29N5

> <PUBCHEM_MOLECULAR_WEIGHT>
375.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(C2=C(C1)C=CC=N2)NC3CCC(CC3)NCC4=NC5=CC=CC=C5N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(C2=C(C1)C=CC=N2)NC3CCC(CC3)NCC4=NC5=CC=CC=C5N4

> <PUBCHEM_CACTVS_TPSA>
65.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
375.24229595

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  1  3
14  17  8
17  19  8
19  21  8
21  22  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
3  14  8
3  22  8
4  20  8
4  23  8
5  20  8
5  24  8

$$$$