69978982
  -OEChem-04242402072D

 57 61  0     1  0  0  0  0  0999 V2000
    5.9081    1.6361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.1361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2987   -1.6990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049   -2.5037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6680    2.6015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    0.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420    1.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -0.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    1.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420    0.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    1.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100   -0.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081    2.6361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0420    3.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7741    3.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -1.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420    4.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081    4.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7741    4.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6680    4.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -2.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419   -3.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5741    3.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5741    4.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3740   -3.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419   -4.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3740   -4.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -4.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420    1.7561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7775   -0.8388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5746   -0.8388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0980    1.7187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6994    1.0285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2541   -0.4465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6526    0.2438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5746    2.1111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7775    2.1111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350   -0.3314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350   -1.1284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450    1.3261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450    2.3261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315    3.2438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300    2.5535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300    4.7187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315    4.0285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3066    5.1111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5096    5.1111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7128   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6609    5.2908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1098    2.8032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1098    4.4690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9109   -2.8608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050   -4.4808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9109   -4.4808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -5.2908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
 13  1  1  1  0  0  0
  1 40  1  0  0  0  0
  2  6  1  0  0  0  0
  2 42  1  0  0  0  0
  2 43  1  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
  3 50  1  0  0  0  0
  4 16  2  0  0  0  0
  4 22  1  0  0  0  0
  5 15  1  0  0  0  0
  5 23  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 16  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 14 17  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 19  2  0  0  0  0
 17 18  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  1  0  0  0  0
 20 24  2  0  0  0  0
 20 51  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 23 24  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  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>
69978982

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
517

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAFix/AAAHAAQAAAADKjBHwQ90LbJkACgAzZnZACCgC2xEqAJ2aA4dJiIaOLA2ZGUIAhokALIyCcQgIAOAAAAAAAAACAQAQCAAAQAQAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H29N5/c24-23(15-21-27-18-7-1-2-8-19(18)28-21)12-10-17(11-13-23)26-20-9-3-5-16-6-4-14-25-22(16)20/h1-2,4,6-8,14,17,20,26H,3,5,9-13,15,24H2,(H,27,28)/t17?,20-,23?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CXDJLGQCDXIZMV-GTPZEUEISA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <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)(CC4=NC5=CC=CC=C5N4)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C[C@@H](C2=C(C1)C=CC=N2)NC3CCC(CC3)(CC4=NC5=CC=CC=C5N4)N

> <PUBCHEM_CACTVS_TPSA>
79.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
375.24229595

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  1  5
15  19  8
19  20  8
20  24  8
21  22  8
21  25  8
22  26  8
23  24  8
25  27  8
26  28  8
27  28  8
3  16  8
3  21  8
4  16  8
4  22  8
5  15  8
5  23  8

$$$$