69309617
  -OEChem-04262413352D

 38 40  0     1  0  0  0  0  0999 V2000
    2.0000    1.1645    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.7015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    1.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.9693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.6402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.1645    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1279    0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5453   -1.7796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2356   -2.1781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2356    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5453    0.3766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0202   -2.1781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7105   -1.7796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7105    0.3766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0202    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1029   -1.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1029   -0.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0453   -0.9135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356   -1.3121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7479    0.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    1.5675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2479    1.0306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    1.5586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.6455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 35  1  0  0  0  0
  5 13  2  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69309617

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
295

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzgAAEAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB8AAAHAIQAAAACCrBFyQx0LfJkACgASZiZACCgC2hF6AJmaA4dpiIaKLB25GUIAhokALIyCcQAAAAAABAAAIAACAAAIAABAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(6-chloro-1H-benzimidazol-2-yl)-2-(1-piperidyl)ethanamine

> <PUBCHEM_IUPAC_CAS_NAME>
1-(6-chloro-1H-benzimidazol-2-yl)-2-(1-piperidinyl)ethanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(6-chloro-1<I>H</I>-benzimidazol-2-yl)-2-piperidin-1-ylethanamine

> <PUBCHEM_IUPAC_NAME>
1-(6-chloro-1H-benzimidazol-2-yl)-2-piperidin-1-ylethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(6-chloranyl-1H-benzimidazol-2-yl)-2-piperidin-1-yl-ethanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[1-(6-chloro-1H-benzimidazol-2-yl)-2-piperidino-ethyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H19ClN4/c15-10-4-5-12-13(8-10)18-14(17-12)11(16)9-19-6-2-1-3-7-19/h4-5,8,11H,1-3,6-7,9,16H2,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
MHQOJWYLGRSPMO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
278.1298243

> <PUBCHEM_MOLECULAR_FORMULA>
C14H19ClN4

> <PUBCHEM_MOLECULAR_WEIGHT>
278.78

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(CC1)CC(C2=NC3=C(N2)C=C(C=C3)Cl)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(CC1)CC(C2=NC3=C(N2)C=C(C=C3)Cl)N

> <PUBCHEM_CACTVS_TPSA>
57.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
278.1298243

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8
12  3  3
4  13  8
4  14  8
5  13  8
5  15  8

$$$$