70125258
  -OEChem-04252410452D

 51 54  0     0  0  0  0  0  0999 V2000
    2.0000    2.9010    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -1.5630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    0.1690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    2.7058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279   -1.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -3.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6279   -2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279   -3.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    1.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    1.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    1.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    1.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    1.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    2.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    2.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1530   -2.0306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1530   -2.8276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7105   -1.3510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0202   -0.9525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5453   -3.5072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2356   -3.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1029   -2.8276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1029   -2.0306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0202   -3.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7105   -3.5072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2105   -0.4850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5202   -0.0864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0453   -0.9091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7356   -1.3076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379    0.7059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5453   -0.0431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2356   -0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    0.4981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7479    1.9010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    3.3040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379    3.3040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    3.2951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.0910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  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 13  1  0  0  0  0
  3 41  1  0  0  0  0
  4 18  1  0  0  0  0
  4 21  1  0  0  0  0
  4 48  1  0  0  0  0
  5 18  2  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  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 10  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 12  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 17 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 49  1  0  0  0  0
 24 26  2  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70125258

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
428

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAEAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHAIQAAAADArBHyQx0LfJkACgAyZiZACCgC2hF6AJmaA4dpiIaKLBm5GUIAhokALIyCcQgEAOAABCAAIAACAAAIQABAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[3-(6-chloro-1H-benzimidazol-2-yl)phenyl]methyl]-2-(1-piperidyl)ethanamine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[3-(6-chloro-1H-benzimidazol-2-yl)phenyl]methyl]-2-(1-piperidinyl)ethanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[[3-(6-chloro-1<I>H</I>-benzimidazol-2-yl)phenyl]methyl]-2-piperidin-1-ylethanamine

> <PUBCHEM_IUPAC_NAME>
N-[[3-(6-chloro-1H-benzimidazol-2-yl)phenyl]methyl]-2-piperidin-1-ylethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[3-(6-chloranyl-1H-benzimidazol-2-yl)phenyl]methyl]-2-piperidin-1-yl-ethanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[3-(6-chloro-1H-benzimidazol-2-yl)benzyl]-(2-piperidinoethyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25ClN4/c22-18-7-8-19-20(14-18)25-21(24-19)17-6-4-5-16(13-17)15-23-9-12-26-10-2-1-3-11-26/h4-8,13-14,23H,1-3,9-12,15H2,(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
QKZGGWJSWBJZTH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
368.1767745

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25ClN4

> <PUBCHEM_MOLECULAR_WEIGHT>
368.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(CC1)CCNCC2=CC(=CC=C2)C3=NC4=C(N3)C=C(C=C4)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(CC1)CCNCC2=CC(=CC=C2)C3=NC4=C(N3)C=C(C=C4)Cl

> <PUBCHEM_CACTVS_TPSA>
44

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.1767745

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
14  15  8
14  17  8
15  16  8
16  19  8
17  20  8
19  20  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
4  18  8
4  21  8
5  18  8
5  22  8

$$$$