57398410
  -OEChem-05132404382D

 52 55  0     0  0  0  0  0  0999 V2000
    2.0000   -0.5972    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.7925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -2.4019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -1.5972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871    0.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4978    1.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086    0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299    2.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408    1.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8514    2.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -1.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -1.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -2.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -2.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -1.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -2.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -0.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9945    0.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0447    1.5609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8803    2.3408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6822    0.3685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399    0.1209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3563    2.9248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5987    3.1724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9938    1.7325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1582    0.9525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4019   -0.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2375    0.6460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309    3.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2376    2.4783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -0.1942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -3.0002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.4072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379   -0.1942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379   -3.0002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0910   -2.7732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9379   -3.0002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1648   -2.1532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1648   -1.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9379   -0.1942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0910   -0.4212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  3 14  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  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
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 21  2  0  0  0  0
 17 41  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 42  1  0  0  0  0
 20 23  2  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  2  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57398410

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
443

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AAAEAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHAIAAAAADQrBHyQz0LcMEACgAyZiZACCgC0hF6AJ2CA4dpiIaKLBm5GUIAhogALIyCcQgAAOCABAAAIAACAQAIAABAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[6-chloro-1-(cyclohexylmethyl)benzimidazol-2-yl]-N,N-dimethyl-aniline

> <PUBCHEM_IUPAC_CAS_NAME>
4-[6-chloro-1-(cyclohexylmethyl)-2-benzimidazolyl]-N,N-dimethylaniline

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[6-chloro-1-(cyclohexylmethyl)benzimidazol-2-yl]-<I>N</I>,<I>N</I>-dimethylaniline

> <PUBCHEM_IUPAC_NAME>
4-[6-chloro-1-(cyclohexylmethyl)benzimidazol-2-yl]-N,N-dimethylaniline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[6-chloranyl-1-(cyclohexylmethyl)benzimidazol-2-yl]-N,N-dimethyl-aniline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-[6-chloro-1-(cyclohexylmethyl)benzimidazol-2-yl]phenyl]-dimethyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26ClN3/c1-25(2)19-11-8-17(9-12-19)22-24-20-13-10-18(23)14-21(20)26(22)15-16-6-4-3-5-7-16/h8-14,16H,3-7,15H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
LJLZXVXZYIAWHG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.2

> <PUBCHEM_EXACT_MASS>
367.1815255

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26ClN3

> <PUBCHEM_MOLECULAR_WEIGHT>
367.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=CC=C(C=C1)C2=NC3=C(N2CC4CCCCC4)C=C(C=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=CC=C(C=C1)C2=NC3=C(N2CC4CCCCC4)C=C(C=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
21.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
367.1815255

> <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>
12  14  8
12  16  8
14  17  8
15  19  8
15  20  8
16  18  8
17  21  8
18  21  8
19  22  8
2  12  8
2  13  8
20  23  8
22  24  8
23  24  8
3  13  8
3  14  8

$$$$