57394873
  -OEChem-04262421402D

 57 61  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
   12.1279   -1.5972    0.0000 O   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
    5.8550    0.1581    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
    6.1279   -1.5972    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
    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
    9.1279   -1.5972    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
    7.6279   -2.4632    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
   10.6279   -0.7312    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
    8.6279   -2.4632    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
    2.8660   -1.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -0.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -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
    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   -3.0002    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
   10.7356   -0.1206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0453   -0.5191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0453   -2.6753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7356   -3.0738    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
    8.9379   -0.1942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2105   -0.5191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5202   -0.1206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5202   -3.0738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2105   -2.6753    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
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 13  2  0  0  0  0
  4 15  1  0  0  0  0
  5 18  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 12  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 26  2  0  0  0  0
 17 43  1  0  0  0  0
 18 24  2  0  0  0  0
 18 25  1  0  0  0  0
 19 29  2  0  0  0  0
 19 44  1  0  0  0  0
 20 24  1  0  0  0  0
 20 45  1  0  0  0  0
 21 25  2  0  0  0  0
 21 46  1  0  0  0  0
 22 27  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 28  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 29  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57394873

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
514

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAEAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAFgB9AAAHgIAAAAADQrhnyYx0LcMFACgAyZiZACCgC0hF6AJ2CA4dpiKaKLBm5GXIAhogALYyCcQgAAOCABAAAIAACAQAIAABAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[4-[6-chloro-1-(cyclohexylmethyl)benzimidazol-2-yl]phenyl]morpholine

> <PUBCHEM_IUPAC_CAS_NAME>
4-[4-[6-chloro-1-(cyclohexylmethyl)-2-benzimidazolyl]phenyl]morpholine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[4-[6-chloro-1-(cyclohexylmethyl)benzimidazol-2-yl]phenyl]morpholine

> <PUBCHEM_IUPAC_NAME>
4-[4-[6-chloro-1-(cyclohexylmethyl)benzimidazol-2-yl]phenyl]morpholine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[4-[6-chloranyl-1-(cyclohexylmethyl)benzimidazol-2-yl]phenyl]morpholine

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H28ClN3O/c25-20-8-11-22-23(16-20)28(17-18-4-2-1-3-5-18)24(26-22)19-6-9-21(10-7-19)27-12-14-29-15-13-27/h6-11,16,18H,1-5,12-15,17H2

> <PUBCHEM_IUPAC_INCHIKEY>
NJRFDPRELYWIJF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
409.1920902

> <PUBCHEM_MOLECULAR_FORMULA>
C24H28ClN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
409.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)CN2C3=C(C=CC(=C3)Cl)N=C2C4=CC=C(C=C4)N5CCOCC5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)CN2C3=C(C=CC(=C3)Cl)N=C2C4=CC=C(C=C4)N5CCOCC5

> <PUBCHEM_CACTVS_TPSA>
30.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.1920902

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  19  8
16  20  8
16  21  8
17  26  8
18  24  8
18  25  8
19  29  8
20  24  8
21  25  8
26  29  8
3  13  8
3  14  8
4  13  8
4  15  8

$$$$