44143084
  -OEChem-04242416112D

 56 58  0     1  0  0  0  0  0999 V2000
    3.7320   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -1.5547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    0.0547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870   -2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.8600   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5655   -2.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9192   -3.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9803   -2.3774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4800   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4377   -3.3182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -2.8393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6934   -2.1048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4577   -2.8355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5051   -3.7110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3806   -3.6636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 18  1  0  0  0  0
  2 24  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  2  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 41  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  2  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 49  1  0  0  0  0
 23 26  2  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 27  2  0  0  0  0
 25 54  1  0  0  0  0
 26 27  1  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44143084

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
428

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgAQAAAADDzhngY31rfMFACgAyRjZACCiC0xMqAJ2KA+fJiNbqLE+duWPCju0BvK6Cew0AMOAEAAAgQAACAAgAAECAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-benzyl-1-isopropyl-6-[1-(methoxymethyl)propoxy]benzimidazol-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
6-(1-methoxybutan-2-yloxy)-N-(phenylmethyl)-1-propan-2-yl-4-benzimidazolamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-benzyl-6-(1-methoxybutan-2-yloxy)-1-propan-2-ylbenzimidazol-4-amine

> <PUBCHEM_IUPAC_NAME>
N-benzyl-6-(1-methoxybutan-2-yloxy)-1-propan-2-ylbenzimidazol-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-(1-methoxybutan-2-yloxy)-N-(phenylmethyl)-1-propan-2-yl-benzimidazol-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzyl-[1-isopropyl-6-[1-(methoxymethyl)propoxy]benzimidazol-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H29N3O2/c1-5-18(14-26-4)27-19-11-20(23-13-17-9-7-6-8-10-17)22-21(12-19)25(15-24-22)16(2)3/h6-12,15-16,18,23H,5,13-14H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZUOWQBNCRQTFJD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
367.22597718

> <PUBCHEM_MOLECULAR_FORMULA>
C22H29N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
367.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(COC)OC1=CC(=C2C(=C1)N(C=N2)C(C)C)NCC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(COC)OC1=CC(=C2C(=C1)N(C=N2)C(C)C)NCC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
48.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
367.22597718

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
10  11  8
11  14  8
12  17  3
21  22  8
21  23  8
22  25  8
23  26  8
25  27  8
26  27  8
3  13  8
3  6  8
4  13  8
4  8  8
6  10  8
6  8  8
8  9  8
9  14  8

$$$$