44143067
  -OEChem-05112406192D

 56 58  0     1  0  0  0  0  0999 V2000
    3.4030   -2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9473   -2.1497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9473   -0.5403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2579   -3.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5309   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.3450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2364   -3.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5901   -3.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6512   -2.9724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1509   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399   -3.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1086   -3.9132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8431   -3.4343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3643   -2.6998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -3.4305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760   -4.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0515   -4.2586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -3.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -3.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -3.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -3.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -4.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -4.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210    5.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810    5.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 20  1  0  0  0  0
  2 49  1  0  0  0  0
  3 22  2  0  0  0  0
  4 26  1  0  0  0  0
  4 29  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  2  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  7 45  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 12 18  1  0  0  0  0
 13 18  2  0  0  0  0
 14 32  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 50  1  0  0  0  0
 25 27  2  0  0  0  0
 25 51  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44143067

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
532

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgAQCAAADDzhngY31rfMFgCoAyVzdACCiC01MqAJ2CE+fNiNfrLE/duWfSju1BvL6ae62BOOAEABAgQAACAAgAIECAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[6-[1-(hydroxymethyl)propoxy]-1-isopropyl-benzimidazol-4-yl]-3-methoxy-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[6-(1-hydroxybutan-2-yloxy)-1-propan-2-yl-4-benzimidazolyl]-3-methoxybenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[6-(1-hydroxybutan-2-yloxy)-1-propan-2-ylbenzimidazol-4-yl]-3-methoxybenzamide

> <PUBCHEM_IUPAC_NAME>
N-[6-(1-hydroxybutan-2-yloxy)-1-propan-2-ylbenzimidazol-4-yl]-3-methoxybenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methoxy-N-[6-(1-oxidanylbutan-2-yloxy)-1-propan-2-yl-benzimidazol-4-yl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[1-isopropyl-6-(1-methylolpropoxy)benzimidazol-4-yl]-3-methoxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H27N3O4/c1-5-16(12-26)29-18-10-19(21-20(11-18)25(13-23-21)14(2)3)24-22(27)15-7-6-8-17(9-15)28-4/h6-11,13-14,16,26H,5,12H2,1-4H3,(H,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
LWMUDICSDMKLIO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
397.20015635

> <PUBCHEM_MOLECULAR_FORMULA>
C22H27N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
397.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(CO)OC1=CC(=C2C(=C1)N(C=N2)C(C)C)NC(=O)C3=CC(=CC=C3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(CO)OC1=CC(=C2C(=C1)N(C=N2)C(C)C)NC(=O)C3=CC(=CC=C3)OC

> <PUBCHEM_CACTVS_TPSA>
85.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
397.20015635

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  12  8
11  13  8
12  18  8
13  18  8
15  19  3
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
5  14  8
5  9  8
6  10  8
6  14  8
9  10  8
9  11  8

$$$$