44143070
  -OEChem-04272400242D

 54 56  0     1  0  0  0  0  0999 V2000
    3.4030   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9473   -2.3047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9473   -0.6953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2579   -3.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5309   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2364   -3.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5901   -3.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6512   -3.1274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1509   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1086   -4.0681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8431   -3.5893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3643   -2.8548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -3.5855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760   -4.4610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0515   -4.4136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    5.3100    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 48  1  0  0  0  0
  3 22  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  2  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  6 44  1  0  0  0  0
  7 28  1  0  0  0  0
  7 53  1  0  0  0  0
  7 54  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 29  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 30  1  0  0  0  0
 12 18  1  0  0  0  0
 13 18  2  0  0  0  0
 14 31  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  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 49  1  0  0  0  0
 25 27  2  0  0  0  0
 25 50  1  0  0  0  0
 26 28  2  0  0  0  0
 26 51  1  0  0  0  0
 27 28  1  0  0  0  0
 27 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44143070

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
510

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgAQCAAADDzhngY31rfMFgCoAyVzdACCiC01MqAJ2CE+fNiNfrLE/duWfSju1BvL6ae42QOeCEAAAgQAACAQgAAECAAAQAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26N4O3/c1-4-16(11-26)28-17-9-18(20-19(10-17)25(12-23-20)13(2)3)24-21(27)14-5-7-15(22)8-6-14/h5-10,12-13,16,26H,4,11,22H2,1-3H3,(H,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
XYKOOESWACXXHW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
382.20049070

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
382.5

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

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

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
382.20049070

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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
4  14  8
4  9  8
5  10  8
5  14  8
9  10  8
9  11  8

$$$$