52107935
  -OEChem-04232407052D

 50 52  0     1  0  0  0  0  0999 V2000
    4.6318    1.1653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -4.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531    3.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.4801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.0895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -3.1508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.2848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320   -1.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -3.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    1.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746    2.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854    1.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6067    3.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176    2.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6282    3.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -4.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637    4.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819   -2.2848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5359   -0.8216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3715   -0.0416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7742    0.5068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9385   -0.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988   -1.7288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719   -0.8818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249   -1.1088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -3.6878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.0948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7928    1.1140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7993    4.1937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7109    2.3198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2142    3.8596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -4.6368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8819   -4.0168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -3.3968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1531    3.8242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7564    4.6062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9744    4.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 20  1  0  0  0  0
  2 19  1  0  0  0  0
  2 26  1  0  0  0  0
  3 19  2  0  0  0  0
  4 21  1  0  0  0  0
  4 27  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  9  7  1  1  0  0  0
  7 19  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  2  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  2  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  2  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52107935

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
478

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgAQAAAACCzhlwYz3rfMFACoASZifACCiC0hMqAJ2KA+/JmPbqLEuZuXOCrs1hPa6CeQQAAAAAAAAAAAQCAAAAAAAACAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl N-[(1R)-1-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]ethyl]carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(1R)-1-[1-[2-(2-methoxyphenoxy)ethyl]-2-benzimidazolyl]ethyl]carbamic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl <I>N</I>-[(1<I>R</I>)-1-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]ethyl]carbamate

> <PUBCHEM_IUPAC_NAME>
methyl N-[(1R)-1-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]ethyl]carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl N-[(1R)-1-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]ethyl]carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(1R)-1-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]ethyl]carbamic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23N3O4/c1-14(21-20(24)26-3)19-22-15-8-4-5-9-16(15)23(19)12-13-27-18-11-7-6-10-17(18)25-2/h4-11,14H,12-13H2,1-3H3,(H,21,24)/t14-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DLRVIEWBLQIAND-CQSZACIVSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
369.16885622

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
369.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=NC2=CC=CC=C2N1CCOC3=CC=CC=C3OC)NC(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](C1=NC2=CC=CC=C2N1CCOC3=CC=CC=C3OC)NC(=O)OC

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
369.16885622

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
10  12  8
10  15  8
12  16  8
15  17  8
16  18  8
17  18  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
5  10  8
5  8  8
6  12  8
6  8  8
9  7  5

$$$$