17755137
  -OEChem-05062420592D

 50 53  0     0  0  0  0  0  0999 V2000
    9.7942    1.1690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4221   -0.6970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9221   -1.5630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3385    0.9737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3385   -0.6357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9221    0.1690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9221    0.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4221   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9221   -1.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.7890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5311    1.5630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.4510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1233   -0.6410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.6410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.9790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.4510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2321    0.7059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.4510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3852   -1.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2321   -2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4591   -1.2530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 25  1  0  0  0  0
  2 31  1  0  0  0  0
  3 23  2  0  0  0  0
  4 25  2  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 33  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  2  0  0  0  0
  7 15  1  0  0  0  0
  7 25  1  0  0  0  0
  7 40  1  0  0  0  0
  8 18  1  0  0  0  0
  8 23  1  0  0  0  0
  8 41  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 42  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 43  1  0  0  0  0
 27 29  2  0  0  0  0
 27 44  1  0  0  0  0
 28 30  2  0  0  0  0
 28 45  1  0  0  0  0
 29 30  1  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
 31 48  1  0  0  0  0
 31 49  1  0  0  0  0
 31 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17755137

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
607

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgAQAAAACAyBlgIz3rbJlACoASRifACCiC2hMqAJmSA2fJmMbqLEuZuWOCju1RtI6CewUAMAAEAAAgAAACAAgAAEAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl N-[6-[4-(phenylcarbamoylamino)phenoxy]-1H-benzimidazol-2-yl]carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-[6-[4-[[anilino(oxo)methyl]amino]phenoxy]-1H-benzimidazol-2-yl]carbamic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl <I>N</I>-[6-[4-(phenylcarbamoylamino)phenoxy]-1<I>H</I>-benzimidazol-2-yl]carbamate

> <PUBCHEM_IUPAC_NAME>
methyl N-[6-[4-(phenylcarbamoylamino)phenoxy]-1H-benzimidazol-2-yl]carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl N-[6-[4-(phenylcarbamoylamino)phenoxy]-1H-benzimidazol-2-yl]carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[6-[4-(phenylcarbamoylamino)phenoxy]-1H-benzimidazol-2-yl]carbamic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H19N5O4/c1-30-22(29)27-20-25-18-12-11-17(13-19(18)26-20)31-16-9-7-15(8-10-16)24-21(28)23-14-5-3-2-4-6-14/h2-13H,1H3,(H2,23,24,28)(H2,25,26,27,29)

> <PUBCHEM_IUPAC_INCHIKEY>
LSYSLIJSKJGOJX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.6

> <PUBCHEM_EXACT_MASS>
417.14370410

> <PUBCHEM_MOLECULAR_FORMULA>
C22H19N5O4

> <PUBCHEM_MOLECULAR_WEIGHT>
417.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)NC1=NC2=C(N1)C=C(C=C2)OC3=CC=C(C=C3)NC(=O)NC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)NC1=NC2=C(N1)C=C(C=C2)OC3=CC=C(C=C3)NC(=O)NC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
417.14370410

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
10  11  8
10  12  8
11  14  8
12  13  8
13  16  8
14  16  8
17  19  8
17  20  8
18  21  8
18  22  8
19  21  8
20  22  8
24  26  8
24  27  8
26  28  8
27  29  8
28  30  8
29  30  8
5  10  8
5  15  8
6  11  8
6  15  8

$$$$