26596
  -OEChem-05132417542D

 35 36  0     0  0  0  0  0  0999 V2000
   11.2260   -0.6970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260   -1.5630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    0.9737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -0.6357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260    0.1690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1690    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
    5.4641    0.6690    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
    2.8660    1.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1690    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
    5.4641   -0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260    0.1690    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
   10.2260   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7260   -1.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.6440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.6440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.6440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.6440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.6410    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
    8.3350    1.5630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.2059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0360    0.7059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1890   -1.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0360   -2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2629   -1.2530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  2  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  3 28  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  2  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 16  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
26596

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
285

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQAAAADAiBHgIz2LbJlACoAyRifACCgC2hEqAJmSAwdJmIaKLAmZGUIAhokQJIyCcQgIAOCAAAQAAAACAQAACAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl N-(6-butyl-1H-benzimidazol-2-yl)carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-(6-butyl-1H-benzimidazol-2-yl)carbamic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl <I>N</I>-(6-butyl-1<I>H</I>-benzimidazol-2-yl)carbamate

> <PUBCHEM_IUPAC_NAME>
methyl N-(6-butyl-1H-benzimidazol-2-yl)carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl N-(6-butyl-1H-benzimidazol-2-yl)carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(6-butyl-1H-benzimidazol-2-yl)carbamic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H17N3O2/c1-3-4-5-9-6-7-10-11(8-9)15-12(14-10)16-13(17)18-2/h6-8H,3-5H2,1-2H3,(H2,14,15,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
YRWLZFXJFBZBEY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.4

> <PUBCHEM_EXACT_MASS>
247.132076794

> <PUBCHEM_MOLECULAR_FORMULA>
C13H17N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
247.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1=CC2=C(C=C1)N=C(N2)NC(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1=CC2=C(C=C1)N=C(N2)NC(=O)OC

> <PUBCHEM_CACTVS_TPSA>
67

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
247.132076794

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
12  14  8
13  14  8
3  15  8
3  9  8
4  12  8
4  15  8
8  11  8
8  13  8
9  11  8
9  12  8

$$$$