2082
  -OEChem-05082405492D

 33 34  0     0  0  0  0  0  0999 V2000
    4.5981    1.1690    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   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
    7.1962    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
    5.4641    0.6690    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
    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
    3.7320    0.6690    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
    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
   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
    6.3301    1.7890    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
    6.3301   -1.4510    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
    4.9272   -0.6410    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
    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  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  2  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2082

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
291

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgQQAAAACAiFVgKz2bbJlAioASRifACCgC2hGrAJmTgwdJmIaKLgmZGUIAxokQJoyCcQAAAAAAQAACAAACAACAAAQAAAQAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
HXHWSAZORRCQMX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.9

> <PUBCHEM_EXACT_MASS>
265.08849790

> <PUBCHEM_MOLECULAR_FORMULA>
C12H15N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
265.33

> <PUBCHEM_REFERENCE_STANDARDIZATION>
Bypass - this structure was created from CID 2082

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC

> <PUBCHEM_CACTVS_TPSA>
92.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
265.08849790

> <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>
11  14  8
4  12  8
4  7  8
5  12  8
5  8  8
7  10  8
7  8  8
8  11  8
9  10  8
9  14  8

$$$$