25429
  -OEChem-04232403132D

 23 24  0     0  0  0  0  0  0999 V2000
    7.7619   -0.6970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.5630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.9737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.6357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.1690    0.0000 N   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
    3.7320   -0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.1690    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
    2.8660   -0.8310    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
    2.0000   -0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    1.5630    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
    2.8660   -1.4510    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
    1.4631   -0.6410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    0.7059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7249   -1.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719   -2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7988   -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 14  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25429

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
222

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQAAAACAiBFgIz2LbJlACoASRifACCgC2hEqAJmSAwdJmIaKLAmZGUIAhokQJIyCcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
TWFZGCMQGLPBSX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.5

> <PUBCHEM_EXACT_MASS>
191.069476538

> <PUBCHEM_MOLECULAR_FORMULA>
C9H9N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
191.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)NC1=NC2=CC=CC=C2N1

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)NC1=NC2=CC=CC=C2N1

> <PUBCHEM_CACTVS_TPSA>
67

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
191.069476538

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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  12  8
11  12  8
3  6  8
3  8  8
4  7  8
4  8  8
6  7  8
6  9  8
7  10  8
9  11  8

$$$$
