10387
  -OEChem-11242522342D

 18 18  0     0  0  0  0  0  0999 V2000
    4.5981    2.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10387

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
130

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwMAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIAAAAADACgmAIwCIAABACIAiBKCAACAAAgAAAIiAAACIgIJiKAMRiAMAAkwAEIqAeAwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
benzyl carbonochloridate

> <PUBCHEM_IUPAC_CAS_NAME>
carbonochloridic acid (phenylmethyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
benzyl carbonochloridate

> <PUBCHEM_IUPAC_NAME>
benzyl carbonochloridate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(phenylmethyl) carbonochloridate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
chlorocarbonic acid benzyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H7ClO2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2

> <PUBCHEM_IUPAC_INCHIKEY>
HSDAJNMJOMSNEV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3

> <PUBCHEM_EXACT_MASS>
170.0134572

> <PUBCHEM_MOLECULAR_FORMULA>
C8H7ClO2

> <PUBCHEM_MOLECULAR_WEIGHT>
170.59

> <PUBCHEM_SMILES>
C1=CC=C(C=C1)COC(=O)Cl

> <PUBCHEM_CONNECTIVITY_SMILES>
C1=CC=C(C=C1)COC(=O)Cl

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
170.0134572

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
4  6  8
4  7  8
6  8  8
7  9  8
8  10  8
9  10  8

$$$$
