53968399
  -OEChem-05142407592D

 20 20  0     0  0  0  0  0  0999 V2000
    2.8660    2.1900    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  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>
53968399

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
132

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgQQAAAADACgmAIwAIBABACEAiBCAAACAAAgAAEIiAAACIkIJiKAMRiIMAAkwAEIqAeAwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
O-benzyl carbamothioate

> <PUBCHEM_IUPAC_CAS_NAME>
carbamothioic acid O-(phenylmethyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>O</I>-benzyl carbamothioate

> <PUBCHEM_IUPAC_NAME>
O-benzyl carbamothioate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
O-(phenylmethyl) carbamothioate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
thiocarbamic acid O-benzyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H9NOS/c9-8(11)10-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,11)

> <PUBCHEM_IUPAC_INCHIKEY>
JPWQSSQOIDBJBI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.8

> <PUBCHEM_EXACT_MASS>
167.04048508

> <PUBCHEM_MOLECULAR_FORMULA>
C8H9NOS

> <PUBCHEM_MOLECULAR_WEIGHT>
167.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)COC(=S)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)COC(=S)N

> <PUBCHEM_CACTVS_TPSA>
67.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
167.04048508

> <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

$$$$