11722
  -OEChem-04192405522D

 10  9  0     0  0  0  0  0  0999 V2000
    4.2690    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11722

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
42.9

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBCMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAFgAQAAAAAAAAAAICCABABAAIAAAAGAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
carbamic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl carbamate

> <PUBCHEM_IUPAC_NAME>
methyl carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbamic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2H5NO2/c1-5-2(3)4/h1H3,(H2,3,4)

> <PUBCHEM_IUPAC_INCHIKEY>
GTCAXTIRRLKXRU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.7

> <PUBCHEM_EXACT_MASS>
75.032028402

> <PUBCHEM_MOLECULAR_FORMULA>
C2H5NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
75.07

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)N

> <PUBCHEM_CACTVS_TPSA>
52.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
75.032028402

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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

$$$$