6526
  -OEChem-05132406212D

 25 24  0     0  0  0  0  0  0999 V2000
    4.5981    0.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571    0.8985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571    0.1015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -1.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -0.9221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6526

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
119

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAADESAgAACCABABAAIAAAAGAAAAAAAAAAAAAAAAAEAAAIAAAAIAAAAAAAAAAAAAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1-ethyl-1-methyl-propyl) carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
carbamic acid 3-methylpentan-3-yl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-methylpentan-3-yl carbamate

> <PUBCHEM_IUPAC_NAME>
3-methylpentan-3-yl carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methylpentan-3-yl carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbamic acid (1-ethyl-1-methyl-propyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H15NO2/c1-4-7(3,5-2)10-6(8)9/h4-5H2,1-3H3,(H2,8,9)

> <PUBCHEM_IUPAC_INCHIKEY>
SLWGJZPKHAXZQL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.5

> <PUBCHEM_EXACT_MASS>
145.110278721

> <PUBCHEM_MOLECULAR_FORMULA>
C7H15NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
145.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)(CC)OC(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)(CC)OC(=O)N

> <PUBCHEM_CACTVS_TPSA>
52.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
145.110278721

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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

$$$$