20266
  -OEChem-05102418572D

 45 44  0     1  0  0  0  0  0999 V2000
    7.7331   -0.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.5490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5490    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5010    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010   -1.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0261    0.7155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0261   -0.0815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    0.4259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.4259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -1.5240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -1.5240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -1.7251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380   -1.1051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4760    0.7845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4760    1.5815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0380    2.3590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1910    2.5860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    1.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    0.4259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326    0.4259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987   -1.0240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957   -1.0240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.1690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617    0.4259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6647    0.4259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6192   -1.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662   -0.8590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2392   -0.0121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.0710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  2  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 38  1  0  0  0  0
  6 17  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20266

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
284

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAADgDhgAYCCALABAAIAAAAGAAAAAAAAAAAAIAIAAEAAAIAgAAMAAAFFgAAAACAAAANAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-(carbamoyloxymethyl)-2-methyl-pentyl] N-butylcarbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-butylcarbamic acid [2-(carbamoyloxymethyl)-2-methylpentyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-(carbamoyloxymethyl)-2-methylpentyl] <I>N</I>-butylcarbamate

> <PUBCHEM_IUPAC_NAME>
[2-(carbamoyloxymethyl)-2-methylpentyl] N-butylcarbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-(aminocarbonyloxymethyl)-2-methyl-pentyl] N-butylcarbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-butylcarbamic acid [2-(carbamoyloxymethyl)-2-methyl-pentyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H26N2O4/c1-4-6-8-15-12(17)19-10-13(3,7-5-2)9-18-11(14)16/h4-10H2,1-3H3,(H2,14,16)(H,15,17)

> <PUBCHEM_IUPAC_INCHIKEY>
PRBORDFJHHAISJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.4

> <PUBCHEM_EXACT_MASS>
274.18925731

> <PUBCHEM_MOLECULAR_FORMULA>
C13H26N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
274.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCNC(=O)OCC(C)(CCC)COC(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCNC(=O)OCC(C)(CCC)COC(=O)N

> <PUBCHEM_CACTVS_TPSA>
90.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
274.18925731

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
7  11  3

$$$$