137994
  -OEChem-04242420252D

 30 30  0     0  0  0  0  0  0999 V2000
    3.8660    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.1550    0.0000 O   0  4  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   -1.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    0.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441    0.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    0.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    0.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3520   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951   -1.8310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420   -2.0580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7690   -1.2110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -1.2110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -2.0580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -1.8310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
M  RAD  1   2   2
M  END
> <PUBCHEM_COMPOUND_CID>
137994

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
159

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAECAAADJyhgAICAAIQAgAAAAAAAAAAAAAAAAAgAAAAAAAAEAIAgAAEQAAGAACAAAEQgEAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H18NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h7,11H,5-6H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
UZFMOKQJFYMBGY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
172.133753817

> <PUBCHEM_MOLECULAR_FORMULA>
C9H18NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
172.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CC(CC(N1[O])(C)C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CC(CC(N1[O])(C)C)O)C

> <PUBCHEM_CACTVS_TPSA>
24.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
172.133753817

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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

$$$$