2724126
  -OEChem-04262417522D

 29 29  0     0  0  0  0  0  0999 V2000
    3.8660   -1.5000    0.0000 O   0  4  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3520    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951   -1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7690   -0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 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
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  RAD  1   1   2
M  END
> <PUBCHEM_COMPOUND_CID>
2724126

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
136

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByIAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHAAEAAAADIiBAAACAAIQAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAIAgAAEAAAAAACAAAEQgEAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H18NO/c1-8(2)6-5-7-9(3,4)10(8)11/h5-7H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
QYTDEUPAUMOIOP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.4

> <PUBCHEM_EXACT_MASS>
156.138839198

> <PUBCHEM_MOLECULAR_FORMULA>
C9H18NO

> <PUBCHEM_MOLECULAR_WEIGHT>
156.25

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

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

> <PUBCHEM_CACTVS_TPSA>
4.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
156.138839198

> <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

$$$$