11378760
 OpenBabel05082101102D

 29 29  0  0  1  0  0  0  0  0999 V2000
    4.2601    2.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202    1.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    1.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    1.8184    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7601    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8541    1.2060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9721   -0.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3707    0.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820    0.3132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835   -0.3771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    3.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536    2.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1061   -1.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5046   -1.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    2.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    1.3178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    0.9197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8160   -1.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -1.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4080   -2.7694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280   -3.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6480   -2.7694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  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
  9 24  1  0  0  0  0
 11 12  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  END
>  <PUBCHEM_COMPOUND_CID>
11378760

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
159

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAAAAAACCjhgAYCCAMABAAIAAAAGAAAAAAAAAAAAAAIAAACAAIAgAANAAAABgCQAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-methyl-3-pentyl-oxazolidin-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
4-methyl-3-pentyl-2-oxazolidinone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-methyl-3-pentyl-1,3-oxazolidin-2-one

>  <PUBCHEM_IUPAC_NAME>
4-methyl-3-pentyl-1,3-oxazolidin-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methyl-3-pentyl-1,3-oxazolidin-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-amyl-4-methyl-oxazolidin-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H17NO2/c1-3-4-5-6-10-8(2)7-12-9(10)11/h8H,3-7H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
BKMQCRXFQNUSTR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.1

>  <PUBCHEM_EXACT_MASS>
171.125929

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H17NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
171.24

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCN1C(COC1=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCN1C(COC1=O)C

>  <PUBCHEM_CACTVS_TPSA>
29.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
171.125929

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
4  9  3

$$$$
