62349
 OpenBabel05082101102D

 30 30  0  0  1  0  0  0  0  0999 V2000
    4.6137   -0.9566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2965   -1.1462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7127   -0.5227    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4902    0.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1137    1.2341    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1137    1.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309   -1.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7372    0.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5476    2.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5146   -0.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799   -2.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7821   -1.1388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1036    0.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9316    0.1832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7298    1.3035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516    1.8385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5551    1.5031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4461   -1.5328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2958    0.1832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237    0.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1062    1.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8166    2.6936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9890    2.4040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2265   -0.2037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229   -0.5543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7735   -1.3580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4668   -2.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1723   -2.7481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6930   -2.0426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  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  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  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 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62349

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
163

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABIAAAAAAAAAAGgAAAAAADRSggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGIyOCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
7-isopropyl-4-methyl-oxepan-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
4-methyl-7-propan-2-yl-2-oxepanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-methyl-7-propan-2-yloxepan-2-one

>  <PUBCHEM_IUPAC_NAME>
4-methyl-7-propan-2-yloxepan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methyl-7-propan-2-yl-oxepan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-isopropyl-4-methyl-oxepan-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
GGAXPLCKKANQED-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.7

>  <PUBCHEM_EXACT_MASS>
170.13068

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H18O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
170.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC(OC(=O)C1)C(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC(OC(=O)C1)C(C)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
170.13068

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
3  7  3
5  9  3

$$$$
