139590227
  -OEChem-04082401352D

 35 36  0     1  0  0  0  0  0999 V2000
    6.3961   -1.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0000   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260    0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260   -1.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0196    1.2037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2214    1.1944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188   -1.9646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1429    0.1047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7411    0.7945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -3.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 17  1  0  0  0  0
  2 35  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  1  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
139590227

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
427

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAgQAAAAAAAAACAAAAAGgAACAAADQSAgAACCAAAAgCIAqDSCAAAAAAgAAAACAEAAEgIBBIAAQAAUAAEgAAIkQOIyPCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4R)-4-isopropyl-6-oxo-3,4,7,8-tetrahydro-2H-naphthalene-1-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(4R)-6-oxo-4-propan-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>R</I>)-6-oxo-4-propan-2-yl-3,4,7,8-tetrahydro-2<I>H</I>-naphthalene-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(4R)-6-oxo-4-propan-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4R)-6-oxidanylidene-4-propan-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4R)-4-isopropyl-6-keto-3,4,7,8-tetrahydro-2H-naphthalene-1-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18O3/c1-8(2)10-5-6-12(14(16)17)11-4-3-9(15)7-13(10)11/h7-8,10H,3-6H2,1-2H3,(H,16,17)/t10-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
REMXGBXOFDECAF-SNVBAGLBSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
234.125594432

> <PUBCHEM_MOLECULAR_FORMULA>
C14H18O3

> <PUBCHEM_MOLECULAR_WEIGHT>
234.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1CCC(=C2C1=CC(=O)CC2)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)[C@H]1CCC(=C2C1=CC(=O)CC2)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
234.125594432

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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

> <PUBCHEM_BONDANNOTATIONS>
4  6  5

$$$$