13878421
  -OEChem-04232423102D

 40 40  0     1  0  0  0  0  0999 V2000
    5.4641   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8660   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -5.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -4.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  1 12  1  0  0  0  0
  2 18  1  0  0  0  0
  2 40  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  2  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13878421

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
232

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyDoAABgCIAiDSCAACCAAkIAAIiAEGCMgMJjKENRqCeSCkwBEIuYeI7KzOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(1S)-1-methylheptoxy]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(2S)-octan-2-yl]oxybenzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(2<I>S</I>)-octan-2-yl]oxybenzoic acid

> <PUBCHEM_IUPAC_NAME>
4-[(2S)-octan-2-yl]oxybenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(2S)-octan-2-yl]oxybenzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(1S)-1-methylheptoxy]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H22O3/c1-3-4-5-6-7-12(2)18-14-10-8-13(9-11-14)15(16)17/h8-12H,3-7H2,1-2H3,(H,16,17)/t12-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GFXXRAGQXYXYKY-LBPRGKRZSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
250.15689456

> <PUBCHEM_MOLECULAR_FORMULA>
C15H22O3

> <PUBCHEM_MOLECULAR_WEIGHT>
250.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC(C)OC1=CC=C(C=C1)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC[C@H](C)OC1=CC=C(C=C1)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
250.15689456

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
7  1  6
12  13  8
12  14  8
13  15  8
14  16  8
15  17  8
16  17  8

$$$$