67892851
  -OEChem-05102407472D

 57 58  0     1  0  0  0  0  0999 V2000
    7.1962   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    1.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1244    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4579    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6104    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3704    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0324    0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4124    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1233    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 21  1  0  0  0  0
  2 11  2  0  0  0  0
  3 18  2  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  6  0  0  0
  4 27  1  0  0  0  0
  5 11  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 12  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 13  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 14  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 15  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 16  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 22  2  0  0  0  0
 17 51  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 52  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 53  1  0  0  0  0
 23 25  1  0  0  0  0
 23 54  1  0  0  0  0
 24 26  2  0  0  0  0
 24 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67892851

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
390

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgAAAAAADQzhngY+hpIIFACoA7R3RACCiCA1IiAI2CE+bNgMJvrEtZuGOajkwBHI6ceY2eOeIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R)-1-[6-(4-hexoxyphenyl)-3-pyridyl]-3-methyl-pentan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3R)-1-[6-(4-hexoxyphenyl)-3-pyridinyl]-3-methyl-1-pentanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>R</I>)-1-[6-(4-hexoxyphenyl)pyridin-3-yl]-3-methylpentan-1-one

> <PUBCHEM_IUPAC_NAME>
(3R)-1-[6-(4-hexoxyphenyl)pyridin-3-yl]-3-methylpentan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R)-1-[6-(4-hexoxyphenyl)pyridin-3-yl]-3-methyl-pentan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R)-1-[6-(4-hexoxyphenyl)-3-pyridyl]-3-methyl-pentan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H31NO2/c1-4-6-7-8-15-26-21-12-9-19(10-13-21)22-14-11-20(17-24-22)23(25)16-18(3)5-2/h9-14,17-18H,4-8,15-16H2,1-3H3/t18-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YFAAIBPGGLLOPZ-GOSISDBHSA-N

> <PUBCHEM_XLOGP3_AA>
6.3

> <PUBCHEM_EXACT_MASS>
353.235479232

> <PUBCHEM_MOLECULAR_FORMULA>
C23H31NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
353.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCOC1=CC=C(C=C1)C2=NC=C(C=C2)C(=O)CC(C)CC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCOC1=CC=C(C=C1)C2=NC=C(C=C2)C(=O)C[C@H](C)CC

> <PUBCHEM_CACTVS_TPSA>
39.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.235479232

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
15  17  8
15  19  8
17  22  8
18  22  8
20  23  8
20  24  8
21  25  8
21  26  8
23  25  8
24  26  8
3  18  8
3  19  8
4  7  6

$$$$