65687
  -OEChem-04262402412D

 45 48  0     0  0  0  0  0  0999 V2000
    4.6660   -0.0272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -0.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.0272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1464    1.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2631    2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0066    1.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1232    3.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9950    2.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144    1.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260    0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -0.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -1.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -2.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0641   -0.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7534    0.5479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5504    0.5571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0443    3.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6538    2.4026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2253    0.9572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6158    1.6521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5163    3.5068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7192    3.4976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6068    2.4367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2003    3.1223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1957    1.5875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8051    0.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678   -1.8601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -2.6819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.6819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.6274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.8601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.1944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7562   -1.0379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6022   -0.8077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3720    0.0384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 19  1  0  0  0  0
  2 13  1  0  0  0  0
  2 24  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65687

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
448

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAA8aIEAAAAAAACRQAAAHgAAAAAADATBmAYyBoMABACIAqBSAACCCAAkIAAIiAEODMgMJzaEtRuGOWjn4BWIqYeY7ezOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methoxy-4-(1-piperidylmethyl)xanthen-9-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-methoxy-4-(1-piperidinylmethyl)-9-xanthenone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-methoxy-4-(piperidin-1-ylmethyl)xanthen-9-one

> <PUBCHEM_IUPAC_NAME>
3-methoxy-4-(piperidin-1-ylmethyl)xanthen-9-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methoxy-4-(piperidin-1-ylmethyl)xanthen-9-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methoxy-4-(piperidinomethyl)xanthone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21NO3/c1-23-17-10-9-15-19(22)14-7-3-4-8-18(14)24-20(15)16(17)13-21-11-5-2-6-12-21/h3-4,7-10H,2,5-6,11-13H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
PYSOHOOUXFWCFF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
323.15214353

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
323.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3O2)CN4CCCCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3O2)CN4CCCCC4

> <PUBCHEM_CACTVS_TPSA>
38.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
323.15214353

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1  12  8
1  19  8
11  12  8
11  13  8
12  14  8
13  15  8
14  16  8
14  17  8
15  16  8
17  18  8
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8

$$$$