1415427
 Wcorina  10100417213D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 45 47  0     0  0  0  0  0  0999 V2000
   -2.2343    1.5199    0.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0201    1.4756   -0.1200 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1072    0.1833   -1.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9419    1.7021   -1.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7295   -0.4773   -1.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144    0.0068   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2406    2.2108   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8383   -0.3241   -2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1101   -1.7995   -2.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1868    2.1359    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1924    3.6095    0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1834   -2.7202   -3.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2886   -2.2320   -1.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327   -4.0735   -2.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5379   -3.5852   -1.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563    4.3635   -0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2374    4.2523    0.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089   -4.5060   -2.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563    5.7382   -0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2486    5.6276    1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2034    6.3696    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2092    7.8716    0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6867   -0.0671   -0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225    2.1704   -1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3416    1.9517   -2.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1406   -0.2071   -2.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8471   -1.5601   -1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5547   -0.3408    0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035   -0.3826   -0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0316    3.2758   -0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808    2.0431    0.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188   -0.1529   -3.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7819    0.2101   -2.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2645   -2.3823   -3.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0147   -1.5126   -1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7084   -4.7929   -3.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4588   -3.9232   -1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9003    3.8719   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5083    3.6743    1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8035   -5.5633   -2.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9016    6.3228   -0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4898    6.1263    1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8321    8.1651    1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1911    8.2272    0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6086    8.3089   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 13 35  1  0  0  0  0
 14 18  2  0  0  0  0
 14 36  1  0  0  0  0
 15 18  1  0  0  0  0
 15 37  1  0  0  0  0
 16 19  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  2  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  2  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1415427

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
345

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgAAAAAADQDBmAQyAIMAAACIAiFSEACCAAAkAAAIiAEIBMgIIDKAlRGEIQhghgCIiYcYiMCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-benzyl-1-piperidyl)-(p-tolyl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
(4-methylphenyl)-[4-(phenylmethyl)-1-piperidinyl]methanone

> <PUBCHEM_IUPAC_NAME>
(4-benzylpiperidin-1-yl)-(4-methylphenyl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-methylphenyl)-[4-(phenylmethyl)piperidin-1-yl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-benzylpiperidino)-(p-tolyl)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23NO/c1-16-7-9-19(10-8-16)20(22)21-13-11-18(12-14-21)15-17-5-3-2-4-6-17/h2-10,18H,11-15H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
DVOLWKZEIDCCES-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
293.177964

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23NO

> <PUBCHEM_MOLECULAR_WEIGHT>
293.40272

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C(=O)N2CCC(CC2)CC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C(=O)N2CCC(CC2)CC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
20.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
293.177964

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  16  8
11  17  8
12  14  8
13  15  8
14  18  8
15  18  8
16  19  8
17  20  8
19  21  8
20  21  8
9  12  8
9  13  8

$$$$