3356
 Wcorina  10100417233D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 48 49  0     1  0  0  0  0  0999 V2000
    0.3179    3.8930    1.1623 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2961    3.9053   -1.1221 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647    4.1851    0.0029 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4721   -6.6732   -1.1617 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4996   -6.6766    1.1227 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524   -6.8909   -0.0435 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5131    1.2071    0.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163    1.3531    0.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0721   -4.1420   -0.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9004   -1.9346    1.1827 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6459   -0.7035    0.0335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0723   -1.0094    0.0554 C   0  0  3  0  0  0  0  0  0  0  0  0
   -7.4063   -0.2729    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5472   -1.2938    0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3186   -2.2746    1.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9581   -2.9531    1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9276    0.0058    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4911   -0.0086    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003   -0.7229    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1709   -2.1198    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422   -2.7824   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112   -0.6830   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311   -2.0632   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479    2.0191    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3593   -4.7625   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269    3.5330    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1923   -6.2834   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0645   -1.5702   -0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4094    0.2992    1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5407    0.4023   -0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4957   -0.7766    0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5685   -1.8395   -0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3361   -1.7340    2.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1048   -3.0296    1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9462   -3.5048    0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7861   -3.6415    2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9868   -2.3624    1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9880    0.6263    0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0053    0.6364   -0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6283   -1.6733    0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0938   -2.6805    0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1392   -0.1307   -0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1757   -2.5868   -0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8173    1.7291    0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8003    1.7386   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989   -4.4561   -0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9204   -4.4587    0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 28  1  0  0  0  0
  6 28  1  0  0  0  0
  7 18  2  0  0  0  0
  8 20  1  0  0  0  0
  8 25  1  0  0  0  0
  9 22  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 38  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3356

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
500

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7McAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHwAQAAAADCzhmBYwBoLABACIAiFSEACCCAAkIAAIiIEODMgMZjaEtRuWOWjm9hGIqYf6yDCOAQABAAAIAAACAAIAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-piperidylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-piperidinylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide

> <PUBCHEM_IUPAC_NAME>
N-(piperidin-2-ylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(piperidin-2-ylmethyl)-2,5-bis[2,2,2-tris(fluoranyl)ethoxy]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-piperidylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
DJBNUMBKLMJRSA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.8

> <PUBCHEM_EXACT_MASS>
414.137812

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20F6N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
414.342719

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
59.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.137812

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  17  3
19  20  8
19  21  8
20  23  8
21  22  8
22  24  8
23  24  8

$$$$