23724216
  -OEChem-05092401572D

 60 62  0     0  0  0  0  0  0999 V2000
   10.5390    5.6200    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    3.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    5.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4050    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4050    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4050    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4050    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3304    4.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7289    3.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8850    3.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2836    4.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7289    5.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3304    5.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2836    5.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8850    5.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5949    7.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1964    6.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4779    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    3.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    3.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    8.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9420    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9420    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9420    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    9.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9420    8.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    4.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 32  1  0  0  0  0
  2 59  1  0  0  0  0
  3 33  1  0  0  0  0
  3 60  1  0  0  0  0
  4 32  2  0  0  0  0
  5 33  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 42  1  0  0  0  0
 13 16  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 17 45  1  0  0  0  0
 18 24  1  0  0  0  0
 18 46  1  0  0  0  0
 19 25  2  0  0  0  0
 19 47  1  0  0  0  0
 20 26  2  0  0  0  0
 20 48  1  0  0  0  0
 21 29  2  0  0  0  0
 22 30  1  0  0  0  0
 22 49  1  0  0  0  0
 23 27  2  0  0  0  0
 23 50  1  0  0  0  0
 24 28  2  0  0  0  0
 24 51  1  0  0  0  0
 25 27  1  0  0  0  0
 25 52  1  0  0  0  0
 26 28  1  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 31  1  0  0  0  0
 29 56  1  0  0  0  0
 30 31  2  0  0  0  0
 30 57  1  0  0  0  0
 31 58  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23724216

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
476

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OQAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAAABUAAAHwAACAAADCjBmAwwCIMAAgCIAiDSCAKCAAAgAAAIiABIBIgJYCKAkRGUIAhggACJiAcQgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-benzhydryl-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-(diphenylmethyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-benzhydryl-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid

> <PUBCHEM_IUPAC_NAME>
1-benzhydryl-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(diphenylmethyl)-4-[(2-fluorophenyl)methyl]piperazine;ethanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-benzhydryl-4-(2-fluorobenzyl)piperazine;oxalic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H25FN2.C2H2O4/c25-23-14-8-7-13-22(23)19-26-15-17-27(18-16-26)24(20-9-3-1-4-10-20)21-11-5-2-6-12-21;3-1(4)2(5)6/h1-14,24H,15-19H2;(H,3,4)(H,5,6)

> <PUBCHEM_IUPAC_INCHIKEY>
NHAMBKFTZPQBLY-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
450.19548551

> <PUBCHEM_MOLECULAR_FORMULA>
C26H27FN2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
450.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1CC2=CC=CC=C2F)C(C3=CC=CC=C3)C4=CC=CC=C4.C(=O)(C(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1CC2=CC=CC=C2F)C(C3=CC=CC=C3)C4=CC=CC=C4.C(=O)(C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
81.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
450.19548551

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  17  8
14  19  8
15  18  8
15  20  8
16  21  8
16  22  8
17  23  8
18  24  8
19  25  8
20  26  8
21  29  8
22  30  8
23  27  8
24  28  8
25  27  8
26  28  8
29  31  8
30  31  8

$$$$