67158896
  -OEChem-05092402462D

 54 56  0     1  0  0  0  0  0999 V2000
    3.7320   -2.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.2500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.7942    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2500    0.0000 C   0  0  1  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
   10.6603    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.2500    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
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7942   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1742   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4142   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4142   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7942   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1742   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7942   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 26  1  0  0  0  0
  3 13  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 34  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  1  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 14 19  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 20  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 52  1  0  0  0  0
 23 25  2  0  0  0  0
 23 53  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67158896

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
492

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oQAEAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABAAAAHwIQAAAADKrBkCwywIPAAACIACVSUACCAAAhBwAIiIGIZogIYCrB07GUIAhglgDIyAcQAAAAAAAAAAIAAAAAAAAABAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2S)-4-tert-butylpiperazin-2-yl]-[4-(3-chloro-4-fluoro-phenyl)piperazin-1-yl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[(2S)-4-tert-butyl-2-piperazinyl]-[4-(3-chloro-4-fluorophenyl)-1-piperazinyl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>S</I>)-4-<I>tert</I>-butylpiperazin-2-yl]-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]methanone

> <PUBCHEM_IUPAC_NAME>
[(2S)-4-tert-butylpiperazin-2-yl]-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S)-4-tert-butylpiperazin-2-yl]-[4-(3-chloranyl-4-fluoranyl-phenyl)piperazin-1-yl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2S)-4-tert-butylpiperazin-2-yl]-[4-(3-chloro-4-fluoro-phenyl)piperazino]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H28ClFN4O/c1-19(2,3)25-7-6-22-17(13-25)18(26)24-10-8-23(9-11-24)14-4-5-16(21)15(20)12-14/h4-5,12,17,22H,6-11,13H2,1-3H3/t17-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VZLOWRGQVTYOAE-KRWDZBQOSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
382.1935674

> <PUBCHEM_MOLECULAR_FORMULA>
C19H28ClFN4O

> <PUBCHEM_MOLECULAR_WEIGHT>
382.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)N1CCNC(C1)C(=O)N2CCN(CC2)C3=CC(=C(C=C3)F)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)N1CCN[C@@H](C1)C(=O)N2CCN(CC2)C3=CC(=C(C=C3)F)Cl

> <PUBCHEM_CACTVS_TPSA>
38.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
382.1935674

> <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>
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
9  13  5

$$$$