6286867
  -OEChem-05251314212D

 47 49  0     0  0  0  0  0  0999 V2000
    2.8660   -6.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 18  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 18  1  0  0  0  0
  5 20  1  0  0  0  0
  5 43  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 16  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  2  0  0  0  0
 14 38  1  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  2  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  2  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
 24 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6286867

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
460

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgIQAAAACArBkCQywIPAAACIACVSUACCAAAhBwAIiAAIZsgIYCLBk5GUIAhglADIyUcQAAAAAABAAAAAAAAAAIAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-N-(4-chlorophenyl)-3-(4-phenylpiperazin-1-yl)but-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-N-(4-chlorophenyl)-3-(4-phenyl-1-piperazinyl)-2-butenamide

> <PUBCHEM_IUPAC_NAME>
(E)-N-(4-chlorophenyl)-3-(4-phenylpiperazin-1-yl)but-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-N-(4-chlorophenyl)-3-(4-phenylpiperazin-1-yl)but-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-N-(4-chlorophenyl)-3-(4-phenylpiperazino)but-2-enamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22ClN3O/c1-16(15-20(25)22-18-9-7-17(21)8-10-18)23-11-13-24(14-12-23)19-5-3-2-4-6-19/h2-10,15H,11-14H2,1H3,(H,22,25)/b16-15+

> <PUBCHEM_IUPAC_INCHIKEY>
VARYDMUNFODDJZ-FOCLMDBBSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
355.14514

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22ClN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
355.86118

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CC(=O)NC1=CC=C(C=C1)Cl)N2CCN(CC2)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=C\C(=O)NC1=CC=C(C=C1)Cl)/N2CCN(CC2)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
35.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
355.14514

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
11  13  8
11  14  8
13  16  8
14  17  8
16  19  8
17  19  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8

$$$$