67932536
  -OEChem-05092409002D

 69 71  0     0  0  0  0  0  0999 V2000
    6.0991    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    9.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    9.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    8.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    6.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    7.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6613    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6613    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9326    5.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297    5.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8078    7.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4092    8.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5263    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8546    6.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531    6.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297    8.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9326    8.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    7.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953    5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4662    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953    8.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1982    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4662    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1982    7.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    8.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790   10.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    9.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    9.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    8.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    7.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0991    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 69  1  0  0  0  0
  2 15  2  0  0  0  0
  3 29  1  0  0  0  0
  3 34  1  0  0  0  0
  4 31  1  0  0  0  0
  4 35  1  0  0  0  0
  5 33  1  0  0  0  0
  5 36  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 12  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
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 13 18  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 46  1  0  0  0  0
 17 22  1  0  0  0  0
 17 47  1  0  0  0  0
 18 23  2  0  0  0  0
 18 48  1  0  0  0  0
 19 24  2  0  0  0  0
 19 49  1  0  0  0  0
 20 27  2  3  0  0  0
 20 50  1  0  0  0  0
 21 25  2  0  0  0  0
 21 51  1  0  0  0  0
 22 26  2  0  0  0  0
 22 52  1  0  0  0  0
 23 25  1  0  0  0  0
 23 53  1  0  0  0  0
 24 26  1  0  0  0  0
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 26 56  1  0  0  0  0
 27 28  1  0  0  0  0
 27 57  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 58  1  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
 32 59  1  0  0  0  0
 34 60  1  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
 35 63  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
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 36 67  1  0  0  0  0
 36 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67932536

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
648

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAEAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAAABUAAAHgAAAAAADCzBmAYyBoMABACIAiFSEACCCAAgIAAIiAAOjMgNZyKEsRuUMCplxhWKqYeQ4PwOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-benzhydrylpiperazin-1-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-(diphenylmethyl)-1-piperazinyl]-3-(2,3,4-trimethoxyphenyl)-2-propen-1-one;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-benzhydrylpiperazin-1-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one;hydrochloride

> <PUBCHEM_IUPAC_NAME>
1-(4-benzhydrylpiperazin-1-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-(diphenylmethyl)piperazin-1-yl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-benzhydrylpiperazino)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H32N2O4.ClH/c1-33-25-16-14-24(28(34-2)29(25)35-3)15-17-26(32)30-18-20-31(21-19-30)27(22-10-6-4-7-11-22)23-12-8-5-9-13-23;/h4-17,27H,18-21H2,1-3H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
NEFJXFQLIFCPKJ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
508.2128852

> <PUBCHEM_MOLECULAR_FORMULA>
C29H33ClN2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
509.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C(=C(C=C1)C=CC(=O)N2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)OC)OC.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C(=C(C=C1)C=CC(=O)N2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)OC)OC.Cl

> <PUBCHEM_CACTVS_TPSA>
51.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
508.2128852

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  16  8
13  18  8
14  17  8
14  19  8
16  21  8
17  22  8
18  23  8
19  24  8
20  27  1
21  25  8
22  26  8
23  25  8
24  26  8
28  29  8
28  30  8
29  31  8
30  32  8
31  33  8
32  33  8

$$$$