55182
  -OEChem-05231319332D

 56 56  0     1  0  0  0  0  0999 V2000
    0.0000    0.6200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.8700    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    6.3700    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    8.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301   10.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    3.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    5.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    2.6200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4641    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875    4.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860    3.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5422    3.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407    4.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860    5.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875    5.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407    5.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5422    5.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2520    7.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535    6.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5422    6.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407    7.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    3.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    3.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4082    8.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8067    8.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 56  1  0  0  0  0
  3 55  1  0  0  0  0
  4 17  1  0  0  0  0
  4 28  1  0  0  0  0
  5 29  1  0  0  0  0
  5 54  1  0  0  0  0
  6 29  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  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 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 22  1  0  0  0  0
 18 43  1  0  0  0  0
 19 23  2  0  0  0  0
 19 44  1  0  0  0  0
 20 24  1  0  0  0  0
 20 45  1  0  0  0  0
 21 25  2  0  0  0  0
 21 46  1  0  0  0  0
 22 26  2  0  0  0  0
 22 47  1  0  0  0  0
 23 26  1  0  0  0  0
 23 48  1  0  0  0  0
 24 27  2  0  0  0  0
 24 49  1  0  0  0  0
 25 27  1  0  0  0  0
 25 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 29  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55182

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
443

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAGAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgIACAAADCrhmCYwCIMABgCIAiDSCAKCAAAgBQAIiABIBogLYCKBkxWXIAhggACbiAcQgMAOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-[4-[(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]ethoxy]acetic acid;dihydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-[4-[(4-chlorophenyl)-phenylmethyl]-1-piperazinyl]ethoxy]acetic acid;dihydrochloride

> <PUBCHEM_IUPAC_NAME>
2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid;dihydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-[4-[(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]ethoxy]ethanoic acid;dihydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-[4-[(4-chlorophenyl)-phenyl-methyl]piperazino]ethoxy]acetic acid;dihydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25ClN2O3.2ClH/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26;;/h1-9,21H,10-16H2,(H,25,26);2*1H

> <PUBCHEM_IUPAC_INCHIKEY>
PGLIUCLTXOYQMV-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
460.108726

> <PUBCHEM_MOLECULAR_FORMULA>
C21H27Cl3N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
461.80968

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl.Cl.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl.Cl.Cl

> <PUBCHEM_CACTVS_TPSA>
53

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
460.108726

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  16  3
15  18  8
15  19  8
16  20  8
16  21  8
18  22  8
19  23  8
20  24  8
21  25  8
22  26  8
23  26  8
24  27  8
25  27  8

$$$$