3654103
  -OEChem-04272400252D

 56 59  0     1  0  0  0  0  0999 V2000
    2.0000   -4.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -0.2500    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
    4.5981    1.7500    0.0000 C   0  0  3  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
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    6.3301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  8  1  0  0  0  0
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  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6  9  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 10  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 11  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 41  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
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 15 21  1  0  0  0  0
 15 43  1  0  0  0  0
 16 22  1  0  0  0  0
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 18 24  2  0  0  0  0
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 19 47  1  0  0  0  0
 20 26  2  0  0  0  0
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 21 27  2  0  0  0  0
 21 49  1  0  0  0  0
 22 28  2  0  0  0  0
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 23 27  1  0  0  0  0
 23 51  1  0  0  0  0
 24 28  1  0  0  0  0
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 26 29  1  0  0  0  0
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 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3654103

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
451

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAEAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAAABUAAAHgIACAAADR7hmCYwwIMAAgCAAiRCQACCAAAhBwAIiAAIZogKcCLBk5GUYAhkwAHYyAeQwOAOgAAAAAIAAAAAAAAABAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-diphenyl-propan-2-ol

> <PUBCHEM_IUPAC_CAS_NAME>
3-[4-(3-chlorophenyl)-1-piperazinyl]-1,1-diphenyl-2-propanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-diphenylpropan-2-ol

> <PUBCHEM_IUPAC_NAME>
3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-diphenylpropan-2-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-diphenyl-propan-2-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[4-(3-chlorophenyl)piperazino]-1,1-diphenyl-propan-2-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H27ClN2O/c26-22-12-7-13-23(18-22)28-16-14-27(15-17-28)19-24(29)25(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,18,24-25,29H,14-17,19H2

> <PUBCHEM_IUPAC_INCHIKEY>
QJHCTHPYUOXOGM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
406.1811912

> <PUBCHEM_MOLECULAR_FORMULA>
C25H27ClN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
406.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1CC(C(C2=CC=CC=C2)C3=CC=CC=C3)O)C4=CC(=CC=C4)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1CC(C(C2=CC=CC=C2)C3=CC=CC=C3)O)C4=CC(=CC=C4)Cl

> <PUBCHEM_CACTVS_TPSA>
26.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
406.1811912

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  15  8
12  17  8
13  16  8
13  18  8
14  19  8
14  20  8
15  21  8
16  22  8
17  23  8
18  24  8
19  25  8
8  2  3
20  26  8
21  27  8
22  28  8
23  27  8
24  28  8
25  29  8
26  29  8

$$$$