60703
  -OEChem-04262405012D

 47 49  0     1  0  0  0  0  0999 V2000
    3.4030   -5.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  1  0  0  0  0
  3 41  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  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 25  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 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 39  1  0  0  0  0
 16 20  2  0  0  0  0
 16 40  1  0  0  0  0
 17 22  1  0  0  0  0
 17 42  1  0  0  0  0
 18 23  2  0  0  0  0
 18 43  1  0  0  0  0
 19 21  2  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 22 24  2  0  0  0  0
 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60703

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
359

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IQAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHwIACAAADRbhmC4wAIMAAgCAAiBCAAACAAAgBQAIiAAICogKNiKBkxGEcAAkwAGYmAeQwOAOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-chlorophenyl)-2-[4-[(4-fluorophenyl)methyl]-1-piperidyl]ethanol

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-chlorophenyl)-2-[4-[(4-fluorophenyl)methyl]-1-piperidinyl]ethanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-chlorophenyl)-2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethanol

> <PUBCHEM_IUPAC_NAME>
1-(4-chlorophenyl)-2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-chlorophenyl)-2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-chlorophenyl)-2-[4-(4-fluorobenzyl)piperidino]ethanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23ClFNO/c21-18-5-3-17(4-6-18)20(24)14-23-11-9-16(10-12-23)13-15-1-7-19(22)8-2-15/h1-8,16,20,24H,9-14H2

> <PUBCHEM_IUPAC_INCHIKEY>
GGUSQTSTQSHJAH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
347.1452202

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23ClFNO

> <PUBCHEM_MOLECULAR_WEIGHT>
347.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1CC2=CC=C(C=C2)F)CC(C3=CC=C(C=C3)Cl)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1CC2=CC=C(C=C2)F)CC(C3=CC=C(C=C3)Cl)O

> <PUBCHEM_CACTVS_TPSA>
23.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
347.1452202

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
13  15  8
13  16  8
14  17  8
14  18  8
15  19  8
16  20  8
17  22  8
18  23  8
19  21  8
20  21  8
22  24  8
23  24  8
12  3  3

$$$$