17339307
  -OEChem-06202408572D

 46 48  0     0  0  0  0  0  0999 V2000
    2.4440   -4.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8469    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7866   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3881    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2319    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3881   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7866   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2319   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2319   -2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334   -3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200    2.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200   -0.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  6  1  0  0  0  0
  2 34  1  0  0  0  0
  3 13  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 25  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 35  1  0  0  0  0
 15 20  1  0  0  0  0
 15 36  1  0  0  0  0
 16 21  2  0  0  0  0
 16 37  1  0  0  0  0
 17 22  2  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 23  2  0  0  0  0
 19 41  1  0  0  0  0
 20 24  2  0  0  0  0
 20 42  1  0  0  0  0
 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17339307

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
390

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgIACAAADUfBmEQwAIMAAgCIAiFSEAACAAAgAAAIiAAICIhIJiKAkRDEcAAkxgGImAewwOAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-1-[4-[hydroxy(diphenyl)methyl]-1-piperidyl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-1-[4-[hydroxy(diphenyl)methyl]-1-piperidinyl]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]ethanone

> <PUBCHEM_IUPAC_NAME>
2-chloro-1-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-1-[4-[oxidanyl(diphenyl)methyl]piperidin-1-yl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-1-[4-[hydroxy(diphenyl)methyl]piperidino]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22ClNO2/c21-15-19(23)22-13-11-18(12-14-22)20(24,16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18,24H,11-15H2

> <PUBCHEM_IUPAC_INCHIKEY>
AKSVCARXZKHCSI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
343.1339066

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22ClNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
343.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C(=O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C(=O)CCl

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
343.1339066

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
11  14  8
11  16  8
12  15  8
12  17  8
14  19  8
15  20  8
16  21  8
17  22  8
19  23  8
20  24  8
21  23  8
22  24  8

$$$$
