6603145
  -OEChem-05112406102D

 46 47  0     0  0  0  0  0  0999 V2000
    3.6487    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    3.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    6.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7935    7.2356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4614    6.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    8.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4399    6.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0827    8.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7506    7.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8150    7.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5044    6.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259    5.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    4.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    4.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    4.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    3.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9350    6.1637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6926    5.9161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0836    8.8058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4904    8.2735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4605    6.0779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0537    6.6102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6091    8.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8514    8.9676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2975    7.3560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1331    8.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7945    7.6491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2012    7.1168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    5.4592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182    5.9916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3814    4.3295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6912    4.7280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.7374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.4974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619    2.9414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6088    2.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8358    3.5614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6487    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 46  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  1  0  0  0  0
 18 39  1  0  0  0  0
 19 22  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  2  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6603145

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
351

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAEAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAEgB8AAAHgAAAAAADATBmAQyBsMABECIAqBSAAACCAAkIAAIiAEOCMgMJj6MtRqGOWCk4BGIqYeb2eKOgAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2-ethylbenzofuran-3-yl)-3-(1-piperidyl)propan-1-one;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2-ethyl-3-benzofuranyl)-3-(1-piperidinyl)-1-propanone;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2-ethyl-1-benzofuran-3-yl)-3-piperidin-1-ylpropan-1-one;hydrochloride

> <PUBCHEM_IUPAC_NAME>
1-(2-ethyl-1-benzofuran-3-yl)-3-piperidin-1-ylpropan-1-one;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2-ethyl-1-benzofuran-3-yl)-3-piperidin-1-yl-propan-1-one;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2-ethylbenzofuran-3-yl)-3-piperidino-propan-1-one;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H23NO2.ClH/c1-2-16-18(14-8-4-5-9-17(14)21-16)15(20)10-13-19-11-6-3-7-12-19;/h4-5,8-9H,2-3,6-7,10-13H2,1H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
RMWHLDJPEVHXRW-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
321.1495567

> <PUBCHEM_MOLECULAR_FORMULA>
C18H24ClNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
321.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C(C2=CC=CC=C2O1)C(=O)CCN3CCCCC3.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C(C2=CC=CC=C2O1)C(=O)CCN3CCCCC3.Cl

> <PUBCHEM_CACTVS_TPSA>
33.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
321.1495567

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  14  8
13  15  8
14  16  8
14  18  8
16  19  8
18  21  8
19  22  8
2  15  8
2  16  8
21  22  8

$$$$