16195939
  -OEChem-05052413292D

 63 65  0     1  0  0  0  0  0999 V2000
    9.0101    5.1876    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0203    5.3975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203    7.3975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7523    8.3975    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.1543    2.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9904    1.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3180    1.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632    1.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9904    2.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3180    2.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632    2.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    1.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3688    0.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4812    0.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1542    3.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203    4.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8863    5.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8863    6.8975    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7523    7.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6183    8.8975    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8863    8.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6183    9.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8863    9.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7523   10.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4844    8.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5829    1.2664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256    1.8052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291    0.4088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6010    2.3070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2025    2.9973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1060    2.9973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075    2.3070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1195    2.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    1.8798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7843    0.6489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242    0.6489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    0.2077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2881    0.3773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9422    4.4801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5437    3.7898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2323    3.8149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308    4.5052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0983    5.3149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4969    6.0052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3494    6.5875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9644    6.8149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3629    7.5052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6183    8.2775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757    9.0052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6742    8.3149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2289    9.7898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8304   10.4801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6742   10.4801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757    9.7898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1508   10.8725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3538   10.8724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1744    7.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0213    8.0875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7944    8.9344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4833    7.0875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0101    5.1876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 63  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 62  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 22  1  0  0  0  0
 20 25  1  0  0  0  0
 20 50  1  0  0  0  0
 21 23  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 24  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 24  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16195939

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
383

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAEAAAAAAAAAAAAAAAAAAAAAAA8YMGCAAAAAAAAAAAAHgAACAAADzzhgAYCAAMABgAAAAAAAAAAAAAAAAAAAAAIAAADEAIAgAAGAAAGAACTAAGQwPAPAAAAAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[2-(1-adamantyl)ethoxy]-3-(2-methyl-1-piperidyl)propan-2-ol;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2-(1-adamantyl)ethoxy]-3-(2-methyl-1-piperidinyl)-2-propanol;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[2-(1-adamantyl)ethoxy]-3-(2-methylpiperidin-1-yl)propan-2-ol;hydrochloride

> <PUBCHEM_IUPAC_NAME>
1-[2-(1-adamantyl)ethoxy]-3-(2-methylpiperidin-1-yl)propan-2-ol;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2-(1-adamantyl)ethoxy]-3-(2-methylpiperidin-1-yl)propan-2-ol;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[2-(1-adamantyl)ethoxy]-3-(2-methylpiperidino)propan-2-ol;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H37NO2.ClH/c1-16-4-2-3-6-22(16)14-20(23)15-24-7-5-21-11-17-8-18(12-21)10-19(9-17)13-21;/h16-20,23H,2-15H2,1H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
JFFOAHOTZQQBAM-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
371.2591071

> <PUBCHEM_MOLECULAR_FORMULA>
C21H38ClNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
372.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCCCN1CC(COCCC23CC4CC(C2)CC(C4)C3)O.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCCCN1CC(COCCC23CC4CC(C2)CC(C4)C3)O.Cl

> <PUBCHEM_CACTVS_TPSA>
32.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
371.2591071

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
20  25  3
18  3  3

$$$$