16196008
  -OEChem-05092415342D

 47 49  0     0  0  0  0  0  0999 V2000
    6.4100    4.5104    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1542    6.8975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8863    8.8975    0.0000 N   0  0  0  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
    1.4632    1.0141    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
    2.9904    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
    1.3180    2.4147    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
    2.1543    1.1464    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
    1.2882    4.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203    5.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882    5.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1542    5.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203    7.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0202    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
    1.3291    0.4088    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
    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
    1.1195    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
    1.1060    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
    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
    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
    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
    3.5572    4.0875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7513    4.0875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5572    5.7075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7513    5.7075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2323    6.8149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308    7.5052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8082    8.9801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4097    8.2898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8863    9.5175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4232    8.5875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4100    4.5104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 47  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  3 45  1  0  0  0  0
  3 46  1  0  0  0  0
  4  8  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 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  2  0  0  0  0
 16 38  1  0  0  0  0
 17 19  2  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16196008

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
304

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IAAEAAAAAAAAAAAAAAAAAAAAAAAwYMGDAAAAAAABAAAAHgAQAAAADwThmAYwBoBABACAAiBCAAACCAAgIAAIiIAGCIgOJiKEMRqDOCCk0BEIqAeAwPAPoAAAAAAAAABAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-(1-adamantyl)phenoxy]ethanamine;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-(1-adamantyl)phenoxy]ethanamine;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-(1-adamantyl)phenoxy]ethanamine;hydrochloride

> <PUBCHEM_IUPAC_NAME>
2-[4-(1-adamantyl)phenoxy]ethanamine;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-(1-adamantyl)phenoxy]ethanamine;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-(1-adamantyl)phenoxy]ethylamine;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H25NO.ClH/c19-5-6-20-17-3-1-16(2-4-17)18-10-13-7-14(11-18)9-15(8-13)12-18;/h1-4,13-15H,5-12,19H2;1H

> <PUBCHEM_IUPAC_INCHIKEY>
BODAFBOWAHRMDD-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
307.1702921

> <PUBCHEM_MOLECULAR_FORMULA>
C18H26ClNO

> <PUBCHEM_MOLECULAR_WEIGHT>
307.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2CC3CC1CC(C2)(C3)C4=CC=C(C=C4)OCCN.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C2CC3CC1CC(C2)(C3)C4=CC=C(C=C4)OCCN.Cl

> <PUBCHEM_CACTVS_TPSA>
35.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
307.1702921

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8

$$$$