547499
  -OEChem-05112401082D

 37 39  0     1  0  0  0  0  0999 V2000
    4.5390    1.4301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -0.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092   -1.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368   -1.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819   -1.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092   -0.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368   -0.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819   -0.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8876   -2.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730    0.9301    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8070    1.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070    2.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1016   -1.7009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3444   -1.1622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478   -2.5586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1198   -0.6603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7212    0.0299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247    0.0299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2262   -0.6603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383   -0.3920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885   -1.0875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3030   -2.3185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430   -2.3185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782   -2.9674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4127   -2.7597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188   -1.6101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068   -2.5901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730    1.5501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1964    1.5378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5949    0.8475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390    2.0501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0760    1.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4270    2.4301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070    3.0501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1870    2.4301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
547499

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
192

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByAAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGAAAAAAAAAAAAAHAAQAAAADyjBAAQCAABAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAIAgAAAAAAAEAAAAAEQgMAPAAAAAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(1-adamantyl)propan-1-amine

> <PUBCHEM_IUPAC_CAS_NAME>
1-(1-adamantyl)-1-propanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(1-adamantyl)propan-1-amine

> <PUBCHEM_IUPAC_NAME>
1-(1-adamantyl)propan-1-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(1-adamantyl)propan-1-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(1-adamantyl)propylamine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H23N/c1-2-12(14)13-6-9-3-10(7-13)5-11(4-9)8-13/h9-12H,2-8,14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
RKPSOUZGYPZAHW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
193.183049738

> <PUBCHEM_MOLECULAR_FORMULA>
C13H23N

> <PUBCHEM_MOLECULAR_WEIGHT>
193.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C12CC3CC(C1)CC(C3)C2)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C12CC3CC(C1)CC(C3)C2)N

> <PUBCHEM_CACTVS_TPSA>
26

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
193.183049738

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
12  1  3

$$$$