4660557
  -OEChem-04242410442D

 38 41  0     0  0  0  0  0  0999 V2000
    9.0800   -0.0424    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.2163    0.9928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730    0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819   -1.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092    0.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819   -0.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368    0.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8876   -1.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -0.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1822    0.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8893    1.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4410   -0.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8552    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4070   -0.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1141    0.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730    1.3885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1016   -0.8625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478   -1.7202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3444   -0.3238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0820    0.0485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383    0.4464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885   -0.2491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247    0.8683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2262    0.1781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782   -2.1290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4127   -1.9213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3030   -1.4801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430   -1.4801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188   -0.7717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068   -1.7517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0558    1.5917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7288    2.0400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0026   -0.6703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2936    1.6207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5674   -1.0896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  2 34  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  2  0  0  0  0
 15 36  1  0  0  0  0
 16 18  2  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4660557

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
280

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6AAAAEAAAAAAAAAAAAAAAAAAAAAAwYMGDAAAAAAABAAAAHABQAAABrSjBEAQwwILAAACAACRCQACCAAAhAgQIiIAIZKgIICLAkZGEIAhgkADIyhcQgMAOAAAgAAAAAAAQAEQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-bromophenyl)adamantan-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-bromophenyl)-2-adamantanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-bromophenyl)adamantan-2-amine

> <PUBCHEM_IUPAC_NAME>
N-(4-bromophenyl)adamantan-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-bromophenyl)adamantan-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-adamantyl-(4-bromophenyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H20BrN/c17-14-1-3-15(4-2-14)18-16-12-6-10-5-11(8-12)9-13(16)7-10/h1-4,10-13,16,18H,5-9H2

> <PUBCHEM_IUPAC_INCHIKEY>
LWJALJDRFBXHKX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
305.07791

> <PUBCHEM_MOLECULAR_FORMULA>
C16H20BrN

> <PUBCHEM_MOLECULAR_WEIGHT>
306.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2CC3CC1CC(C2)C3NC4=CC=C(C=C4)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C2CC3CC1CC(C2)C3NC4=CC=C(C=C4)Br

> <PUBCHEM_CACTVS_TPSA>
12

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
305.07791

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
13  14  8
13  15  8
14  16  8
15  17  8
16  18  8
17  18  8

$$$$