
 CHEMBL2205715

 44 47  0  0  0  0  0  0  0  0999 V2000
   -0.9316    1.0693    1.2877 C   0  0  0  0  0
    0.5876    0.8242    1.2866 C   0  0  0  0  0
    1.1709    1.2973   -0.0553 C   0  0  0  0  0
    0.5350    0.5115   -1.2183 C   0  0  0  0  0
   -0.9870    0.7652   -1.2007 C   0  0  0  0  0
   -1.5889    0.2932    0.1344 C   0  0  0  0  0
   -1.3089   -1.2082    0.3164 C   0  0  0  0  0
    0.2110   -1.4722    0.3074 C   0  0  0  0  0
    0.8539   -0.6806    1.4614 C   0  0  0  0  0
    0.7834   -1.0141   -1.0629 C   0  0  0  0  0
    2.2669   -1.3861   -1.2803 C   0  0  0  0  0
    2.4487   -2.8342   -1.1985 N   0  0  0  0  0
    3.8366   -3.2209   -1.4283 C   0  0  0  0  0
    3.9845   -4.7201   -1.3196 C   0  0  0  0  0
    3.8758   -5.5343   -2.4567 C   0  0  0  0  0
    3.9800   -6.9230   -2.3477 C   0  0  0  0  0
    4.1884   -7.5061   -1.0982 C   0  0  0  0  0
    4.2878   -6.7119    0.0429 C   0  0  0  0  0
    4.1803   -5.3239   -0.0684 C   0  0  0  0  0
    4.3404   -9.5729   -0.9353 I   0  0  0  0  0
   -1.3616    0.7530    2.2461 H   0  0  0  0  0
   -1.1387    2.1413    1.1845 H   0  0  0  0  0
    1.0510    1.3806    2.1092 H   0  0  0  0  0
    0.9777    2.3697   -0.1849 H   0  0  0  0  0
    2.2598    1.1799   -0.0559 H   0  0  0  0  0
    0.9476    0.8641   -2.1708 H   0  0  0  0  0
   -1.1895    1.8336   -1.3450 H   0  0  0  0  0
   -1.4650    0.2370   -2.0350 H   0  0  0  0  0
   -2.6699    0.4711    0.1371 H   0  0  0  0  0
   -1.7933   -1.7800   -0.4850 H   0  0  0  0  0
   -1.7429   -1.5584    1.2613 H   0  0  0  0  0
    0.3801   -2.5439    0.4589 H   0  0  0  0  0
    0.4396   -1.0208    2.4187 H   0  0  0  0  0
    1.9319   -0.8701    1.5079 H   0  0  0  0  0
    0.2143   -1.5246   -1.8548 H   0  0  0  0  0
    2.9076   -0.8972   -0.5405 H   0  0  0  0  0
    2.5784   -1.0284   -2.2698 H   0  0  0  0  0
    1.8541   -3.3003   -1.8824 H   0  0  0  0  0
    4.4969   -2.7454   -0.6919 H   0  0  0  0  0
    4.1763   -2.8921   -2.4185 H   0  0  0  0  0
    3.7028   -5.0897   -3.4342 H   0  0  0  0  0
    3.8916   -7.5342   -3.2420 H   0  0  0  0  0
    4.4398   -7.1551    1.0233 H   0  0  0  0  0
    4.2379   -4.7094    0.8280 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  2 23  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 32  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 16 17  2  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 43  1  0  0  0
 19 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2205715

>  <PubChem CID>
71450537

>  <Formula>
C18H24IN

>  <Molecular Weight>
381.301000

>  <IUPAC Name>
1-(2-adamantyl)-N-[(4-iodophenyl)methyl]methanamine

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
C1C2CC3CC1CC(C2)C3CNCC4=CC=C(C=C4)I

>  <Isomeric SMILES>
C1C2CC3CC1CC(C2)C3CNCC4=CC=C(C=C4)I

>  <InChI Std. ID>
InChI=1S/C18H24IN/c19-17-3-1-12(2-4-17)10-20-11-18-15-6-13-5-14(8-15)9-16(18)7-13/h1-4,13-16,18,20H,5-11H2

>  <InChI Key>
AIBMIAMAEIKRTM-UHFFFAOYSA-N

