
 CHEMBL137163

 47 48  0  0  0  0  0  0  0  0999 V2000
    0.7872   -2.9851   -4.3465 C   0  0  0  0  0
   -0.6338   -3.1540   -3.8893 C   0  0  0  0  0
    0.4371   -2.7777   -2.8934 C   0  0  0  0  0
    0.4516   -1.4108   -2.2714 C   0  0  0  0  0
    1.7814   -0.7798   -2.3181 N   0  0  0  0  0
    2.8020   -1.5654   -1.6117 C   0  0  0  0  0
    4.1775   -0.8884   -1.6810 C   0  0  0  0  0
    4.1588    0.5528   -1.1458 C   0  0  0  0  0
    3.0260    1.3150   -1.8446 C   0  0  0  0  0
    1.6869    0.5831   -1.7644 C   0  0  0  0  0
    4.0733    0.5492    0.3907 C   0  0  0  0  0
    3.9931    1.9227    1.0315 C   0  0  0  0  0
    2.9040    2.4718    1.2174 O   0  0  0  0  0
    5.2381    2.5941    1.4996 C   0  0  0  0  0
    6.4831    2.3712    0.9070 C   0  0  0  0  0
    7.6156    3.0441    1.3831 C   0  0  0  0  0
    7.5187    3.9637    2.4307 C   0  0  0  0  0
    6.2851    4.1262    3.0637 C   0  0  0  0  0
    5.1457    3.4721    2.5849 C   0  0  0  0  0
    8.6731    4.5305    2.9803 N   0  0  0  0  0
   -0.8639    3.4167    2.4777 O   0  0  0  0  0
    1.3510   -3.8740   -4.6042 H   0  0  0  0  0
    1.0366   -2.1136   -4.9411 H   0  0  0  0  0
   -1.0373   -4.1591   -3.8424 H   0  0  0  0  0
   -1.3520   -2.4040   -4.2005 H   0  0  0  0  0
    0.7416   -3.5432   -2.1882 H   0  0  0  0  0
    0.0873   -1.4859   -1.2388 H   0  0  0  0  0
   -0.2591   -0.7719   -2.8115 H   0  0  0  0  0
    2.9116   -2.5521   -2.0760 H   0  0  0  0  0
    2.5126   -1.7352   -0.5676 H   0  0  0  0  0
    4.9111   -1.4903   -1.1313 H   0  0  0  0  0
    4.5117   -0.8739   -2.7272 H   0  0  0  0  0
    5.1011    1.0331   -1.4336 H   0  0  0  0  0
    2.9232    2.3273   -1.4399 H   0  0  0  0  0
    3.2922    1.4424   -2.9030 H   0  0  0  0  0
    1.3332    0.5619   -0.7258 H   0  0  0  0  0
    0.9560    1.1633   -2.3416 H   0  0  0  0  0
    4.9311    0.0107    0.8135 H   0  0  0  0  0
    3.1939   -0.0056    0.7399 H   0  0  0  0  0
    6.6066    1.6873    0.0746 H   0  0  0  0  0
    8.5808    2.8454    0.9231 H   0  0  0  0  0
    6.1963    4.7700    3.9353 H   0  0  0  0  0
    4.1901    3.6359    3.0792 H   0  0  0  0  0
    8.5016    5.3807    3.5092 H   0  0  0  0  0
    9.4327    4.6446    2.3160 H   0  0  0  0  0
    0.0350    3.0538    2.4095 H   0  0  0  0  0
   -0.8905    4.0772    1.7689 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 16 17  2  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 42  1  0  0  0
 19 43  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
 21 46  1  0  0  0
 21 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL137163

>  <PubChem CID>
44357781

>  <Formula>
C17H26N2O2

>  <Molecular Weight>
290.407000

>  <IUPAC Name>
1-(4-aminophenyl)-2-[1-(cyclopropylmethyl)piperidin-4-yl]ethanone;hydrate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC1CN2CCC(CC2)CC(=O)C3=CC=C(C=C3)N.O

>  <Isomeric SMILES>
C1CC1CN2CCC(CC2)CC(=O)C3=CC=C(C=C3)N.O

>  <InChI Std. ID>
InChI=1S/C17H24N2O.H2O/c18-16-5-3-15(4-6-16)17(20)11-13-7-9-19(10-8-13)12-14-1-2-14;/h3-6,13-14H,1-2,7-12,18H2;1H2

>  <InChI Key>
FOOHJEYAFQHHPO-UHFFFAOYSA-N

