
 CHEMBL52630

 47 47  0  0  0  0  0  0  0  0999 V2000
    0.9715    1.2990    1.8358 C   0  0  0  0  0
    2.4870    1.2164    1.9324 C   0  0  0  0  0
    3.1617    1.9755    0.7899 C   0  0  0  0  0
    4.6876    1.8985    0.8859 C   0  0  0  0  0
    5.3509    2.6013   -0.3048 C   0  0  0  0  0
    6.8634    2.5846   -0.2262 C   0  0  0  0  0
    7.6197    3.7556   -0.0521 C   0  0  0  0  0
    9.0136    3.6793    0.0589 C   0  0  0  0  0
    9.6678    2.4511   -0.0772 C   0  0  0  0  0
    8.9370    1.2843   -0.3088 C   0  0  0  0  0
    7.5374    1.3571   -0.3593 C   0  0  0  0  0
    9.5575   -0.0569   -0.4922 C   0  0  0  0  0
    8.9336   -1.0619   -0.1519 O   0  0  0  0  0
   10.9182   -0.1625   -1.1281 C   0  0  0  0  0
   11.0289    2.4079    0.0440 O   0  0  0  0  0
    6.9256    4.9328    0.0367 O   0  0  0  0  0
    7.5915    6.1077   -0.4314 C   0  0  0  0  0
    6.5557    7.0246   -1.0823 C   0  0  0  0  0
    6.0075    6.4149   -2.3778 C   0  0  0  0  0
    4.9945    7.3374   -3.0531 C   0  0  0  0  0
    4.5065    6.7498   -4.3072 C   0  0  0  0  0
    4.1264    6.2853   -5.3027 N   0  0  0  0  0
    0.5078    0.7433    2.6569 H   0  0  0  0  0
    0.6143    0.8723    0.8930 H   0  0  0  0  0
    0.6309    2.3377    1.8936 H   0  0  0  0  0
    2.7905    0.1632    1.9096 H   0  0  0  0  0
    2.8098    1.6267    2.8961 H   0  0  0  0  0
    2.8466    3.0260    0.8100 H   0  0  0  0  0
    2.8325    1.5579   -0.1695 H   0  0  0  0  0
    4.9953    0.8463    0.9226 H   0  0  0  0  0
    5.0214    2.3591    1.8242 H   0  0  0  0  0
    4.9733    3.6278   -0.3702 H   0  0  0  0  0
    5.0500    2.1155   -1.2420 H   0  0  0  0  0
    9.5917    4.5742    0.2627 H   0  0  0  0  0
    6.9637    0.4436   -0.5167 H   0  0  0  0  0
   11.0549    0.6086   -1.8913 H   0  0  0  0  0
   10.9979   -1.1308   -1.6324 H   0  0  0  0  0
   11.6961   -0.0957   -0.3643 H   0  0  0  0  0
   11.3663    3.2887    0.2790 H   0  0  0  0  0
    8.3733    5.8864   -1.1685 H   0  0  0  0  0
    8.0443    6.6123    0.4291 H   0  0  0  0  0
    7.0197    7.9935   -1.2997 H   0  0  0  0  0
    5.7259    7.1965   -0.3864 H   0  0  0  0  0
    5.5362    5.4470   -2.1666 H   0  0  0  0  0
    6.8393    6.2140   -3.0658 H   0  0  0  0  0
    5.4576    8.3086   -3.2628 H   0  0  0  0  0
    4.1496    7.5204   -2.3796 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 16  1  0  0  0
  8  9  2  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 15  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 35  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 20 47  1  0  0  0
 21 22  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL52630

>  <PubChem CID>
14820065

>  <Formula>
C18H25NO3

>  <Molecular Weight>
303.402000

>  <IUPAC Name>
5-(4-acetyl-5-hydroxy-2-pentylphenoxy)pentanenitrile

>  <XlogP>
4.600

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCC1=C(C=C(C(=C1)C(=O)C)O)OCCCCC#N

>  <Isomeric SMILES>
CCCCCC1=C(C=C(C(=C1)C(=O)C)O)OCCCCC#N

>  <InChI Std. ID>
InChI=1S/C18H25NO3/c1-3-4-6-9-15-12-16(14(2)20)17(21)13-18(15)22-11-8-5-7-10-19/h12-13,21H,3-9,11H2,1-2H3

>  <InChI Key>
DXLPKDYAGSXCRM-UHFFFAOYSA-N

