
 CHEMBL2326200

 51 52  0  0  0  0  0  0  0  0999 V2000
    3.2304   -0.2041   -3.8124 C   0  0  0  0  0
    4.5591   -0.0833   -3.0883 C   0  0  0  0  0
    4.9480    1.3596   -2.8264 C   0  0  0  0  0
    4.2455    2.3203   -3.1180 O   0  0  0  0  0
    6.1824    1.4747   -2.2243 N   0  0  0  0  0
    6.7591    2.7584   -1.8739 C   0  0  0  0  0
    6.3578    3.1829   -0.4615 C   0  0  0  0  0
    6.9926    4.5129   -0.0301 C   0  0  0  0  0
    8.5099    4.4969   -0.0280 C   0  0  0  0  0
    9.2789    5.3310   -0.8615 C   0  0  0  0  0
   10.6731    5.2155   -0.8715 C   0  0  0  0  0
   11.3101    4.2792   -0.0569 C   0  0  0  0  0
   10.5681    3.4723    0.8025 C   0  0  0  0  0
    9.1766    3.5857    0.8188 C   0  0  0  0  0
   11.2983    2.5746    1.5307 O   0  0  0  0  0
   10.7217    2.1501    2.7600 C   0  0  0  0  0
    8.6791    6.2861   -1.7431 C   0  0  0  0  0
    8.1537    7.0538   -2.5058 C   0  0  0  0  0
    7.4853    7.8977   -3.4451 C   0  0  0  0  0
    6.7836    7.3115   -4.5049 C   0  0  0  0  0
    6.1159    8.1115   -5.4320 C   0  0  0  0  0
    6.1569    9.5011   -5.2897 C   0  0  0  0  0
    6.8550   10.0890   -4.2325 C   0  0  0  0  0
    7.5213    9.2858   -3.3075 C   0  0  0  0  0
    5.3989    7.6620   -6.5071 O   0  0  0  0  0
    5.3003    6.2505   -6.6637 C   0  0  0  0  0
    2.9845   -1.2564   -3.9852 H   0  0  0  0  0
    3.2648    0.3029   -4.7824 H   0  0  0  0  0
    2.4210    0.2450   -3.2276 H   0  0  0  0  0
    5.3455   -0.5526   -3.6903 H   0  0  0  0  0
    4.5020   -0.6073   -2.1277 H   0  0  0  0  0
    6.6838    0.6361   -1.9612 H   0  0  0  0  0
    6.4414    3.5106   -2.6041 H   0  0  0  0  0
    7.8432    2.6363   -1.9583 H   0  0  0  0  0
    6.6186    2.3877    0.2479 H   0  0  0  0  0
    5.2662    3.2846   -0.4087 H   0  0  0  0  0
    6.6566    4.7580    0.9858 H   0  0  0  0  0
    6.5966    5.3099   -0.6677 H   0  0  0  0  0
   11.2729    5.8450   -1.5255 H   0  0  0  0  0
   12.3926    4.1844   -0.0877 H   0  0  0  0  0
    8.5803    2.9459    1.4616 H   0  0  0  0  0
   11.4473    1.5006    3.2593 H   0  0  0  0  0
    9.8139    1.5603    2.6013 H   0  0  0  0  0
   10.5281    3.0062    3.4148 H   0  0  0  0  0
    6.7732    6.2289   -4.5807 H   0  0  0  0  0
    5.6370   10.1300   -6.0085 H   0  0  0  0  0
    6.8758   11.1709   -4.1319 H   0  0  0  0  0
    8.0617    9.7468   -2.4845 H   0  0  0  0  0
    4.6872    6.0536   -7.5481 H   0  0  0  0  0
    4.8026    5.7903   -5.8035 H   0  0  0  0  0
    6.2856    5.8043   -6.8363 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 17  1  0  0  0
 11 12  2  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 16 42  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 18  3  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 23 24  2  0  0  0
 23 47  1  0  0  0
 24 48  1  0  0  0
 25 26  1  0  0  0
 26 49  1  0  0  0
 26 50  1  0  0  0
 26 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2326200

>  <PubChem CID>
71508232

>  <Formula>
C22H25NO3

>  <Molecular Weight>
351.446000

>  <IUPAC Name>
N-[3-[5-methoxy-2-[2-(3-methoxyphenyl)ethynyl]phenyl]propyl]propanamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCC(=O)NCCCC1=C(C=CC(=C1)OC)C#CC2=CC(=CC=C2)OC

>  <Isomeric SMILES>
CCC(=O)NCCCC1=C(C=CC(=C1)OC)C#CC2=CC(=CC=C2)OC

>  <InChI Std. ID>
InChI=1S/C22H25NO3/c1-4-22(24)23-14-6-8-19-16-21(26-3)13-12-18(19)11-10-17-7-5-9-20(15-17)25-2/h5,7,9,12-13,15-16H,4,6,8,14H2,1-3H3,(H,23,24)

>  <InChI Key>
ABJOHSLYSRTJAR-UHFFFAOYSA-N

