
 CHEMBL1290788

 44 46  0  0  0  0  0  0  0  0999 V2000
    2.6496    1.4569    0.1336 C   0  0  0  0  0
    1.9579    1.1451    1.4770 C   0  0  0  0  0
    1.1995   -0.1082    1.3653 N   0  0  0  0  0
    2.0593   -1.2448    1.0288 C   0  0  0  0  0
    2.7865   -0.9980   -0.3093 C   0  0  0  0  0
    3.5039    0.3136   -0.2902 N   0  0  0  0  0
    4.2770    0.5014   -1.4535 C   0  0  0  0  0
    5.4243   -0.2769   -1.6409 C   0  0  0  0  0
    6.1846   -0.1086   -2.7883 C   0  0  0  0  0
    5.8850    0.7704   -3.7656 N   0  0  0  0  0
    4.7814    1.5191   -3.5714 C   0  0  0  0  0
    3.9650    1.4274   -2.4521 C   0  0  0  0  0
   -0.1208   -0.1450    0.9261 C   0  0  0  0  0
   -0.6077   -1.1379    0.3803 O   0  0  0  0  0
   -0.9805    1.1081    1.1438 C   0  0  0  0  0
   -0.7248    2.1711    0.2369 O   0  0  0  0  0
   -1.2142    1.8849   -1.0772 C   0  0  0  0  0
   -1.1479    3.1256   -1.9365 C   0  0  0  0  0
   -0.8842    3.0163   -3.3103 C   0  0  0  0  0
   -0.8824    4.1493   -4.1270 C   0  0  0  0  0
   -1.1539    5.4034   -3.5831 C   0  0  0  0  0
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   -1.4320    4.3931   -1.4063 C   0  0  0  0  0
    1.8791    1.6517   -0.6201 H   0  0  0  0  0
    3.2632    2.3564    0.2540 H   0  0  0  0  0
    1.3210    1.9784    1.7772 H   0  0  0  0  0
    2.7069    1.0050    2.2652 H   0  0  0  0  0
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    1.4781   -2.1707    0.9774 H   0  0  0  0  0
    3.4871   -1.8261   -0.4727 H   0  0  0  0  0
    2.0585   -1.0003   -1.1308 H   0  0  0  0  0
    5.7376   -0.9935   -0.8898 H   0  0  0  0  0
    7.0837   -0.6949   -2.9525 H   0  0  0  0  0
    4.5526    2.2214   -4.3693 H   0  0  0  0  0
    3.0929    2.0655   -2.4007 H   0  0  0  0  0
   -0.8047    1.4754    2.1604 H   0  0  0  0  0
   -2.0393    0.8226    1.1098 H   0  0  0  0  0
   -2.2572    1.5513   -1.0334 H   0  0  0  0  0
   -0.5975    1.0925   -1.5166 H   0  0  0  0  0
   -0.6855    2.0445   -3.7569 H   0  0  0  0  0
   -0.6786    4.0530   -5.1902 H   0  0  0  0  0
   -1.1577    6.2847   -4.2202 H   0  0  0  0  0
   -1.6484    6.5010   -1.7981 H   0  0  0  0  0
   -1.6604    4.5030   -0.3482 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  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 13  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 10  2  0  0  0
  9 33  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1290788

>  <PubChem CID>
52948764

>  <Formula>
C18H21N3O2

>  <Molecular Weight>
311.385000

>  <IUPAC Name>
2-phenylmethoxy-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCN1C2=CC=NC=C2)C(=O)COCC3=CC=CC=C3

>  <Isomeric SMILES>
C1CN(CCN1C2=CC=NC=C2)C(=O)COCC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C18H21N3O2/c22-18(15-23-14-16-4-2-1-3-5-16)21-12-10-20(11-13-21)17-6-8-19-9-7-17/h1-9H,10-15H2

>  <InChI Key>
ARALODMXRQSQDE-UHFFFAOYSA-N

