
 CHEMBL88365

 40 42  0  0  0  0  0  0  0  0999 V2000
    0.7032    1.0807   -0.4622 C   0  0  0  0  0
   -0.8435    1.1046   -0.3636 C   0  0  0  0  0
   -1.4321   -0.1733   -0.8293 N   0  0  0  0  0
   -0.7997   -1.3716   -0.2384 C   0  0  0  0  0
    0.7389   -1.3098   -0.3789 C   0  0  0  0  0
    1.3672   -0.0838    0.1700 N   0  0  0  0  0
    1.2747   -0.0009    1.6383 C   0  0  0  0  0
    2.0462   -1.0852    2.3606 C   0  0  0  0  0
    1.3858   -1.9904    3.2049 C   0  0  0  0  0
    2.1015   -2.9797    3.8812 C   0  0  0  0  0
    3.4832   -3.0729    3.7235 C   0  0  0  0  0
    4.1505   -2.1795    2.8875 C   0  0  0  0  0
    3.4364   -1.1911    2.2090 C   0  0  0  0  0
   -2.8379   -0.1406   -0.8834 C   0  0  0  0  0
   -3.4671    0.7114   -1.8082 C   0  0  0  0  0
   -4.8580    0.7807   -1.8905 C   0  0  0  0  0
   -5.6593    0.0131   -1.0597 C   0  0  0  0  0
   -5.0609   -0.8462   -0.1453 C   0  0  0  0  0
   -3.6652   -0.9260   -0.0644 C   0  0  0  0  0
   -5.4767    1.5984   -2.7909 O   0  0  0  0  0
    0.9811    1.0859   -1.5248 H   0  0  0  0  0
    1.1095    2.0129   -0.0500 H   0  0  0  0  0
   -1.1975    1.9460   -0.9706 H   0  0  0  0  0
   -1.1488    1.2981    0.6725 H   0  0  0  0  0
   -1.0584   -1.4680    0.8226 H   0  0  0  0  0
   -1.1549   -2.2707   -0.7577 H   0  0  0  0  0
    1.1838   -2.2076    0.0648 H   0  0  0  0  0
    0.9924   -1.3640   -1.4464 H   0  0  0  0  0
    0.2345    0.0019    1.9843 H   0  0  0  0  0
    1.7000    0.9554    1.9730 H   0  0  0  0  0
    0.3087   -1.9305    3.3427 H   0  0  0  0  0
    1.5820   -3.6771    4.5330 H   0  0  0  0  0
    4.0402   -3.8421    4.2515 H   0  0  0  0  0
    5.2275   -2.2524    2.7617 H   0  0  0  0  0
    3.9637   -0.5019    1.5523 H   0  0  0  0  0
   -2.8537    1.3015   -2.4815 H   0  0  0  0  0
   -6.7404    0.0775   -1.1301 H   0  0  0  0  0
   -5.6773   -1.4569    0.5091 H   0  0  0  0  0
   -3.2465   -1.6043    0.6720 H   0  0  0  0  0
   -4.7947    2.0173   -3.3411 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 23  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  3 14  1  0  0  0
  4  5  1  0  0  0
  4 25  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
  7  8  1  0  0  0
  7 29  1  0  0  0
  7 30  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
 10 11  2  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 12 13  2  0  0  0
 12 34  1  0  0  0
 13 35  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
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 20 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL88365

>  <PubChem CID>
10015867

>  <Formula>
C17H20N2O

>  <Molecular Weight>
268.360000

>  <IUPAC Name>
3-(4-benzylpiperazin-1-yl)phenol

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CN(CCN1CC2=CC=CC=C2)C3=CC(=CC=C3)O

>  <Isomeric SMILES>
C1CN(CCN1CC2=CC=CC=C2)C3=CC(=CC=C3)O

>  <InChI Std. ID>
InChI=1S/C17H20N2O/c20-17-8-4-7-16(13-17)19-11-9-18(10-12-19)14-15-5-2-1-3-6-15/h1-8,13,20H,9-12,14H2

>  <InChI Key>
BISVFNHMXVNVMG-UHFFFAOYSA-N

