
 CHEMBL47471

 38 40  0  0  0  0  0  0  0  0999 V2000
    0.7209    1.1248   -0.2584 C   0  0  0  0  0
   -0.8314    1.0687   -0.2322 C   0  0  0  0  0
   -1.2984   -0.1486   -0.9242 N   0  0  0  0  0
   -0.7114   -1.3713   -0.3427 C   0  0  0  0  0
    0.8288   -1.2781   -0.4139 C   0  0  0  0  0
    1.4202   -0.0851    0.2467 N   0  0  0  0  0
    1.3563   -0.1525    1.7167 C   0  0  0  0  0
    2.1005   -1.3333    2.3076 C   0  0  0  0  0
    3.4558   -1.5508    2.0136 C   0  0  0  0  0
    4.1289   -2.6531    2.5440 C   0  0  0  0  0
    3.4591   -3.5429    3.3808 C   0  0  0  0  0
    2.1164   -3.3313    3.6913 C   0  0  0  0  0
    1.4409   -2.2314    3.1595 C   0  0  0  0  0
   -2.6998   -0.2064   -1.0481 C   0  0  0  0  0
   -3.3673    0.5186   -2.0532 C   0  0  0  0  0
   -4.7527    0.3974   -2.1842 C   0  0  0  0  0
   -5.4494   -0.4379   -1.3213 C   0  0  0  0  0
   -4.7293   -1.1177   -0.3578 C   0  0  0  0  0
   -3.3885   -1.0190   -0.2071 N   0  0  0  0  0
   -2.5405    1.5144   -3.2031 Cl  0  0  0  0  0
    1.0383    1.2746   -1.2985 H   0  0  0  0  0
    1.0650    2.0132    0.2853 H   0  0  0  0  0
   -1.2115    1.9759   -0.7137 H   0  0  0  0  0
   -1.1904    1.0789    0.8058 H   0  0  0  0  0
   -1.0281   -1.5119    0.6990 H   0  0  0  0  0
   -1.0289   -2.2516   -0.9162 H   0  0  0  0  0
    1.2696   -2.2045   -0.0301 H   0  0  0  0  0
    1.1227   -1.2416   -1.4714 H   0  0  0  0  0
    0.3205   -0.1547    2.0730 H   0  0  0  0  0
    1.8216    0.7483    2.1370 H   0  0  0  0  0
    3.9821   -0.8679    1.3495 H   0  0  0  0  0
    5.1733   -2.8192    2.2972 H   0  0  0  0  0
    3.9817   -4.4033    3.7894 H   0  0  0  0  0
    1.5943   -4.0256    4.3444 H   0  0  0  0  0
    0.3920   -2.0857    3.4073 H   0  0  0  0  0
   -5.2833    0.9345   -2.9661 H   0  0  0  0  0
   -6.5228   -0.5632   -1.4058 H   0  0  0  0  0
   -5.2230   -1.7887    0.3399 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
 15 20  1  0  0  0
 16 17  2  0  0  0
 16 36  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  2  0  0  0
 18 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL47471

>  <PubChem CID>
44292196

>  <Formula>
C16H18ClN3

>  <Molecular Weight>
287.791000

>  <IUPAC Name>
1-benzyl-4-(3-chloropyridin-2-yl)piperazine

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CN(CCN1CC2=CC=CC=C2)C3=C(C=CC=N3)Cl

>  <Isomeric SMILES>
C1CN(CCN1CC2=CC=CC=C2)C3=C(C=CC=N3)Cl

>  <InChI Std. ID>
InChI=1S/C16H18ClN3/c17-15-7-4-8-18-16(15)20-11-9-19(10-12-20)13-14-5-2-1-3-6-14/h1-8H,9-13H2

>  <InChI Key>
DXBCZLBBXQSAMW-UHFFFAOYSA-N

