
 Lesopitron

 43 45  0  0  0  0  0  0  0  0999 V2000
    0.7921    1.1777   -0.3789 C   0  0  0  0  0
   -0.7501    1.2364   -0.2623 C   0  0  0  0  0
   -1.3633    0.0159   -0.7988 N   0  0  0  0  0
   -0.7753   -1.2489   -0.3438 C   0  0  0  0  0
    0.7672   -1.2130   -0.4544 C   0  0  0  0  0
    1.4291   -0.0447    0.1727 N   0  0  0  0  0
    1.3704   -0.0524    1.6418 C   0  0  0  0  0
    2.2630   -1.1409    2.2545 C   0  0  0  0  0
    2.2972   -1.0312    3.7804 C   0  0  0  0  0
    3.2194   -2.0859    4.3903 C   0  0  0  0  0
    3.2273   -2.0432    5.8422 N   0  0  0  0  0
    2.8019   -3.0244    6.6917 C   0  0  0  0  0
    3.0088   -2.5379    7.9587 C   0  0  0  0  0
    3.5657   -1.2614    7.7720 C   0  0  0  0  0
    3.7102   -0.9560    6.4781 N   0  0  0  0  0
    2.6787   -3.2891    9.4361 Cl  0  0  0  0  0
   -2.7573    0.0249   -0.8177 C   0  0  0  0  0
   -3.4118   -1.1441   -0.9417 N   0  0  0  0  0
   -4.7565   -1.1116   -1.0040 C   0  0  0  0  0
   -5.4896    0.0433   -0.9398 C   0  0  0  0  0
   -4.7495    1.1879   -0.8066 C   0  0  0  0  0
   -3.4043    1.2024   -0.7451 N   0  0  0  0  0
    1.0614    1.2406   -1.4421 H   0  0  0  0  0
    1.2291    2.0713    0.0840 H   0  0  0  0  0
   -1.0838    2.1190   -0.8227 H   0  0  0  0  0
   -1.0350    1.3756    0.7885 H   0  0  0  0  0
   -1.0671   -1.4522    0.6945 H   0  0  0  0  0
   -1.1228   -2.0871   -0.9606 H   0  0  0  0  0
    1.1827   -2.1505   -0.0706 H   0  0  0  0  0
    1.0320   -1.2046   -1.5208 H   0  0  0  0  0
    0.3451   -0.1588    2.0141 H   0  0  0  0  0
    1.7387    0.9141    2.0104 H   0  0  0  0  0
    3.2823   -1.0482    1.8592 H   0  0  0  0  0
    1.8969   -2.1371    1.9835 H   0  0  0  0  0
    1.2830   -1.1465    4.1828 H   0  0  0  0  0
    2.6384   -0.0291    4.0687 H   0  0  0  0  0
    4.2555   -1.9451    4.0620 H   0  0  0  0  0
    2.9042   -3.0920    4.0904 H   0  0  0  0  0
    2.3997   -3.9616    6.3353 H   0  0  0  0  0
    3.8744   -0.5429    8.5196 H   0  0  0  0  0
   -5.2370   -2.0788   -1.1144 H   0  0  0  0  0
   -6.5681    0.0510   -0.9933 H   0  0  0  0  0
   -5.2247    2.1623   -0.7467 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 12 13  2  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 40  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 41  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 21 22  2  0  0  0
 21 43  1  0  0  0
M  END

>  <Chemical Name>
Lesopitron

>  <PubChem CID>
60813

>  <Formula>
C15H21ClN6

>  <Molecular Weight>
320.825000

>  <IUPAC Name>
2-[4-[4-(4-chloropyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1CCCCN2C=C(C=N2)Cl)C3=NC=CC=N3

>  <Isomeric SMILES>
C1CN(CCN1CCCCN2C=C(C=N2)Cl)C3=NC=CC=N3

>  <InChI Std. ID>
InChI=1S/C15H21ClN6/c16-14-12-19-22(13-14)7-2-1-6-20-8-10-21(11-9-20)15-17-4-3-5-18-15/h3-5,12-13H,1-2,6-11H2

>  <InChI Key>
AHCPKWJUALHOPH-UHFFFAOYSA-N

