
 CHEMBL562591

 44 47  0  0  0  0  0  0  0  0999 V2000
   13.0631    1.4455    3.7698 C   0  0  0  0  0
   11.6476    1.3446    3.2753 C   0  0  0  0  0
   10.6383    1.0555    4.1204 C   0  0  0  0  0
    9.3283    0.9610    3.6067 C   0  0  0  0  0
    8.1742    0.6919    4.1780 N   0  0  0  0  0
    7.2557    0.7250    3.1618 C   0  0  0  0  0
    7.8510    1.0220    1.9509 C   0  0  0  0  0
    9.1872    1.1752    2.2544 N   0  0  0  0  0
   10.2711    1.4817    1.4376 C   0  0  0  0  0
   11.4797    1.5662    1.9170 N   0  0  0  0  0
    7.2660    1.1361    0.5916 C   0  0  0  0  0
    7.4920    2.4555   -0.0139 N   0  0  0  0  0
    6.7889    3.5334    0.7304 C   0  0  0  0  0
    6.9197    4.9222    0.0592 C   0  0  0  0  0
    6.4498    4.8678   -1.3465 N   0  0  0  0  0
    7.1368    3.8128   -2.1172 C   0  0  0  0  0
    6.9788    2.4474   -1.4101 C   0  0  0  0  0
    6.3306    6.1375   -1.9315 C   0  0  0  0  0
    5.3173    7.0007   -1.4805 C   0  0  0  0  0
    5.1457    8.2802   -2.0229 C   0  0  0  0  0
    5.9966    8.7236   -3.0358 C   0  0  0  0  0
    7.0047    7.8806   -3.5025 C   0  0  0  0  0
    7.1635    6.6001   -2.9586 C   0  0  0  0  0
    5.8590   10.2897   -3.7504 Cl  0  0  0  0  0
    3.8635    9.2556   -1.3969 Cl  0  0  0  0  0
   13.4821    2.4272    3.5263 H   0  0  0  0  0
   13.6835    0.6763    3.2983 H   0  0  0  0  0
   13.1323    1.3134    4.8550 H   0  0  0  0  0
   10.7940    0.8856    5.1793 H   0  0  0  0  0
    6.2080    0.5273    3.3529 H   0  0  0  0  0
   10.0997    1.6493    0.3634 H   0  0  0  0  0
    6.1939    0.9011    0.6282 H   0  0  0  0  0
    7.7334    0.3634   -0.0334 H   0  0  0  0  0
    7.2039    3.6219    1.7407 H   0  0  0  0  0
    5.7229    3.2892    0.8308 H   0  0  0  0  0
    6.3348    5.6374    0.6496 H   0  0  0  0  0
    7.9688    5.2470    0.0864 H   0  0  0  0  0
    6.6985    3.7334   -3.1195 H   0  0  0  0  0
    8.2055    4.0376   -2.2204 H   0  0  0  0  0
    5.9171    2.1635   -1.4204 H   0  0  0  0  0
    7.5251    1.6968   -1.9942 H   0  0  0  0  0
    4.6349    6.6563   -0.7063 H   0  0  0  0  0
    7.6778    8.2118   -4.2899 H   0  0  0  0  0
    7.9709    5.9852   -3.3455 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2 10  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  4  8  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 31  1  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 11 33  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 43  1  0  0  0
 23 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL562591

>  <PubChem CID>
45272555

>  <Formula>
C18H19Cl2N5

>  <Molecular Weight>
376.285000

>  <IUPAC Name>
3-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-7-methylimidazo[1,2-c]pyrimidine

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC2=NC=C(N2C=N1)CN3CCN(CC3)C4=CC(=C(C=C4)Cl)Cl

>  <Isomeric SMILES>
CC1=CC2=NC=C(N2C=N1)CN3CCN(CC3)C4=CC(=C(C=C4)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C18H19Cl2N5/c1-13-8-18-21-10-15(25(18)12-22-13)11-23-4-6-24(7-5-23)14-2-3-16(19)17(20)9-14/h2-3,8-10,12H,4-7,11H2,1H3

>  <InChI Key>
DAUUMAXRGYSFJL-UHFFFAOYSA-N

