
 CHEMBL1760210

 52 55  0  0  0  0  0  0  0  0999 V2000
    4.1325   -5.6214   -7.1261 C   0  0  0  0  0
    5.0370   -5.1595   -6.0223 C   0  0  0  0  0
    5.6232   -6.0751   -5.1431 C   0  0  0  0  0
    6.4558   -5.6311   -4.1115 C   0  0  0  0  0
    6.7223   -4.2658   -3.9408 C   0  0  0  0  0
    6.1246   -3.3503   -4.8168 C   0  0  0  0  0
    5.2868   -3.7937   -5.8462 C   0  0  0  0  0
    7.6179   -3.8169   -2.8734 C   0  0  0  0  0
    7.7782   -4.5213   -1.7419 N   0  0  0  0  0
    8.6350   -3.7925   -1.0112 N   0  0  0  0  0
    9.1402   -2.7028   -1.6624 C   0  0  0  0  0
    8.4375   -2.6550   -2.8497 C   0  0  0  0  0
   10.1212   -1.8443   -1.0509 C   0  0  0  0  0
   10.1728   -1.7433    0.1741 O   0  0  0  0  0
   10.9945   -1.1338   -1.8784 N   0  0  0  0  0
   11.5565   -1.7260   -3.1060 C   0  0  0  0  0
   12.1512   -0.6746   -4.0641 C   0  0  0  0  0
   13.1002    0.1935   -3.3347 N   0  0  0  0  0
   12.4660    0.8634   -2.1810 C   0  0  0  0  0
   11.9089   -0.1939   -1.2105 C   0  0  0  0  0
   13.8886    0.9736   -4.2067 C   0  0  0  0  0
   14.9744    0.3151   -4.8207 C   0  0  0  0  0
   15.8335    0.9707   -5.7027 C   0  0  0  0  0
   15.6298    2.3130   -5.9892 C   0  0  0  0  0
   14.5610    2.9927   -5.4039 C   0  0  0  0  0
   13.6777    2.3345   -4.5319 C   0  0  0  0  0
   12.6060    2.9756   -3.9612 O   0  0  0  0  0
   12.0614    4.0758   -4.6788 C   0  0  0  0  0
    4.1150   -6.7138   -7.1998 H   0  0  0  0  0
    4.4790   -5.2297   -8.0880 H   0  0  0  0  0
    3.1099   -5.2766   -6.9437 H   0  0  0  0  0
    5.4390   -7.1416   -5.2501 H   0  0  0  0  0
    6.9033   -6.3611   -3.4395 H   0  0  0  0  0
    6.2868   -2.2820   -4.7014 H   0  0  0  0  0
    4.8261   -3.0642   -6.5089 H   0  0  0  0  0
    8.8683   -4.1027   -0.0729 H   0  0  0  0  0
    8.5168   -1.8940   -3.6131 H   0  0  0  0  0
   10.8224   -2.3256   -3.6436 H   0  0  0  0  0
   12.3448   -2.4181   -2.7818 H   0  0  0  0  0
   12.6433   -1.2043   -4.8889 H   0  0  0  0  0
   11.3431   -0.0656   -4.4901 H   0  0  0  0  0
   13.1919    1.4891   -1.6489 H   0  0  0  0  0
   11.6218    1.4835   -2.5021 H   0  0  0  0  0
   12.7256   -0.7840   -0.7754 H   0  0  0  0  0
   11.3853    0.3083   -0.3889 H   0  0  0  0  0
   15.1629   -0.7303   -4.5856 H   0  0  0  0  0
   16.6657    0.4345   -6.1506 H   0  0  0  0  0
   16.3037    2.8359   -6.6625 H   0  0  0  0  0
   14.4450    4.0461   -5.6361 H   0  0  0  0  0
   12.6901    4.9643   -4.5656 H   0  0  0  0  0
   11.0841    4.3049   -4.2427 H   0  0  0  0  0
   11.9051    3.8323   -5.7354 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7 35  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 12 37  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 19 43  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 23 24  2  0  0  0
 23 47  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 25 26  2  0  0  0
 25 49  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 28 50  1  0  0  0
 28 51  1  0  0  0
 28 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1760210

>  <PubChem CID>
20864936

>  <Formula>
C22H24N4O2

>  <Molecular Weight>
376.460000

>  <IUPAC Name>
[4-(2-methoxyphenyl)piperazin-1-yl]-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC=C(C=C1)C2=NNC(=C2)C(=O)N3CCN(CC3)C4=CC=CC=C4OC

>  <Isomeric SMILES>
CC1=CC=C(C=C1)C2=NNC(=C2)C(=O)N3CCN(CC3)C4=CC=CC=C4OC

>  <InChI Std. ID>
InChI=1S/C22H24N4O2/c1-16-7-9-17(10-8-16)18-15-19(24-23-18)22(27)26-13-11-25(12-14-26)20-5-3-4-6-21(20)28-2/h3-10,15H,11-14H2,1-2H3,(H,23,24)

>  <InChI Key>
BTMNKUAAPTWKSB-UHFFFAOYSA-N

