
 CHEMBL1760338

 49 52  0  0  0  0  0  0  0  0999 V2000
    1.7960    1.8349    1.9409 C   0  0  0  0  0
    2.8153    1.2647    1.1329 O   0  0  0  0  0
    3.9511    2.0139    0.9185 C   0  0  0  0  0
    4.2116    3.2313    1.5639 C   0  0  0  0  0
    5.3775    3.9450    1.2878 C   0  0  0  0  0
    6.2907    3.4503    0.3658 C   0  0  0  0  0
    6.0419    2.2387   -0.2828 C   0  0  0  0  0
    4.8792    1.4914   -0.0231 C   0  0  0  0  0
    4.6333    0.2520   -0.6573 N   0  0  0  0  0
    4.8529   -0.8908    0.2633 C   0  0  0  0  0
    4.3478   -2.2033   -0.3789 C   0  0  0  0  0
    4.9395   -2.4027   -1.7134 N   0  0  0  0  0
    4.6545   -1.2705   -2.6047 C   0  0  0  0  0
    5.2023    0.0438   -2.0090 C   0  0  0  0  0
    6.1756   -3.0344   -1.8843 C   0  0  0  0  0
    6.9997   -2.6153   -2.6972 O   0  0  0  0  0
    6.4769   -4.1960   -1.0892 C   0  0  0  0  0
    5.7092   -5.1534   -0.4553 C   0  0  0  0  0
    6.6200   -6.0367    0.1913 C   0  0  0  0  0
    7.8833   -5.6764   -0.0877 N   0  0  0  0  0
    7.7638   -4.6122   -0.8944 N   0  0  0  0  0
    6.3213   -7.1828    1.0600 C   0  0  0  0  0
    4.9996   -7.5416    1.3672 C   0  0  0  0  0
    4.7298   -8.6226    2.2149 C   0  0  0  0  0
    5.7798   -9.3553    2.7623 C   0  0  0  0  0
    7.0975   -9.0191    2.4686 C   0  0  0  0  0
    7.3648   -7.9386    1.6216 C   0  0  0  0  0
    5.4451  -10.6790    3.8082 Cl  0  0  0  0  0
    0.9481    1.1429    1.9476 H   0  0  0  0  0
    1.4442    2.7860    1.5274 H   0  0  0  0  0
    2.1340    1.9523    2.9757 H   0  0  0  0  0
    3.5249    3.6520    2.2901 H   0  0  0  0  0
    5.5716    4.8868    1.7941 H   0  0  0  0  0
    7.2030    4.0010    0.1521 H   0  0  0  0  0
    6.7930    1.8792   -0.9790 H   0  0  0  0  0
    4.3285   -0.7565    1.2162 H   0  0  0  0  0
    5.9249   -0.9812    0.4828 H   0  0  0  0  0
    4.5712   -3.0252    0.3004 H   0  0  0  0  0
    3.2594   -2.1643   -0.5094 H   0  0  0  0  0
    5.0850   -1.4464   -3.5965 H   0  0  0  0  0
    3.5658   -1.2097   -2.7223 H   0  0  0  0  0
    6.2961   -0.0162   -1.9607 H   0  0  0  0  0
    4.9242    0.8744   -2.6685 H   0  0  0  0  0
    4.6302   -5.1981   -0.4471 H   0  0  0  0  0
    8.6040   -4.1848   -1.2731 H   0  0  0  0  0
    4.1577   -6.9893    0.9595 H   0  0  0  0  0
    3.6999   -8.8837    2.4436 H   0  0  0  0  0
    7.9218   -9.5858    2.8925 H   0  0  0  0  0
    8.4016   -7.6852    1.4043 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  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 19 20  2  0  0  0
 19 22  1  0  0  0
 20 21  1  0  0  0
 21 45  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 24 25  2  0  0  0
 24 47  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 48  1  0  0  0
 27 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1760338

>  <PubChem CID>
20906619

>  <Formula>
C21H21ClN4O2

>  <Molecular Weight>
396.875000

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

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC=CC=C1N2CCN(CC2)C(=O)C3=CC(=NN3)C4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
COC1=CC=CC=C1N2CCN(CC2)C(=O)C3=CC(=NN3)C4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C21H21ClN4O2/c1-28-20-5-3-2-4-19(20)25-10-12-26(13-11-25)21(27)18-14-17(23-24-18)15-6-8-16(22)9-7-15/h2-9,14H,10-13H2,1H3,(H,23,24)

>  <InChI Key>
DEYOMMQLWMIBRN-UHFFFAOYSA-N

