
 CHEMBL2333732

 47 50  0  0  0  0  0  0  0  0999 V2000
    0.6280    1.0356   -0.6301 C   0  0  0  0  0
   -0.9158    1.0665   -0.6892 C   0  0  0  0  0
   -1.4572   -0.1740   -1.2949 N   0  0  0  0  0
   -0.8717   -1.4239   -0.7684 C   0  0  0  0  0
    0.6747   -1.3468   -0.7146 C   0  0  0  0  0
    1.2141   -0.1677    0.0116 N   0  0  0  0  0
    0.9050   -0.2698    1.4485 C   0  0  0  0  0
    1.4925    0.8678    2.2090 C   0  0  0  0  0
    2.8165    1.2315    2.3483 C   0  0  0  0  0
    2.8552    2.3701    3.1240 N   0  0  0  0  0
    1.6078    2.7344    3.5193 N   0  0  0  0  0
    0.7993    1.8297    2.9696 C   0  0  0  0  0
    3.9924    3.1348    3.5080 C   0  0  0  0  0
    3.8119    4.2949    4.2803 C   0  0  0  0  0
    4.9121    5.0686    4.6603 C   0  0  0  0  0
    6.1936    4.6849    4.2739 C   0  0  0  0  0
    6.3849    3.5339    3.5110 C   0  0  0  0  0
    5.2872    2.7566    3.1247 C   0  0  0  0  0
    7.5479    5.6365    4.7393 Cl  0  0  0  0  0
   -2.8591   -0.1221   -1.4152 C   0  0  0  0  0
   -3.7372   -0.8717   -0.6190 C   0  0  0  0  0
   -5.1237   -0.7564   -0.7630 C   0  0  0  0  0
   -5.6497    0.1019   -1.7168 C   0  0  0  0  0
   -4.8108    0.8537   -2.5275 C   0  0  0  0  0
   -3.4257    0.7395   -2.3712 C   0  0  0  0  0
   -7.0061    0.1777   -1.8263 O   0  0  0  0  0
    1.0142    1.0833   -1.6576 H   0  0  0  0  0
    0.9942    1.9512   -0.1529 H   0  0  0  0  0
   -1.2052    1.9434   -1.2812 H   0  0  0  0  0
   -1.3253    1.2025    0.3196 H   0  0  0  0  0
   -1.2428   -1.6433    0.2385 H   0  0  0  0  0
   -1.1545   -2.2610   -1.4186 H   0  0  0  0  0
    1.0716   -2.2689   -0.2720 H   0  0  0  0  0
    1.0634   -1.3220   -1.7414 H   0  0  0  0  0
    1.3421   -1.1954    1.8461 H   0  0  0  0  0
   -0.1711   -0.3209    1.6467 H   0  0  0  0  0
    3.7048    0.7817    1.9332 H   0  0  0  0  0
   -0.2656    1.9139    3.1392 H   0  0  0  0  0
    2.8171    4.6119    4.5901 H   0  0  0  0  0
    4.7582    5.9656    5.2541 H   0  0  0  0  0
    7.3864    3.2358    3.2116 H   0  0  0  0  0
    5.4784    1.8686    2.5307 H   0  0  0  0  0
   -3.3716   -1.5410    0.1508 H   0  0  0  0  0
   -5.7878   -1.3356   -0.1284 H   0  0  0  0  0
   -5.2052    1.5258   -3.2818 H   0  0  0  0  0
   -2.7740    1.3195   -3.0208 H   0  0  0  0  0
   -7.2225    0.7871   -2.5509 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 12 38  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 15 16  2  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 41  1  0  0  0
 18 42  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
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 22 23  2  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
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 25 46  1  0  0  0
 26 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2333732

>  <PubChem CID>
71652196

>  <Formula>
C20H21ClN4O

>  <Molecular Weight>
368.865000

>  <IUPAC Name>
4-[4-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]piperazin-1-yl]phenol

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCN1CC2=CN(N=C2)C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)O

>  <Isomeric SMILES>
C1CN(CCN1CC2=CN(N=C2)C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)O

>  <InChI Std. ID>
InChI=1S/C20H21ClN4O/c21-17-1-3-19(4-2-17)25-15-16(13-22-25)14-23-9-11-24(12-10-23)18-5-7-20(26)8-6-18/h1-8,13,15,26H,9-12,14H2

>  <InChI Key>
HBGSAORKQHKGPY-UHFFFAOYSA-N

