
 CHEMBL2322853

 51 53  0  0  0  0  0  0  0  0999 V2000
    0.1155    0.3912   -0.8781 C   0  0  0  0  0
    1.5974    0.1157   -0.6160 C   0  0  0  0  0
    2.0316   -1.2700   -1.1742 C   0  0  0  0  0
    2.1154   -1.2396   -2.6601 N   0  0  0  0  0
    3.0258   -0.1816   -3.1565 C   0  0  0  0  0
    2.5769    1.1919   -2.6291 C   0  0  0  0  0
    2.4532    1.1997   -1.1624 N   0  0  0  0  0
    3.3604    1.9449   -0.4178 C   0  0  0  0  0
    4.3006    2.5432   -0.9511 O   0  0  0  0  0
    3.1398    2.0910    1.0723 C   0  0  0  0  0
    4.0005    1.2122    1.8448 N   0  0  0  0  0
    5.1970    1.5069    2.4497 C   0  0  0  0  0
    5.5380    0.3759    3.1647 C   0  0  0  0  0
    4.4945   -0.5558    2.9463 C   0  0  0  0  0
    3.5528   -0.0266    2.1362 N   0  0  0  0  0
    4.3507   -1.9397    3.5118 C   0  0  0  0  0
    3.3481   -2.0069    4.4307 F   0  0  0  0  0
    4.0529   -2.8559    2.5485 F   0  0  0  0  0
    5.4693   -2.3970    4.1332 F   0  0  0  0  0
    6.9190    0.1575    4.1281 Cl  0  0  0  0  0
    5.8973    2.8089    2.2978 C   0  0  0  0  0
    2.2392   -2.5219   -3.2208 C   0  0  0  0  0
    3.4172   -2.9929   -3.8279 C   0  0  0  0  0
    3.5014   -4.2842   -4.3727 C   0  0  0  0  0
    2.3752   -5.1162   -4.3187 C   0  0  0  0  0
    1.1943   -4.6678   -3.7281 C   0  0  0  0  0
    1.1335   -3.3843   -3.1855 C   0  0  0  0  0
    2.3985   -6.7169   -4.9734 Cl  0  0  0  0  0
    4.6261   -4.8037   -4.9626 O   0  0  0  0  0
    5.7859   -3.9843   -5.0140 C   0  0  0  0  0
   -0.1670    1.3734   -0.4850 H   0  0  0  0  0
   -0.5067   -0.3625   -0.3838 H   0  0  0  0  0
   -0.1279    0.3758   -1.9448 H   0  0  0  0  0
    1.7097    0.0629    0.4653 H   0  0  0  0  0
    1.3252   -2.0316   -0.8223 H   0  0  0  0  0
    3.0205   -1.5259   -0.7701 H   0  0  0  0  0
    4.0525   -0.3729   -2.8215 H   0  0  0  0  0
    3.0110   -0.1541   -4.2528 H   0  0  0  0  0
    3.2729    1.9638   -2.9720 H   0  0  0  0  0
    1.5931    1.4477   -3.0387 H   0  0  0  0  0
    2.1003    1.9159    1.3625 H   0  0  0  0  0
    3.3552    3.1272    1.3526 H   0  0  0  0  0
    5.2392    3.6426    2.5611 H   0  0  0  0  0
    6.2401    2.9428    1.2672 H   0  0  0  0  0
    6.7728    2.8712    2.9518 H   0  0  0  0  0
    4.2840   -2.3461   -3.8521 H   0  0  0  0  0
    0.3180   -5.3099   -3.6936 H   0  0  0  0  0
    0.1974   -3.0435   -2.7469 H   0  0  0  0  0
    6.5815   -4.5591   -5.4976 H   0  0  0  0  0
    6.1311   -3.7224   -4.0082 H   0  0  0  0  0
    5.6081   -3.0887   -5.6184 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 22  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 21  1  0  0  0
 13 14  1  0  0  0
 13 20  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 16 19  1  0  0  0
 16 18  1  0  0  0
 16 17  1  0  0  0
 21 43  1  0  0  0
 21 44  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 29  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 47  1  0  0  0
 27 48  1  0  0  0
 29 30  1  0  0  0
 30 49  1  0  0  0
 30 50  1  0  0  0
 30 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2322853

>  <PubChem CID>
57840363

>  <Formula>
C19H21Cl2F3N4O2

>  <Molecular Weight>
465.298000

>  <IUPAC Name>
1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1CN(CCN1C(=O)CN2C(=C(C(=N2)C(F)(F)F)Cl)C)C3=CC(=C(C=C3)Cl)OC

>  <Isomeric SMILES>
C[C@H]1CN(CCN1C(=O)CN2C(=C(C(=N2)C(F)(F)F)Cl)C)C3=CC(=C(C=C3)Cl)OC

>  <InChI Std. ID>
InChI=1S/C19H21Cl2F3N4O2/c1-11-9-26(13-4-5-14(20)15(8-13)30-3)6-7-27(11)16(29)10-28-12(2)17(21)18(25-28)19(22,23)24/h4-5,8,11H,6-7,9-10H2,1-3H3/t11-/m0/s1

>  <InChI Key>
AVNJJXHDGSMSJP-NSHDSACASA-N

