
 CHEMBL1760000

 67 70  0  0  0  0  0  0  0  0999 V2000
    2.7988    1.9508    2.4713 C   0  0  0  0  0
    4.2724    1.7702    2.1381 C   0  0  0  0  0
    4.4553    1.1522    0.8215 N   0  0  0  0  0
    4.3666   -0.3113    0.7229 C   0  0  0  0  0
    5.6099   -0.9858    1.2696 C   0  0  0  0  0
    5.6742   -1.4670    2.5900 C   0  0  0  0  0
    6.8857   -1.9466    3.0850 C   0  0  0  0  0
    8.0283   -2.0119    2.3693 N   0  0  0  0  0
    7.9431   -1.5950    1.0870 C   0  0  0  0  0
    6.7816   -1.0956    0.4991 C   0  0  0  0  0
    6.8609   -0.6957   -1.1748 Cl  0  0  0  0  0
    4.3088   -1.5171    3.6482 Cl  0  0  0  0  0
    4.5535    1.9008   -0.3578 C   0  0  0  0  0
    4.3643    1.4132   -1.4751 O   0  0  0  0  0
    4.9840    3.3754   -0.2291 C   0  0  0  0  0
    6.3885    3.4247    0.2302 N   0  0  0  0  0
    7.3367    3.1362   -0.8684 C   0  0  0  0  0
    7.4944    4.2495   -1.9307 C   0  0  0  0  0
    7.7438    5.5613   -1.3126 N   0  0  0  0  0
    6.8737    5.8980   -0.1673 C   0  0  0  0  0
    6.7490    4.7238    0.8223 C   0  0  0  0  0
    8.0308    6.6620   -2.1310 C   0  0  0  0  0
    7.9521    7.8920   -1.5841 N   0  0  0  0  0
    8.2639    8.9634   -2.3236 C   0  0  0  0  0
    8.6146    8.9069   -3.6103 N   0  0  0  0  0
    8.6984    7.6817   -4.1436 C   0  0  0  0  0
    8.4296    6.5273   -3.4466 C   0  0  0  0  0
    8.1993   10.1790   -1.6601 N   0  0  0  0  0
    7.7709   11.3022   -2.4774 C   0  0  0  0  0
    7.7554   12.5978   -1.6538 C   0  0  0  0  0
    9.1380   13.1018   -1.3059 C   0  0  0  0  0
    9.8493   13.9042   -2.2096 C   0  0  0  0  0
   11.1372   14.3469   -1.9006 C   0  0  0  0  0
   11.7212   13.9865   -0.6881 C   0  0  0  0  0
   11.0287   13.1867    0.2175 C   0  0  0  0  0
    9.7411   12.7440   -0.0915 C   0  0  0  0  0
   13.3100   14.5288   -0.3098 Cl  0  0  0  0  0
    2.6859    2.4627    3.4328 H   0  0  0  0  0
    2.2839    0.9876    2.5388 H   0  0  0  0  0
    2.2908    2.5471    1.7049 H   0  0  0  0  0
    4.7693    1.1693    2.9002 H   0  0  0  0  0
    4.7550    2.7465    2.1842 H   0  0  0  0  0
    4.2099   -0.6269   -0.3142 H   0  0  0  0  0
    3.4590   -0.6345    1.2418 H   0  0  0  0  0
    6.9736   -2.3040    4.1091 H   0  0  0  0  0
    8.8671   -1.6800    0.5191 H   0  0  0  0  0
    4.3015    3.8752    0.4675 H   0  0  0  0  0
    4.8371    3.8720   -1.1946 H   0  0  0  0  0
    7.0716    2.2026   -1.3732 H   0  0  0  0  0
    8.3195    2.9510   -0.4144 H   0  0  0  0  0
    8.3396    3.9548   -2.5629 H   0  0  0  0  0
    6.5989    4.2974   -2.5620 H   0  0  0  0  0
    7.2776    6.7434    0.4042 H   0  0  0  0  0
    5.8765    6.1784   -0.5306 H   0  0  0  0  0
    7.7152    4.5977    1.3315 H   0  0  0  0  0
    6.0379    4.9851    1.6145 H   0  0  0  0  0
    9.0045    7.6490   -5.1841 H   0  0  0  0  0
    8.5329    5.5761   -3.9450 H   0  0  0  0  0
    7.6691   10.0083   -0.8151 H   0  0  0  0  0
    6.7543   11.1152   -2.8461 H   0  0  0  0  0
    8.4273   11.4339   -3.3466 H   0  0  0  0  0
    7.1724   12.4592   -0.7341 H   0  0  0  0  0
    7.2344   13.3773   -2.2242 H   0  0  0  0  0
    9.4082   14.1825   -3.1642 H   0  0  0  0  0
   11.6802   14.9642   -2.6108 H   0  0  0  0  0
   11.4867   12.8956    1.1588 H   0  0  0  0  0
    9.2170   12.1029    0.6136 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3 13  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  4 44  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 12  1  0  0  0
  7  8  2  0  0  0
  7 45  1  0  0  0
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  9 46  1  0  0  0
 10 11  1  0  0  0
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 30 31  1  0  0  0
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 36 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1760000

>  <PubChem CID>
54586326

>  <Formula>
C26H30Cl3N7O

>  <Molecular Weight>
562.924000

>  <IUPAC Name>
2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-[(3,5-dichloropyridin-4-yl)methyl]-N-ethylacetamide

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCN(CC1=C(C=NC=C1Cl)Cl)C(=O)CN2CCN(CC2)C3=NC(=NC=C3)NCCC4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
CCN(CC1=C(C=NC=C1Cl)Cl)C(=O)CN2CCN(CC2)C3=NC(=NC=C3)NCCC4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C26H30Cl3N7O/c1-2-35(17-21-22(28)15-30-16-23(21)29)25(37)18-34-11-13-36(14-12-34)24-8-10-32-26(33-24)31-9-7-19-3-5-20(27)6-4-19/h3-6,8,10,15-16H,2,7,9,11-14,17-18H2,1H3,(H,31,32,33)

>  <InChI Key>
URQQWTLRIVLHHG-UHFFFAOYSA-N

