
 CHEMBL1271756

 61 62  0  0  0  0  0  0  0  0999 V2000
    5.0480   -1.5762    2.9290 C   0  0  0  0  0
    4.3375   -0.5101    2.1643 C   0  0  0  0  0
    5.0396    0.5290    1.6395 N   0  0  0  0  0
    4.4210    1.5153    0.9351 C   0  0  0  0  0
    3.0330    1.4548    0.7473 C   0  0  0  0  0
    2.3221    0.3824    1.2955 C   0  0  0  0  0
    2.9909   -0.5762    1.9923 N   0  0  0  0  0
    0.8248    0.2851    1.1250 C   0  0  0  0  0
    0.4566   -1.0001    0.3768 C   0  0  0  0  0
    0.1369    0.3394    2.4925 C   0  0  0  0  0
    5.2121    2.6392    0.3721 C   0  0  0  0  0
    4.6431    3.5121   -0.2705 O   0  0  0  0  0
    6.5607    2.7049    0.5600 N   0  0  0  0  0
    7.3395    3.7910   -0.0062 C   0  0  0  0  0
    8.8323    3.6424    0.3136 C   0  0  0  0  0
    9.6289    4.7651   -0.3719 C   0  0  0  0  0
   11.0815    4.7455   -0.0637 N   0  0  0  0  0
   11.7875    3.4869   -0.3992 C   0  0  0  0  0
   11.8846    3.2662   -1.9161 C   0  0  0  0  0
   12.5098    4.4361   -2.5216 N   0  0  0  0  0
   11.8974    5.7263   -2.2174 C   0  0  0  0  0
   11.7861    5.8920   -0.6888 C   0  0  0  0  0
   13.7218    4.3438   -3.3047 C   0  0  0  0  0
   13.9783    3.2567   -4.2009 C   0  0  0  0  0
   15.1837    3.2244   -4.9332 C   0  0  0  0  0
   16.1208    4.2470   -4.7958 C   0  0  0  0  0
   15.8738    5.3140   -3.9412 C   0  0  0  0  0
   14.6920    5.3672   -3.2048 C   0  0  0  0  0
   15.5376    1.9107   -6.0520 Cl  0  0  0  0  0
   12.7981    1.9747   -4.5154 Cl  0  0  0  0  0
    0.1774   -3.6291    3.4403 Cl  0  0  0  0  0
    4.3310   -2.3454    3.2873 H   0  0  0  0  0
    5.5602   -1.1270    3.8053 H   0  0  0  0  0
    5.8005   -2.0644    2.2754 H   0  0  0  0  0
    2.5153    2.2263    0.1905 H   0  0  0  0  0
    0.4526    1.1455    0.5250 H   0  0  0  0  0
    0.7887   -1.8979    0.9400 H   0  0  0  0  0
    0.9386   -1.0080   -0.6243 H   0  0  0  0  0
   -0.6437   -1.0575    0.2332 H   0  0  0  0  0
    0.4678   -0.5021    3.1370 H   0  0  0  0  0
   -0.9658    0.2854    2.3703 H   0  0  0  0  0
    0.3846    1.2947    3.0030 H   0  0  0  0  0
    7.0392    1.9689    1.1016 H   0  0  0  0  0
    6.9717    4.7606    0.3970 H   0  0  0  0  0
    7.2055    3.7857   -1.1111 H   0  0  0  0  0
    9.1593    2.6540   -0.0702 H   0  0  0  0  0
    8.9865    3.6818    1.4136 H   0  0  0  0  0
    9.2129    5.7351   -0.0178 H   0  0  0  0  0
    9.4424    4.6948   -1.4615 H   0  0  0  0  0
   11.3240    2.6128    0.0982 H   0  0  0  0  0
   12.8213    3.5437    0.0102 H   0  0  0  0  0
   12.4818    2.3459   -2.0496 H   0  0  0  0  0
   10.8717    3.1165   -2.3458 H   0  0  0  0  0
   12.4365    6.5851   -2.6619 H   0  0  0  0  0
   10.8885    5.7560   -2.6744 H   0  0  0  0  0
   12.8130    5.9589   -0.2654 H   0  0  0  0  0
   11.2747    6.8482   -0.4437 H   0  0  0  0  0
   17.0422    4.2186   -5.3631 H   0  0  0  0  0
   16.6047    6.1060   -3.8449 H   0  0  0  0  0
   14.5518    6.2060   -2.5385 H   0  0  0  0  0
   -0.7610   -2.6340    3.2947 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 11  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  8 10  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
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 23 24  2  0  0  0
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 24 25  1  0  0  0
 24 30  1  0  0  0
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 25 29  1  0  0  0
 26 27  1  0  0  0
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 31 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1271756

>  <PubChem CID>
50899744

>  <Formula>
C22H30Cl3N5O

>  <Molecular Weight>
486.866000

>  <IUPAC Name>
N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-6-propan-2-ylpyrimidine-4-carboxamide;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=NC(=CC(=N1)C(C)C)C(=O)NCCCN2CCN(CC2)C3=C(C(=CC=C3)Cl)Cl.Cl

>  <Isomeric SMILES>
CC1=NC(=CC(=N1)C(C)C)C(=O)NCCCN2CCN(CC2)C3=C(C(=CC=C3)Cl)Cl.Cl

>  <InChI Std. ID>
InChI=1S/C22H29Cl2N5O.ClH/c1-15(2)18-14-19(27-16(3)26-18)22(30)25-8-5-9-28-10-12-29(13-11-28)20-7-4-6-17(23)21(20)24;/h4,6-7,14-15H,5,8-13H2,1-3H3,(H,25,30);1H

>  <InChI Key>
ACMANAOGOCCODN-UHFFFAOYSA-N

