
 CHEMBL1644209

 50 52  0  0  0  0  0  0  0  0999 V2000
    0.5538    2.1217   -0.3270 C   0  0  0  0  0
    1.7353    1.4894   -0.8029 O   0  0  0  0  0
    2.6646    2.4070   -1.2455 C   0  0  0  0  0
    2.2462    3.5996   -1.6841 N   0  0  0  0  0
    3.1961    4.4586   -2.0773 C   0  0  0  0  0
    4.5356    4.1207   -2.0445 C   0  0  0  0  0
    4.8645    2.8427   -1.6374 C   0  0  0  0  0
    3.9298    1.9808   -1.2201 N   0  0  0  0  0
    6.2203    2.4825   -1.6098 N   0  0  0  0  0
    6.5159    1.0704   -1.3415 C   0  0  0  0  0
    6.1421    0.1275   -2.4997 C   0  0  0  0  0
    6.7200    0.5194   -3.8460 C   0  0  0  0  0
    8.0658    0.3139   -4.1925 C   0  0  0  0  0
    8.5499    0.7136   -5.4410 C   0  0  0  0  0
    7.6915    1.3164   -6.3559 C   0  0  0  0  0
    6.3539    1.5265   -6.0361 C   0  0  0  0  0
    5.8712    1.1312   -4.7877 C   0  0  0  0  0
    8.2878    1.8044   -7.8942 Cl  0  0  0  0  0
    9.1805   -0.4448   -3.1129 Cl  0  0  0  0  0
    2.8371    5.7617   -2.5203 N   0  0  0  0  0
    2.8633    6.6699   -1.3589 C   0  0  0  0  0
    2.4903    8.0876   -1.7985 C   0  0  0  0  0
    1.1358    8.1146   -2.5201 C   0  0  0  0  0
    1.1780    7.1346   -3.6986 C   0  0  0  0  0
    1.5455    5.7276   -3.2295 C   0  0  0  0  0
    0.0169    7.8281   -1.5345 C   0  0  0  0  0
    0.0057    8.1368   -0.3533 O   0  0  0  0  0
   -1.0532    7.2175   -2.0757 O   0  0  0  0  0
   -0.0724    1.3545    0.1378 H   0  0  0  0  0
   -0.0196    2.5642   -1.1495 H   0  0  0  0  0
    0.7809    2.8727    0.4386 H   0  0  0  0  0
    5.2920    4.8300   -2.3523 H   0  0  0  0  0
    6.6922    2.8145   -2.4467 H   0  0  0  0  0
    6.0298    0.7388   -0.4150 H   0  0  0  0  0
    7.5917    1.0031   -1.1468 H   0  0  0  0  0
    5.0507    0.0580   -2.5876 H   0  0  0  0  0
    6.4611   -0.8933   -2.2546 H   0  0  0  0  0
    9.5926    0.5512   -5.7005 H   0  0  0  0  0
    5.6812    1.9943   -6.7509 H   0  0  0  0  0
    4.8217    1.3037   -4.5497 H   0  0  0  0  0
    3.8701    6.7027   -0.9228 H   0  0  0  0  0
    2.1762    6.3242   -0.5749 H   0  0  0  0  0
    2.4812    8.7489   -0.9241 H   0  0  0  0  0
    3.2637    8.4706   -2.4768 H   0  0  0  0  0
    0.9525    9.1247   -2.9060 H   0  0  0  0  0
    0.2181    7.1085   -4.2266 H   0  0  0  0  0
    1.9247    7.4819   -4.4246 H   0  0  0  0  0
    0.7416    5.3298   -2.5979 H   0  0  0  0  0
    1.6273    5.0800   -4.1121 H   0  0  0  0  0
   -1.6725    7.1129   -1.3213 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  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 20  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 11 37  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 19  1  0  0  0
 14 15  2  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 39  1  0  0  0
 17 40  1  0  0  0
 20 25  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 21 42  1  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 23 45  1  0  0  0
 24 25  1  0  0  0
 24 46  1  0  0  0
 24 47  1  0  0  0
 25 48  1  0  0  0
 25 49  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1644209

>  <PubChem CID>
53317886

>  <Formula>
C19H22Cl2N4O3

>  <Molecular Weight>
425.310000

>  <IUPAC Name>
1-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]piperidine-4-carboxylic acid

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=NC(=CC(=N1)NCCC2=C(C=C(C=C2)Cl)Cl)N3CCC(CC3)C(=O)O

>  <Isomeric SMILES>
COC1=NC(=CC(=N1)NCCC2=C(C=C(C=C2)Cl)Cl)N3CCC(CC3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C19H22Cl2N4O3/c1-28-19-23-16(22-7-4-12-2-3-14(20)10-15(12)21)11-17(24-19)25-8-5-13(6-9-25)18(26)27/h2-3,10-11,13H,4-9H2,1H3,(H,26,27)(H,22,23,24)

>  <InChI Key>
BYAWAXOLOBCSIC-UHFFFAOYSA-N

