
 CHEMBL594266

 47 49  0  0  0  0  0  0  0  0999 V2000
   -1.1933   -1.3270   -1.6486 C   0  0  0  0  0
   -0.1900   -1.8816   -2.5516 N   0  0  0  0  0
    0.2565   -0.8936   -3.5572 C   0  0  0  0  0
    1.1529    0.2466   -3.0104 C   0  0  0  0  0
    2.3197   -0.2696   -2.2614 N   0  0  0  0  0
    1.9520   -1.3006   -1.2662 C   0  0  0  0  0
    0.9921   -2.3846   -1.8162 C   0  0  0  0  0
    3.3779   -0.6337   -3.1187 C   0  0  0  0  0
    4.1457    0.3689   -3.6791 C   0  0  0  0  0
    5.1667    0.0027   -4.5305 C   0  0  0  0  0
    5.4170   -1.2839   -4.8056 N   0  0  0  0  0
    4.6240   -2.1897   -4.2309 C   0  0  0  0  0
    3.6357   -1.9221   -3.3782 N   0  0  0  0  0
    4.8688   -3.5202   -4.5144 N   0  0  0  0  0
    5.9921    1.0170   -5.0446 N   0  0  0  0  0
    6.9681    0.5807   -6.0312 C   0  0  0  0  0
    7.7249    1.8028   -6.5097 C   0  0  0  0  0
    8.8805    2.2286   -5.8387 C   0  0  0  0  0
    9.5492    3.3881   -6.2409 C   0  0  0  0  0
    9.0583    4.1437   -7.3123 C   0  0  0  0  0
    7.8984    3.7313   -7.9779 C   0  0  0  0  0
    7.2369    2.5669   -7.5810 C   0  0  0  0  0
    9.7219    5.3910   -7.7634 C   0  0  0  0  0
    9.2659    6.1924   -8.5574 O   0  0  0  0  0
   10.9405    5.5572   -7.2212 O   0  0  0  0  0
   -1.5442   -2.0974   -0.9520 H   0  0  0  0  0
   -2.0727   -0.9979   -2.2137 H   0  0  0  0  0
   -0.8296   -0.4788   -1.0598 H   0  0  0  0  0
   -0.6151   -0.4588   -4.0628 H   0  0  0  0  0
    0.8069   -1.4342   -4.3383 H   0  0  0  0  0
    1.4560    0.9020   -3.8363 H   0  0  0  0  0
    0.5673    0.8781   -2.3313 H   0  0  0  0  0
    2.8476   -1.7680   -0.8349 H   0  0  0  0  0
    1.4600   -0.7856   -0.4320 H   0  0  0  0  0
    1.5418   -3.0498   -2.4929 H   0  0  0  0  0
    0.6704   -3.0283   -0.9885 H   0  0  0  0  0
    3.9671    1.4065   -3.4276 H   0  0  0  0  0
    4.5134   -4.0912   -3.7612 H   0  0  0  0  0
    5.8374   -3.6380   -4.7695 H   0  0  0  0  0
    5.4264    1.7861   -5.3901 H   0  0  0  0  0
    6.4837    0.0973   -6.8891 H   0  0  0  0  0
    7.6774   -0.1375   -5.6004 H   0  0  0  0  0
    9.2561    1.6638   -4.9876 H   0  0  0  0  0
   10.4411    3.7008   -5.7031 H   0  0  0  0  0
    7.5048    4.3173   -8.8054 H   0  0  0  0  0
    6.3332    2.2635   -8.1055 H   0  0  0  0  0
   11.2643    6.3888   -7.6247 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  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  8  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
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 16 42  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 19 20  2  0  0  0
 19 44  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
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 23 24  2  0  0  0
 25 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL594266

>  <PubChem CID>
46228087

>  <Formula>
C17H22N6O2

>  <Molecular Weight>
342.403000

>  <IUPAC Name>
4-[[[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]methyl]benzoic acid

>  <XlogP>
-0.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CN1CCN(CC1)C2=CC(=NC(=N2)N)NCC3=CC=C(C=C3)C(=O)O

>  <Isomeric SMILES>
CN1CCN(CC1)C2=CC(=NC(=N2)N)NCC3=CC=C(C=C3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C17H22N6O2/c1-22-6-8-23(9-7-22)15-10-14(20-17(18)21-15)19-11-12-2-4-13(5-3-12)16(24)25/h2-5,10H,6-9,11H2,1H3,(H,24,25)(H3,18,19,20,21)

>  <InChI Key>
BISUKAQGRPXHOK-UHFFFAOYSA-N

