
 CHEMBL1762702

 74 77  0  0  0  0  0  0  0  0999 V2000
   14.2141    1.0789    1.6097 C   0  0  0  0  0
   12.8066    1.0232    1.4129 O   0  0  0  0  0
   12.4235    1.6230    0.1789 C   0  0  0  0  0
   10.9070    1.5288    0.0430 C   0  0  0  0  0
   10.4470    2.1644   -1.2647 C   0  0  0  0  0
    8.9933    2.2087   -1.4335 N   0  0  0  0  0
    8.3634    1.1269   -2.1961 C   0  0  0  0  0
    7.8241    0.0192   -1.3237 C   0  0  0  0  0
    6.5360    0.1020   -0.7843 C   0  0  0  0  0
    6.0753   -0.9317    0.0152 C   0  0  0  0  0
    6.8015   -2.0289    0.3149 N   0  0  0  0  0
    8.0428   -2.0915   -0.2104 C   0  0  0  0  0
    8.5890   -1.1117   -1.0268 C   0  0  0  0  0
    8.1663    3.2267   -0.9553 C   0  0  0  0  0
    6.9658    3.2677   -1.2479 O   0  0  0  0  0
    8.7607    4.3012   -0.0260 C   0  0  0  0  0
    8.6921    5.6452   -0.6392 N   0  0  0  0  0
    9.6986    5.8131   -1.7085 C   0  0  0  0  0
    9.7300    7.2401   -2.3057 C   0  0  0  0  0
    9.9243    8.2432   -1.2346 N   0  0  0  0  0
    8.8963    8.1212   -0.1802 C   0  0  0  0  0
    8.8919    6.6839    0.3926 C   0  0  0  0  0
   10.1536    9.5450   -1.7182 C   0  0  0  0  0
   10.2486    9.7489   -3.0469 N   0  0  0  0  0
   10.5219   10.9803   -3.4974 C   0  0  0  0  0
   10.7308   12.0388   -2.7097 N   0  0  0  0  0
   10.6445   11.8211   -1.3911 C   0  0  0  0  0
   10.3687   10.5922   -0.8422 C   0  0  0  0  0
   10.6216   11.1010   -4.8752 N   0  0  0  0  0
   11.6377   12.0235   -5.3623 C   0  0  0  0  0
   13.0591   11.4930   -5.1284 C   0  0  0  0  0
   14.1082   12.4148   -5.7024 C   0  0  0  0  0
   14.6441   13.4485   -4.9211 C   0  0  0  0  0
   15.6024   14.3133   -5.4539 C   0  0  0  0  0
   16.0241   14.1516   -6.7716 C   0  0  0  0  0
   15.4950   13.1332   -7.5616 C   0  0  0  0  0
   14.5377   12.2671   -7.0288 C   0  0  0  0  0
   17.2037   15.2180   -7.4291 Cl  0  0  0  0  0
   14.4474    0.6065    2.5675 H   0  0  0  0  0
   14.5556    2.1182    1.6395 H   0  0  0  0  0
   14.7335    0.5347    0.8150 H   0  0  0  0  0
   12.9109    1.0963   -0.6500 H   0  0  0  0  0
   12.7403    2.6725    0.1695 H   0  0  0  0  0
   10.4301    2.0039    0.9078 H   0  0  0  0  0
   10.6071    0.4778    0.0926 H   0  0  0  0  0
   10.8822    1.6272   -2.1158 H   0  0  0  0  0
   10.8322    3.1857   -1.3352 H   0  0  0  0  0
    9.0825    0.7229   -2.9188 H   0  0  0  0  0
    7.5446    1.5343   -2.8028 H   0  0  0  0  0
    5.8963    0.9574   -0.9824 H   0  0  0  0  0
    5.0790   -0.9005    0.4471 H   0  0  0  0  0
    8.6088   -2.9810    0.0514 H   0  0  0  0  0
    9.5942   -1.2338   -1.4143 H   0  0  0  0  0
    9.7724    4.0733    0.3122 H   0  0  0  0  0
    8.1295    4.2702    0.8726 H   0  0  0  0  0
    9.4942    5.1109   -2.5249 H   0  0  0  0  0
   10.6993    5.5846   -1.3179 H   0  0  0  0  0
   10.5577    7.2733   -3.0255 H   0  0  0  0  0
    8.7928    7.4324   -2.8451 H   0  0  0  0  0
    9.0869    8.7993    0.6579 H   0  0  0  0  0
    7.9063    8.3630   -0.5890 H   0  0  0  0  0
    9.8409    6.5126    0.9190 H   0  0  0  0  0
    8.0881    6.6188    1.1359 H   0  0  0  0  0
   10.8224   12.6885   -0.7633 H   0  0  0  0  0
   10.3589   10.4701    0.2306 H   0  0  0  0  0
   10.6688   10.1571   -5.2412 H   0  0  0  0  0
   11.5105   13.0237   -4.9287 H   0  0  0  0  0
   11.4754   12.1478   -6.4403 H   0  0  0  0  0
   13.1666   10.4961   -5.5758 H   0  0  0  0  0
   13.2529   11.3538   -4.0573 H   0  0  0  0  0
   14.3167   13.5856   -3.8919 H   0  0  0  0  0
   16.0125   15.1090   -4.8379 H   0  0  0  0  0
   15.8216   13.0092   -8.5905 H   0  0  0  0  0
   14.1299   11.4768   -7.6557 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  5  6  1  0  0  0
  5 46  1  0  0  0
  5 47  1  0  0  0
  6 14  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 48  1  0  0  0
  7 49  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 50  1  0  0  0
 10 11  2  0  0  0
 10 51  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 52  1  0  0  0
 13 53  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 54  1  0  0  0
 16 55  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 56  1  0  0  0
 18 57  1  0  0  0
 19 20  1  0  0  0
 19 58  1  0  0  0
 19 59  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 21 60  1  0  0  0
 21 61  1  0  0  0
 22 62  1  0  0  0
 22 63  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 64  1  0  0  0
 28 65  1  0  0  0
 29 30  1  0  0  0
 29 66  1  0  0  0
 30 31  1  0  0  0
 30 67  1  0  0  0
 30 68  1  0  0  0
 31 32  1  0  0  0
 31 69  1  0  0  0
 31 70  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 71  1  0  0  0
 34 35  2  0  0  0
 34 72  1  0  0  0
 35 36  1  0  0  0
 35 38  1  0  0  0
 36 37  2  0  0  0
 36 73  1  0  0  0
 37 74  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1762702

>  <PubChem CID>
54580025

>  <Formula>
C28H36ClN7O2

>  <Molecular Weight>
538.093000

>  <IUPAC Name>
2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-(3-methoxypropyl)-N-(pyridin-4-ylmethyl)acetamide

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COCCCN(CC1=CC=NC=C1)C(=O)CN2CCN(CC2)C3=NC(=NC=C3)NCCC4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
COCCCN(CC1=CC=NC=C1)C(=O)CN2CCN(CC2)C3=NC(=NC=C3)NCCC4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C28H36ClN7O2/c1-38-20-2-15-36(21-24-7-11-30-12-8-24)27(37)22-34-16-18-35(19-17-34)26-10-14-32-28(33-26)31-13-9-23-3-5-25(29)6-4-23/h3-8,10-12,14H,2,9,13,15-22H2,1H3,(H,31,32,33)

>  <InChI Key>
BVFXQUSSAAQIQC-UHFFFAOYSA-N

