
 CHEMBL567840

 87 90  0  0  0  0  0  0  0  0999 V2000
    1.8202    4.7135    1.2240 C   0  0  0  0  0
    2.9231    4.5170    0.1958 C   0  0  0  0  0
    3.6666    3.1965    0.4105 C   0  0  0  0  0
    4.8157    2.9866   -0.5810 C   0  0  0  0  0
    5.9755    3.9483   -0.3280 C   0  0  0  0  0
    7.0514    3.7980   -1.2633 O   0  0  0  0  0
    7.8989    2.7560   -1.0597 C   0  0  0  0  0
    7.6815    1.8329   -0.2861 O   0  0  0  0  0
    9.0645    2.8870   -1.8018 N   0  0  0  0  0
    9.5948    4.2213   -2.0927 C   0  0  0  0  0
   10.5100    4.6792   -0.9349 C   0  0  0  0  0
   11.5529    3.6728   -0.6534 N   0  0  0  0  0
   11.0543    2.2924   -0.4774 C   0  0  0  0  0
   10.1053    1.8798   -1.6141 C   0  0  0  0  0
   12.9032    3.9124   -0.4668 C   0  0  0  0  0
   13.6888    2.9851   -0.2294 O   0  0  0  0  0
   13.4575    5.3537   -0.5516 C   0  0  0  0  0
   13.4816    6.0278    0.8268 C   0  0  0  0  0
   14.4837    5.4140    1.8062 C   0  0  0  0  0
   14.5499    6.2366    3.0602 C   0  0  0  0  0
   13.7242    6.2469    3.9590 O   0  0  0  0  0
   15.6273    7.0437    3.1050 O   0  0  0  0  0
   14.7741    5.2381   -1.1638 N   0  0  0  0  0
   15.5482    6.3126   -1.5638 C   0  0  0  0  0
   15.2278    7.4779   -1.3775 O   0  0  0  0  0
   16.8296    5.8985   -2.2439 C   0  0  0  0  0
   16.8179    4.6834   -2.8299 N   0  0  0  0  0
   17.9622    4.3061   -3.4233 C   0  0  0  0  0
   19.0910    5.1078   -3.3832 C   0  0  0  0  0
   19.0337    6.3081   -2.6892 C   0  0  0  0  0
   17.8820    6.7267   -2.1473 N   0  0  0  0  0
   20.1900    7.1067   -2.5718 N   0  0  0  0  0
   21.3584    6.3853   -2.0195 C   0  0  0  0  0
   22.6041    7.3007   -1.9757 C   0  0  0  0  0
   22.4182    8.5915   -1.2827 N   0  0  0  0  0
   21.2202    9.2607   -1.8401 C   0  0  0  0  0
   19.9357    8.3983   -1.8896 C   0  0  0  0  0
   22.3141    8.4163    0.1646 C   0  0  0  0  0
   17.9356    2.9997   -4.1145 C   0  0  0  0  0
   16.7631    2.5390   -4.7420 C   0  0  0  0  0
   16.7285    1.3128   -5.4133 C   0  0  0  0  0
   17.8675    0.5150   -5.4666 C   0  0  0  0  0
   19.0367    0.9389   -4.8440 C   0  0  0  0  0
   19.0688    2.1659   -4.1737 C   0  0  0  0  0
    1.2969    5.6567    1.0388 H   0  0  0  0  0
    2.2336    4.7500    2.2368 H   0  0  0  0  0
    1.0880    3.9019    1.1781 H   0  0  0  0  0
    3.6105    5.3656    0.2672 H   0  0  0  0  0
    2.4888    4.5350   -0.8103 H   0  0  0  0  0
    2.9565    2.3670    0.3057 H   0  0  0  0  0
    4.0557    3.1500    1.4353 H   0  0  0  0  0
    4.4600    3.0864   -1.6137 H   0  0  0  0  0
    5.1674    1.9522   -0.4899 H   0  0  0  0  0
    6.3591    3.8553    0.6943 H   0  0  0  0  0
    5.6372    4.9807   -0.4472 H   0  0  0  0  0
    8.7934    4.9496   -2.2465 H   0  0  0  0  0
   10.1684    4.1527   -3.0244 H   0  0  0  0  0
   10.9304    5.6561   -1.1685 H   0  0  0  0  0
    9.9260    4.7854   -0.0128 H   0  0  0  0  0
   11.8771    1.5731   -0.4194 H   0  0  0  0  0
   10.5287    2.2713    0.4843 H   0  0  0  0  0
   10.6585    1.8039   -2.5581 H   0  0  0  0  0
    9.6620    0.9003   -1.4068 H   0  0  0  0  0
   12.8709    5.9572   -1.2456 H   0  0  0  0  0
   12.4788    5.9957    1.2709 H   0  0  0  0  0
   13.7198    7.0920    0.7040 H   0  0  0  0  0
   15.4899    5.3538    1.3775 H   0  0  0  0  0
   14.2004    4.3952    2.0899 H   0  0  0  0  0
   15.5219    7.5451    3.9406 H   0  0  0  0  0
   15.1283    4.3039   -1.3552 H   0  0  0  0  0
   19.9937    4.8175   -3.9049 H   0  0  0  0  0
   21.6201    5.5193   -2.6376 H   0  0  0  0  0
   21.1294    6.0133   -1.0123 H   0  0  0  0  0
   23.4442    6.7528   -1.5312 H   0  0  0  0  0
   22.9076    7.5177   -3.0086 H   0  0  0  0  0
   21.0186   10.1867   -1.2875 H   0  0  0  0  0
   21.4636    9.5744   -2.8639 H   0  0  0  0  0
   19.5740    8.2302   -0.8667 H   0  0  0  0  0
   19.1709    8.9675   -2.4332 H   0  0  0  0  0
   22.2300    9.3899    0.6595 H   0  0  0  0  0
   23.2236    7.9465    0.5557 H   0  0  0  0  0
   21.4598    7.8046    0.4704 H   0  0  0  0  0
   15.8590    3.1452   -4.7169 H   0  0  0  0  0
   15.8104    0.9835   -5.8934 H   0  0  0  0  0
   17.8415   -0.4385   -5.9877 H   0  0  0  0  0
   19.9254    0.3137   -4.8743 H   0  0  0  0  0
   19.9955    2.4533   -3.6816 H   0  0  0  0  0
  1  2  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  2  3  1  0  0  0
  2 48  1  0  0  0
  2 49  1  0  0  0
  3  4  1  0  0  0
  3 50  1  0  0  0
  3 51  1  0  0  0
  4  5  1  0  0  0
  4 52  1  0  0  0
  4 53  1  0  0  0
  5  6  1  0  0  0
  5 54  1  0  0  0
  5 55  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
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 10 57  1  0  0  0
 11 12  1  0  0  0
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 15 17  1  0  0  0
 15 16  2  0  0  0
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 32 37  1  0  0  0
 32 33  1  0  0  0
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 39 40  2  0  0  0
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 40 41  1  0  0  0
 40 83  1  0  0  0
 41 42  2  0  0  0
 41 84  1  0  0  0
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 42 85  1  0  0  0
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 43 86  1  0  0  0
 44 87  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL567840

>  <PubChem CID>
45485897

>  <Formula>
C31H43N7O6

>  <Molecular Weight>
609.728000

>  <IUPAC Name>
(4S)-4-[[4-(4-methylpiperazin-1-yl)-6-phenylpyrimidine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid

>  <XlogP>
0.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCCCCOC(=O)N1CCN(CC1)C(=O)C(CCC(=O)O)NC(=O)C2=NC(=CC(=N2)N3CCN(CC3)C)C4=CC=CC=C4

>  <Isomeric SMILES>
CCCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CCC(=O)O)NC(=O)C2=NC(=CC(=N2)N3CCN(CC3)C)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C31H43N7O6/c1-3-4-8-21-44-31(43)38-19-17-37(18-20-38)30(42)24(11-12-27(39)40)33-29(41)28-32-25(23-9-6-5-7-10-23)22-26(34-28)36-15-13-35(2)14-16-36/h5-7,9-10,22,24H,3-4,8,11-21H2,1-2H3,(H,33,41)(H,39,40)/t24-/m0/s1

>  <InChI Key>
AXDLCTBYPALFAX-DEOSSOPVSA-N

