
 CHEMBL569913

 87 90  0  0  0  0  0  0  0  0999 V2000
   11.4878   -2.7944   -8.3272 C   0  0  0  0  0
   10.8910   -1.9759   -7.1909 C   0  0  0  0  0
   11.8207   -0.8311   -6.7945 C   0  0  0  0  0
   11.2589    0.0662   -5.6929 C   0  0  0  0  0
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   10.8505    0.3888   -3.3656 O   0  0  0  0  0
   11.0499    0.0224   -2.0724 C   0  0  0  0  0
   11.3929   -1.1013   -1.7224 O   0  0  0  0  0
   10.8135    1.0672   -1.1954 N   0  0  0  0  0
   11.0971    0.8953    0.2229 C   0  0  0  0  0
   12.3991    1.6083    0.6039 C   0  0  0  0  0
   12.4767    2.9980    0.1091 N   0  0  0  0  0
   12.0480    3.1973   -1.2906 C   0  0  0  0  0
   10.7305    2.4637   -1.6152 C   0  0  0  0  0
   13.3855    3.8286    0.7671 C   0  0  0  0  0
   13.8067    3.5481    1.8960 O   0  0  0  0  0
   13.8329    5.1469    0.0903 C   0  0  0  0  0
   12.8324    6.2797    0.3436 C   0  0  0  0  0
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   12.2850    8.7055   -0.2223 C   0  0  0  0  0
   12.1586    9.6279   -1.0115 O   0  0  0  0  0
   11.5796    8.6922    0.9215 O   0  0  0  0  0
   15.1419    5.4988    0.6459 N   0  0  0  0  0
   16.3108    5.3221   -0.0603 C   0  0  0  0  0
   16.3422    5.0142   -1.2477 O   0  0  0  0  0
   17.5726    5.5566    0.7120 C   0  0  0  0  0
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   19.8051    6.0162    2.1291 N   0  0  0  0  0
   18.5974    5.9298    2.7170 C   0  0  0  0  0
   17.4476    5.7272    2.0503 N   0  0  0  0  0
   18.5644    6.0039    4.1931 C   0  0  0  0  0
   17.3895    5.7491    4.9250 C   0  0  0  0  0
   17.3819    5.7698    6.3248 C   0  0  0  0  0
   18.5510    6.0492    7.0273 C   0  0  0  0  0
   19.7259    6.3164    6.3328 C   0  0  0  0  0
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   21.4933    5.8667    0.0860 S   0  0  0  0  0
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   21.6236    8.6106    0.8047 C   0  0  0  0  0
   22.8545    8.5097    1.7037 C   0  0  0  0  0
   24.1450    8.6861    0.9084 C   0  0  0  0  0
   24.2208    7.7360   -0.2838 C   0  0  0  0  0
   22.9719    7.8256   -1.1662 C   0  0  0  0  0
   10.8240   -3.6239   -8.5892 H   0  0  0  0  0
   12.4582   -3.2123   -8.0410 H   0  0  0  0  0
   11.6306   -2.1781   -9.2207 H   0  0  0  0  0
   10.7120   -2.6364   -6.3352 H   0  0  0  0  0
    9.9196   -1.5773   -7.5056 H   0  0  0  0  0
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   10.2949    0.4900   -6.0005 H   0  0  0  0  0
   11.9303    0.9253   -5.5679 H   0  0  0  0  0
   12.0151   -1.1866   -4.0990 H   0  0  0  0  0
   10.2478   -1.3189   -4.3624 H   0  0  0  0  0
   11.1532   -0.1646    0.4902 H   0  0  0  0  0
   10.2549    1.3324    0.7766 H   0  0  0  0  0
   12.5220    1.5816    1.6924 H   0  0  0  0  0
   13.2537    1.0781    0.1651 H   0  0  0  0  0
   11.9198    4.2607   -1.4990 H   0  0  0  0  0
   12.8581    2.8223   -1.9268 H   0  0  0  0  0
    9.9041    2.9175   -1.0602 H   0  0  0  0  0
   10.5052    2.5582   -2.6810 H   0  0  0  0  0
   13.9505    4.9747   -0.9840 H   0  0  0  0  0
   12.7401    6.4550    1.4231 H   0  0  0  0  0
   11.8323    5.9919   -0.0013 H   0  0  0  0  0
   13.3849    7.3745   -1.4303 H   0  0  0  0  0
   14.2226    7.9275    0.0355 H   0  0  0  0  0
   11.0585    9.5211    0.8887 H   0  0  0  0  0
   15.2342    5.5189    1.6606 H   0  0  0  0  0
   18.8214    5.4376   -1.0407 H   0  0  0  0  0
   16.4622    5.5110    4.4058 H   0  0  0  0  0
   16.4630    5.5545    6.8644 H   0  0  0  0  0
   18.5478    6.0527    8.1148 H   0  0  0  0  0
   20.6435    6.5306    6.8736 H   0  0  0  0  0
   20.6676    6.4958    4.4187 H   0  0  0  0  0
   20.8213    7.8722   -1.0584 H   0  0  0  0  0
   20.7134    8.4836    1.4009 H   0  0  0  0  0
   21.5735    9.6351    0.4102 H   0  0  0  0  0
   22.8010    9.2798    2.4822 H   0  0  0  0  0
   22.8671    7.5432    2.2207 H   0  0  0  0  0
   24.2099    9.7205    0.5493 H   0  0  0  0  0
   25.0075    8.5242    1.5647 H   0  0  0  0  0
   25.1075    7.9741   -0.8823 H   0  0  0  0  0
   24.3572    6.7098    0.0763 H   0  0  0  0  0
   22.9584    8.8164   -1.6393 H   0  0  0  0  0
   23.0457    7.1015   -1.9876 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL569913

>  <PubChem CID>
45485883

>  <Formula>
C32H43N5O6S

>  <Molecular Weight>
625.785000

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

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCCCOC(=O)N1CCN(CC1)C(=O)C(CCC(=O)O)NC(=O)C2=CC(=NC(=N2)C3=CC=CC=C3)SC4CCCCC4

>  <Isomeric SMILES>
CCCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CCC(=O)O)NC(=O)C2=CC(=NC(=N2)C3=CC=CC=C3)SC4CCCCC4

>  <InChI Std. ID>
InChI=1S/C32H43N5O6S/c1-2-3-10-21-43-32(42)37-19-17-36(18-20-37)31(41)25(15-16-28(38)39)34-30(40)26-22-27(44-24-13-8-5-9-14-24)35-29(33-26)23-11-6-4-7-12-23/h4,6-7,11-12,22,24-25H,2-3,5,8-10,13-21H2,1H3,(H,34,40)(H,38,39)/t25-/m0/s1

>  <InChI Key>
BTDKNKMHPMAUTP-VWLOTQADSA-N

