
 CHEMBL565249

 87 90  0  0  0  0  0  0  0  0999 V2000
   16.7163    3.7229   -5.0120 C   0  0  0  0  0
   15.9101    4.4600   -6.0701 C   0  0  0  0  0
   14.4826    3.9201   -6.1608 C   0  0  0  0  0
   13.6656    4.6724   -7.2148 C   0  0  0  0  0
   12.2302    4.1595   -7.3283 C   0  0  0  0  0
   11.5223    4.4051   -6.1017 O   0  0  0  0  0
   11.2454    3.3269   -5.3203 C   0  0  0  0  0
   11.5225    2.1740   -5.6179 O   0  0  0  0  0
   10.6512    3.6921   -4.1217 N   0  0  0  0  0
   10.6220    2.7130   -3.0448 C   0  0  0  0  0
   11.8947    2.8365   -2.1921 C   0  0  0  0  0
   12.2329    4.2222   -1.8030 N   0  0  0  0  0
   11.9703    5.2804   -2.8017 C   0  0  0  0  0
   10.6939    5.0606   -3.6283 C   0  0  0  0  0
   13.1909    4.3583   -0.7969 C   0  0  0  0  0
   13.5511    3.3927   -0.1121 O   0  0  0  0  0
   13.8234    5.7463   -0.5376 C   0  0  0  0  0
   13.3848    6.3316    0.8147 C   0  0  0  0  0
   12.0060    6.9837    0.7948 C   0  0  0  0  0
   10.8793    6.0024    0.9397 C   0  0  0  0  0
   10.1704    5.5876    0.0386 O   0  0  0  0  0
   10.6906    5.6119    2.2128 O   0  0  0  0  0
   15.2744    5.5481   -0.5162 N   0  0  0  0  0
   16.1525    6.2710   -1.3084 C   0  0  0  0  0
   15.7683    7.1111   -2.1163 O   0  0  0  0  0
   17.6173    5.9626   -1.0914 C   0  0  0  0  0
   18.5102    6.5093   -1.9367 N   0  0  0  0  0
   19.8089    6.2383   -1.6952 C   0  0  0  0  0
   20.1835    5.4178   -0.6451 C   0  0  0  0  0
   19.1952    4.9536    0.2003 C   0  0  0  0  0
   17.9011    5.1991   -0.0171 N   0  0  0  0  0
   19.6033    4.2306    1.3325 N   0  0  0  0  0
   18.6185    4.1765    2.4104 C   0  0  0  0  0
   19.2216    3.4597    3.6153 C   0  0  0  0  0
   18.3872    3.6494    4.8786 C   0  0  0  0  0
   18.6469    2.3737    5.6506 C   0  0  0  0  0
   18.6275    1.3602    4.6009 N   0  0  0  0  0
   19.3002    1.9412    3.4382 C   0  0  0  0  0
   20.8037    6.9610   -2.5246 C   0  0  0  0  0
   20.4722    8.1846   -3.1378 C   0  0  0  0  0
   21.4248    8.9411   -3.8285 C   0  0  0  0  0
   22.7352    8.4863   -3.9320 C   0  0  0  0  0
   23.0861    7.2653   -3.3672 C   0  0  0  0  0
   22.1297    6.5091   -2.6800 C   0  0  0  0  0
   17.7167    4.1583   -4.9253 H   0  0  0  0  0
   16.8272    2.6654   -5.2725 H   0  0  0  0  0
   16.2321    3.7867   -4.0321 H   0  0  0  0  0
   16.4107    4.3610   -7.0402 H   0  0  0  0  0
   15.8874    5.5278   -5.8230 H   0  0  0  0  0
   14.0057    4.0148   -5.1794 H   0  0  0  0  0
   14.5056    2.8519   -6.4076 H   0  0  0  0  0
   14.1543    4.5825   -8.1921 H   0  0  0  0  0
   13.6452    5.7374   -6.9522 H   0  0  0  0  0
   12.2108    3.1061   -7.6283 H   0  0  0  0  0
   11.7097    4.7223   -8.1111 H   0  0  0  0  0
   10.5269    1.6966   -3.4413 H   0  0  0  0  0
    9.7345    2.9159   -2.4337 H   0  0  0  0  0
   11.7901    2.2171   -1.2937 H   0  0  0  0  0
   12.7555    2.4547   -2.7557 H   0  0  0  0  0
   11.8776    6.2463   -2.3002 H   0  0  0  0  0
   12.8473    5.3181   -3.4578 H   0  0  0  0  0
    9.8079    5.2119   -2.9999 H   0  0  0  0  0
   10.6401    5.7857   -4.4459 H   0  0  0  0  0
   13.6065    6.4576   -1.3315 H   0  0  0  0  0
   14.1047    7.1116    1.0976 H   0  0  0  0  0
   13.4381    5.5664    1.5995 H   0  0  0  0  0
   11.8491    7.5682   -0.1179 H   0  0  0  0  0
   11.9234    7.6963    1.6247 H   0  0  0  0  0
    9.9350    4.9883    2.1735 H   0  0  0  0  0
   15.6573    4.8052    0.0657 H   0  0  0  0  0
   21.2216    5.2266   -0.4058 H   0  0  0  0  0
   19.9450    3.3187    1.0382 H   0  0  0  0  0
   17.6967    3.6785    2.0871 H   0  0  0  0  0
   18.3656    5.2027    2.7075 H   0  0  0  0  0
   20.2335    3.8432    3.8102 H   0  0  0  0  0
   17.3207    3.7426    4.6389 H   0  0  0  0  0
   18.6885    4.5403    5.4387 H   0  0  0  0  0
   19.6268    2.4025    6.1407 H   0  0  0  0  0
   17.8791    2.1869    6.4062 H   0  0  0  0  0
   19.0903    0.5053    4.9050 H   0  0  0  0  0
   20.3487    1.6230    3.4045 H   0  0  0  0  0
   18.8166    1.5923    2.5205 H   0  0  0  0  0
   19.4583    8.5758   -3.0571 H   0  0  0  0  0
   21.1403    9.8918   -4.2720 H   0  0  0  0  0
   23.4797    9.0815   -4.4541 H   0  0  0  0  0
   24.1068    6.9010   -3.4523 H   0  0  0  0  0
   22.4489    5.5581   -2.2605 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
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  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
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 11 12  1  0  0  0
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 15 16  2  0  0  0
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 41 42  2  0  0  0
 41 84  1  0  0  0
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 43 86  1  0  0  0
 44 87  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL565249

>  <PubChem CID>
45485893

>  <Formula>
C31H43N7O6

>  <Molecular Weight>
609.728000

>  <IUPAC Name>
(4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[4-phenyl-6-(pyrrolidin-3-ylmethylamino)pyrimidine-2-carbonyl]amino]pentanoic acid

>  <XlogP>
0.4

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCCCCOC(=O)N1CCN(CC1)C(=O)C(CCC(=O)O)NC(=O)C2=NC(=CC(=N2)NCC3CCNC3)C4=CC=CC=C4

>  <Isomeric SMILES>
CCCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CCC(=O)O)NC(=O)C2=NC(=CC(=N2)NCC3CCNC3)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C31H43N7O6/c1-2-3-7-18-44-31(43)38-16-14-37(15-17-38)30(42)24(10-11-27(39)40)35-29(41)28-34-25(23-8-5-4-6-9-23)19-26(36-28)33-21-22-12-13-32-20-22/h4-6,8-9,19,22,24,32H,2-3,7,10-18,20-21H2,1H3,(H,35,41)(H,39,40)(H,33,34,36)/t22?,24-/m0/s1

>  <InChI Key>
AXDIPPOKVUZQIS-GITCGBDTSA-N

