
 CHEMBL570150

 88 91  0  0  0  0  0  0  0  0999 V2000
   12.8940    2.9235   10.7384 C   0  0  0  0  0
   12.8990    3.1852    9.2410 C   0  0  0  0  0
   13.8634    2.2509    8.5108 C   0  0  0  0  0
   13.8651    2.5229    7.0080 C   0  0  0  0  0
   14.8147    1.5871    6.2671 C   0  0  0  0  0
   14.8336    1.9160    4.8694 O   0  0  0  0  0
   13.8791    1.3248    4.1013 C   0  0  0  0  0
   13.0205    0.5709    4.5415 O   0  0  0  0  0
   13.9828    1.6817    2.7714 N   0  0  0  0  0
   12.9566    1.2623    1.8219 C   0  0  0  0  0
   12.1181    2.4656    1.3633 C   0  0  0  0  0
   12.9569    3.5964    0.9134 N   0  0  0  0  0
   14.0290    3.9604    1.8558 C   0  0  0  0  0
   14.8616    2.7386    2.2766 C   0  0  0  0  0
   12.4470    4.4007   -0.0990 C   0  0  0  0  0
   11.3192    4.1807   -0.5609 O   0  0  0  0  0
   13.2120    5.6503   -0.6139 C   0  0  0  0  0
   13.0314    6.8274    0.3549 C   0  0  0  0  0
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   12.2279   10.1256    0.4584 O   0  0  0  0  0
   13.9406    9.3711    1.6750 O   0  0  0  0  0
   14.6272    5.4055   -0.9109 N   0  0  0  0  0
   15.1989    4.7342   -1.9788 C   0  0  0  0  0
   16.3843    4.4166   -1.8528 O   0  0  0  0  0
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   13.1541    3.8372   -5.4995 C   0  0  0  0  0
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   14.9184    3.4076   -3.9978 N   0  0  0  0  0
   14.7694    2.0631   -5.9396 N   0  0  0  0  0
   16.1319    1.5989   -5.5359 C   0  0  0  0  0
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   16.3744    0.5017   -7.7450 N   0  0  0  0  0
   15.0033    0.8563   -8.1082 C   0  0  0  0  0
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   11.5470    5.7028   -4.9836 C   0  0  0  0  0
   11.5056    7.0568   -4.5996 C   0  0  0  0  0
   10.4036    7.8661   -4.8914 C   0  0  0  0  0
    9.3136    7.3370   -5.5749 C   0  0  0  0  0
    9.3217    5.9995   -5.9582 C   0  0  0  0  0
   10.4242    5.1916   -5.6615 C   0  0  0  0  0
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   13.8880    3.0836   11.1680 H   0  0  0  0  0
   12.5864    1.8957   10.9562 H   0  0  0  0  0
   13.1820    4.2286    9.0593 H   0  0  0  0  0
   11.8838    3.0516    8.8495 H   0  0  0  0  0
   13.5762    1.2085    8.6957 H   0  0  0  0  0
   14.8766    2.3827    8.9096 H   0  0  0  0  0
   14.1560    3.5624    6.8109 H   0  0  0  0  0
   12.8507    2.4151    6.6059 H   0  0  0  0  0
   14.5562    0.5327    6.4228 H   0  0  0  0  0
   15.8375    1.7217    6.6362 H   0  0  0  0  0
   12.3063    0.4928    2.2506 H   0  0  0  0  0
   13.4753    0.8209    0.9625 H   0  0  0  0  0
   11.4374    2.1433    0.5687 H   0  0  0  0  0
   11.5070    2.8390    2.1945 H   0  0  0  0  0
   14.6901    4.7224    1.4572 H   0  0  0  0  0
   13.5339    4.3955    2.7333 H   0  0  0  0  0
   15.3975    2.3352    1.4101 H   0  0  0  0  0
   15.6060    3.0334    3.0206 H   0  0  0  0  0
   12.7115    5.9317   -1.5415 H   0  0  0  0  0
   13.6148    6.6811    1.2704 H   0  0  0  0  0
   11.9818    6.8828    0.6732 H   0  0  0  0  0
   12.8794    8.3049   -1.2303 H   0  0  0  0  0
   14.4952    8.1812   -0.5408 H   0  0  0  0  0
   13.6355   10.1669    2.1606 H   0  0  0  0  0
   15.3108    5.5708   -0.1856 H   0  0  0  0  0
   12.6016    3.6157   -6.3996 H   0  0  0  0  0
   16.1664    1.3617   -4.4656 H   0  0  0  0  0
   16.8625    2.3921   -5.7431 H   0  0  0  0  0
   17.5640    0.0410   -6.0543 H   0  0  0  0  0
   15.8855   -0.5133   -6.0030 H   0  0  0  0  0
   14.8815    0.9610   -9.1893 H   0  0  0  0  0
   14.3549    0.0331   -7.7839 H   0  0  0  0  0
   15.1776    3.0034   -7.7959 H   0  0  0  0  0
   13.5362    2.3307   -7.6736 H   0  0  0  0  0
   16.6434    0.6071  -10.2666 H   0  0  0  0  0
   18.1029    1.4605  -10.2479 H   0  0  0  0  0
   12.3468    7.4960   -4.0656 H   0  0  0  0  0
   10.3990    8.9078   -4.5810 H   0  0  0  0  0
    8.4548    7.9640   -5.8000 H   0  0  0  0  0
    8.4658    5.5792   -6.4798 H   0  0  0  0  0
   10.3799    4.1442   -5.9522 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL570150

>  <PubChem CID>
45485905

>  <Formula>
C31H42N8O7

>  <Molecular Weight>
638.726000

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

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
3

>  <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(=O)N)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(=O)N)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C31H42N8O7/c1-2-3-7-20-46-31(45)39-18-14-37(15-19-39)29(43)23(10-11-26(40)41)34-28(42)27-33-24(22-8-5-4-6-9-22)21-25(35-27)36-12-16-38(17-13-36)30(32)44/h4-6,8-9,21,23H,2-3,7,10-20H2,1H3,(H2,32,44)(H,34,42)(H,40,41)/t23-/m0/s1

>  <InChI Key>
BIMYKYJNZDMNIX-QHCPKHFHSA-N

