
 CHEMBL556330

 94 97  0  0  0  0  0  0  0  0999 V2000
    2.4083    5.5330   -5.2504 C   0  0  0  0  0
    3.5440    5.0329   -4.3703 C   0  0  0  0  0
    4.4302    4.0353   -5.1174 C   0  0  0  0  0
    5.5684    3.4690   -4.2617 C   0  0  0  0  0
    6.5781    4.4953   -3.7447 C   0  0  0  0  0
    7.3015    5.2564   -4.8557 C   0  0  0  0  0
    8.2899    6.1423   -4.3044 O   0  0  0  0  0
    7.8150    7.3109   -3.7950 C   0  0  0  0  0
    6.6279    7.6141   -3.7771 O   0  0  0  0  0
    8.8135    8.1040   -3.2662 N   0  0  0  0  0
    8.4487    9.2144   -2.3888 C   0  0  0  0  0
    8.7986    8.8620   -0.9303 C   0  0  0  0  0
   10.2131    8.4505   -0.8138 N   0  0  0  0  0
   10.5959    7.3605   -1.7305 C   0  0  0  0  0
   10.2207    7.6999   -3.1827 C   0  0  0  0  0
   11.1961    9.0422   -0.0332 C   0  0  0  0  0
   12.3703    8.6567   -0.0791 O   0  0  0  0  0
   10.8175   10.1844    0.9314 C   0  0  0  0  0
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    9.5737    8.6880    2.5861 C   0  0  0  0  0
    9.4615    8.2638    4.0258 C   0  0  0  0  0
    9.7862    8.8996    5.0129 O   0  0  0  0  0
    8.8870    7.0510    4.1502 O   0  0  0  0  0
   11.8483   11.2104    0.8056 N   0  0  0  0  0
   11.5831   12.5316    1.0867 C   0  0  0  0  0
   10.4933   12.9176    1.5002 O   0  0  0  0  0
   12.7074   13.4902    0.8575 C   0  0  0  0  0
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   13.7784   13.0452    0.1527 N   0  0  0  0  0
   15.9010   13.4668   -0.9003 C   0  0  0  0  0
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   16.7556   12.0902   -2.7358 C   0  0  0  0  0
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   13.5589   17.0213    1.6410 N   0  0  0  0  0
   14.6464   17.3174    2.5963 C   0  0  0  0  0
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   13.3656   19.3817    3.3660 C   0  0  0  0  0
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   13.8790   19.2963    5.8037 N   0  0  0  0  0
    1.7888    6.2479   -4.6998 H   0  0  0  0  0
    1.7677    4.7065   -5.5739 H   0  0  0  0  0
    2.7968    6.0367   -6.1414 H   0  0  0  0  0
    3.1244    4.5591   -3.4753 H   0  0  0  0  0
    4.1315    5.8952   -4.0386 H   0  0  0  0  0
    4.8354    4.5012   -6.0227 H   0  0  0  0  0
    3.8111    3.1956   -5.4578 H   0  0  0  0  0
    6.1026    2.7133   -4.8507 H   0  0  0  0  0
    5.1375    2.9417   -3.4015 H   0  0  0  0  0
    7.3264    3.9795   -3.1293 H   0  0  0  0  0
    6.0862    5.1933   -3.0587 H   0  0  0  0  0
    6.6162    5.8181   -5.4995 H   0  0  0  0  0
    7.8377    4.5489   -5.4979 H   0  0  0  0  0
    7.3830    9.4514   -2.4680 H   0  0  0  0  0
    9.0168   10.0926   -2.7157 H   0  0  0  0  0
    8.5429    9.6987   -0.2846 H   0  0  0  0  0
    8.1997    8.0050   -0.5992 H   0  0  0  0  0
   11.6657    7.1393   -1.6723 H   0  0  0  0  0
   10.0532    6.4670   -1.4005 H   0  0  0  0  0
   10.8160    8.5517   -3.5329 H   0  0  0  0  0
   10.4387    6.8525   -3.8385 H   0  0  0  0  0
    9.8841   10.6650    0.6454 H   0  0  0  0  0
   10.5625   10.5443    3.0485 H   0  0  0  0  0
   11.6599    9.2275    2.6931 H   0  0  0  0  0
    9.7553    7.7927    1.9821 H   0  0  0  0  0
    8.6143    9.1245    2.2891 H   0  0  0  0  0
    8.8610    6.8983    5.1185 H   0  0  0  0  0
   12.7834   10.9522    0.4912 H   0  0  0  0  0
   11.6820   15.0249    1.9204 H   0  0  0  0  0
   15.4855   15.9643    0.1637 H   0  0  0  0  0
   14.6995   12.1438   -2.1236 H   0  0  0  0  0
   16.5683   11.3707   -3.5287 H   0  0  0  0  0
   18.8653   12.2275   -3.1429 H   0  0  0  0  0
   19.2810   13.8610   -1.3233 H   0  0  0  0  0
   17.4385   14.6342    0.0983 H   0  0  0  0  0
   15.6228   17.0202    2.1961 H   0  0  0  0  0
   14.4950   16.7541    3.5254 H   0  0  0  0  0
   15.5076   19.0233    3.6066 H   0  0  0  0  0
   14.9957   19.3396    1.9604 H   0  0  0  0  0
   13.4508   20.4760    3.4098 H   0  0  0  0  0
   11.3148   19.3955    2.6356 H   0  0  0  0  0
   12.5368   19.5670    1.3811 H   0  0  0  0  0
   11.8546   17.0131    2.9145 H   0  0  0  0  0
   11.5165   17.3820    1.2135 H   0  0  0  0  0
   12.8399   17.7975    4.7963 H   0  0  0  0  0
   11.9587   19.3042    5.0085 H   0  0  0  0  0
   14.7693   18.8159    5.6875 H   0  0  0  0  0
   13.5221   19.0008    6.7127 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL556330

>  <PubChem CID>
45271155

>  <Formula>
C34H48N6O6

>  <Molecular Weight>
636.794000

>  <IUPAC Name>
(4S)-4-[[4-[4-(aminomethyl)piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-(4-hexoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCCCCOC(=O)N1CCN(CC1)C(=O)C(CCC(=O)O)NC(=O)C2=CC(=CC(=N2)C3=CC=CC=C3)N4CCC(CC4)CN

>  <Isomeric SMILES>
CCCCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CCC(=O)O)NC(=O)C2=CC(=CC(=N2)C3=CC=CC=C3)N4CCC(CC4)CN

>  <InChI Std. ID>
InChI=1S/C34H48N6O6/c1-2-3-4-8-21-46-34(45)40-19-17-39(18-20-40)33(44)28(11-12-31(41)42)37-32(43)30-23-27(38-15-13-25(24-35)14-16-38)22-29(36-30)26-9-6-5-7-10-26/h5-7,9-10,22-23,25,28H,2-4,8,11-21,24,35H2,1H3,(H,37,43)(H,41,42)/t28-/m0/s1

>  <InChI Key>
BMTMPFRLYSCFFW-NDEPHWFRSA-N

