
 CHEMBL48030

 86 88  0  0  0  0  0  0  0  0999 V2000
    8.6581    1.6471    5.4257 C   0  0  0  0  0
    7.7393    2.7101    4.8443 C   0  0  0  0  0
    7.2116    2.3721    3.4474 C   0  0  0  0  0
    8.2684    2.1746    2.3531 C   0  0  0  0  0
    9.1787    3.3879    2.1545 C   0  0  0  0  0
   10.1514    3.2252    0.9800 C   0  0  0  0  0
    9.5380    3.2176   -0.4258 C   0  0  0  0  0
    8.5883    4.3737   -0.7759 C   0  0  0  0  0
    9.2580    5.6725   -0.8909 N   0  0  0  0  0
    9.7449    6.0819   -2.2149 C   0  0  0  0  0
   10.9756    7.0037   -2.1288 C   0  0  0  0  0
   11.7240    7.1480   -3.0963 O   0  0  0  0  0
   11.1051    7.7301   -0.9401 N   0  0  0  0  0
    9.8940    7.9502   -0.1158 C   0  0  0  0  0
    9.0275    6.6704    0.0562 C   0  0  0  0  0
    8.1585    6.5783    0.9215 O   0  0  0  0  0
   10.1346    8.6434    1.2599 C   0  0  0  0  0
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   11.1819    6.6005    2.3803 C   0  0  0  0  0
   11.8781    5.9911    3.4301 C   0  0  0  0  0
   12.4630    6.7384    4.4571 C   0  0  0  0  0
   12.3391    8.1370    4.3528 C   0  0  0  0  0
   11.6189    8.7465    3.3068 C   0  0  0  0  0
   13.1284    6.0709    5.6076 C   0  0  0  0  0
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   15.0138    2.8045    6.4078 C   0  0  0  0  0
   14.1092    1.6646    6.5600 N   0  0  0  0  0
   13.4586    1.4831    7.8436 C   0  0  0  0  0
   13.7278    0.1779    8.3638 O   0  0  0  0  0
   15.0898    0.0028    8.7364 C   0  0  0  0  0
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   12.9549   -1.3254    4.7715 C   0  0  0  0  0
   12.1859    8.7017   -0.8739 C   0  0  0  0  0
    8.6453    6.7529   -3.0400 C   0  0  0  0  0
    8.9432    1.9162    6.4481 H   0  0  0  0  0
    9.5772    1.5460    4.8415 H   0  0  0  0  0
    8.1589    0.6735    5.4604 H   0  0  0  0  0
    8.2560    3.6758    4.8336 H   0  0  0  0  0
    6.8799    2.8295    5.5158 H   0  0  0  0  0
    6.5276    3.1716    3.1360 H   0  0  0  0  0
    6.6067    1.4586    3.5095 H   0  0  0  0  0
    7.7401    1.9541    1.4185 H   0  0  0  0  0
    8.8785    1.2927    2.5802 H   0  0  0  0  0
    9.7744    3.5359    3.0625 H   0  0  0  0  0
    8.5753    4.2917    2.0376 H   0  0  0  0  0
   10.7151    2.2936    1.1195 H   0  0  0  0  0
   10.9038    4.0157    1.0187 H   0  0  0  0  0
    8.9934    2.2753   -0.5570 H   0  0  0  0  0
   10.3627    3.1939   -1.1504 H   0  0  0  0  0
    7.7732    4.4262   -0.0486 H   0  0  0  0  0
    8.1193    4.1539   -1.7418 H   0  0  0  0  0
   10.0867    5.1737   -2.7265 H   0  0  0  0  0
    9.2682    8.6374   -0.7026 H   0  0  0  0  0
    9.1601    8.8102    1.7392 H   0  0  0  0  0
   10.5422    9.6439    1.0624 H   0  0  0  0  0
   10.7386    5.9506    1.6438 H   0  0  0  0  0
   11.9134    4.9040    3.4424 H   0  0  0  0  0
   12.7911    8.7860    5.0995 H   0  0  0  0  0
   11.5204    9.8294    3.3040 H   0  0  0  0  0
   13.7853    4.3075    4.5172 H   0  0  0  0  0
   14.8316    4.3386    8.6850 H   0  0  0  0  0
   13.7206    6.5189    8.9515 H   0  0  0  0  0
   12.6295    7.6093    7.0564 H   0  0  0  0  0
   15.8116    2.6844    7.1515 H   0  0  0  0  0
   15.5182    2.7758    5.4347 H   0  0  0  0  0
   12.3766    1.5668    7.6946 H   0  0  0  0  0
   13.7653    2.2318    8.5775 H   0  0  0  0  0
   15.1734   -0.9357    9.2912 H   0  0  0  0  0
   15.4335    0.8199    9.3774 H   0  0  0  0  0
   15.7223   -0.0712    7.8465 H   0  0  0  0  0
   13.0766   -0.5331    6.7180 H   0  0  0  0  0
   12.0863   -1.0984    4.1517 H   0  0  0  0  0
   12.7842   -2.2622    5.3123 H   0  0  0  0  0
   13.8459   -1.4231    4.1460 H   0  0  0  0  0
   11.7832    9.6973   -1.0855 H   0  0  0  0  0
   12.9720    8.4841   -1.6027 H   0  0  0  0  0
   12.6385    8.6819    0.1193 H   0  0  0  0  0
    8.3033    7.6885   -2.5866 H   0  0  0  0  0
    7.7718    6.0996   -3.1383 H   0  0  0  0  0
    9.0035    6.9922   -4.0467 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL48030

>  <PubChem CID>
44292731

>  <Formula>
C32H46N4O4

>  <Molecular Weight>
550.744000

>  <IUPAC Name>
1-[[3-[4-[[(2S,5S)-1,5-dimethyl-4-octyl-3,6-dioxopiperazin-2-yl]methyl]phenyl]phenyl]methyl]-1-(methoxymethyl)-3-methylurea

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCCCCN1C(C(=O)N(C(C1=O)CC2=CC=C(C=C2)C3=CC(=CC=C3)CN(COC)C(=O)NC)C)C

>  <Isomeric SMILES>
CCCCCCCCN1[C@H](C(=O)N([C@H](C1=O)CC2=CC=C(C=C2)C3=CC(=CC=C3)CN(COC)C(=O)NC)C)C

>  <InChI Std. ID>
InChI=1S/C32H46N4O4/c1-6-7-8-9-10-11-19-36-24(2)30(37)34(4)29(31(36)38)21-25-15-17-27(18-16-25)28-14-12-13-26(20-28)22-35(23-40-5)32(39)33-3/h12-18,20,24,29H,6-11,19,21-23H2,1-5H3,(H,33,39)/t24-,29-/m0/s1

>  <InChI Key>
QIAXSUGQLWPCBH-OUTSHDOLSA-N

