
 CHEMBL103312

 71 74  0  0  0  0  0  0  0  0999 V2000
    9.4545    1.3858    4.4876 C   0  0  0  0  0
    8.2294    2.2424    4.3579 C   0  0  0  0  0
    8.1731    3.2574    3.3894 C   0  0  0  0  0
    6.9862    3.9657    3.1702 C   0  0  0  0  0
    5.8728    3.7032    3.9719 C   0  0  0  0  0
    5.9295    2.7165    4.9561 C   0  0  0  0  0
    7.0964    1.9756    5.1356 C   0  0  0  0  0
    6.9476    4.9136    2.1240 N   0  0  0  0  0
    5.8380    5.1048    1.3283 C   0  0  0  0  0
    4.7951    4.4663    1.3904 O   0  0  0  0  0
    6.0725    6.0304    0.3394 N   0  0  0  0  0
    5.1169    6.1970   -0.7558 C   0  0  0  0  0
    3.9837    7.1864   -0.4636 C   0  0  0  0  0
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    3.1391    7.2992    1.7473 C   0  0  0  0  0
    3.8294    8.2792    1.9842 O   0  0  0  0  0
    2.2899    6.6513    2.5963 N   0  0  0  0  0
    1.9146    7.0321    3.8953 C   0  0  0  0  0
    1.1532    6.1259    4.6417 C   0  0  0  0  0
    0.7364    6.4463    5.9365 C   0  0  0  0  0
    1.0670    7.6806    6.4905 C   0  0  0  0  0
    1.8131    8.5935    5.7497 C   0  0  0  0  0
    2.2366    8.2700    4.4577 C   0  0  0  0  0
    5.8566    6.7318   -1.9945 C   0  0  0  0  0
    6.6980    7.6276   -1.8671 O   0  0  0  0  0
    5.4646    6.2495   -3.2577 N   0  0  0  0  0
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    4.5847    4.4604   -4.7782 C   0  0  0  0  0
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    5.5267    6.5041   -5.7485 C   0  0  0  0  0
    6.1340    6.8847   -4.3972 C   0  0  0  0  0
    6.9014    4.4282   -6.0265 C   0  0  0  0  0
    7.7990    5.1115   -6.5248 O   0  0  0  0  0
    7.2739    3.0649   -5.5670 C   0  0  0  0  0
    8.5548    2.8952   -5.0204 C   0  0  0  0  0
    8.9679    1.6435   -4.5647 C   0  0  0  0  0
    8.1030    0.5553   -4.6524 C   0  0  0  0  0
    6.8378    0.7124   -5.2199 C   0  0  0  0  0
    6.4285    1.9615   -5.6963 C   0  0  0  0  0
   10.3630    1.9807    4.3519 H   0  0  0  0  0
    9.4319    0.5929    3.7325 H   0  0  0  0  0
    9.5096    0.9208    5.4774 H   0  0  0  0  0
    9.0445    3.4457    2.7675 H   0  0  0  0  0
    4.9505    4.2644    3.8438 H   0  0  0  0  0
    5.0549    2.5157    5.5689 H   0  0  0  0  0
    7.1123    1.1842    5.8814 H   0  0  0  0  0
    7.8236    5.1323    1.6730 H   0  0  0  0  0
    6.7022    6.8000    0.5319 H   0  0  0  0  0
    4.6874    5.2115   -0.9231 H   0  0  0  0  0
    3.3712    7.3190   -1.3633 H   0  0  0  0  0
    4.3809    8.1783   -0.2168 H   0  0  0  0  0
    1.9536    5.7699    2.2333 H   0  0  0  0  0
    0.8837    5.1572    4.2299 H   0  0  0  0  0
    0.1545    5.7318    6.5123 H   0  0  0  0  0
    0.7440    7.9331    7.4968 H   0  0  0  0  0
    2.0678    9.5624    6.1722 H   0  0  0  0  0
    2.8049    9.0148    3.9090 H   0  0  0  0  0
    4.3270    4.5767   -2.6881 H   0  0  0  0  0
    5.9983    4.2478   -3.1426 H   0  0  0  0  0
    4.4229    3.3820   -4.8200 H   0  0  0  0  0
    3.5851    4.9027   -4.8954 H   0  0  0  0  0
    4.9808    4.7419   -6.8703 H   0  0  0  0  0
    6.1052    6.9688   -6.5554 H   0  0  0  0  0
    4.5111    6.9156   -5.8188 H   0  0  0  0  0
    7.1964    6.6176   -4.3529 H   0  0  0  0  0
    6.0731    7.9729   -4.2724 H   0  0  0  0  0
    9.2392    3.7399   -4.9548 H   0  0  0  0  0
    9.9646    1.5189   -4.1481 H   0  0  0  0  0
    8.4223   -0.4204   -4.2931 H   0  0  0  0  0
    6.1748   -0.1459   -5.3020 H   0  0  0  0  0
    5.4600    2.0446   -6.1796 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
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  9 10  2  0  0  0
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 32 33  2  0  0  0
 34 35  2  0  0  0
 34 39  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL103312

>  <PubChem CID>
44334248

>  <Formula>
C30H32N4O5

>  <Molecular Weight>
528.609000

>  <IUPAC Name>
[(2R)-3-(4-benzoylpiperidin-1-yl)-2-[(3-methylphenyl)carbamoylamino]-3-oxopropyl] N-phenylcarbamate

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=CC=C1)NC(=O)NC(COC(=O)NC2=CC=CC=C2)C(=O)N3CCC(CC3)C(=O)C4=CC=CC=C4

>  <Isomeric SMILES>
CC1=CC(=CC=C1)NC(=O)N[C@H](COC(=O)NC2=CC=CC=C2)C(=O)N3CCC(CC3)C(=O)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C30H32N4O5/c1-21-9-8-14-25(19-21)31-29(37)33-26(20-39-30(38)32-24-12-6-3-7-13-24)28(36)34-17-15-23(16-18-34)27(35)22-10-4-2-5-11-22/h2-14,19,23,26H,15-18,20H2,1H3,(H,32,38)(H2,31,33,37)/t26-/m1/s1

>  <InChI Key>
BYSPJTKARHNTCE-AREMUKBSSA-N

