
 CHEMBL2349582

 87 90  0  0  0  0  0  0  0  0999 V2000
    6.3405    0.1481   -0.2992 C   0  0  0  0  0
    6.3478    1.1579    0.8495 C   0  0  0  0  0
    7.2405    2.4163    0.6070 C   0  0  0  0  0
    6.7865    3.2136   -0.6310 C   0  0  0  0  0
    7.1397    3.3494    1.8345 C   0  0  0  0  0
    8.7150    2.0130    0.4294 C   0  0  0  0  0
    4.9941    1.6107    1.0747 O   0  0  0  0  0
    4.2177    0.8464    1.8766 C   0  0  0  0  0
    4.5116   -0.2474    2.3329 O   0  0  0  0  0
    2.9330    1.5371    2.1705 C   0  0  0  0  0
    2.6694    2.8528    1.7520 C   0  0  0  0  0
    1.4636    3.4706    2.0857 C   0  0  0  0  0
    0.5214    2.7599    2.8442 C   0  0  0  0  0
    0.7742    1.4525    3.2600 C   0  0  0  0  0
    1.9778    0.8411    2.9228 C   0  0  0  0  0
    1.0976    4.7763    1.6930 N   0  0  0  0  0
    1.8426    5.7005    0.9895 C   0  0  0  0  0
    3.0165    5.5416    0.6652 O   0  0  0  0  0
    1.1490    6.8661    0.6445 N   0  0  0  0  0
    1.8738    7.8952   -0.1062 C   0  0  0  0  0
    2.1751    7.5447   -1.5749 C   0  0  0  0  0
    0.9787    7.0748   -2.4367 C   0  0  0  0  0
   -0.2210    8.0177   -2.5194 C   0  0  0  0  0
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    1.4876    6.6641   -3.8253 C   0  0  0  0  0
    1.8665    5.3319   -4.0612 C   0  0  0  0  0
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    2.4603    5.8633   -6.3449 C   0  0  0  0  0
    2.1002    7.1899   -6.1256 C   0  0  0  0  0
    1.6248    7.5892   -4.8744 C   0  0  0  0  0
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   -0.3624    7.6652    2.4977 C   0  0  0  0  0
   -1.7456    7.9700    2.9098 N   0  0  0  0  0
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   -2.3932    5.8333    4.0947 C   0  0  0  0  0
   -2.5016    6.5057    5.3520 O   0  0  0  0  0
   -1.5873    7.6071    5.4221 C   0  0  0  0  0
   -1.7914    8.5934    4.2558 C   0  0  0  0  0
    5.6972   -0.7048   -0.0570 H   0  0  0  0  0
    7.3407   -0.2424   -0.5045 H   0  0  0  0  0
    5.9312    0.5834   -1.2158 H   0  0  0  0  0
    6.7154    0.6541    1.7542 H   0  0  0  0  0
    6.9132    2.6358   -1.5523 H   0  0  0  0  0
    7.3751    4.1316   -0.7433 H   0  0  0  0  0
    5.7335    3.5066   -0.5591 H   0  0  0  0  0
    7.4129    2.8207    2.7545 H   0  0  0  0  0
    6.1252    3.7428    1.9623 H   0  0  0  0  0
    7.8112    4.2099    1.7345 H   0  0  0  0  0
    9.0603    1.4005    1.2697 H   0  0  0  0  0
    9.3619    2.8964    0.3756 H   0  0  0  0  0
    8.8725    1.4434   -0.4921 H   0  0  0  0  0
    3.4182    3.3798    1.1688 H   0  0  0  0  0
   -0.4259    3.2120    3.1245 H   0  0  0  0  0
    0.0360    0.9125    3.8479 H   0  0  0  0  0
    2.1735   -0.1778    3.2520 H   0  0  0  0  0
    0.1916    5.0692    1.9982 H   0  0  0  0  0
    2.8301    8.0657    0.4048 H   0  0  0  0  0
    1.3312    8.8436   -0.0367 H   0  0  0  0  0
    2.9361    6.7526   -1.5884 H   0  0  0  0  0
    2.6612    8.4122   -2.0404 H   0  0  0  0  0
    0.5981    6.1609   -1.9564 H   0  0  0  0  0
   -1.6099    6.3982   -2.9041 H   0  0  0  0  0
   -3.5912    7.8541   -3.0843 H   0  0  0  0  0
   -3.3629   10.3108   -2.8301 H   0  0  0  0  0
   -1.1323   11.3085   -2.4141 H   0  0  0  0  0
    0.8584    9.8834   -2.2501 H   0  0  0  0  0
    1.7963    4.5917   -3.2667 H   0  0  0  0  0
    2.6366    3.9013   -5.4795 H   0  0  0  0  0
    2.8321    5.5544   -7.3181 H   0  0  0  0  0
    2.1885    7.9175   -6.9283 H   0  0  0  0  0
    1.3544    8.6326   -4.7345 H   0  0  0  0  0
   -0.8413    6.2947    0.8435 H   0  0  0  0  0
   -0.6295    7.9615    0.3610 H   0  0  0  0  0
    0.2370    8.5816    2.5844 H   0  0  0  0  0
    0.1028    6.9406    3.1748 H   0  0  0  0  0
   -2.6264    6.2576    1.9777 H   0  0  0  0  0
   -3.6741    7.1833    3.0194 H   0  0  0  0  0
   -3.1403    5.0333    4.0815 H   0  0  0  0  0
   -1.4072    5.3616    4.0221 H   0  0  0  0  0
   -1.7701    8.1198    6.3724 H   0  0  0  0  0
   -0.5628    7.2200    5.4488 H   0  0  0  0  0
   -2.7842    9.0496    4.3659 H   0  0  0  0  0
   -1.0714    9.4167    4.3284 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 46  1  0  0  0
  3  6  1  0  0  0
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  3  4  1  0  0  0
  4 47  1  0  0  0
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  5 50  1  0  0  0
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  6 53  1  0  0  0
  6 54  1  0  0  0
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  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2349582

>  <PubChem CID>
58938083

>  <Formula>
C35H45N3O4

>  <Molecular Weight>
571.762000

>  <IUPAC Name>
3,3-dimethylbutan-2-yl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate

>  <XlogP>
6.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C(C)(C)C)OC(=O)C1=CC(=CC=C1)NC(=O)N(CCC(C2=CC=CC=C2)C3=CC=CC=C3)CCN4CCOCC4

>  <Isomeric SMILES>
CC(C(C)(C)C)OC(=O)C1=CC(=CC=C1)NC(=O)N(CCC(C2=CC=CC=C2)C3=CC=CC=C3)CCN4CCOCC4

>  <InChI Std. ID>
InChI=1S/C35H45N3O4/c1-27(35(2,3)4)42-33(39)30-16-11-17-31(26-30)36-34(40)38(21-20-37-22-24-41-25-23-37)19-18-32(28-12-7-5-8-13-28)29-14-9-6-10-15-29/h5-17,26-27,32H,18-25H2,1-4H3,(H,36,40)

>  <InChI Key>
DWRZEWHJFCYXOR-UHFFFAOYSA-N

