
 CHEMBL2011816

 76 80  0  0  0  0  0  0  0  0999 V2000
    3.3467    3.1517    1.5409 C   0  0  0  0  0
    3.6596    3.5655    0.0949 C   0  0  0  0  0
    3.6128    5.1050    0.0532 C   0  0  0  0  0
    5.0213    3.0214   -0.4442 C   0  0  0  0  0
    5.2238    1.4755   -0.3189 C   0  0  0  0  0
    4.5754    0.7658    0.4442 O   0  0  0  0  0
    6.3273    0.9906   -0.9997 N   0  0  0  0  0
    6.8480   -0.3604   -0.7965 C   0  0  0  0  0
    5.9305   -1.4424   -1.3688 C   0  0  0  0  0
    5.9017   -1.3990   -2.8968 C   0  0  0  0  0
    7.2411   -1.5170   -3.4991 N   0  0  0  0  0
    8.1676   -0.5109   -2.9467 C   0  0  0  0  0
    8.2334   -0.5195   -1.4198 C   0  0  0  0  0
    7.1852   -1.3341   -4.9673 C   0  0  0  0  0
    6.3207   -2.3227   -5.7170 C   0  0  0  0  0
    5.0065   -1.9833   -6.0778 C   0  0  0  0  0
    4.2111   -2.8776   -6.7938 C   0  0  0  0  0
    4.7226   -4.1192   -7.1647 C   0  0  0  0  0
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    6.8163   -3.5826   -6.0785 C   0  0  0  0  0
    5.3548    3.4800   -1.8417 N   0  0  0  0  0
    4.2792    3.5920   -2.8187 C   0  0  0  0  0
    4.5869    3.0872   -4.2177 C   0  0  0  0  0
    3.8445    2.2915   -4.7955 O   0  0  0  0  0
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    6.4937    4.6623   -4.5263 C   0  0  0  0  0
    6.9322    4.8732   -3.2130 C   0  0  0  0  0
    6.6216    4.0170   -2.0451 C   0  0  0  0  0
    7.5311    3.7864   -1.2479 O   0  0  0  0  0
    7.8850    5.8797   -2.9612 C   0  0  0  0  0
    8.3909    6.6737   -3.9875 C   0  0  0  0  0
    7.9970    6.4303   -5.2996 C   0  0  0  0  0
    7.0515    5.4376   -5.5608 C   0  0  0  0  0
    9.3459    7.5979   -3.6450 O   0  0  0  0  0
    9.2535    8.8748   -4.1525 C   0  0  0  0  0
    8.0549    9.5124   -4.4780 C   0  0  0  0  0
    8.0704   10.8192   -4.9708 C   0  0  0  0  0
    9.2794   11.5012   -5.1072 C   0  0  0  0  0
   10.4737   10.8809   -4.7452 C   0  0  0  0  0
   10.4621    9.5699   -4.2658 C   0  0  0  0  0
    3.0647    2.0982    1.6133 H   0  0  0  0  0
    2.4917    3.7192    1.9297 H   0  0  0  0  0
    4.1999    3.3319    2.2023 H   0  0  0  0  0
    2.8405    3.1804   -0.5213 H   0  0  0  0  0
    4.0323    5.5272   -0.8597 H   0  0  0  0  0
    4.1600    5.5405    0.8938 H   0  0  0  0  0
    2.5711    5.4477    0.1186 H   0  0  0  0  0
    5.7873    3.4344    0.2253 H   0  0  0  0  0
    6.9637    1.6996   -1.3484 H   0  0  0  0  0
    6.9285   -0.5040    0.2901 H   0  0  0  0  0
    4.9104   -1.3432   -0.9852 H   0  0  0  0  0
    6.2899   -2.4285   -1.0443 H   0  0  0  0  0
    5.2755   -2.2394   -3.2217 H   0  0  0  0  0
    5.4066   -0.4745   -3.2235 H   0  0  0  0  0
    9.1789   -0.7065   -3.3272 H   0  0  0  0  0
    7.8898    0.4954   -3.2844 H   0  0  0  0  0
    8.6807   -1.4643   -1.0820 H   0  0  0  0  0
    8.8981    0.2848   -1.0799 H   0  0  0  0  0
    8.2024   -1.4204   -5.3766 H   0  0  0  0  0
    6.8544   -0.3153   -5.2168 H   0  0  0  0  0
    4.5937   -1.0155   -5.7942 H   0  0  0  0  0
    3.1948   -2.6041   -7.0607 H   0  0  0  0  0
    4.1057   -4.8138   -7.7291 H   0  0  0  0  0
    6.4202   -5.4419   -7.0937 H   0  0  0  0  0
    7.8273   -3.8715   -5.7987 H   0  0  0  0  0
    3.9560    4.6350   -2.8864 H   0  0  0  0  0
    3.4353    2.9846   -2.4815 H   0  0  0  0  0
    5.5157    3.4677   -5.9225 H   0  0  0  0  0
    8.2628    6.0337   -1.9501 H   0  0  0  0  0
    8.4235    7.0038   -6.1199 H   0  0  0  0  0
    6.7475    5.2833   -6.5956 H   0  0  0  0  0
    7.1006    9.0128   -4.3508 H   0  0  0  0  0
    7.1374   11.3088   -5.2396 H   0  0  0  0  0
    9.2885   12.5204   -5.4850 H   0  0  0  0  0
   11.4153   11.4187   -4.8328 H   0  0  0  0  0
   11.3937    9.0915   -3.9781 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
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  2  4  1  0  0  0
  2  3  1  0  0  0
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  4 21  1  0  0  0
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  5  7  1  0  0  0
  5  6  2  0  0  0
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  7 49  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  8 50  1  0  0  0
  9 10  1  0  0  0
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  9 52  1  0  0  0
 10 11  1  0  0  0
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 34 35  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2011816

>  <PubChem CID>
70695747

>  <Formula>
C32H36N4O4

>  <Molecular Weight>
540.664000

>  <IUPAC Name>
(2R)-N-(1-benzylpiperidin-4-yl)-2-(2,5-dioxo-7-phenoxy-1,3-dihydro-1,4-benzodiazepin-4-yl)-3-methylbutanamide

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)C(C(=O)NC1CCN(CC1)CC2=CC=CC=C2)N3CC(=O)NC4=C(C3=O)C=C(C=C4)OC5=CC=CC=C5

>  <Isomeric SMILES>
CC(C)[C@H](C(=O)NC1CCN(CC1)CC2=CC=CC=C2)N3CC(=O)NC4=C(C3=O)C=C(C=C4)OC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C32H36N4O4/c1-22(2)30(31(38)33-24-15-17-35(18-16-24)20-23-9-5-3-6-10-23)36-21-29(37)34-28-14-13-26(19-27(28)32(36)39)40-25-11-7-4-8-12-25/h3-14,19,22,24,30H,15-18,20-21H2,1-2H3,(H,33,38)(H,34,37)/t30-/m1/s1

>  <InChI Key>
PLLATLJFWFCODP-SSEXGKCCSA-N

