
 CHEMBL2037500

 73 77  0  0  0  0  0  0  0  0999 V2000
    0.5646   -0.4792    0.4795 C   0  0  0  0  0
    1.8904    0.1239    0.9244 C   0  0  0  0  0
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    5.5429    0.4313   -1.9449 C   0  0  0  0  0
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    3.1745    4.7514    3.1022 N   0  0  0  0  0
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    6.4475    3.8099    0.4436 C   0  0  0  0  0
    6.7989    3.0962    1.3906 O   0  0  0  0  0
    7.3435    4.7067   -0.1374 N   0  0  0  0  0
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    7.8347   -1.8043   -2.3965 C   0  0  0  0  0
    6.9308   -1.1898   -3.4171 C   0  0  0  0  0
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    0.7031   -1.1401   -0.3817 H   0  0  0  0  0
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    2.8258    0.1256   -1.0119 H   0  0  0  0  0
    1.4797    2.6643    0.0049 H   0  0  0  0  0
    0.9359    1.5945   -1.2897 H   0  0  0  0  0
    2.3687    2.5653   -1.5337 H   0  0  0  0  0
    3.9648    1.7369    1.3371 H   0  0  0  0  0
    6.1871   -1.1128   -0.5780 H   0  0  0  0  0
    4.6507    0.0120   -2.4235 H   0  0  0  0  0
    4.9194    4.3246   -1.0062 H   0  0  0  0  0
    4.8419    3.6282    2.7205 H   0  0  0  0  0
    1.1698    6.2612    0.8421 H   0  0  0  0  0
    2.7879    5.2368   -0.7188 H   0  0  0  0  0
    1.2791    7.1788    3.5391 H   0  0  0  0  0
    1.4000    5.7492    4.5827 H   0  0  0  0  0
    0.1663    5.8023    3.3129 H   0  0  0  0  0
    8.7477    4.4691    1.4378 H   0  0  0  0  0
    7.9605    6.0449    1.2946 H   0  0  0  0  0
   10.2788    6.3181    0.6115 H   0  0  0  0  0
   10.1930    4.9523   -0.5095 H   0  0  0  0  0
    8.1011    6.6810   -2.8320 H   0  0  0  0  0
    8.8963    5.1455   -2.4620 H   0  0  0  0  0
    6.4672    6.3672   -1.0054 H   0  0  0  0  0
    6.4922    4.9367   -2.0582 H   0  0  0  0  0
    6.6725    0.9269   -3.7336 H   0  0  0  0  0
    8.0007    1.2688   -1.3227 H   0  0  0  0  0
    8.8750    0.9195   -2.8411 H   0  0  0  0  0
    9.8061   -0.3824   -0.0013 H   0  0  0  0  0
   10.1038   -2.7885    0.5546 H   0  0  0  0  0
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    5.9705   -1.7062   -3.4980 H   0  0  0  0  0
    7.4318   -1.1879   -4.3920 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2037500

>  <PubChem CID>
56950043

>  <Formula>
C29H36N4O4

>  <Molecular Weight>
504.631000

>  <IUPAC Name>
(3R,6R)-6-[(2R)-butan-2-yl]-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(6-methylpyridin-3-yl)-2-morpholin-4-yl-2-oxoethyl]piperazine-2,5-dione

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC(C)C1C(=O)NC(C(=O)N1C(C2=CN=C(C=C2)C)C(=O)N3CCOCC3)C4CC5=CC=CC=C5C4

>  <Isomeric SMILES>
CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(=O)N1[C@H](C2=CN=C(C=C2)C)C(=O)N3CCOCC3)C4CC5=CC=CC=C5C4

>  <InChI Std. ID>
InChI=1S/C29H36N4O4/c1-4-18(2)25-27(34)31-24(23-15-20-7-5-6-8-21(20)16-23)28(35)33(25)26(22-10-9-19(3)30-17-22)29(36)32-11-13-37-14-12-32/h5-10,17-18,23-26H,4,11-16H2,1-3H3,(H,31,34)/t18-,24-,25-,26-/m1/s1

>  <InChI Key>
CBNDBZZUQVJBGD-WFQWJIHPSA-N

