
 CHEMBL2011832

 79 83  0  0  0  0  0  0  0  0999 V2000
    3.0763   -1.2355   -1.2764 C   0  0  0  0  0
    4.4861   -1.0136   -0.7146 C   0  0  0  0  0
    5.4162   -0.6017   -1.8633 C   0  0  0  0  0
    4.5146    0.0540    0.4341 C   0  0  0  0  0
    3.4750   -0.2449    1.5651 C   0  0  0  0  0
    3.1493   -1.4070    1.8301 O   0  0  0  0  0
    2.9582    0.8019    2.3325 N   0  0  0  0  0
    2.9821    2.2256    2.0366 C   0  0  0  0  0
    3.5273    3.0302    3.2249 C   0  0  0  0  0
    3.0918    2.4834    4.6053 C   0  0  0  0  0
    1.8397    1.6069    4.4202 C   0  0  0  0  0
    2.1116    0.4343    3.4701 C   0  0  0  0  0
    4.0922    1.6744    5.3156 N   0  0  0  0  0
    5.4036    2.2549    5.6336 C   0  0  0  0  0
    5.2994    3.6373    6.2891 C   0  0  0  0  0
    6.2039    1.2307    6.4483 C   0  0  0  0  0
    6.4268   -0.0483    5.8997 C   0  0  0  0  0
    7.1411   -1.0249    6.5998 C   0  0  0  0  0
    7.6562   -0.7425    7.8606 C   0  0  0  0  0
    7.4486    0.5133    8.4232 C   0  0  0  0  0
    6.7263    1.4888    7.7263 C   0  0  0  0  0
    5.8881    0.2642    1.0145 N   0  0  0  0  0
    6.2414    1.6058    1.4231 C   0  0  0  0  0
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    7.6617    3.2121    0.3559 O   0  0  0  0  0
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    8.2163   -1.7781    3.0790 C   0  0  0  0  0
    9.4826   -1.9194    3.6414 C   0  0  0  0  0
   10.4663   -0.9914    3.3296 C   0  0  0  0  0
   10.1473    0.1054    2.5251 C   0  0  0  0  0
    9.6723   -3.0558    4.3885 O   0  0  0  0  0
   10.6004   -3.0832    5.4000 C   0  0  0  0  0
   10.8479   -2.0192    6.2708 C   0  0  0  0  0
   11.7893   -2.1612    7.2920 C   0  0  0  0  0
   12.4558   -3.3739    7.4648 C   0  0  0  0  0
   12.1781   -4.4503    6.6231 C   0  0  0  0  0
   11.2477   -4.3042    5.5942 C   0  0  0  0  0
    2.6041   -0.2884   -1.5673 H   0  0  0  0  0
    2.4265   -1.7306   -0.5512 H   0  0  0  0  0
    3.1079   -1.8820   -2.1601 H   0  0  0  0  0
    4.8216   -1.9892   -0.3544 H   0  0  0  0  0
    5.1004    0.3497   -2.3050 H   0  0  0  0  0
    5.4086   -1.3578   -2.6559 H   0  0  0  0  0
    6.4511   -0.4956   -1.5247 H   0  0  0  0  0
    4.2268    0.9890   -0.0568 H   0  0  0  0  0
    1.9431    2.5232    1.8371 H   0  0  0  0  0
    3.5133    2.4649    1.1196 H   0  0  0  0  0
    4.6153    3.1061    3.1590 H   0  0  0  0  0
    3.1714    4.0645    3.1239 H   0  0  0  0  0
    2.8127    3.3291    5.2449 H   0  0  0  0  0
    1.4689    1.2290    5.3808 H   0  0  0  0  0
    1.0335    2.2285    4.0113 H   0  0  0  0  0
    2.5925   -0.3892    4.0138 H   0  0  0  0  0
    1.1633    0.0520    3.0752 H   0  0  0  0  0
    3.6878    1.3144    6.1820 H   0  0  0  0  0
    5.9722    2.3865    4.7057 H   0  0  0  0  0
    4.7115    3.6037    7.2138 H   0  0  0  0  0
    4.8322    4.3654    5.6178 H   0  0  0  0  0
    6.2918    4.0329    6.5300 H   0  0  0  0  0
    6.0165   -0.2975    4.9219 H   0  0  0  0  0
    7.2884   -2.0089    6.1608 H   0  0  0  0  0
    8.2112   -1.5022    8.4029 H   0  0  0  0  0
    7.8427    0.7334    9.4108 H   0  0  0  0  0
    6.5797    2.4483    8.2136 H   0  0  0  0  0
    6.2339    1.6623    2.5153 H   0  0  0  0  0
    5.5112    2.3086    1.0246 H   0  0  0  0  0
    9.5325    1.9781    0.9938 H   0  0  0  0  0
    7.4797   -2.5587    3.2773 H   0  0  0  0  0
   11.4833   -1.1042    3.6945 H   0  0  0  0  0
   10.9328    0.8346    2.3297 H   0  0  0  0  0
   10.3126   -1.0797    6.1714 H   0  0  0  0  0
   11.9945   -1.3277    7.9587 H   0  0  0  0  0
   13.1830   -3.4849    8.2656 H   0  0  0  0  0
   12.6804   -5.4029    6.7696 H   0  0  0  0  0
   11.0232   -5.1457    4.9438 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
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  2  4  1  0  0  0
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  4 22  1  0  0  0
  4  5  1  0  0  0
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  5  7  1  0  0  0
  5  6  2  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2011832

>  <PubChem CID>
70681021

>  <Formula>
C33H38N4O4

>  <Molecular Weight>
554.691000

>  <IUPAC Name>
4-[(2R)-3-methyl-1-oxo-1-[4-[[(1R)-1-phenylethyl]amino]piperidin-1-yl]butan-2-yl]-7-phenoxy-1,3-dihydro-1,4-benzodiazepine-2,5-dione

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)C(C(=O)N1CCC(CC1)NC(C)C2=CC=CC=C2)N3CC(=O)NC4=C(C3=O)C=C(C=C4)OC5=CC=CC=C5

>  <Isomeric SMILES>
C[C@H](C1=CC=CC=C1)NC2CCN(CC2)C(=O)[C@@H](C(C)C)N3CC(=O)NC4=C(C3=O)C=C(C=C4)OC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C33H38N4O4/c1-22(2)31(33(40)36-18-16-25(17-19-36)34-23(3)24-10-6-4-7-11-24)37-21-30(38)35-29-15-14-27(20-28(29)32(37)39)41-26-12-8-5-9-13-26/h4-15,20,22-23,25,31,34H,16-19,21H2,1-3H3,(H,35,38)/t23-,31-/m1/s1

>  <InChI Key>
ARZUYFDFMKIKHV-SLGOVJDISA-N

