
 CHEMBL214815

 80 82  0  0  0  0  0  0  0  0999 V2000
    1.1427    6.7312    1.4206 C   0  0  0  0  0
    2.1948    5.6777    1.1058 C   0  0  0  0  0
    3.3708    5.7634    2.0811 C   0  0  0  0  0
    4.4734    4.7271    1.8057 C   0  0  0  0  0
    5.5977    4.8133    2.8698 C   0  0  0  0  0
    5.3883    5.1277    4.0398 O   0  0  0  0  0
    6.8209    4.3249    2.4466 N   0  0  0  0  0
    7.9385    4.1917    3.3564 C   0  0  0  0  0
    9.2821    4.0679    2.6398 C   0  0  0  0  0
    9.5984    5.3082    1.8005 C   0  0  0  0  0
   11.0051    5.3417    1.2316 C   0  0  0  0  0
   11.8369    6.3834    1.6988 C   0  0  0  0  0
   13.1402    6.5472    1.2346 C   0  0  0  0  0
   13.6492    5.6651    0.2958 C   0  0  0  0  0
   12.8490    4.6287   -0.1822 C   0  0  0  0  0
   11.5169    4.4526    0.2555 C   0  0  0  0  0
   10.7481    3.3088   -0.3909 C   0  0  0  0  0
    9.3936    3.7290   -0.9721 C   0  0  0  0  0
    8.9738    3.0326   -2.2014 N   0  0  0  0  0
    7.7058    2.2566   -2.0461 C   0  0  0  0  0
    6.4934    3.1809   -1.7646 C   0  0  0  0  0
    5.4080    2.7533   -1.3720 O   0  0  0  0  0
    6.7381    4.5184   -1.9451 N   0  0  0  0  0
    5.7884    5.6114   -1.7345 C   0  0  0  0  0
    5.4605    5.8378   -0.2242 C   0  0  0  0  0
    5.5096    6.9388    0.3163 O   0  0  0  0  0
    4.9916    4.7205    0.4346 N   0  0  0  0  0
    6.2804    6.9234   -2.4045 C   0  0  0  0  0
    7.6368    7.4204   -1.8809 C   0  0  0  0  0
    6.3536    6.7754   -3.9282 C   0  0  0  0  0
    7.3838    1.4532   -3.3242 C   0  0  0  0  0
    8.4440    0.4446   -3.7109 C   0  0  0  0  0
    8.7495   -0.6348   -2.8698 C   0  0  0  0  0
    9.7375   -1.5529   -3.2299 C   0  0  0  0  0
   10.4138   -1.4025   -4.4340 C   0  0  0  0  0
   10.1191   -0.3463   -5.2883 C   0  0  0  0  0
    9.1346    0.5760   -4.9255 C   0  0  0  0  0
   11.3683   -2.3244   -4.7458 O   0  0  0  0  0
    0.3075    6.6559    0.7176 H   0  0  0  0  0
    1.5629    7.7391    1.3406 H   0  0  0  0  0
    0.7483    6.6033    2.4336 H   0  0  0  0  0
    2.5366    5.8241    0.0757 H   0  0  0  0  0
    1.7390    4.6826    1.1603 H   0  0  0  0  0
    2.9911    5.6158    3.1009 H   0  0  0  0  0
    3.7878    6.7771    2.0685 H   0  0  0  0  0
    4.0370    3.7279    1.9395 H   0  0  0  0  0
    6.8551    3.9321    1.5141 H   0  0  0  0  0
    7.7571    3.2946    3.9588 H   0  0  0  0  0
    7.9468    5.0479    4.0407 H   0  0  0  0  0
    9.2748    3.1673    2.0194 H   0  0  0  0  0
   10.0674    3.9242    3.3924 H   0  0  0  0  0
    9.4486    6.1903    2.4384 H   0  0  0  0  0
    8.8767    5.4433    0.9892 H   0  0  0  0  0
   11.4640    7.0948    2.4348 H   0  0  0  0  0
   13.7516    7.3651    1.6064 H   0  0  0  0  0
   14.6643    5.7845   -0.0722 H   0  0  0  0  0
   13.2764    3.9574   -0.9256 H   0  0  0  0  0
   10.6246    2.4943    0.3319 H   0  0  0  0  0
   11.3602    2.8884   -1.1996 H   0  0  0  0  0
    9.4401    4.7922   -1.2304 H   0  0  0  0  0
    8.6347    3.6179   -0.1919 H   0  0  0  0  0
    9.7068    2.3845   -2.5001 H   0  0  0  0  0
    7.8106    1.5799   -1.1889 H   0  0  0  0  0
    7.6302    4.7194   -2.3898 H   0  0  0  0  0
    4.8417    5.3084   -2.2017 H   0  0  0  0  0
    4.8279    3.8840   -0.1283 H   0  0  0  0  0
    5.5415    7.7071   -2.1906 H   0  0  0  0  0
    8.4516    6.7408   -2.1453 H   0  0  0  0  0
    7.6416    7.5420   -0.7946 H   0  0  0  0  0
    7.8752    8.3973   -2.3162 H   0  0  0  0  0
    7.1257    6.0591   -4.2296 H   0  0  0  0  0
    6.5943    7.7363   -4.3961 H   0  0  0  0  0
    5.3958    6.4360   -4.3352 H   0  0  0  0  0
    7.2104    2.1479   -4.1578 H   0  0  0  0  0
    6.4362    0.9125   -3.1974 H   0  0  0  0  0
    8.2194   -0.7752   -1.9308 H   0  0  0  0  0
    9.9746   -2.3874   -2.5761 H   0  0  0  0  0
   10.6387   -0.2244   -6.2336 H   0  0  0  0  0
    8.9101    1.4001   -5.5998 H   0  0  0  0  0
   11.7269   -2.1157   -5.6240 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  2 43  1  0  0  0
  3  4  1  0  0  0
  3 44  1  0  0  0
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  4  5  1  0  0  0
  4 27  1  0  0  0
  4 46  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 47  1  0  0  0
  8  9  1  0  0  0
  8 48  1  0  0  0
  8 49  1  0  0  0
  9 10  1  0  0  0
  9 50  1  0  0  0
  9 51  1  0  0  0
 10 11  1  0  0  0
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 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
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 13 14  2  0  0  0
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 18 19  1  0  0  0
 18 60  1  0  0  0
 18 61  1  0  0  0
 19 20  1  0  0  0
 19 62  1  0  0  0
 20 31  1  0  0  0
 20 21  1  0  0  0
 20 63  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 64  1  0  0  0
 24 28  1  0  0  0
 24 25  1  0  0  0
 24 65  1  0  0  0
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 31 32  1  0  0  0
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 31 75  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 76  1  0  0  0
 34 35  2  0  0  0
 34 77  1  0  0  0
 35 36  1  0  0  0
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 36 37  2  0  0  0
 36 78  1  0  0  0
 37 79  1  0  0  0
 38 80  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL214815

>  <PubChem CID>
11994801

>  <Formula>
C30H42N4O4

>  <Molecular Weight>
522.690000

>  <IUPAC Name>
(7S,10R,13R)-13-[(4-hydroxyphenyl)methyl]-10-propan-2-yl-7-propyl-5,8,11,14-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-6,9,12-trione

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCC1C(=O)NCCCC2=CC=CC=C2CCNC(C(=O)NC(C(=O)N1)C(C)C)CC3=CC=C(C=C3)O

>  <Isomeric SMILES>
CCC[C@H]1C(=O)NCCCC2=CC=CC=C2CCN[C@@H](C(=O)N[C@@H](C(=O)N1)C(C)C)CC3=CC=C(C=C3)O

>  <InChI Std. ID>
InChI=1S/C30H42N4O4/c1-4-8-25-28(36)32-17-7-11-22-9-5-6-10-23(22)16-18-31-26(19-21-12-14-24(35)15-13-21)29(37)34-27(20(2)3)30(38)33-25/h5-6,9-10,12-15,20,25-27,31,35H,4,7-8,11,16-19H2,1-3H3,(H,32,36)(H,33,38)(H,34,37)/t25-,26+,27+/m0/s1

>  <InChI Key>
ASRVXTPFLGLIMH-OYUWMTPXSA-N

