
 CHEMBL232342

 80 82  0  0  0  0  0  0  0  0999 V2000
    1.6098    0.5991    2.3119 C   0  0  0  0  0
    2.5120    0.3832    1.0918 C   0  0  0  0  0
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    4.9300    2.4750    1.2962 N   0  0  0  0  0
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    6.1161    4.6048    1.1769 C   0  0  0  0  0
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    3.0198    7.3740    1.8296 H   0  0  0  0  0
    3.8276   10.9946    1.8019 H   0  0  0  0  0
    2.8747   12.6460    0.2383 H   0  0  0  0  0
    1.5084   11.8942   -1.6922 H   0  0  0  0  0
    1.0812    9.4790   -2.0381 H   0  0  0  0  0
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    0.3678    7.5026    0.8620 H   0  0  0  0  0
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    1.2343    5.1964    0.3103 H   0  0  0  0  0
    1.3736    5.5429   -2.0743 H   0  0  0  0  0
   -0.4243    3.3673   -1.2077 H   0  0  0  0  0
    0.8708    2.5126    0.4018 H   0  0  0  0  0
    0.9909    3.7577   -3.9187 H   0  0  0  0  0
   -0.7335    3.8967   -3.6539 H   0  0  0  0  0
   -2.1225    1.8750   -3.1105 H   0  0  0  0  0
   -2.3469   -0.5681   -3.4309 H   0  0  0  0  0
    1.8641   -0.8574   -4.2650 H   0  0  0  0  0
    2.1005    1.5669   -3.9590 H   0  0  0  0  0
    0.4117   -2.5914   -4.2909 H   0  0  0  0  0
    7.5969    2.2682    1.6184 H   0  0  0  0  0
    6.7836    1.7668    3.0872 H   0  0  0  0  0
    8.4302    4.3418    2.7273 H   0  0  0  0  0
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    6.8054    4.7816    4.3329 H   0  0  0  0  0
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  1  2  1  0  0  0
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  5  6  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL232342

>  <PubChem CID>
44432968

>  <Formula>
C29H41N5O5

>  <Molecular Weight>
539.677000

>  <IUPAC Name>
(7S,10R,13R)-7-(2-aminoethyl)-13-[(4-hydroxyphenyl)methyl]-10-propan-2-yl-17-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-6,9,12-trione

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)C1C(=O)NC(C(=O)NCCCC2=CC=CC=C2OCCNC(C(=O)N1)CC3=CC=C(C=C3)O)CCN

>  <Isomeric SMILES>
CC(C)[C@@H]1C(=O)N[C@H](C(=O)NCCCC2=CC=CC=C2OCCN[C@@H](C(=O)N1)CC3=CC=C(C=C3)O)CCN

>  <InChI Std. ID>
InChI=1S/C29H41N5O5/c1-19(2)26-29(38)33-23(13-14-30)27(36)32-15-5-7-21-6-3-4-8-25(21)39-17-16-31-24(28(37)34-26)18-20-9-11-22(35)12-10-20/h3-4,6,8-12,19,23-24,26,31,35H,5,7,13-18,30H2,1-2H3,(H,32,36)(H,33,38)(H,34,37)/t23-,24+,26+/m0/s1

>  <InChI Key>
ISISZWCVQIEXQM-BFLUCZKCSA-N

