
 CHEMBL3898794

 80 82  0  0  0  0  0  0  0  0999 V2000
    1.0083    2.4752   -1.9741 C   0  0  0  0  0
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    6.4856    3.4404    1.2180 H   0  0  0  0  0
    5.5077    3.8293   -0.9378 H   0  0  0  0  0
   11.7813   -2.0919   -1.4285 H   0  0  0  0  0
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   10.2235   -5.2498    1.7768 H   0  0  0  0  0
    8.7630   -6.7090    0.3995 H   0  0  0  0  0
    8.1386   -6.0197   -1.8908 H   0  0  0  0  0
    5.8817   -2.7097    0.9661 H   0  0  0  0  0
    6.2951   -3.1806   -0.6799 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3898794

>  <PubChem CID>
134133352

>  <Formula>
C30H41ClN4O4

>  <Molecular Weight>
557.132000

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

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC(C)C1C(=O)N(C(C(=O)NC(C(=O)NCCCC2=CC=CC=C2OCCN1)CC3=CC=CC=C3Cl)C)C

>  <Isomeric SMILES>
CC[C@H](C)[C@H]1C(=O)N([C@@H](C(=O)N[C@@H](C(=O)NCCCC2=CC=CC=C2OCCN1)CC3=CC=CC=C3Cl)C)C

>  <InChI Std. ID>
InChI=1S/C30H41ClN4O4/c1-5-20(2)27-30(38)35(4)21(3)28(36)34-25(19-23-12-6-8-14-24(23)31)29(37)33-16-10-13-22-11-7-9-15-26(22)39-18-17-32-27/h6-9,11-12,14-15,20-21,25,27,32H,5,10,13,16-19H2,1-4H3,(H,33,37)(H,34,36)/t20-,21+,25+,27-/m0/s1

>  <InChI Key>
ABOHBKNCAMQYLH-QIDJRYDTSA-N

