
 CHEMBL2304012

 87 91  0  0  0  0  0  0  0  0999 V2000
    1.7417   -0.0963   -2.1246 C   0  0  0  0  0
    3.0704    0.1897   -1.4174 C   0  0  0  0  0
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    6.4036    2.6465    1.3072 H   0  0  0  0  0
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    7.3356    8.4029   -0.3163 H   0  0  0  0  0
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    6.3979   10.3696   -1.4318 H   0  0  0  0  0
    4.0185    9.2624   -2.0611 H   0  0  0  0  0
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    3.5227    8.0109   -0.1097 H   0  0  0  0  0
    2.4486    6.7662   -1.7465 H   0  0  0  0  0
    3.9611    4.6883   -3.2141 H   0  0  0  0  0
    3.8311    2.5930   -2.6613 H   0  0  0  0  0
    1.8034    4.0924   -4.2725 H   0  0  0  0  0
    0.5967    6.3883   -2.6476 H   0  0  0  0  0
    0.0117    4.7215   -2.7956 H   0  0  0  0  0
   -0.4964    5.0273   -5.1445 H   0  0  0  0  0
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    0.7488    6.5429   -6.4764 H   0  0  0  0  0
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    2.5675    5.4533    2.4223 H   0  0  0  0  0
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    2.6932    9.3543    2.9230 H   0  0  0  0  0
    5.0852    1.1912    3.6856 H   0  0  0  0  0
    6.6650    1.9368    3.7302 H   0  0  0  0  0
    8.8445   -1.7452    1.3677 H   0  0  0  0  0
    7.1334   -3.9477    0.9248 H   0  0  0  0  0
    4.7580   -4.6338    1.1996 H   0  0  0  0  0
    3.1006   -3.0712    2.1540 H   0  0  0  0  0
    3.7718   -0.7887    2.8418 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2304012

>  <PubChem CID>
71716642

>  <Formula>
C32H41BrN6O7

>  <Molecular Weight>
701.619000

>  <IUPAC Name>
2-[(3R,6S,9R,12S,15S)-6-[(2-bromo-1H-indol-3-yl)methyl]-12-cyclopentyl-2,5,8,11,14-pentaoxo-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)C1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)C3CCCC3)CC(=O)O)CC4=C(NC5=CC=CC=C54)Br

>  <Isomeric SMILES>
CC(C)[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N1)C3CCCC3)CC(=O)O)CC4=C(NC5=CC=CC=C54)Br

>  <InChI Std. ID>
InChI=1S/C32H41BrN6O7/c1-16(2)25-30(44)35-21(14-19-18-10-5-6-11-20(18)34-27(19)33)28(42)36-22(15-24(40)41)32(46)39-13-7-12-23(39)29(43)38-26(31(45)37-25)17-8-3-4-9-17/h5-6,10-11,16-17,21-23,25-26,34H,3-4,7-9,12-15H2,1-2H3,(H,35,44)(H,36,42)(H,37,45)(H,38,43)(H,40,41)/t21-,22+,23-,25+,26-/m0/s1

>  <InChI Key>
HDYLJSQDZSOERS-HQLPGYIISA-N

