
 CHEMBL276272

 78 82  0  0  0  0  0  0  0  0999 V2000
    6.9148    7.9463   -8.0671 C   0  0  0  0  0
    7.0209    7.9955   -6.5495 C   0  0  0  0  0
    7.1839    6.5924   -5.9572 C   0  0  0  0  0
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    7.4328    5.4030   -3.7560 C   0  0  0  0  0
    6.2494    4.4517   -4.0200 C   0  0  0  0  0
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    7.5114    5.8087   -2.2514 C   0  0  0  0  0
    7.6951    4.6580   -1.2730 C   0  0  0  0  0
    6.9022    3.7153   -1.2255 O   0  0  0  0  0
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    8.1897    6.7239    1.3587 O   0  0  0  0  0
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   11.0010    7.0807    4.8911 C   0  0  0  0  0
   10.1217    7.6754    3.9781 C   0  0  0  0  0
   13.3395    6.4960    5.6322 C   0  0  0  0  0
   14.2923    7.2839    6.3179 C   0  0  0  0  0
   15.2391    6.7188    7.1739 C   0  0  0  0  0
   15.2515    5.3463    7.3779 C   0  0  0  0  0
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   13.3609    5.0950    5.8448 C   0  0  0  0  0
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   11.2416    3.2733    3.6091 N   0  0  0  0  0
   12.0428    4.2964    3.8677 N   0  0  0  0  0
    6.8059    8.9565   -8.4732 H   0  0  0  0  0
    6.0447    7.3598   -8.3798 H   0  0  0  0  0
    7.8092    7.4959   -8.5098 H   0  0  0  0  0
    6.1203    8.4747   -6.1473 H   0  0  0  0  0
    7.8764    8.6228   -6.2699 H   0  0  0  0  0
    8.1011    6.1511   -6.3601 H   0  0  0  0  0
    6.3360    5.9808   -6.2806 H   0  0  0  0  0
    6.3876    7.1324   -4.1632 H   0  0  0  0  0
    5.3049    4.8822   -3.6696 H   0  0  0  0  0
    6.3881    3.4848   -3.5291 H   0  0  0  0  0
    6.1379    4.2172   -5.0843 H   0  0  0  0  0
    9.5775    5.4336   -4.2045 H   0  0  0  0  0
    8.6648    4.3007   -5.2028 H   0  0  0  0  0
    9.0135    3.8991   -3.5274 H   0  0  0  0  0
    6.5743    6.3008   -1.9526 H   0  0  0  0  0
    8.2866    6.5653   -2.1083 H   0  0  0  0  0
    8.6197    3.9030    0.2996 H   0  0  0  0  0
   10.3247    5.1693    0.7377 H   0  0  0  0  0
   10.3050    5.9351   -2.1791 H   0  0  0  0  0
   11.2238    4.7144   -1.3419 H   0  0  0  0  0
   12.2376    6.6702    0.0871 H   0  0  0  0  0
   12.7599    6.4469   -1.5715 H   0  0  0  0  0
   12.6692    8.2185   -3.0545 H   0  0  0  0  0
   11.8787   10.4557   -3.7085 H   0  0  0  0  0
   10.1430   11.6014   -2.3560 H   0  0  0  0  0
    9.1908   10.5036   -0.3863 H   0  0  0  0  0
    8.6424    8.9335    2.1584 H   0  0  0  0  0
    9.9502    9.9893    1.6359 H   0  0  0  0  0
   12.4083    9.1395    1.9279 H   0  0  0  0  0
   13.9443    8.0678    3.5044 H   0  0  0  0  0
   10.5858    6.4977    5.7109 H   0  0  0  0  0
    9.0505    7.5164    4.0927 H   0  0  0  0  0
   14.2960    8.3655    6.1852 H   0  0  0  0  0
   15.9624    7.3530    7.6795 H   0  0  0  0  0
   15.9864    4.8973    8.0417 H   0  0  0  0  0
   14.3435    3.4681    6.8954 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL276272

>  <PubChem CID>
18651471

>  <Formula>
C32H37N7O2

>  <Molecular Weight>
551.695000

>  <IUPAC Name>
3-methyl-N-[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(propylamino)butanamide

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCNC(C)(C)CC(=O)NC1CCC2=CC=CC=C2N(C1=O)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <Isomeric SMILES>
CCCNC(C)(C)CC(=O)N[C@@H]1CCC2=CC=CC=C2N(C1=O)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <InChI Std. ID>
InChI=1S/C32H37N7O2/c1-4-19-33-32(2,3)20-29(40)34-27-18-17-24-9-5-8-12-28(24)39(31(27)41)21-22-13-15-23(16-14-22)25-10-6-7-11-26(25)30-35-37-38-36-30/h5-16,27,33H,4,17-21H2,1-3H3,(H,34,40)(H,35,36,37,38)/t27-/m1/s1

>  <InChI Key>
WVZFHHPARHVCTM-HHHXNRCGSA-N

