
 CHEMBL441345

 81 85  0  0  0  0  0  0  0  0999 V2000
    6.8557    7.5247   -8.2709 C   0  0  0  0  0
    6.9605    7.7966   -6.7661 C   0  0  0  0  0
    5.7630    8.6376   -6.3163 C   0  0  0  0  0
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    7.2290    6.6455   -4.5634 N   0  0  0  0  0
    7.4576    5.4120   -3.7557 C   0  0  0  0  0
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    8.7906    4.7590   -4.1648 C   0  0  0  0  0
    7.5244    5.8896   -2.2708 C   0  0  0  0  0
    7.6588    4.7767   -1.2436 C   0  0  0  0  0
    6.7750    3.9297   -1.1010 O   0  0  0  0  0
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   12.3384    3.0541    5.6158 N   0  0  0  0  0
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   11.5766    3.2839    3.4878 N   0  0  0  0  0
   12.3325    4.3396    3.7562 N   0  0  0  0  0
    7.7212    6.9556   -8.6264 H   0  0  0  0  0
    6.8184    8.4620   -8.8360 H   0  0  0  0  0
    5.9528    6.9510   -8.5085 H   0  0  0  0  0
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    4.8298    8.0685   -6.3856 H   0  0  0  0  0
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    6.3956    7.1142   -4.2059 H   0  0  0  0  0
    5.3507    4.8156   -3.6416 H   0  0  0  0  0
    6.4880    3.4703   -3.4225 H   0  0  0  0  0
    6.2128    4.1019   -5.0154 H   0  0  0  0  0
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    6.5934    6.4138   -2.0101 H   0  0  0  0  0
    8.3112    6.6364   -2.1422 H   0  0  0  0  0
    8.5781    3.9856    0.2955 H   0  0  0  0  0
   10.3980    5.1001    0.6400 H   0  0  0  0  0
   10.3161    6.0491   -2.2114 H   0  0  0  0  0
   11.2346    4.7681   -1.4682 H   0  0  0  0  0
   12.2680    6.6451    0.0790 H   0  0  0  0  0
   12.7961    6.4836   -1.5853 H   0  0  0  0  0
   12.7529    8.3145   -2.9758 H   0  0  0  0  0
   11.9838   10.5750   -3.5669 H   0  0  0  0  0
   10.2199   11.6760   -2.2133 H   0  0  0  0  0
    9.2255   10.5134   -0.3065 H   0  0  0  0  0
    8.6794    8.8508    2.2451 H   0  0  0  0  0
    9.9184    9.9688    1.6978 H   0  0  0  0  0
   12.4328    9.1817    1.8792 H   0  0  0  0  0
   14.0532    8.1472    3.3962 H   0  0  0  0  0
   10.8207    6.4702    5.7091 H   0  0  0  0  0
    9.2015    7.4551    4.1541 H   0  0  0  0  0
   14.4450    8.4560    6.1090 H   0  0  0  0  0
   16.1756    7.4940    7.5646 H   0  0  0  0  0
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   14.7178    3.5540    6.7369 H   0  0  0  0  0
   11.0943    1.6835    4.6933 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL441345

>  <PubChem CID>
18651469

>  <Formula>
C33H39N7O2

>  <Molecular Weight>
565.722000

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

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

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

>  <Isomeric SMILES>
CC(C)CNC(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/C33H39N7O2/c1-22(2)20-34-33(3,4)19-30(41)35-28-18-17-25-9-5-8-12-29(25)40(32(28)42)21-23-13-15-24(16-14-23)26-10-6-7-11-27(26)31-36-38-39-37-31/h5-16,22,28,34H,17-21H2,1-4H3,(H,35,41)(H,36,37,38,39)/t28-/m1/s1

>  <InChI Key>
AZZPPXKHXQFGEZ-MUUNZHRXSA-N

