
 CHEMBL266836

 66 70  0  0  0  0  0  0  0  0999 V2000
    2.2868   10.3510    7.5266 C   0  0  0  0  0
    1.8232    9.1911    6.6530 C   0  0  0  0  0
    2.8712    8.0787    6.5357 C   0  0  0  0  0
    2.3069    6.8946    5.7188 C   0  0  0  0  0
    2.0613    6.9796    4.5187 O   0  0  0  0  0
    2.1690    5.7256    6.4308 N   0  0  0  0  0
    1.7955    4.4632    5.7802 C   0  0  0  0  0
    2.0495    3.2730    6.7067 C   0  0  0  0  0
    0.8629    2.9212    7.6000 C   0  0  0  0  0
    0.2314    4.1296    8.2472 C   0  0  0  0  0
    0.3789    4.2993    9.6349 C   0  0  0  0  0
   -0.2535    5.3500   10.2929 C   0  0  0  0  0
   -1.0502    6.2329    9.5746 C   0  0  0  0  0
   -1.2035    6.0778    8.1942 C   0  0  0  0  0
   -0.5485    5.0474    7.5028 C   0  0  0  0  0
   -0.6727    4.9288    6.0798 N   0  0  0  0  0
    0.3415    4.4342    5.2535 C   0  0  0  0  0
    0.0973    3.9063    4.1632 O   0  0  0  0  0
   -1.8990    5.3575    5.4037 C   0  0  0  0  0
   -3.1445    4.5732    5.7555 C   0  0  0  0  0
   -3.1992    3.1806    5.6227 C   0  0  0  0  0
   -4.3929    2.4795    5.8645 C   0  0  0  0  0
   -5.5818    3.1472    6.2010 C   0  0  0  0  0
   -5.5053    4.5474    6.3338 C   0  0  0  0  0
   -4.3118    5.2476    6.1250 C   0  0  0  0  0
   -6.8744    2.4436    6.4379 C   0  0  0  0  0
   -7.6355    2.8218    7.5721 C   0  0  0  0  0
   -8.8757    2.2502    7.8711 C   0  0  0  0  0
   -9.3938    1.2604    7.0522 C   0  0  0  0  0
   -8.6658    0.8438    5.9410 C   0  0  0  0  0
   -7.4172    1.4241    5.6158 C   0  0  0  0  0
   -6.7708    0.9064    4.4197 C   0  0  0  0  0
   -6.2914    1.6433    3.4022 N   0  0  0  0  0
   -5.8430    0.6707    2.5972 N   0  0  0  0  0
   -6.0486   -0.5834    3.0155 N   0  0  0  0  0
   -6.6531   -0.4476    4.1865 N   0  0  0  0  0
    4.0927    8.5649    5.8628 N   0  0  0  0  0
    2.5452   10.0048    8.5326 H   0  0  0  0  0
    1.4908   11.0966    7.6195 H   0  0  0  0  0
    3.1621   10.8511    7.1000 H   0  0  0  0  0
    1.5574    9.5747    5.6595 H   0  0  0  0  0
    0.9001    8.7770    7.0774 H   0  0  0  0  0
    3.1511    7.7328    7.5371 H   0  0  0  0  0
    2.2772    5.7424    7.4373 H   0  0  0  0  0
    2.4542    4.3808    4.9057 H   0  0  0  0  0
    2.9363    3.4630    7.3255 H   0  0  0  0  0
    2.2824    2.3882    6.1005 H   0  0  0  0  0
    0.0954    2.3838    7.0278 H   0  0  0  0  0
    1.1971    2.2058    8.3623 H   0  0  0  0  0
    0.9717    3.5962   10.2172 H   0  0  0  0  0
   -0.1409    5.4675   11.3679 H   0  0  0  0  0
   -1.5566    7.0473   10.0872 H   0  0  0  0  0
   -1.8174    6.8079    7.6773 H   0  0  0  0  0
   -1.7774    5.2960    4.3146 H   0  0  0  0  0
   -2.0373    6.4278    5.5960 H   0  0  0  0  0
   -2.3157    2.6281    5.3074 H   0  0  0  0  0
   -4.3789    1.3965    5.7623 H   0  0  0  0  0
   -6.3948    5.1214    6.5878 H   0  0  0  0  0
   -4.3155    6.3300    6.2301 H   0  0  0  0  0
   -7.2538    3.5817    8.2531 H   0  0  0  0  0
   -9.4297    2.5816    8.7457 H   0  0  0  0  0
  -10.3577    0.8103    7.2749 H   0  0  0  0  0
   -9.0846    0.0625    5.3069 H   0  0  0  0  0
   -5.3754    0.8674    1.7171 H   0  0  0  0  0
    3.8244    8.8487    4.9153 H   0  0  0  0  0
    4.7218    7.7742    5.7181 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3 37  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  7 17  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  8 47  1  0  0  0
  9 10  1  0  0  0
  9 48  1  0  0  0
  9 49  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 50  1  0  0  0
 12 13  2  0  0  0
 12 51  1  0  0  0
 13 14  1  0  0  0
 13 52  1  0  0  0
 14 15  2  0  0  0
 14 53  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 54  1  0  0  0
 19 55  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 56  1  0  0  0
 22 23  2  0  0  0
 22 57  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 58  1  0  0  0
 25 59  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 28 29  2  0  0  0
 28 61  1  0  0  0
 29 30  1  0  0  0
 29 62  1  0  0  0
 30 31  2  0  0  0
 30 63  1  0  0  0
 31 32  1  0  0  0
 32 33  2  0  0  0
 32 36  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 64  1  0  0  0
 35 36  2  0  0  0
 37 65  1  0  0  0
 37 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL266836

>  <PubChem CID>
18651389

>  <Formula>
C28H29N7O2

>  <Molecular Weight>
495.587000

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

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C28H29N7O2/c1-2-23(29)27(36)30-24-16-15-20-7-3-6-10-25(20)35(28(24)37)17-18-11-13-19(14-12-18)21-8-4-5-9-22(21)26-31-33-34-32-26/h3-14,23-24H,2,15-17,29H2,1H3,(H,30,36)(H,31,32,33,34)/t23-,24-/m1/s1

>  <InChI Key>
UDBLWIXUHREEQS-DNQXCXABSA-N

