
 CHEMBL381793

 61 65  0  0  0  0  0  0  0  0999 V2000
    2.8058   -0.5498    6.0741 C   0  0  0  0  0
    3.4056    0.0647    4.8664 C   0  0  0  0  0
    3.3141    1.3085    4.2657 C   0  0  0  0  0
    4.0644    1.3334    3.1044 N   0  0  0  0  0
    4.6192    0.1439    2.9978 C   0  0  0  0  0
    4.2222   -0.6600    4.0350 N   0  0  0  0  0
    5.5866   -0.3075    1.9326 C   0  0  0  0  0
    6.9781    0.3024    2.2409 C   0  0  0  0  0
    8.1183   -0.5214    1.7047 C   0  0  0  0  0
    9.3065    0.0635    1.2598 C   0  0  0  0  0
   10.3678   -0.7432    0.8488 C   0  0  0  0  0
   10.2508   -2.1325    0.8915 C   0  0  0  0  0
    9.0703   -2.7217    1.3445 C   0  0  0  0  0
    7.9988   -1.9192    1.7492 C   0  0  0  0  0
    6.7292   -2.5118    2.2983 C   0  0  0  0  0
    5.5596   -1.7833    1.8132 N   0  0  0  0  0
    4.5569   -2.5049    1.1742 C   0  0  0  0  0
    4.6151   -3.7370    1.0779 O   0  0  0  0  0
    3.3094   -1.7699    0.6174 C   0  0  0  0  0
    3.1975   -2.0097   -0.9005 C   0  0  0  0  0
    4.2991   -1.3382   -1.6907 C   0  0  0  0  0
    5.4669   -2.0455   -2.0158 C   0  0  0  0  0
    6.4868   -1.4290   -2.7401 C   0  0  0  0  0
    6.3406   -0.1068   -3.1409 C   0  0  0  0  0
    5.1953    0.6128   -2.8225 C   0  0  0  0  0
    4.1745    0.0001   -2.0939 C   0  0  0  0  0
    7.3157    0.4822   -3.8455 F   0  0  0  0  0
    2.1306   -2.3270    1.3283 N   0  0  0  0  0
    2.5328    2.4596    4.6982 C   0  0  0  0  0
    2.0378    3.3466    3.7303 C   0  0  0  0  0
    1.2869    4.4669    4.0975 C   0  0  0  0  0
    1.0252    4.7180    5.4418 C   0  0  0  0  0
    1.5215    3.8554    6.4165 C   0  0  0  0  0
    2.2756    2.7366    6.0468 C   0  0  0  0  0
    3.0613   -1.6129    6.1497 H   0  0  0  0  0
    1.7150   -0.4700    6.0490 H   0  0  0  0  0
    3.1764   -0.0663    6.9820 H   0  0  0  0  0
    4.4746   -1.6335    4.1387 H   0  0  0  0  0
    5.2618    0.0960    0.9665 H   0  0  0  0  0
    7.1329    0.3927    3.3252 H   0  0  0  0  0
    7.0151    1.3223    1.8373 H   0  0  0  0  0
    9.4175    1.1450    1.2395 H   0  0  0  0  0
   11.2924   -0.2878    0.5030 H   0  0  0  0  0
   11.0836   -2.7566    0.5794 H   0  0  0  0  0
    8.9954   -3.8055    1.3840 H   0  0  0  0  0
    6.6716   -3.5754    2.0473 H   0  0  0  0  0
    6.7399   -2.4369    3.3920 H   0  0  0  0  0
    3.3228   -0.6997    0.8157 H   0  0  0  0  0
    2.2336   -1.6298   -1.2658 H   0  0  0  0  0
    3.1936   -3.0838   -1.1286 H   0  0  0  0  0
    5.5900   -3.0826   -1.7059 H   0  0  0  0  0
    7.3922   -1.9714   -2.9947 H   0  0  0  0  0
    5.1036    1.6451   -3.1465 H   0  0  0  0  0
    3.2806    0.5708   -1.8488 H   0  0  0  0  0
    2.1545   -3.3452    1.2200 H   0  0  0  0  0
    1.2772   -2.0116    0.8709 H   0  0  0  0  0
    2.2394    3.1642    2.6765 H   0  0  0  0  0
    0.9122    5.1415    3.3330 H   0  0  0  0  0
    0.4431    5.5895    5.7302 H   0  0  0  0  0
    1.3305    4.0564    7.4674 H   0  0  0  0  0
    2.6745    2.1048    6.8327 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  6 38  1  0  0  0
  7 16  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 11 12  2  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
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 13 14  2  0  0  0
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 14 15  1  0  0  0
 15 16  1  0  0  0
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 19 20  1  0  0  0
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 21 22  2  0  0  0
 21 26  1  0  0  0
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 28 55  1  0  0  0
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 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 57  1  0  0  0
 31 32  2  0  0  0
 31 58  1  0  0  0
 32 33  1  0  0  0
 32 59  1  0  0  0
 33 34  2  0  0  0
 33 60  1  0  0  0
 34 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL381793

>  <PubChem CID>
10434116

>  <Formula>
C28H27FN4O

>  <Molecular Weight>
454.549000

>  <IUPAC Name>
(2S)-2-amino-3-(4-fluorophenyl)-1-[(3S)-3-(5-methyl-4-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(N=C(N1)C2CC3=CC=CC=C3CN2C(=O)C(CC4=CC=C(C=C4)F)N)C5=CC=CC=C5

>  <Isomeric SMILES>
CC1=C(N=C(N1)[C@@H]2CC3=CC=CC=C3CN2C(=O)[C@H](CC4=CC=C(C=C4)F)N)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C28H27FN4O/c1-18-26(20-7-3-2-4-8-20)32-27(31-18)25-16-21-9-5-6-10-22(21)17-33(25)28(34)24(30)15-19-11-13-23(29)14-12-19/h2-14,24-25H,15-17,30H2,1H3,(H,31,32)/t24-,25-/m0/s1

>  <InChI Key>
AQWPTEYHBXESRD-DQEYMECFSA-N

