
 CHEMBL90497

 67 70  0  0  0  0  0  0  0  0999 V2000
   15.8188   -0.2192   -6.8637 C   0  0  0  0  0
   15.3931    1.2309   -6.6464 C   0  0  0  0  0
   15.2689    1.9654   -7.9775 C   0  0  0  0  0
   14.1225    1.2873   -5.9356 N   0  0  0  0  0
   14.0651    1.2919   -4.5535 C   0  0  0  0  0
   15.0678    1.3168   -3.8526 O   0  0  0  0  0
   12.7542    1.3044   -4.1271 N   0  0  0  0  0
   12.2692    1.3560   -2.8059 C   0  0  0  0  0
   13.0832    1.3779   -1.6756 C   0  0  0  0  0
   12.5158    1.4458   -0.4026 C   0  0  0  0  0
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   10.2900    1.4721   -1.3637 C   0  0  0  0  0
   10.8773    1.3967   -2.6398 C   0  0  0  0  0
    8.7790    1.5122   -1.2274 C   0  0  0  0  0
    8.1887    0.1546   -1.1005 N   0  0  0  0  0
    8.0890   -0.4342    0.2360 C   0  0  0  0  0
    8.1831    0.4286    1.3623 C   0  0  0  0  0
    8.1036    0.0020    2.6953 C   0  0  0  0  0
    7.9195   -1.3311    2.9747 C   0  0  0  0  0
    7.8049   -2.2136    1.9139 C   0  0  0  0  0
    7.8655   -1.7915    0.5531 C   0  0  0  0  0
    7.7292   -2.9293   -0.4141 C   0  0  0  0  0
    6.8112   -2.6002   -1.5574 C   0  0  0  0  0
    7.6042   -1.8672   -2.6044 C   0  0  0  0  0
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    7.7276    0.3592   -3.3443 O   0  0  0  0  0
    6.8833   -2.0112   -3.8825 N   0  0  0  0  0
    7.1493   -3.0729   -4.7159 C   0  0  0  0  0
    8.0678   -3.8582   -4.5233 O   0  0  0  0  0
    6.1802   -3.1769   -5.6922 N   0  0  0  0  0
    6.1604   -4.2024   -6.6568 C   0  0  0  0  0
    4.9247   -4.7512   -7.0186 C   0  0  0  0  0
    4.8690   -5.8003   -7.9388 C   0  0  0  0  0
    6.0419   -6.2629   -8.5245 C   0  0  0  0  0
    7.2707   -5.6993   -8.2048 C   0  0  0  0  0
    7.3316   -4.6720   -7.2613 C   0  0  0  0  0
    5.9853   -7.2669   -9.4090 F   0  0  0  0  0
   15.9294   -0.7434   -5.9085 H   0  0  0  0  0
   16.7767   -0.2707   -7.3917 H   0  0  0  0  0
   15.0745   -0.7655   -7.4543 H   0  0  0  0  0
   16.1569    1.7329   -6.0410 H   0  0  0  0  0
   14.4980    1.5145   -8.6123 H   0  0  0  0  0
   16.2168    1.9495   -8.5253 H   0  0  0  0  0
   14.9895    3.0123   -7.8147 H   0  0  0  0  0
   13.3200    0.9163   -6.4199 H   0  0  0  0  0
   12.0595    1.3497   -4.8553 H   0  0  0  0  0
   14.1657    1.3457   -1.7502 H   0  0  0  0  0
   13.1617    1.4659    0.4737 H   0  0  0  0  0
   10.7215    1.5525    0.7598 H   0  0  0  0  0
   10.2291    1.3729   -3.5141 H   0  0  0  0  0
    8.3800    2.0286   -2.1100 H   0  0  0  0  0
    8.4757    2.1964   -0.4353 H   0  0  0  0  0
    8.2963    1.5015    1.2712 H   0  0  0  0  0
    8.1824    0.7247    3.5034 H   0  0  0  0  0
    7.8587   -1.6843    3.9995 H   0  0  0  0  0
    7.6593   -3.2676    2.1530 H   0  0  0  0  0
    8.7250   -3.2482   -0.7448 H   0  0  0  0  0
    7.2914   -3.8003    0.0923 H   0  0  0  0  0
    6.4326   -3.5452   -1.9695 H   0  0  0  0  0
    5.9321   -2.0271   -1.2360 H   0  0  0  0  0
    8.6038   -2.2992   -2.7380 H   0  0  0  0  0
    6.6811   -1.1365   -4.3578 H   0  0  0  0  0
    5.2882   -2.8037   -5.3994 H   0  0  0  0  0
    4.0042   -4.4078   -6.5550 H   0  0  0  0  0
    3.9226   -6.2656   -8.1942 H   0  0  0  0  0
    8.1738   -6.0650   -8.6823 H   0  0  0  0  0
    8.2973   -4.2373   -7.0149 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  4  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4 45  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
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  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
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 10 11  2  0  0  0
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 27 28  1  0  0  0
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 30 63  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 64  1  0  0  0
 33 34  2  0  0  0
 33 65  1  0  0  0
 34 35  1  0  0  0
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 35 36  2  0  0  0
 35 66  1  0  0  0
 36 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL90497

>  <PubChem CID>
10744091

>  <Formula>
C28H30FN5O3

>  <Molecular Weight>
503.578000

>  <IUPAC Name>
1-(4-fluorophenyl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)NC(=O)NC1=CC=CC(=C1)CN2C3=CC=CC=C3CCC(C2=O)NC(=O)NC4=CC=C(C=C4)F

>  <Isomeric SMILES>
CC(C)NC(=O)NC1=CC=CC(=C1)CN2C3=CC=CC=C3CCC(C2=O)NC(=O)NC4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C28H30FN5O3/c1-18(2)30-27(36)32-23-8-5-6-19(16-23)17-34-25-9-4-3-7-20(25)10-15-24(26(34)35)33-28(37)31-22-13-11-21(29)12-14-22/h3-9,11-14,16,18,24H,10,15,17H2,1-2H3,(H2,30,32,36)(H2,31,33,37)

>  <InChI Key>
BRCLFLLOHDAGCV-UHFFFAOYSA-N

