
 CHEMBL1254480

 72 75  0  0  0  0  0  0  0  0999 V2000
    1.8314    6.7473   -1.5311 C   0  0  0  0  0
    1.6762    5.4214   -2.3135 C   0  0  0  0  0
    2.5284    5.5842   -3.5827 C   0  0  0  0  0
    2.0075    4.2065   -1.4924 N   0  0  0  0  0
    1.2514    4.2352   -0.2044 C   0  0  0  0  0
    1.5218    3.1279    0.8539 C   0  0  0  0  0
    0.7000    3.3084    2.0757 N   0  0  0  0  0
    1.3392    4.0275    3.2096 C   0  0  0  0  0
    1.3323    5.5801    3.0268 C   0  0  0  0  0
    1.7482    6.3746    4.2920 C   0  0  0  0  0
    0.9317    5.8384    5.4483 C   0  0  0  0  0
    1.3499    5.3295    6.8088 C   0  0  0  0  0
    1.5482    4.4316    5.6312 C   0  0  0  0  0
    0.8789    3.5402    4.6441 C   0  0  0  0  0
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   -3.9099    4.9937    6.7401 C   0  0  0  0  0
   -4.6963    4.3559    7.3140 N   0  0  0  0  0
   -0.6963    3.1582    2.0755 C   0  0  0  0  0
   -1.4078    3.7383    2.8902 O   0  0  0  0  0
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   -6.1988   -0.0641    0.7272 F   0  0  0  0  0
    1.8559    2.8941   -2.1795 C   0  0  0  0  0
    0.4502    2.6043   -2.7187 C   0  0  0  0  0
    2.9091    2.5858   -3.2540 C   0  0  0  0  0
    1.0748    6.8562   -0.7480 H   0  0  0  0  0
    1.6918    7.6128   -2.1899 H   0  0  0  0  0
    2.8263    6.8292   -1.0799 H   0  0  0  0  0
    0.6246    5.3697   -2.6228 H   0  0  0  0  0
    3.5803    5.3419   -3.3987 H   0  0  0  0  0
    2.5016    6.6128   -3.9620 H   0  0  0  0  0
    2.1443    4.9680   -4.3982 H   0  0  0  0  0
    0.1758    4.2949   -0.4085 H   0  0  0  0  0
    1.5129    5.1594    0.3087 H   0  0  0  0  0
    2.5822    3.1267    1.1303 H   0  0  0  0  0
    1.3113    2.1311    0.4618 H   0  0  0  0  0
    2.3999    3.7379    3.1692 H   0  0  0  0  0
    0.3368    5.9013    2.6998 H   0  0  0  0  0
    2.0250    5.8568    2.2253 H   0  0  0  0  0
    2.8239    6.2426    4.4709 H   0  0  0  0  0
    1.6178    7.4490    4.1380 H   0  0  0  0  0
    2.2215    5.7948    7.2602 H   0  0  0  0  0
    0.6270    5.0227    7.5549 H   0  0  0  0  0
    2.6209    4.2531    5.5128 H   0  0  0  0  0
    1.2158    2.5060    4.7877 H   0  0  0  0  0
   -0.1999    3.5164    4.7778 H   0  0  0  0  0
   -0.3550    8.0800    4.3340 H   0  0  0  0  0
   -2.7043    8.6960    4.3065 H   0  0  0  0  0
   -4.3970    7.2775    5.4215 H   0  0  0  0  0
   -1.3138    4.4994    6.5358 H   0  0  0  0  0
   -0.5848    2.0351    0.3649 H   0  0  0  0  0
   -3.2060    2.3673    3.0232 H   0  0  0  0  0
   -5.4068    1.3082    2.7901 H   0  0  0  0  0
   -4.3420   -0.1775   -1.0802 H   0  0  0  0  0
   -2.1121    0.8742   -0.8906 H   0  0  0  0  0
    2.0690    2.1227   -1.4327 H   0  0  0  0  0
    0.1774    3.2797   -3.5348 H   0  0  0  0  0
   -0.3088    2.6871   -1.9356 H   0  0  0  0  0
    0.3964    1.5801   -3.1049 H   0  0  0  0  0
    2.6749    3.0241   -4.2253 H   0  0  0  0  0
    2.9604    1.5029   -3.4212 H   0  0  0  0  0
    3.9074    2.9095   -2.9426 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
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  4 33  1  0  0  0
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  5  6  1  0  0  0
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  6  7  1  0  0  0
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  7 23  1  0  0  0
  7  8  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1254480

>  <PubChem CID>
52948758

>  <Formula>
C29H37FN4O

>  <Molecular Weight>
476.640000

>  <IUPAC Name>
1-[(6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-(4-fluorophenyl)urea

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)N(CCN(C1CCC2(CC2C1)C3=CC=CC(=C3)C#N)C(=O)NC4=CC=C(C=C4)F)C(C)C

>  <Isomeric SMILES>
CC(C)N(CCN(C1CC[C@@]2(CC2C1)C3=CC=CC(=C3)C#N)C(=O)NC4=CC=C(C=C4)F)C(C)C

>  <InChI Std. ID>
InChI=1S/C29H37FN4O/c1-20(2)33(21(3)4)14-15-34(28(35)32-26-10-8-25(30)9-11-26)27-12-13-29(18-24(29)17-27)23-7-5-6-22(16-23)19-31/h5-11,16,20-21,24,27H,12-15,17-18H2,1-4H3,(H,32,35)/t24?,27?,29-/m1/s1

>  <InChI Key>
AKVJZFKVPXNHOT-QORNPCRESA-N

