
 CHEMBL229223

 71 75  0  0  0  0  0  0  0  0999 V2000
    3.7290   -0.5821    2.1563 C   0  0  0  0  0
    4.2627   -1.9350    1.6883 C   0  0  0  0  0
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    3.9244   -4.6131   -2.3538 C   0  0  0  0  0
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    2.7657   -5.0845    3.1573 C   0  0  0  0  0
    1.3496   -4.9184    3.1601 O   0  0  0  0  0
    2.9134   -0.2409    1.5092 H   0  0  0  0  0
    4.5204    0.1743    2.1246 H   0  0  0  0  0
    3.3493   -0.6265    3.1833 H   0  0  0  0  0
    4.6589   -1.7975    0.6782 H   0  0  0  0  0
    5.5527   -1.7908    3.4529 H   0  0  0  0  0
    6.3537   -2.4879    2.0357 H   0  0  0  0  0
    5.3528   -4.5826    2.3371 H   0  0  0  0  0
    5.3531   -4.0570    4.0295 H   0  0  0  0  0
    3.1228   -3.0970    3.8234 H   0  0  0  0  0
    2.2875   -4.4944    0.6235 H   0  0  0  0  0
    4.0242   -4.3423    0.4155 H   0  0  0  0  0
    3.5923   -2.2624   -1.0165 H   0  0  0  0  0
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    5.6757   -6.9993   -2.3193 H   0  0  0  0  0
    4.4525   -8.0704   -2.9544 H   0  0  0  0  0
    7.1912   -6.5041   -4.8384 H   0  0  0  0  0
    6.2135   -5.6048   -6.0603 H   0  0  0  0  0
    6.4115   -5.0324   -3.1578 H   0  0  0  0  0
    5.0765   -3.1385   -3.4788 H   0  0  0  0  0
    3.9312   -3.9519   -4.4878 H   0  0  0  0  0
    3.8312   -8.8976   -4.8711 H   0  0  0  0  0
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    1.1440   -7.7648   -7.9966 H   0  0  0  0  0
    3.7610   -4.8324   -6.2817 H   0  0  0  0  0
    0.2735   -3.4564   -1.4579 H   0  0  0  0  0
   -2.0701   -3.5070   -1.7542 H   0  0  0  0  0
   -1.4011   -2.0581   -6.4649 H   0  0  0  0  0
    0.5581   -2.4186   -5.0064 H   0  0  0  0  0
    3.0505   -5.5375    4.1129 H   0  0  0  0  0
    3.0343   -5.7921    2.3668 H   0  0  0  0  0
    1.1677   -4.0967    2.6663 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  6  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
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  4 45  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
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  6  7  1  0  0  0
  7  8  1  0  0  0
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  7 48  1  0  0  0
  8  9  1  0  0  0
  8 49  1  0  0  0
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  9 25  1  0  0  0
  9 10  1  0  0  0
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 22 64  1  0  0  0
 23 24  3  0  0  0
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 32 33  2  0  0  0
 32 67  1  0  0  0
 33 68  1  0  0  0
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 36 69  1  0  0  0
 36 70  1  0  0  0
 37 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL229223

>  <PubChem CID>
44424217

>  <Formula>
C29H34ClFN4O2

>  <Molecular Weight>
525.065000

>  <IUPAC Name>
3-(3-chloro-4-fluorophenyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[(2S)-2-(hydroxymethyl)-5-methylpyrrolidin-1-yl]ethyl]urea

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1CCC(N1CCN(C2CCC3(CC3C2)C4=CC=CC(=C4)C#N)C(=O)NC5=CC(=C(C=C5)F)Cl)CO

>  <Isomeric SMILES>
CC1CC[C@H](N1CCN([C@@H]2CC[C@@]3(CC3C2)C4=CC=CC(=C4)C#N)C(=O)NC5=CC(=C(C=C5)F)Cl)CO

>  <InChI Std. ID>
InChI=1S/C29H34ClFN4O2/c1-19-5-7-25(18-36)34(19)11-12-35(28(37)33-23-6-8-27(31)26(30)15-23)24-9-10-29(16-22(29)14-24)21-4-2-3-20(13-21)17-32/h2-4,6,8,13,15,19,22,24-25,36H,5,7,9-12,14,16,18H2,1H3,(H,33,37)/t19?,22?,24-,25+,29-/m1/s1

>  <InChI Key>
JSBKWKUNFQUTEC-UCBGLHKLSA-N

