
 CHEMBL229112

 73 76  0  0  0  0  0  0  0  0999 V2000
    1.8308    2.6481   -1.9802 C   0  0  0  0  0
    2.5319    1.3722   -1.4852 C   0  0  0  0  0
    3.5183    0.9673   -2.6005 C   0  0  0  0  0
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    1.6410    3.1624    1.1577 C   0  0  0  0  0
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    1.0956    3.9795    3.4539 C   0  0  0  0  0
    0.9170    5.5181    3.2683 C   0  0  0  0  0
    1.3236    6.3285    4.5285 C   0  0  0  0  0
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    3.3769   -0.9604    0.4733 C   0  0  0  0  0
    4.3113   -2.0263    0.6131 O   0  0  0  0  0
    0.8383    2.7518   -1.5379 H   0  0  0  0  0
    1.6596    2.6256   -3.0627 H   0  0  0  0  0
    2.4228    3.5444   -1.7655 H   0  0  0  0  0
    1.7718    0.5822   -1.4319 H   0  0  0  0  0
    4.3840    1.6381   -2.6290 H   0  0  0  0  0
    3.0382    1.0030   -3.5855 H   0  0  0  0  0
    3.8682   -0.0627   -2.4819 H   0  0  0  0  0
    2.6507    1.4969    1.9228 H   0  0  0  0  0
    1.3758    1.0038    0.8592 H   0  0  0  0  0
    1.1538    3.5769    0.2776 H   0  0  0  0  0
    2.4764    3.8409    1.3697 H   0  0  0  0  0
    2.1838    3.8148    3.4892 H   0  0  0  0  0
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    1.5166    5.8638    2.4176 H   0  0  0  0  0
    2.4094    6.2548    4.6772 H   0  0  0  0  0
    1.1254    7.3947    4.3913 H   0  0  0  0  0
    1.9381    5.7497    7.4599 H   0  0  0  0  0
    0.3954    4.9131    7.8264 H   0  0  0  0  0
    2.3301    4.2117    5.7280 H   0  0  0  0  0
    0.9407    2.4256    4.9971 H   0  0  0  0  0
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   -0.8904    7.8707    4.5843 H   0  0  0  0  0
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   -4.8131    6.9203    5.9526 H   0  0  0  0  0
   -1.5426    4.3110    6.9304 H   0  0  0  0  0
   -0.2994    2.2253    0.2172 H   0  0  0  0  0
   -3.1223    1.4468    2.5557 H   0  0  0  0  0
   -3.2755   -0.3681   -2.0687 H   0  0  0  0  0
   -1.3529    1.0151   -1.3697 H   0  0  0  0  0
    4.7785    0.2355   -0.6392 H   0  0  0  0  0
    4.5679    0.7501    2.3226 H   0  0  0  0  0
    5.5175    1.7209    1.1765 H   0  0  0  0  0
    5.8651    0.0068    1.3935 H   0  0  0  0  0
    2.6959   -1.2281   -0.3405 H   0  0  0  0  0
    2.7915   -0.9174    1.3973 H   0  0  0  0  0
    4.7655   -2.1336   -0.2400 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
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  2  4  1  0  0  0
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 37 73  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL229112

>  <PubChem CID>
44424210

>  <Formula>
C29H36ClFN4O2

>  <Molecular Weight>
527.081000

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

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

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

>  <Isomeric SMILES>
C[C@@H](CO)N(CCN([C@@H]1CC[C@@]2(CC2C1)C3=CC=CC(=C3)C#N)C(=O)NC4=CC(=C(C=C4)F)Cl)C(C)C

>  <InChI Std. ID>
InChI=1S/C29H36ClFN4O2/c1-19(2)34(20(3)18-36)11-12-35(28(37)33-24-7-8-27(31)26(30)15-24)25-9-10-29(16-23(29)14-25)22-6-4-5-21(13-22)17-32/h4-8,13,15,19-20,23,25,36H,9-12,14,16,18H2,1-3H3,(H,33,37)/t20-,23?,25+,29+/m0/s1

>  <InChI Key>
NVOIKGFSSQURNJ-RTHBQKHKSA-N

