
 CHEMBL378019

 78 82  0  0  0  0  0  0  0  0999 V2000
    9.2670   -7.8952   -0.9413 C   0  0  0  0  0
    8.4792   -6.8697   -1.7555 C   0  0  0  0  0
    6.9896   -7.2280   -1.7558 C   0  0  0  0  0
    8.6597   -5.4352   -1.2142 C   0  0  0  0  0
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   10.0221   -3.8038   -3.4601 C   0  0  0  0  0
    9.9580   -2.4424   -2.8841 N   0  0  0  0  0
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    8.2095    2.3526   -6.3388 C   0  0  0  0  0
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    2.2107    2.8299   -3.4482 F   0  0  0  0  0
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    8.3618   -2.5997   -1.4899 H   0  0  0  0  0
   11.1388   -3.3063   -0.4180 H   0  0  0  0  0
    9.6078   -3.5661    0.3812 H   0  0  0  0  0
    8.0828   -1.8570   -3.6940 H   0  0  0  0  0
    9.4358   -1.7290   -4.8009 H   0  0  0  0  0
   10.3673    0.1930   -3.6799 H   0  0  0  0  0
    9.1968    0.1554   -2.3951 H   0  0  0  0  0
    9.4208    0.5913   -6.0379 H   0  0  0  0  0
    7.1930    2.0357   -6.5740 H   0  0  0  0  0
    8.7283    2.4102   -7.3068 H   0  0  0  0  0
    8.0982    4.5308   -6.3993 H   0  0  0  0  0
    7.5922    3.8412   -4.8534 H   0  0  0  0  0
   11.1327    2.0295   -5.3248 H   0  0  0  0  0
   10.9326    3.4126   -3.2306 H   0  0  0  0  0
    9.1688    3.0596   -3.0919 H   0  0  0  0  0
   10.2303    4.3969   -7.7851 H   0  0  0  0  0
   11.7207    6.1200   -8.7096 H   0  0  0  0  0
   13.0968    7.5280   -7.2082 H   0  0  0  0  0
   11.3905    5.5390   -3.8020 H   0  0  0  0  0
    7.3312   -0.1803   -2.2216 H   0  0  0  0  0
    4.4132    1.8426   -3.4479 H   0  0  0  0  0
    4.0194   -0.5035    0.9041 H   0  0  0  0  0
    6.1116   -0.7019   -0.3897 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL378019

>  <PubChem CID>
10239907

>  <Formula>
C31H37F4N5O

>  <Molecular Weight>
571.665000

>  <IUPAC Name>
1-[(1S,4R,5S)-1-(3-cyanophenyl)-4-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[4-(2-methylpropyl)piperazin-1-yl]ethyl]urea

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)CN1CCN(CC1)CCN(C2CCC3(C2C3)C4=CC=CC(=C4)C#N)C(=O)NC5=CC(=C(C=C5)F)C(F)(F)F

>  <Isomeric SMILES>
CC(C)CN1CCN(CC1)CCN([C@@H]2CC[C@]3([C@@H]2C3)C4=CC=CC(=C4)C#N)C(=O)NC5=CC(=C(C=C5)F)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C31H37F4N5O/c1-21(2)20-39-12-10-38(11-13-39)14-15-40(29(41)37-24-6-7-27(32)25(17-24)31(33,34)35)28-8-9-30(18-26(28)30)23-5-3-4-22(16-23)19-36/h3-7,16-17,21,26,28H,8-15,18,20H2,1-2H3,(H,37,41)/t26-,28-,30-/m1/s1

>  <InChI Key>
LMVPVMRVMHDAFR-YQKLYGQBSA-N

