
 CHEMBL229769

 72 75  0  0  0  0  0  0  0  0999 V2000
    5.2115    6.6753    5.5807 C   0  0  0  0  0
    5.5552    5.9021    4.2951 C   0  0  0  0  0
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    4.2786    3.3855    4.3655 H   0  0  0  0  0
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    1.0388    0.9034    6.1555 H   0  0  0  0  0
    1.5405   -0.5152    2.7065 H   0  0  0  0  0
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    0.3480   -1.2163    6.8141 H   0  0  0  0  0
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    5.0291    3.7757    0.6789 H   0  0  0  0  0
    5.1808    3.1445    2.3121 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL229769

>  <PubChem CID>
44424194

>  <Formula>
C29H36F2N4O

>  <Molecular Weight>
494.631000

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

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
1

>  <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)F)C(C)C

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

>  <InChI Std. ID>
InChI=1S/C29H36F2N4O/c1-19(2)34(20(3)4)12-13-35(28(36)33-24-8-9-26(30)27(31)16-24)25-10-11-29(17-23(29)15-25)22-7-5-6-21(14-22)18-32/h5-9,14,16,19-20,23,25H,10-13,15,17H2,1-4H3,(H,33,36)/t23?,25-,29-/m1/s1

>  <InChI Key>
AKSIVAKZLBJZFF-NXRLCEILSA-N

