
 CHEMBL193164

 65 69  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL193164

>  <PubChem CID>
11785262

>  <Formula>
C27H30ClFN4O2

>  <Molecular Weight>
497.011000

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

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC2(CC2CC1N(CCN3CCC(C3)O)C(=O)NC4=CC(=C(C=C4)F)Cl)C5=CC=CC(=C5)C#N

>  <Isomeric SMILES>
C1C[C@]2(C[C@H]2C[C@@H]1N(CCN3CC[C@H](C3)O)C(=O)NC4=CC(=C(C=C4)F)Cl)C5=CC=CC(=C5)C#N

>  <InChI Std. ID>
InChI=1S/C27H30ClFN4O2/c28-24-14-21(4-5-25(24)29)31-26(35)33(11-10-32-9-7-23(34)17-32)22-6-8-27(15-20(27)13-22)19-3-1-2-18(12-19)16-30/h1-5,12,14,20,22-23,34H,6-11,13,15,17H2,(H,31,35)/t20-,22-,23-,27+/m1/s1

>  <InChI Key>
KJGRXEJUJKUECU-POHGFMBCSA-N

