
 CHEMBL3920035

 48 52  0  0  0  0  0  0  0  0999 V2000
    0.7375    1.6323   -0.8507 C   0  0  0  0  0
   -0.7741    1.5584   -0.6937 C   0  0  0  0  0
   -1.2401    0.1717   -0.6132 N   0  0  0  0  0
   -0.5653   -0.6477    0.3994 C   0  0  0  0  0
    0.9548   -0.6395    0.2169 C   0  0  0  0  0
    1.4239    0.8135    0.2277 C   0  0  0  0  0
    2.7688    0.8741    0.0349 F   0  0  0  0  0
    1.1854    1.3853    1.4379 F   0  0  0  0  0
    1.5987   -1.3731    1.2782 O   0  0  0  0  0
    1.6566   -2.7311    1.0391 C   0  0  0  0  0
    0.9013   -3.2534    0.0500 N   0  0  0  0  0
    0.9705   -4.5723   -0.1725 C   0  0  0  0  0
    0.2068   -5.1262   -1.1925 C   0  0  0  0  0
    0.2562   -6.4911   -1.4828 C   0  0  0  0  0
    1.0833   -7.3273   -0.7412 C   0  0  0  0  0
    1.8515   -6.7969    0.2957 C   0  0  0  0  0
    1.8006   -5.4240    0.5877 C   0  0  0  0  0
    2.5538   -4.8494    1.6219 C   0  0  0  0  0
    2.4773   -3.4807    1.8570 C   0  0  0  0  0
   -2.2521   -0.2492   -1.4838 C   0  0  0  0  0
   -2.6822    0.4775   -2.3797 O   0  0  0  0  0
   -2.8392   -1.6105   -1.3835 C   0  0  0  0  0
   -3.0899   -2.3438   -2.5624 C   0  0  0  0  0
   -2.9365   -2.1375   -3.9561 C   0  0  0  0  0
   -3.3306   -3.1859   -4.6854 N   0  0  0  0  0
   -3.7622   -4.0609   -3.7619 N   0  0  0  0  0
   -3.6377   -3.6208   -2.4703 C   0  0  0  0  0
   -3.9654   -4.2251   -1.2543 C   0  0  0  0  0
   -3.7708   -3.4655   -0.0973 C   0  0  0  0  0
   -3.2473   -2.1708   -0.1600 C   0  0  0  0  0
    1.0365    1.2581   -1.8386 H   0  0  0  0  0
    1.0663    2.6766   -0.7932 H   0  0  0  0  0
   -1.2509    2.0927   -1.5226 H   0  0  0  0  0
   -1.0867    2.0559    0.2316 H   0  0  0  0  0
   -0.8374   -0.2463    1.3830 H   0  0  0  0  0
   -0.9219   -1.6718    0.3844 H   0  0  0  0  0
    1.2433   -1.0496   -0.7626 H   0  0  0  0  0
   -0.4387   -4.4767   -1.7793 H   0  0  0  0  0
   -0.3459   -6.8935   -2.2938 H   0  0  0  0  0
    1.1332   -8.3893   -0.9697 H   0  0  0  0  0
    2.4952   -7.4583    0.8695 H   0  0  0  0  0
    3.2042   -5.4624    2.2400 H   0  0  0  0  0
    3.0527   -3.0123    2.6470 H   0  0  0  0  0
   -2.5591   -1.2557   -4.4631 H   0  0  0  0  0
   -4.1431   -4.9436   -4.0816 H   0  0  0  0  0
   -4.3796   -5.2259   -1.2032 H   0  0  0  0  0
   -4.0394   -3.8890    0.8712 H   0  0  0  0  0
   -3.1544   -1.6008    0.7608 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  5 37  1  0  0  0
  6  8  1  0  0  0
  6  7  1  0  0  0
  9 10  1  0  0  0
 10 19  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 14 15  2  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 16 17  2  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 42  1  0  0  0
 19 43  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 30  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 27  1  0  0  0
 24 25  2  0  0  0
 24 44  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 45  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 28 46  1  0  0  0
 29 30  2  0  0  0
 29 47  1  0  0  0
 30 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3920035

>  <PubChem CID>
90298326

>  <Formula>
C22H18F2N4O2

>  <Molecular Weight>
408.409000

>  <IUPAC Name>
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-indazol-4-yl)methanone

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CC(C1(F)F)OC2=NC3=CC=CC=C3C=C2)C(=O)C4=C5C=NNC5=CC=C4

>  <Isomeric SMILES>
C1CN(C[C@@H](C1(F)F)OC2=NC3=CC=CC=C3C=C2)C(=O)C4=C5C=NNC5=CC=C4

>  <InChI Std. ID>
InChI=1S/C22H18F2N4O2/c23-22(24)10-11-28(21(29)15-5-3-7-18-16(15)12-25-27-18)13-19(22)30-20-9-8-14-4-1-2-6-17(14)26-20/h1-9,12,19H,10-11,13H2,(H,25,27)/t19-/m0/s1

>  <InChI Key>
AFBBJXGWDCXMJK-IBGZPJMESA-N

