
 CHEMBL585664

 64 68  0  0  0  0  0  0  0  0999 V2000
    0.9413    2.0085   -0.8753 C   0  0  0  0  0
    1.6978    0.7375   -0.5361 C   0  0  0  0  0
    2.7145    0.5004   -1.5104 O   0  0  0  0  0
    3.8675    1.1970   -1.1316 N   0  0  0  0  0
    4.8156    1.1674   -2.0293 C   0  0  0  0  0
    4.7092    0.5247   -3.3706 C   0  0  0  0  0
    5.6961   -0.3790   -3.7844 C   0  0  0  0  0
    5.5780   -0.9959   -5.0258 C   0  0  0  0  0
    4.4921   -0.7259   -5.8502 C   0  0  0  0  0
    3.5101    0.1745   -5.4507 C   0  0  0  0  0
    3.6205    0.8068   -4.2091 C   0  0  0  0  0
    4.3812   -1.3340   -7.0388 F   0  0  0  0  0
    6.5212   -1.8645   -5.4168 F   0  0  0  0  0
    6.1175    1.8091   -1.6693 C   0  0  0  0  0
    6.8232    2.3873   -2.6723 N   0  0  0  0  0
    7.9779    3.0029   -2.3201 C   0  0  0  0  0
    8.4885    3.0296   -1.0251 C   0  0  0  0  0
    7.7436    2.3941   -0.0261 C   0  0  0  0  0
    6.5333    1.7908   -0.3442 C   0  0  0  0  0
    9.7850    3.7301   -0.7020 C   0  0  0  0  0
    9.6639    5.1889   -0.5403 N   0  0  0  0  0
    8.7569    5.6203    0.5325 C   0  0  0  0  0
    9.2499    5.2626    1.9340 C   0  0  0  0  0
   10.6709    5.7911    2.1929 C   0  0  0  0  0
   11.6170    5.5002    1.0182 C   0  0  0  0  0
   10.9765    5.8257   -0.3360 C   0  0  0  0  0
   11.1875    5.2801    3.5076 C   0  0  0  0  0
   11.7069    4.0959    3.8511 C   0  0  0  0  0
   12.1325    3.8649    5.2618 C   0  0  0  0  0
   12.5630    2.7587    5.5756 O   0  0  0  0  0
   11.9952    4.9508    6.1345 N   0  0  0  0  0
   11.4630    6.1674    5.7309 C   0  0  0  0  0
   11.0641    6.3377    4.4677 C   0  0  0  0  0
   10.4900    7.5171    3.7772 C   0  0  0  0  0
   10.6129    7.2317    2.3691 O   0  0  0  0  0
   12.3686    4.7771    7.5287 C   0  0  0  0  0
    0.1496    2.1973   -0.1445 H   0  0  0  0  0
    0.4915    1.9332   -1.8712 H   0  0  0  0  0
    1.6138    2.8725   -0.8948 H   0  0  0  0  0
    1.0137   -0.1169   -0.5574 H   0  0  0  0  0
    2.1289    0.7912    0.4704 H   0  0  0  0  0
    6.5501   -0.6141   -3.1576 H   0  0  0  0  0
    2.6659    0.3763   -6.1026 H   0  0  0  0  0
    2.8555    1.5131   -3.8928 H   0  0  0  0  0
    8.5024    3.4924   -3.1371 H   0  0  0  0  0
    8.0886    2.3798    1.0042 H   0  0  0  0  0
    5.9341    1.3132    0.4235 H   0  0  0  0  0
   10.4807    3.5184   -1.5256 H   0  0  0  0  0
   10.2293    3.2536    0.1804 H   0  0  0  0  0
    7.7493    5.2186    0.3793 H   0  0  0  0  0
    8.6284    6.7090    0.4641 H   0  0  0  0  0
    8.5416    5.6862    2.6580 H   0  0  0  0  0
    9.2206    4.1753    2.0695 H   0  0  0  0  0
   12.5309    6.1009    1.1159 H   0  0  0  0  0
   11.9314    4.4501    1.0197 H   0  0  0  0  0
   10.8597    6.9134   -0.4303 H   0  0  0  0  0
   11.6612    5.5392   -1.1442 H   0  0  0  0  0
   11.8255    3.2655    3.1676 H   0  0  0  0  0
   11.3857    6.9529    6.4756 H   0  0  0  0  0
    9.4287    7.6469    4.0124 H   0  0  0  0  0
   11.0310    8.4421    3.9939 H   0  0  0  0  0
   12.9011    5.6642    7.8836 H   0  0  0  0  0
   13.0145    3.9053    7.6632 H   0  0  0  0  0
   11.4574    4.6338    8.1167 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  5 14  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 43  1  0  0  0
 11 44  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 46  1  0  0  0
 19 47  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 20 49  1  0  0  0
 21 26  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 22 51  1  0  0  0
 23 24  1  0  0  0
 23 52  1  0  0  0
 23 53  1  0  0  0
 24 25  1  0  0  0
 24 35  1  0  0  0
 24 27  1  0  0  0
 25 26  1  0  0  0
 25 54  1  0  0  0
 25 55  1  0  0  0
 26 56  1  0  0  0
 26 57  1  0  0  0
 27 33  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 28 58  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 31 36  1  0  0  0
 32 33  2  0  0  0
 32 59  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 60  1  0  0  0
 34 61  1  0  0  0
 36 62  1  0  0  0
 36 63  1  0  0  0
 36 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL585664

>  <PubChem CID>
45487653

>  <Formula>
C27H28F2N4O3

>  <Molecular Weight>
494.543000

>  <IUPAC Name>
1'-[[6-[(Z)-C-(3,4-difluorophenyl)-N-ethoxycarbonimidoyl]pyridin-3-yl]methyl]-5-methylspiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-6-one

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCON=C(C1=CC(=C(C=C1)F)F)C2=NC=C(C=C2)CN3CCC4(CC3)C5=CC(=O)N(C=C5CO4)C

>  <Isomeric SMILES>
CCO/N=C(/C1=CC(=C(C=C1)F)F)\C2=NC=C(C=C2)CN3CCC4(CC3)C5=CC(=O)N(C=C5CO4)C

>  <InChI Std. ID>
InChI=1S/C27H28F2N4O3/c1-3-36-31-26(19-5-6-22(28)23(29)12-19)24-7-4-18(14-30-24)15-33-10-8-27(9-11-33)21-13-25(34)32(2)16-20(21)17-35-27/h4-7,12-14,16H,3,8-11,15,17H2,1-2H3/b31-26-

>  <InChI Key>
FPPIDMVDDSIXTQ-ZXPTYKNPSA-N

