
 CHEMBL122019

 56 60  0  0  0  0  0  0  0  0999 V2000
    0.6169    1.4587   -0.1139 C   0  0  0  0  0
    1.9511    0.9911   -0.7031 C   0  0  0  0  0
    2.6054   -0.0630    0.0881 N   0  0  0  0  0
    1.7053   -1.2163    0.2176 C   0  0  0  0  0
    0.3592   -0.8724    0.8572 C   0  0  0  0  0
   -0.3374    0.2836    0.1278 C   0  0  0  0  0
   -1.6042    0.7188    0.8609 C   0  0  0  0  0
   -2.6426    0.4468   -0.0812 N   0  0  0  0  0
   -2.1581   -0.1102   -1.2282 C   0  0  0  0  0
   -2.8138   -0.4878   -2.1850 O   0  0  0  0  0
   -0.7979   -0.1971   -1.1572 O   0  0  0  0  0
   -4.0490    0.5715    0.2381 C   0  0  0  0  0
   -4.5965   -0.6692    0.8928 C   0  0  0  0  0
   -4.5826   -0.8080    2.2849 C   0  0  0  0  0
   -5.0614   -1.9560    2.9051 C   0  0  0  0  0
   -5.5632   -2.9834    2.1188 C   0  0  0  0  0
   -5.5859   -2.8807    0.7318 C   0  0  0  0  0
   -5.0975   -1.7264    0.1167 C   0  0  0  0  0
   -6.0284   -4.0945    2.7046 F   0  0  0  0  0
   -4.0886    0.1787    3.0464 F   0  0  0  0  0
    3.1276    0.4557    1.3664 C   0  0  0  0  0
    4.0569   -0.5182    2.1136 C   0  0  0  0  0
    4.6164    0.1039    3.3592 C   0  0  0  0  0
    5.8122    0.7867    3.4655 C   0  0  0  0  0
    5.9530    1.2134    4.7577 N   0  0  0  0  0
    4.8674    0.8254    5.5083 C   0  0  0  0  0
    4.0122    0.1207    4.6579 C   0  0  0  0  0
    2.8127   -0.3949    5.1877 C   0  0  0  0  0
    2.5260   -0.1818    6.5359 C   0  0  0  0  0
    3.3892    0.5235    7.3643 C   0  0  0  0  0
    4.5848    1.0441    6.8634 C   0  0  0  0  0
    1.3856   -0.6695    7.0439 F   0  0  0  0  0
    0.1650    2.1733   -0.8136 H   0  0  0  0  0
    0.7974    1.9984    0.8235 H   0  0  0  0  0
    1.7880    0.6159   -1.7220 H   0  0  0  0  0
    2.6243    1.8498   -0.8185 H   0  0  0  0  0
    2.1834   -2.0273    0.7769 H   0  0  0  0  0
    1.5316   -1.6349   -0.7827 H   0  0  0  0  0
   -0.2733   -1.7687    0.8279 H   0  0  0  0  0
    0.5080   -0.6192    1.9137 H   0  0  0  0  0
   -1.6183    1.7856    1.1057 H   0  0  0  0  0
   -1.7764    0.1488    1.7784 H   0  0  0  0  0
   -4.6035    0.7626   -0.6889 H   0  0  0  0  0
   -4.1900    1.4519    0.8757 H   0  0  0  0  0
   -5.0410   -2.0501    3.9841 H   0  0  0  0  0
   -5.9777   -3.7007    0.1372 H   0  0  0  0  0
   -5.1018   -1.6561   -0.9706 H   0  0  0  0  0
    2.3166    0.7690    2.0346 H   0  0  0  0  0
    3.7112    1.3626    1.1561 H   0  0  0  0  0
    4.8808   -0.8229    1.4561 H   0  0  0  0  0
    3.5210   -1.4322    2.3924 H   0  0  0  0  0
    6.5724    1.0065    2.7270 H   0  0  0  0  0
    6.7384    1.7403    5.1144 H   0  0  0  0  0
    2.1165   -0.9529    4.5720 H   0  0  0  0  0
    3.1258    0.6653    8.4083 H   0  0  0  0  0
    5.2649    1.5950    7.5050 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 12 44  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 20  1  0  0  0
 15 16  2  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 46  1  0  0  0
 18 47  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 21 49  1  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 22 51  1  0  0  0
 23 27  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 28 54  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 55  1  0  0  0
 31 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL122019

>  <PubChem CID>
10321179

>  <Formula>
C24H24F3N3O2

>  <Molecular Weight>
443.470000

>  <IUPAC Name>
3-[(2,4-difluorophenyl)methyl]-8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCC12CN(C(=O)O2)CC3=C(C=C(C=C3)F)F)CCC4=CNC5=C4C=C(C=C5)F

>  <Isomeric SMILES>
C1CN(CCC12CN(C(=O)O2)CC3=C(C=C(C=C3)F)F)CCC4=CNC5=C4C=C(C=C5)F

>  <InChI Std. ID>
InChI=1S/C24H24F3N3O2/c25-18-3-4-22-20(11-18)16(13-28-22)5-8-29-9-6-24(7-10-29)15-30(23(31)32-24)14-17-1-2-19(26)12-21(17)27/h1-4,11-13,28H,5-10,14-15H2

>  <InChI Key>
DPDRJMPETZAXAF-UHFFFAOYSA-N

