
 CHEMBL1257214

 59 63  0  0  0  0  0  0  0  0999 V2000
    3.9157   15.2056    2.9137 C   0  0  0  0  0
    2.6829   14.6108    2.3273 C   0  0  0  0  0
    2.5431   13.3437    1.7742 C   0  0  0  0  0
    0.9437   13.1718    1.1689 S   0  0  0  0  0
    0.5479   14.7339    1.7441 C   0  0  0  0  0
    1.5270   15.3840    2.3288 N   0  0  0  0  0
   -0.8306   15.2674    1.5730 C   0  0  0  0  0
    3.5564   12.3373    1.6251 C   0  0  0  0  0
    4.8351   12.6233    1.4608 N   0  0  0  0  0
    5.5240   11.4496    1.2797 N   0  0  0  0  0
    4.6597   10.4680    1.3598 C   0  0  0  0  0
    3.4146   10.9660    1.6356 N   0  0  0  0  0
    2.2276   10.2071    1.9353 C   0  0  0  0  0
    4.9915    8.7872    1.1297 S   0  0  0  0  0
    6.7978    8.8230    0.8968 C   0  0  0  0  0
    7.2965    7.4027    0.6376 C   0  0  0  0  0
    8.8168    7.3384    0.4409 C   0  0  0  0  0
    9.5840    7.8262    1.5886 N   0  0  0  0  0
   11.0273    7.7745    1.3439 C   0  0  0  0  0
   11.5977    8.0277    2.7292 C   0  0  0  0  0
   10.6368    7.2736    3.6623 C   0  0  0  0  0
    9.3633    7.0578    2.8247 C   0  0  0  0  0
   10.3735    8.0404    4.9826 C   0  0  0  0  0
   11.4919    7.6360    5.9522 C   0  0  0  0  0
   11.7488    6.2278    5.5123 C   0  0  0  0  0
   11.2726    6.0135    4.2091 C   0  0  0  0  0
   11.4521    4.7841    3.5918 C   0  0  0  0  0
   12.0958    3.7768    4.3058 C   0  0  0  0  0
   12.5696    3.9869    5.6046 C   0  0  0  0  0
   12.4043    5.2298    6.2176 C   0  0  0  0  0
   12.2711    2.5784    3.7323 F   0  0  0  0  0
    3.6935   16.1634    3.3958 H   0  0  0  0  0
    4.6609   15.3875    2.1332 H   0  0  0  0  0
    4.3472   14.5423    3.6692 H   0  0  0  0  0
   -0.8466   16.3477    1.7484 H   0  0  0  0  0
   -1.5118   14.7968    2.2888 H   0  0  0  0  0
   -1.2057   15.0866    0.5609 H   0  0  0  0  0
    1.6332   10.7369    2.6835 H   0  0  0  0  0
    2.4939    9.2368    2.3603 H   0  0  0  0  0
    1.6628   10.0678    1.0107 H   0  0  0  0  0
    7.2577    9.2427    1.7968 H   0  0  0  0  0
    7.0432    9.4675    0.0461 H   0  0  0  0  0
    6.8243    7.0066   -0.2712 H   0  0  0  0  0
    7.0015    6.7357    1.4575 H   0  0  0  0  0
    9.0721    7.9421   -0.4395 H   0  0  0  0  0
    9.0945    6.3030    0.2038 H   0  0  0  0  0
   11.3454    6.7919    0.9734 H   0  0  0  0  0
   11.3501    8.5414    0.6328 H   0  0  0  0  0
   12.6396    7.6965    2.7980 H   0  0  0  0  0
   11.5768    9.1060    2.9333 H   0  0  0  0  0
    8.4697    7.4321    3.3357 H   0  0  0  0  0
    9.1981    5.9968    2.6050 H   0  0  0  0  0
   10.3162    9.1264    4.8533 H   0  0  0  0  0
    9.4130    7.7219    5.4139 H   0  0  0  0  0
   12.3881    8.2477    5.8065 H   0  0  0  0  0
   11.1597    7.6962    6.9923 H   0  0  0  0  0
   11.1132    4.5907    2.5807 H   0  0  0  0  0
   13.0713    3.1769    6.1248 H   0  0  0  0  0
   12.7803    5.4055    7.2205 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8 12  1  0  0  0
  8  9  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1257214

>  <PubChem CID>
24758945

>  <Formula>
C23H28FN5S2

>  <Molecular Weight>
457.630000

>  <IUPAC Name>
5-[5-[3-(5-fluorospiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,4-dimethyl-1,3-thiazole

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(SC(=N1)C)C2=NN=C(N2C)SCCCN3CCC4(C3)CCC5=C4C=C(C=C5)F

>  <Isomeric SMILES>
CC1=C(SC(=N1)C)C2=NN=C(N2C)SCCCN3CCC4(C3)CCC5=C4C=C(C=C5)F

>  <InChI Std. ID>
InChI=1S/C23H28FN5S2/c1-15-20(31-16(2)25-15)21-26-27-22(28(21)3)30-12-4-10-29-11-9-23(14-29)8-7-17-5-6-18(24)13-19(17)23/h5-6,13H,4,7-12,14H2,1-3H3

>  <InChI Key>
AEUDDHALUDWNEZ-UHFFFAOYSA-N

