
 CHEMBL1258493

 63 67  0  0  0  0  0  0  0  0999 V2000
   15.2756    0.5839    1.9593 C   0  0  0  0  0
   14.9281    0.0818    0.6098 C   0  0  0  0  0
   14.0928    0.6420   -0.3488 C   0  0  0  0  0
   14.1102   -0.2187   -1.4252 O   0  0  0  0  0
   14.9470   -1.2215   -1.0521 C   0  0  0  0  0
   15.4640   -1.1007    0.1444 N   0  0  0  0  0
   13.3390    1.8549   -0.3011 C   0  0  0  0  0
   13.3347    2.6840    0.7242 N   0  0  0  0  0
   12.4979    3.7292    0.4269 N   0  0  0  0  0
   12.0105    3.5204   -0.7742 C   0  0  0  0  0
   12.5102    2.3541   -1.2814 N   0  0  0  0  0
   12.2410    1.7450   -2.5581 C   0  0  0  0  0
   10.8933    4.5452   -1.6045 S   0  0  0  0  0
   10.7157    5.8986   -0.3954 C   0  0  0  0  0
    9.7296    6.9304   -0.9360 C   0  0  0  0  0
    9.4690    8.0690    0.0573 C   0  0  0  0  0
   10.6576    8.8560    0.4042 N   0  0  0  0  0
   11.2291    9.5804   -0.7301 C   0  0  0  0  0
   12.1394   10.6037   -0.0639 C   0  0  0  0  0
   11.4436   10.9736    1.2728 C   0  0  0  0  0
   10.3299    9.8953    1.3982 C   0  0  0  0  0
   12.4927   10.8351    2.4020 C   0  0  0  0  0
   11.9592   11.3332    3.7350 C   0  0  0  0  0
   11.6286   12.8156    3.6509 C   0  0  0  0  0
   10.8472   13.2067    2.4147 C   0  0  0  0  0
   10.8019   12.3705    1.2733 C   0  0  0  0  0
   10.0868   12.8230    0.1475 C   0  0  0  0  0
    9.4491   14.0612    0.1381 C   0  0  0  0  0
    9.5098   14.8836    1.2567 C   0  0  0  0  0
   10.2174   14.4734    2.3878 C   0  0  0  0  0
   10.3066   15.2208    3.5360 O   0  0  0  0  0
   10.1894   16.6298    3.3823 C   0  0  0  0  0
   14.3737    0.8219    2.5317 H   0  0  0  0  0
   15.8924    1.4839    1.8848 H   0  0  0  0  0
   15.8378   -0.1682    2.5209 H   0  0  0  0  0
   15.1057   -2.0141   -1.7701 H   0  0  0  0  0
   11.7109    0.8044   -2.3873 H   0  0  0  0  0
   13.1894    1.5686   -3.0711 H   0  0  0  0  0
   11.6270    2.3937   -3.1842 H   0  0  0  0  0
   11.6974    6.3523   -0.2232 H   0  0  0  0  0
   10.3487    5.4888    0.5516 H   0  0  0  0  0
    8.7662    6.4462   -1.1438 H   0  0  0  0  0
   10.0844    7.3393   -1.8900 H   0  0  0  0  0
    9.0557    7.6304    0.9748 H   0  0  0  0  0
    8.6873    8.7175   -0.3599 H   0  0  0  0  0
   11.8060    8.9236   -1.3892 H   0  0  0  0  0
   10.4586   10.0789   -1.3279 H   0  0  0  0  0
   13.1118   10.1268    0.1220 H   0  0  0  0  0
   12.3336   11.4613   -0.7166 H   0  0  0  0  0
    9.3392   10.3242    1.1957 H   0  0  0  0  0
   10.2872    9.4455    2.3954 H   0  0  0  0  0
   12.8084    9.7895    2.5054 H   0  0  0  0  0
   13.3938   11.4112    2.1470 H   0  0  0  0  0
   11.0674   10.7693    4.0288 H   0  0  0  0  0
   12.7055   11.1717    4.5215 H   0  0  0  0  0
   11.0698   13.0850    4.5553 H   0  0  0  0  0
   12.5615   13.3942    3.6536 H   0  0  0  0  0
    9.9991   12.2067   -0.7427 H   0  0  0  0  0
    8.8939   14.3785   -0.7407 H   0  0  0  0  0
    8.9823   15.8303    1.2244 H   0  0  0  0  0
   10.4410   17.0899    4.3422 H   0  0  0  0  0
    9.1632   16.9199    3.1396 H   0  0  0  0  0
   10.8951   17.0060    2.6346 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
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 10 13  1  0  0  0
 11 12  1  0  0  0
 12 37  1  0  0  0
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 28 29  1  0  0  0
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 32 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1258493

>  <PubChem CID>
24758836

>  <Formula>
C24H31N5O2S

>  <Molecular Weight>
453.605000

>  <IUPAC Name>
5-[5-[3-(8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(OC=N1)C2=NN=C(N2C)SCCCN3CCC4(C3)CCCC5=C4C=CC=C5OC

>  <Isomeric SMILES>
CC1=C(OC=N1)C2=NN=C(N2C)SCCCN3CCC4(C3)CCCC5=C4C=CC=C5OC

>  <InChI Std. ID>
InChI=1S/C24H31N5O2S/c1-17-21(31-16-25-17)22-26-27-23(28(22)2)32-14-6-12-29-13-11-24(15-29)10-5-7-18-19(24)8-4-9-20(18)30-3/h4,8-9,16H,5-7,10-15H2,1-3H3

>  <InChI Key>
AFYFGCAEDGKSJG-UHFFFAOYSA-N

