
 CHEMBL3128199

 60 64  0  0  0  0  0  0  0  0999 V2000
   -1.3762   -1.6191    2.2159 C   0  0  0  0  0
   -2.0602   -0.4882    2.9542 C   0  0  0  0  0
   -1.9254    0.7237    2.0291 C   0  0  0  0  0
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    0.1880   -4.2281    0.7298 C   0  0  0  0  0
    0.7647   -5.4023    1.2209 C   0  0  0  0  0
    2.0720   -5.4045    1.7177 C   0  0  0  0  0
    2.7982   -4.2132    1.7042 C   0  0  0  0  0
    2.2222   -3.0345    1.2123 C   0  0  0  0  0
    2.5672   -6.6301    2.1997 N   0  0  0  0  0
    3.8192   -6.9023    2.7344 C   0  0  0  0  0
    4.7046   -6.0782    2.9452 O   0  0  0  0  0
    3.9728   -8.3673    3.1481 C   0  0  0  0  0
    5.4676   -8.7821    3.4159 C   0  0  0  0  0
    5.9909   -9.4798    2.1109 C   0  0  0  0  0
    4.7171   -9.8753    1.4808 C   0  0  0  0  0
    3.6214   -9.2846    2.0357 C   0  0  0  0  0
    2.4115   -9.5738    1.4760 N   0  0  0  0  0
    2.6248  -10.4254    0.4897 C   0  0  0  0  0
    4.2903  -10.8651    0.2075 S   0  0  0  0  0
    1.6431  -10.9190   -0.2810 N   0  0  0  0  0
   -3.2729    1.2191    1.4365 C   0  0  0  0  0
   -4.2577    1.6983    2.4837 C   0  0  0  0  0
   -5.2904    0.8498    2.9100 C   0  0  0  0  0
   -6.1698    1.2582    3.9071 C   0  0  0  0  0
   -6.0574    2.5138    4.4906 C   0  0  0  0  0
   -5.0482    3.3762    4.0676 C   0  0  0  0  0
   -4.1511    2.9703    3.0734 C   0  0  0  0  0
   -7.1344    0.4224    4.3158 F   0  0  0  0  0
   -3.0033    2.2902    0.5232 O   0  0  0  0  0
   -0.9673   -2.3572    2.9123 H   0  0  0  0  0
   -2.0964   -2.1243    1.5602 H   0  0  0  0  0
   -1.5271   -0.2909    3.8928 H   0  0  0  0  0
   -3.0850   -0.7641    3.2077 H   0  0  0  0  0
   -1.4425    1.5454    2.5754 H   0  0  0  0  0
   -0.3256    1.0382    0.7528 H   0  0  0  0  0
    0.5149   -0.5995    2.0814 H   0  0  0  0  0
    0.9997   -1.1618   -0.3084 H   0  0  0  0  0
   -0.5337   -1.9879   -0.4651 H   0  0  0  0  0
   -0.8359   -4.2546    0.3644 H   0  0  0  0  0
    0.1710   -6.3132    1.2181 H   0  0  0  0  0
    3.8191   -4.1656    2.0679 H   0  0  0  0  0
    2.8117   -2.1197    1.2184 H   0  0  0  0  0
    1.9577   -7.4374    2.0715 H   0  0  0  0  0
    3.3647   -8.5452    4.0405 H   0  0  0  0  0
    5.4804   -9.5220    4.2281 H   0  0  0  0  0
    6.1185   -7.9571    3.7208 H   0  0  0  0  0
    6.6410  -10.3257    2.3482 H   0  0  0  0  0
    6.5303   -8.7612    1.4856 H   0  0  0  0  0
    0.7582  -10.4278   -0.2492 H   0  0  0  0  0
    1.8923  -11.2785   -1.1942 H   0  0  0  0  0
   -3.7389    0.4222    0.8442 H   0  0  0  0  0
   -5.4142   -0.1399    2.4816 H   0  0  0  0  0
   -6.7572    2.8107    5.2649 H   0  0  0  0  0
   -4.9592    4.3644    4.5084 H   0  0  0  0  0
   -3.3716    3.6562    2.7475 H   0  0  0  0  0
   -2.3422    1.9162   -0.0897 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  9 10  2  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 45  1  0  0  0
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 13 14  1  0  0  0
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 14 16  1  0  0  0
 14 15  2  0  0  0
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 26 27  2  0  0  0
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 27 28  1  0  0  0
 27 56  1  0  0  0
 28 29  2  0  0  0
 28 32  1  0  0  0
 29 30  1  0  0  0
 29 57  1  0  0  0
 30 31  2  0  0  0
 30 58  1  0  0  0
 31 59  1  0  0  0
 33 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3128199

>  <PubChem CID>
76332894

>  <Formula>
C25H27FN4O2S

>  <Molecular Weight>
466.575000

>  <IUPAC Name>
(4R)-2-amino-N-[4-[[(2S,5R)-5-[(R)-(3-fluorophenyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]phenyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC(NC1CC2=CC=C(C=C2)NC(=O)C3CCC4=C3N=C(S4)N)C(C5=CC(=CC=C5)F)O

>  <Isomeric SMILES>
C1C[C@@H](N[C@@H]1CC2=CC=C(C=C2)NC(=O)[C@@H]3CCC4=C3N=C(S4)N)[C@@H](C5=CC(=CC=C5)F)O

>  <InChI Std. ID>
InChI=1S/C25H27FN4O2S/c26-16-3-1-2-15(13-16)23(31)20-10-8-18(28-20)12-14-4-6-17(7-5-14)29-24(32)19-9-11-21-22(19)30-25(27)33-21/h1-7,13,18-20,23,28,31H,8-12H2,(H2,27,30)(H,29,32)/t18-,19+,20+,23+/m0/s1

>  <InChI Key>
ATLWECXBGAOLBY-DZCCDHAISA-N

