
 CHEMBL3128194

 60 64  0  0  0  0  0  0  0  0999 V2000
    0.2640    0.8432   -0.1381 C   0  0  0  0  0
    0.8616    1.4771    1.0997 C   0  0  0  0  0
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    0.5705   -3.8404   -0.2077 C   0  0  0  0  0
    0.3001   -5.1689    0.1312 C   0  0  0  0  0
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   -2.0531   -4.7761   -0.1732 C   0  0  0  0  0
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   -2.3545   -7.7632    0.3716 C   0  0  0  0  0
   -3.4475   -7.3583   -0.0148 O   0  0  0  0  0
   -2.1308   -9.2183    0.7771 C   0  0  0  0  0
   -3.0294  -10.2166   -0.0460 C   0  0  0  0  0
   -4.0381  -10.9016    0.9370 C   0  0  0  0  0
   -3.5971  -10.3696    2.2364 C   0  0  0  0  0
   -2.5828   -9.4633    2.1655 C   0  0  0  0  0
   -2.1276   -8.9645    3.3519 N   0  0  0  0  0
   -2.8571   -9.4915    4.3165 C   0  0  0  0  0
   -4.0769  -10.6291    3.8149 S   0  0  0  0  0
   -2.7040   -9.1768    5.6146 N   0  0  0  0  0
    3.1595    0.3579    1.4891 C   0  0  0  0  0
    3.9008    1.5674    2.0082 C   0  0  0  0  0
    3.8649    1.9332    3.3608 C   0  0  0  0  0
    4.5580    3.0583    3.8127 C   0  0  0  0  0
    5.3045    3.8256    2.9188 C   0  0  0  0  0
    5.3623    3.4672    1.5755 C   0  0  0  0  0
    4.6667    2.3447    1.1225 C   0  0  0  0  0
    3.7375   -0.8104    2.0898 O   0  0  0  0  0
   -0.6321    1.3741   -0.4758 H   0  0  0  0  0
    0.9975    0.8572   -0.9541 H   0  0  0  0  0
    0.0514    1.8101    1.7607 H   0  0  0  0  0
    1.4703    2.3512    0.8527 H   0  0  0  0  0
    1.4478    0.3513    2.8501 H   0  0  0  0  0
    0.7199   -1.5120    1.9622 H   0  0  0  0  0
   -0.9729   -0.5831    0.8968 H   0  0  0  0  0
    0.7484   -1.5058   -1.4929 H   0  0  0  0  0
   -0.9609   -1.1590   -1.5590 H   0  0  0  0  0
    1.6023   -3.4930   -0.2268 H   0  0  0  0  0
    1.1383   -5.8214    0.3647 H   0  0  0  0  0
   -3.0885   -5.0995   -0.1629 H   0  0  0  0  0
   -2.6183   -2.7782   -0.7256 H   0  0  0  0  0
   -0.3627   -7.4924    0.7937 H   0  0  0  0  0
   -1.0788   -9.4987    0.6503 H   0  0  0  0  0
   -2.3904  -10.9861   -0.4969 H   0  0  0  0  0
   -3.5625   -9.7347   -0.8735 H   0  0  0  0  0
   -3.9476  -11.9907    0.8830 H   0  0  0  0  0
   -5.0660  -10.6098    0.7039 H   0  0  0  0  0
   -2.2095   -8.3093    5.7904 H   0  0  0  0  0
   -3.4973   -9.3296    6.2239 H   0  0  0  0  0
    3.3275    0.2642    0.4080 H   0  0  0  0  0
    3.3107    1.3301    4.0766 H   0  0  0  0  0
    4.5259    3.3296    4.8641 H   0  0  0  0  0
    5.8507    4.6965    3.2735 H   0  0  0  0  0
    5.9551    4.0544    0.8796 H   0  0  0  0  0
    4.7337    2.0732    0.0715 H   0  0  0  0  0
    3.1416   -1.5301    1.8076 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  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 25  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 10  2  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 44  1  0  0  0
 12 45  1  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
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 18 19  1  0  0  0
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 19 23  1  0  0  0
 20 21  1  0  0  0
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 22 23  1  0  0  0
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 24 53  1  0  0  0
 25 32  1  0  0  0
 25 26  1  0  0  0
 25 54  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 55  1  0  0  0
 28 29  2  0  0  0
 28 56  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
 32 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3128194

>  <PubChem CID>
76336500

>  <Formula>
C25H28N4O2S

>  <Molecular Weight>
448.585000

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

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

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

>  <InChI Std. ID>
InChI=1S/C25H28N4O2S/c26-25-29-22-19(11-13-21(22)32-25)24(31)28-17-8-6-15(7-9-17)14-18-10-12-20(27-18)23(30)16-4-2-1-3-5-16/h1-9,18-20,23,27,30H,10-14H2,(H2,26,29)(H,28,31)/t18-,19+,20+,23+/m0/s1

>  <InChI Key>
OKIOQHRDFOXEBF-DZCCDHAISA-N

