
 CHEMBL14600

 52 54  0  0  0  0  0  0  0  0999 V2000
   -1.2554   -0.3798   -0.1741 C   0  0  0  0  0
   -1.5062    0.9522    0.5159 C   0  0  0  0  0
   -0.1203    1.5109    0.7121 C   0  0  0  0  0
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    0.7971    0.4785    0.5404 N   0  0  0  0  0
    0.1314   -0.7883    0.3107 C   0  0  0  0  0
    0.8250   -1.6794   -0.6825 C   0  0  0  0  0
    1.6502   -1.3071   -1.6802 C   0  0  0  0  0
    2.3199   -2.2110   -2.6863 C   0  0  0  0  0
    3.8501   -2.0233   -2.7939 C   0  0  0  0  0
    4.6337   -2.3783   -1.5474 C   0  0  0  0  0
    4.9781   -1.3926   -0.6138 C   0  0  0  0  0
    5.6673   -1.7294    0.5528 C   0  0  0  0  0
    6.0319   -3.0528    0.7905 C   0  0  0  0  0
    5.7144   -4.0392   -0.1408 C   0  0  0  0  0
    5.0209   -3.7041   -1.3046 C   0  0  0  0  0
    1.9966   -3.5778   -2.4413 O   0  0  0  0  0
    2.1663    0.5966    1.0222 C   0  0  0  0  0
    2.3123    0.7638    2.5384 C   0  0  0  0  0
    1.7801   -0.4306    3.3303 C   0  0  0  0  0
    2.0788   -0.2861    4.8192 C   0  0  0  0  0
    1.4034   -1.7194    5.7082 S   0  0  0  0  0
    1.7956   -1.2296    7.3257 C   0  0  0  0  0
    0.9946   -0.4391    8.0485 N   0  0  0  0  0
    1.7225   -0.3530    9.1722 N   0  0  0  0  0
    2.8935   -1.0041    9.1660 N   0  0  0  0  0
    2.9487   -1.5784    7.9710 N   0  0  0  0  0
   -2.0210   -1.1238    0.0698 H   0  0  0  0  0
   -1.2736   -0.2306   -1.2616 H   0  0  0  0  0
   -1.9686    0.8118    1.4979 H   0  0  0  0  0
   -2.1159    1.6193   -0.0975 H   0  0  0  0  0
    0.0546   -1.3082    1.2706 H   0  0  0  0  0
    0.5862   -2.7354   -0.5667 H   0  0  0  0  0
    1.8515   -0.2462   -1.8221 H   0  0  0  0  0
    1.8921   -1.9689   -3.6666 H   0  0  0  0  0
    4.0764   -0.9872   -3.0780 H   0  0  0  0  0
    4.2267   -2.6492   -3.6140 H   0  0  0  0  0
    4.7071   -0.3536   -0.7870 H   0  0  0  0  0
    5.9228   -0.9586    1.2753 H   0  0  0  0  0
    6.5703   -3.3150    1.6977 H   0  0  0  0  0
    6.0091   -5.0701    0.0380 H   0  0  0  0  0
    4.7836   -4.4859   -2.0240 H   0  0  0  0  0
    2.3720   -3.7944   -1.5696 H   0  0  0  0  0
    2.5971    1.4817    0.5386 H   0  0  0  0  0
    2.7399   -0.2706    0.6921 H   0  0  0  0  0
    1.8048    1.6767    2.8708 H   0  0  0  0  0
    3.3782    0.8989    2.7619 H   0  0  0  0  0
    2.2287   -1.3529    2.9405 H   0  0  0  0  0
    0.6956   -0.4974    3.1922 H   0  0  0  0  0
    1.6231    0.6319    5.2061 H   0  0  0  0  0
    3.1594   -0.2326    4.9889 H   0  0  0  0  0
    1.4114    0.1790    9.9801 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 18  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 17  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
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 15 16  2  0  0  0
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 19 20  1  0  0  0
 19 46  1  0  0  0
 19 47  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 20 49  1  0  0  0
 21 22  1  0  0  0
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 26 27  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL14600

>  <PubChem CID>
44269468

>  <Formula>
C19H25N5O2S

>  <Molecular Weight>
387.502000

>  <IUPAC Name>
(5R)-5-[(E)-3-hydroxy-4-phenylbut-1-enyl]-1-[4-(2H-tetrazol-5-ylsulfanyl)butyl]pyrrolidin-2-one

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC(=O)N(C1C=CC(CC2=CC=CC=C2)O)CCCCSC3=NNN=N3

>  <Isomeric SMILES>
C1CC(=O)N([C@H]1/C=C/C(CC2=CC=CC=C2)O)CCCCSC3=NNN=N3

>  <InChI Std. ID>
InChI=1S/C19H25N5O2S/c25-17(14-15-6-2-1-3-7-15)10-8-16-9-11-18(26)24(16)12-4-5-13-27-19-20-22-23-21-19/h1-3,6-8,10,16-17,25H,4-5,9,11-14H2,(H,20,21,22,23)/b10-8+/t16-,17?/m0/s1

>  <InChI Key>
CSYHDBJGSZIDDS-FNPGKKEOSA-N

