
 CHEMBL264740

 72 74  0  0  0  0  0  0  0  0999 V2000
   10.6930    4.7435    3.0291 C   0  0  0  0  0
    9.8565    3.8671    2.1429 C   0  0  0  0  0
    9.5333    4.2942    0.8475 C   0  0  0  0  0
    8.7827    3.4784   -0.0001 C   0  0  0  0  0
    8.3452    2.2317    0.4522 C   0  0  0  0  0
    8.6514    1.7960    1.7435 C   0  0  0  0  0
    9.4172    2.6104    2.5813 C   0  0  0  0  0
    7.4219    1.1965   -0.6497 S   0  0  0  0  0
    6.0447    1.2369   -0.2110 O   0  0  0  0  0
    7.8038    1.5087   -2.0091 O   0  0  0  0  0
    7.9606   -0.3638   -0.3198 N   0  0  0  0  0
    9.1304   -0.9179   -1.0272 C   0  0  0  0  0
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   12.5531   -3.5406    0.3632 O   0  0  0  0  0
   13.0171   -4.7105    1.0403 C   0  0  0  0  0
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   14.5737   -5.2407   -0.9153 C   0  0  0  0  0
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   16.3603   -6.3621    0.4711 C   0  0  0  0  0
   15.2930   -6.8963    1.4220 C   0  0  0  0  0
   13.9411   -7.0529    0.7268 C   0  0  0  0  0
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    6.7860   -4.7457   -1.8368 C   0  0  0  0  0
    5.9796   -5.9367   -1.4070 C   0  0  0  0  0
    4.8222   -5.5020   -0.5090 C   0  0  0  0  0
    3.9577   -6.6857   -0.0976 C   0  0  0  0  0
    2.8850   -6.2365    0.8506 C   0  0  0  0  0
    2.9739   -6.1817    2.0653 O   0  0  0  0  0
    1.7686   -5.8284    0.2199 O   0  0  0  0  0
   10.2865    5.7600    3.0520 H   0  0  0  0  0
   11.7224    4.7767    2.6583 H   0  0  0  0  0
   10.7108    4.3719    4.0587 H   0  0  0  0  0
    9.8670    5.2676    0.4924 H   0  0  0  0  0
    8.5396    3.8222   -1.0030 H   0  0  0  0  0
    8.3123    0.8261    2.0993 H   0  0  0  0  0
    9.6684    2.2585    3.5802 H   0  0  0  0  0
    7.1666   -0.9850   -0.1528 H   0  0  0  0  0
    9.0228   -0.7645   -2.1073 H   0  0  0  0  0
   10.3765   -0.0596    0.5398 H   0  0  0  0  0
   10.6626    0.6447   -1.0583 H   0  0  0  0  0
   11.8003   -1.3952   -1.8067 H   0  0  0  0  0
   12.3684   -1.1775   -0.1204 H   0  0  0  0  0
   12.2316   -5.1073    1.6971 H   0  0  0  0  0
   13.8390   -4.3950    1.6897 H   0  0  0  0  0
   12.6083   -6.0158   -0.6018 H   0  0  0  0  0
   14.2738   -4.2892   -1.3689 H   0  0  0  0  0
   14.6955   -5.9499   -1.7444 H   0  0  0  0  0
   16.6782   -4.7734   -0.9495 H   0  0  0  0  0
   15.8630   -4.2634    0.5214 H   0  0  0  0  0
   16.5787   -7.1209   -0.2905 H   0  0  0  0  0
   17.2914   -6.1878    1.0221 H   0  0  0  0  0
   15.6123   -7.8661    1.8207 H   0  0  0  0  0
   15.1959   -6.2221    2.2809 H   0  0  0  0  0
   14.0224   -7.8526   -0.0208 H   0  0  0  0  0
   13.1895   -7.3830    1.4536 H   0  0  0  0  0
    8.6825   -2.6885    0.2001 H   0  0  0  0  0
    9.7101   -3.6392   -2.4682 H   0  0  0  0  0
    8.2157   -2.7254   -2.6069 H   0  0  0  0  0
    8.5794   -5.2272   -0.8301 H   0  0  0  0  0
    6.2759   -4.0356   -2.4864 H   0  0  0  0  0
    6.6083   -6.6642   -0.8796 H   0  0  0  0  0
    5.5933   -6.4380   -2.3025 H   0  0  0  0  0
    4.2014   -4.7589   -1.0269 H   0  0  0  0  0
    5.2152   -5.0034    0.3869 H   0  0  0  0  0
    4.5521   -7.4571    0.4052 H   0  0  0  0  0
    3.4937   -7.1636   -0.9681 H   0  0  0  0  0
    1.1780   -5.5357    0.9457 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  4  5  2  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
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  6 40  1  0  0  0
  7 41  1  0  0  0
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  8  9  2  0  0  0
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 27 28  2  0  0  0
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 29 30  1  0  0  0
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 30 31  1  0  0  0
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 31 32  1  0  0  0
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 32 34  1  0  0  0
 32 33  2  0  0  0
 34 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL264740

>  <PubChem CID>
44273028

>  <Formula>
C26H38N2O5S

>  <Molecular Weight>
490.659000

>  <IUPAC Name>
(Z)-7-[(1R,2E,5S)-2-(cyclohexylmethoxyimino)-5-[(4-methylphenyl)sulfonylamino]cyclopentyl]hept-5-enoic acid

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC2CCC(=NOCC3CCCCC3)C2CC=CCCCC(=O)O

>  <Isomeric SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2CC/C(=N\OCC3CCCCC3)/[C@@H]2C/C=C\CCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C26H38N2O5S/c1-20-13-15-22(16-14-20)34(31,32)28-25-18-17-24(27-33-19-21-9-5-4-6-10-21)23(25)11-7-2-3-8-12-26(29)30/h2,7,13-16,21,23,25,28H,3-6,8-12,17-19H2,1H3,(H,29,30)/b7-2-,27-24+/t23-,25-/m0/s1

>  <InChI Key>
AXHSWOXZHYTWEB-XKIPHLDXSA-N

