
 CHEMBL334267

 78 80  0  0  0  0  0  0  0  0999 V2000
    4.3237   -2.4714    2.0814 C   0  0  0  0  0
    4.6431   -2.1496    0.7328 O   0  0  0  0  0
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    7.3782    3.3212   -1.1098 C   0  0  0  0  0
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   13.5353   12.1366   -0.4875 N   0  0  0  0  0
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   15.6100   11.2028    7.4561 C   0  0  0  0  0
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    3.9533   -3.5009    2.0995 H   0  0  0  0  0
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    5.2113   -2.4280    2.7203 H   0  0  0  0  0
    4.4972   -1.1532   -1.5888 H   0  0  0  0  0
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    6.0827    2.0817    1.8133 H   0  0  0  0  0
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    7.5488    2.7046   -2.0013 H   0  0  0  0  0
    8.0351    2.9277   -0.3235 H   0  0  0  0  0
    7.5981    5.3794   -0.5055 H   0  0  0  0  0
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   11.3611    8.3907   -1.5429 H   0  0  0  0  0
   10.8860    8.4896   -3.2228 H   0  0  0  0  0
   13.0791    7.7309   -3.9856 H   0  0  0  0  0
   13.6564    7.4365   -2.3657 H   0  0  0  0  0
   14.3905    9.5699    1.5407 H   0  0  0  0  0
   14.1503    8.3165   -0.5464 H   0  0  0  0  0
   14.3754   13.2707    1.6613 H   0  0  0  0  0
   14.7873   11.7985    2.5430 H   0  0  0  0  0
   12.2086   15.1274    3.7469 H   0  0  0  0  0
   13.0895   16.2435    5.7709 H   0  0  0  0  0
   14.4132   14.9837    7.4109 H   0  0  0  0  0
   13.8987   11.4171    5.0251 H   0  0  0  0  0
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   11.8304   14.3168   -5.6852 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL334267

>  <PubChem CID>
14977943

>  <Formula>
C32H36N2O7S

>  <Molecular Weight>
592.707000

>  <IUPAC Name>
(E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[[3-(oxaloamino)phenyl]sulfanylmethyl]pyridin-2-yl]prop-2-enoic acid

>  <XlogP>
6.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
COC1=CC=C(C=C1)CCCCCCCCOC2=C(N=C(C=C2)CSC3=CC=CC(=C3)NC(=O)C(=O)O)C=CC(=O)O

>  <Isomeric SMILES>
COC1=CC=C(C=C1)CCCCCCCCOC2=C(N=C(C=C2)CSC3=CC=CC(=C3)NC(=O)C(=O)O)/C=C/C(=O)O

>  <InChI Std. ID>
InChI=1S/C32H36N2O7S/c1-40-26-15-12-23(13-16-26)9-6-4-2-3-5-7-20-41-29-18-14-25(33-28(29)17-19-30(35)36)22-42-27-11-8-10-24(21-27)34-31(37)32(38)39/h8,10-19,21H,2-7,9,20,22H2,1H3,(H,34,37)(H,35,36)(H,38,39)/b19-17+

>  <InChI Key>
DNCMVHMLYHMBEJ-HTXNQAPBSA-N

