
 SB 235375

 57 60  0  0  0  0  0  0  0  0999 V2000
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    5.3348    5.4835    0.0149 C   0  0  0  0  0
    5.3643    4.4752    1.1791 C   0  0  0  0  0
    4.4913    4.9126    2.3471 C   0  0  0  0  0
    3.0879    4.9000    2.2703 C   0  0  0  0  0
    2.3084    5.3028    3.3571 C   0  0  0  0  0
    2.9181    5.7436    4.5287 C   0  0  0  0  0
    4.3077    5.7801    4.6160 C   0  0  0  0  0
    5.0893    5.3634    3.5357 C   0  0  0  0  0
    4.9607    3.1439    0.7212 N   0  0  0  0  0
    5.7102    2.1751    0.1043 C   0  0  0  0  0
    5.1737    1.1842   -0.3828 O   0  0  0  0  0
    7.1767    2.3034    0.0505 C   0  0  0  0  0
    7.7809    2.4890   -1.1980 C   0  0  0  0  0
    9.1660    2.6482   -1.2327 C   0  0  0  0  0
    9.9236    2.5335   -0.1097 N   0  0  0  0  0
    9.3414    2.2685    1.0703 C   0  0  0  0  0
   10.1576    2.1092    2.1814 C   0  0  0  0  0
    9.6392    1.8145    3.4445 C   0  0  0  0  0
    8.2693    1.6754    3.6077 C   0  0  0  0  0
    7.4297    1.8334    2.5074 C   0  0  0  0  0
    7.9511    2.1392    1.2223 C   0  0  0  0  0
    9.9463    2.9277   -2.4562 C   0  0  0  0  0
   11.1487    2.2395   -2.7043 C   0  0  0  0  0
   11.8955    2.4731   -3.8619 C   0  0  0  0  0
   11.4567    3.4071   -4.7953 C   0  0  0  0  0
   10.2784    4.1128   -4.5670 C   0  0  0  0  0
    9.5345    3.8797   -3.4060 C   0  0  0  0  0
    6.9980    2.5084   -2.3264 O   0  0  0  0  0
    7.2111    1.3354   -3.1207 C   0  0  0  0  0
    5.9213    0.7079   -3.6129 C   0  0  0  0  0
    5.6303   -0.4773   -3.5544 O   0  0  0  0  0
    5.1154    1.5693   -4.2682 O   0  0  0  0  0
    6.0155    7.4664   -0.5107 H   0  0  0  0  0
    7.0116    6.6723    0.7190 H   0  0  0  0  0
    5.4249    7.3423    1.1498 H   0  0  0  0  0
    5.8722    5.0649   -0.8447 H   0  0  0  0  0
    4.3062    5.6598   -0.3227 H   0  0  0  0  0
    6.3990    4.4015    1.5276 H   0  0  0  0  0
    2.5844    4.5755    1.3628 H   0  0  0  0  0
    1.2238    5.2743    3.2877 H   0  0  0  0  0
    2.3106    6.0614    5.3720 H   0  0  0  0  0
    4.7839    6.1341    5.5269 H   0  0  0  0  0
    6.1729    5.4024    3.6277 H   0  0  0  0  0
    3.9702    2.9465    0.6695 H   0  0  0  0  0
   11.2344    2.2074    2.0593 H   0  0  0  0  0
   10.3096    1.6863    4.2903 H   0  0  0  0  0
    7.8531    1.4355    4.5833 H   0  0  0  0  0
    6.3586    1.7037    2.6566 H   0  0  0  0  0
   11.5107    1.5069   -1.9839 H   0  0  0  0  0
   12.8197    1.9263   -4.0293 H   0  0  0  0  0
   12.0367    3.5898   -5.6961 H   0  0  0  0  0
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    8.6221    4.4524   -3.2499 H   0  0  0  0  0
    7.7626    0.5537   -2.5811 H   0  0  0  0  0
    7.7901    1.6086   -4.0099 H   0  0  0  0  0
    4.3585    1.0072   -4.5358 H   0  0  0  0  0
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  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3 10  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
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  6 41  1  0  0  0
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M  END

>  <Chemical Name>
SB 235375

>  <PubChem CID>
9846078

>  <Formula>
C27H24N2O4

>  <Molecular Weight>
440.499000

>  <IUPAC Name>
2-[2-phenyl-4-[[(1S)-1-phenylpropyl]carbamoyl]quinolin-3-yl]oxyacetic acid

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC(C1=CC=CC=C1)NC(=O)C2=C(C(=NC3=CC=CC=C32)C4=CC=CC=C4)OCC(=O)O

>  <Isomeric SMILES>
CC[C@@H](C1=CC=CC=C1)NC(=O)C2=C(C(=NC3=CC=CC=C32)C4=CC=CC=C4)OCC(=O)O

>  <InChI Std. ID>
InChI=1S/C27H24N2O4/c1-2-21(18-11-5-3-6-12-18)29-27(32)24-20-15-9-10-16-22(20)28-25(19-13-7-4-8-14-19)26(24)33-17-23(30)31/h3-16,21H,2,17H2,1H3,(H,29,32)(H,30,31)/t21-/m0/s1

>  <InChI Key>
RJIWGNBRTQFKBW-NRFANRHFSA-N

