
 CysLT2cpd

 82 85  0  0  0  0  0  0  0  0999 V2000
    5.5260   -1.0831   -4.8659 C   0  0  0  0  0
    5.4289    0.3583   -4.3736 C   0  0  0  0  0
    4.2104    0.5600   -3.4671 C   0  0  0  0  0
    4.2107   -0.4311   -2.3031 C   0  0  0  0  0
    4.3241   -1.8795   -2.7850 C   0  0  0  0  0
    5.5361   -2.0734   -3.7028 C   0  0  0  0  0
    4.4030   -2.7671   -1.6343 N   0  0  0  0  0
    3.5938   -3.8664   -1.4746 C   0  0  0  0  0
    2.7796   -4.2171   -2.3241 O   0  0  0  0  0
    3.7293   -4.6521   -0.2033 C   0  0  0  0  0
    4.3821   -4.1960    0.9620 C   0  0  0  0  0
    4.3624   -5.0123    2.1081 C   0  0  0  0  0
    3.7605   -6.2705    2.0939 C   0  0  0  0  0
    3.1517   -6.7412    0.9338 C   0  0  0  0  0
    3.1224   -5.9274   -0.2036 C   0  0  0  0  0
    2.5628   -8.0995    0.9666 C   0  0  0  0  0
    2.5078   -8.8247    1.9460 O   0  0  0  0  0
    2.1022   -8.4972   -0.2280 O   0  0  0  0  0
    5.0158   -2.9695    0.9344 O   0  0  0  0  0
    5.7303   -2.6182    2.1213 C   0  0  0  0  0
    6.5530   -1.3496    1.9268 C   0  0  0  0  0
    7.3251   -1.0828    3.2202 C   0  0  0  0  0
    8.2050    0.1320    3.1681 C   0  0  0  0  0
    7.6625    1.3964    3.4074 C   0  0  0  0  0
    8.4854    2.5220    3.4348 C   0  0  0  0  0
    9.8586    2.4025    3.2199 C   0  0  0  0  0
   10.4014    1.1429    2.9710 C   0  0  0  0  0
    9.5797    0.0138    2.9327 C   0  0  0  0  0
   10.7592    3.4325    3.2862 O   0  0  0  0  0
   10.2594    4.7262    2.9409 C   0  0  0  0  0
    9.8048    5.4938    4.1853 C   0  0  0  0  0
    8.9467    6.7099    3.8429 C   0  0  0  0  0
    7.5639    6.3418    3.2931 C   0  0  0  0  0
    6.8438    7.5121    2.9028 O   0  0  0  0  0
    7.1852    8.0814    1.7062 C   0  0  0  0  0
    7.6332    7.3955    0.5762 C   0  0  0  0  0
    7.9439    8.0986   -0.5922 C   0  0  0  0  0
    7.7977    9.4840   -0.6391 C   0  0  0  0  0
    7.3301   10.1686    0.4800 C   0  0  0  0  0
    7.0179    9.4664    1.6450 C   0  0  0  0  0
    4.1841    1.9657   -2.9166 C   0  0  0  0  0
    5.1443    2.6565   -2.6207 O   0  0  0  0  0
    2.9301    2.4163   -2.7205 O   0  0  0  0  0
    4.6778   -1.3015   -5.5264 H   0  0  0  0  0
    6.4357   -1.2067   -5.4644 H   0  0  0  0  0
    5.3725    1.0387   -5.2321 H   0  0  0  0  0
    6.3501    0.6164   -3.8350 H   0  0  0  0  0
    3.3080    0.4157   -4.0763 H   0  0  0  0  0
    5.0386   -0.2009   -1.6179 H   0  0  0  0  0
    3.2938   -0.3120   -1.7106 H   0  0  0  0  0
    3.4199   -2.1227   -3.3572 H   0  0  0  0  0
    6.4637   -1.9489   -3.1289 H   0  0  0  0  0
    5.5497   -3.0976   -4.0952 H   0  0  0  0  0
    5.0558   -2.5478   -0.8885 H   0  0  0  0  0
    4.8116   -4.7080    3.0486 H   0  0  0  0  0
    3.7781   -6.8819    2.9950 H   0  0  0  0  0
    2.6269   -6.2840   -1.1060 H   0  0  0  0  0
    1.7669   -9.4040   -0.0686 H   0  0  0  0  0
    6.4265   -3.4236    2.3863 H   0  0  0  0  0
    5.0139   -2.4524    2.9360 H   0  0  0  0  0
    5.8964   -0.5090    1.6709 H   0  0  0  0  0
    7.2366   -1.4711    1.0776 H   0  0  0  0  0
    7.9384   -1.9571    3.4750 H   0  0  0  0  0
    6.6211   -0.9684    4.0559 H   0  0  0  0  0
    6.5991    1.5125    3.6050 H   0  0  0  0  0
    8.0210    3.4720    3.6613 H   0  0  0  0  0
   11.4712    1.0381    2.8093 H   0  0  0  0  0
   10.0268   -0.9591    2.7430 H   0  0  0  0  0
    9.4951    4.6534    2.1601 H   0  0  0  0  0
   11.0928    5.2724    2.4825 H   0  0  0  0  0
   10.6987    5.8249    4.7293 H   0  0  0  0  0
    9.2724    4.8452    4.8894 H   0  0  0  0  0
    9.4849    7.3562    3.1406 H   0  0  0  0  0
    8.8037    7.3130    4.7487 H   0  0  0  0  0
    6.9815    5.8730    4.0955 H   0  0  0  0  0
    7.5930    5.6010    2.4913 H   0  0  0  0  0
    7.7293    6.3158    0.5571 H   0  0  0  0  0
    8.2894    7.5603   -1.4716 H   0  0  0  0  0
    8.0390   10.0269   -1.5493 H   0  0  0  0  0
    7.2068   11.2476    0.4480 H   0  0  0  0  0
    6.6518   10.0024    2.5169 H   0  0  0  0  0
    3.0517    3.3142   -2.3467 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2  3  1  0  0  0
  2 46  1  0  0  0
  2 47  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  3 48  1  0  0  0
  4  5  1  0  0  0
  4 49  1  0  0  0
  4 50  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 51  1  0  0  0
  6 52  1  0  0  0
  6 53  1  0  0  0
  7  8  1  0  0  0
  7 54  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 19  1  0  0  0
 12 13  2  0  0  0
 12 55  1  0  0  0
 13 14  1  0  0  0
 13 56  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 15 57  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 58  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 59  1  0  0  0
 20 60  1  0  0  0
 21 22  1  0  0  0
 21 61  1  0  0  0
 21 62  1  0  0  0
 22 23  1  0  0  0
 22 63  1  0  0  0
 22 64  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 65  1  0  0  0
 25 26  2  0  0  0
 25 66  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 67  1  0  0  0
 28 68  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 69  1  0  0  0
 30 70  1  0  0  0
 31 32  1  0  0  0
 31 71  1  0  0  0
 31 72  1  0  0  0
 32 33  1  0  0  0
 32 73  1  0  0  0
 32 74  1  0  0  0
 33 34  1  0  0  0
 33 75  1  0  0  0
 33 76  1  0  0  0
 34 35  1  0  0  0
 35 36  2  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
 36 77  1  0  0  0
 37 38  2  0  0  0
 37 78  1  0  0  0
 38 39  1  0  0  0
 38 79  1  0  0  0
 39 40  2  0  0  0
 39 80  1  0  0  0
 40 81  1  0  0  0
 41 43  1  0  0  0
 41 42  2  0  0  0
 43 82  1  0  0  0
M  END

>  <Chemical Name>
CysLT2cpd

>  <PubChem CID>
53394034

>  <Formula>
C34H39NO8

>  <Molecular Weight>
589.685000

>  <IUPAC Name>
3-[(3-carboxycyclohexyl)carbamoyl]-4-[3-[4-(4-phenoxybutoxy)phenyl]propoxy]benzoic acid

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CC(CC(C1)NC(=O)C2=C(C=CC(=C2)C(=O)O)OCCCC3=CC=C(C=C3)OCCCCOC4=CC=CC=C4)C(=O)O

>  <Isomeric SMILES>
C1CC(CC(C1)NC(=O)C2=C(C=CC(=C2)C(=O)O)OCCCC3=CC=C(C=C3)OCCCCOC4=CC=CC=C4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C34H39NO8/c36-32(35-27-10-6-9-25(22-27)33(37)38)30-23-26(34(39)40)15-18-31(30)43-21-7-8-24-13-16-29(17-14-24)42-20-5-4-19-41-28-11-2-1-3-12-28/h1-3,11-18,23,25,27H,4-10,19-22H2,(H,35,36)(H,37,38)(H,39,40)

>  <InChI Key>
GKPAULTWHHPIHX-UHFFFAOYSA-N

