
 CHEMBL309847

 65 67  0  0  0  0  0  0  0  0999 V2000
    6.3209    2.6824   -8.4236 C   0  0  0  0  0
    7.4552    3.5970   -7.9149 C   0  0  0  0  0
    8.7920    2.8591   -8.1551 C   0  0  0  0  0
    7.4925    4.8800   -8.7756 C   0  0  0  0  0
    7.1927    3.9423   -6.4361 C   0  0  0  0  0
    7.9884    3.4417   -5.3894 C   0  0  0  0  0
    7.7095    3.7449   -4.0505 C   0  0  0  0  0
    6.6128    4.5456   -3.7341 C   0  0  0  0  0
    5.8009    5.0492   -4.7469 C   0  0  0  0  0
    6.0949    4.7536   -6.0823 C   0  0  0  0  0
    6.2322    4.8656   -2.0325 S   0  0  0  0  0
    5.1237    4.0033   -1.6881 O   0  0  0  0  0
    7.4661    4.8622   -1.2764 O   0  0  0  0  0
    5.6175    6.4251   -2.0157 N   0  0  0  0  0
    6.4932    7.5924   -1.9506 C   0  0  0  0  0
    6.5975    8.3167   -3.3105 C   0  0  0  0  0
    5.2116    8.7015   -3.8663 C   0  0  0  0  0
    4.7600    9.8327   -2.9357 C   0  0  0  0  0
    5.9322    9.9476   -1.9462 C   0  0  0  0  0
    7.1268    9.6807   -2.8618 C   0  0  0  0  0
    5.9073    8.6959   -1.0233 C   0  0  0  0  0
    6.7256    8.8462    0.2717 C   0  0  0  0  0
    6.3154   10.0492    1.0759 C   0  0  0  0  0
    5.2386   10.1006    1.8755 C   0  0  0  0  0
    4.8088   11.3486    2.5945 C   0  0  0  0  0
    3.5665   11.9487    1.9347 C   0  0  0  0  0
    3.1731   13.2709    2.5806 C   0  0  0  0  0
    1.9993   13.8707    1.8622 C   0  0  0  0  0
    2.0465   14.5938    0.8815 O   0  0  0  0  0
    0.8183   13.4916    2.3848 O   0  0  0  0  0
    5.3413    3.1697   -8.3607 H   0  0  0  0  0
    6.2651    1.7578   -7.8366 H   0  0  0  0  0
    6.4778    2.4023   -9.4718 H   0  0  0  0  0
    8.8125    1.8823   -7.6583 H   0  0  0  0  0
    9.6444    3.4454   -7.7928 H   0  0  0  0  0
    8.9545    2.6734   -9.2238 H   0  0  0  0  0
    6.5292    5.4005   -8.7914 H   0  0  0  0  0
    7.7408    4.6487   -9.8185 H   0  0  0  0  0
    8.2449    5.5842   -8.4021 H   0  0  0  0  0
    8.8363    2.7902   -5.5857 H   0  0  0  0  0
    8.3362    3.3285   -3.2642 H   0  0  0  0  0
    4.9283    5.6507   -4.5136 H   0  0  0  0  0
    5.4330    5.1520   -6.8488 H   0  0  0  0  0
    4.6631    6.4826   -1.6637 H   0  0  0  0  0
    7.4987    7.3117   -1.6183 H   0  0  0  0  0
    7.2247    7.7945   -4.0362 H   0  0  0  0  0
    5.3001    9.0767   -4.8924 H   0  0  0  0  0
    4.4962    7.8755   -3.8749 H   0  0  0  0  0
    4.6356   10.7624   -3.5025 H   0  0  0  0  0
    3.8091    9.6081   -2.4420 H   0  0  0  0  0
    5.9484   10.9094   -1.4310 H   0  0  0  0  0
    8.0807    9.6259   -2.3279 H   0  0  0  0  0
    7.2100   10.4027   -3.6814 H   0  0  0  0  0
    4.8714    8.4707   -0.7350 H   0  0  0  0  0
    7.7958    8.9354    0.0491 H   0  0  0  0  0
    6.6165    7.9381    0.8783 H   0  0  0  0  0
    6.9284   10.9398    0.9466 H   0  0  0  0  0
    4.6107    9.2205    1.9984 H   0  0  0  0  0
    5.6196   12.0876    2.5982 H   0  0  0  0  0
    4.6009   11.1031    3.6426 H   0  0  0  0  0
    2.7294   11.2418    1.9998 H   0  0  0  0  0
    3.7521   12.1084    0.8641 H   0  0  0  0  0
    3.9955   13.9936    2.5385 H   0  0  0  0  0
    2.9235   13.1404    3.6398 H   0  0  0  0  0
    0.1526   13.9297    1.8130 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 42  1  0  0  0
 10 43  1  0  0  0
 11 14  1  0  0  0
 11 13  2  0  0  0
 11 12  2  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 15 21  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 20  1  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 18 50  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 20 52  1  0  0  0
 20 53  1  0  0  0
 21 22  1  0  0  0
 21 54  1  0  0  0
 22 23  1  0  0  0
 22 55  1  0  0  0
 22 56  1  0  0  0
 23 24  2  0  0  0
 23 57  1  0  0  0
 24 25  1  0  0  0
 24 58  1  0  0  0
 25 26  1  0  0  0
 25 59  1  0  0  0
 25 60  1  0  0  0
 26 27  1  0  0  0
 26 61  1  0  0  0
 26 62  1  0  0  0
 27 28  1  0  0  0
 27 63  1  0  0  0
 27 64  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL309847

>  <PubChem CID>
11826199

>  <Formula>
C24H35NO4S

>  <Molecular Weight>
433.607000

>  <IUPAC Name>
(Z)-7-[(1S,2R,3R,4R)-3-[(4-tert-butylphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2C3CCC(C3)C2CC=CCCCC(=O)O

>  <Isomeric SMILES>
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)N[C@@H]2[C@@H]3CC[C@@H](C3)[C@H]2C/C=C\CCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C24H35NO4S/c1-24(2,3)19-12-14-20(15-13-19)30(28,29)25-23-18-11-10-17(16-18)21(23)8-6-4-5-7-9-22(26)27/h4,6,12-15,17-18,21,23,25H,5,7-11,16H2,1-3H3,(H,26,27)/b6-4-/t17-,18+,21+,23+/m0/s1

>  <InChI Key>
BXWKTNRURSAYJZ-CIYNECQDSA-N

