
 CHEMBL159581

 78 81  0  0  0  0  0  0  0  0999 V2000
   -2.1184    0.7858    0.4925 C   0  0  0  0  0
   -2.2324   -0.5500   -0.2383 C   0  0  0  0  0
   -1.0789   -1.5240   -0.0113 C   0  0  0  0  0
    0.3249   -0.9574   -0.2442 C   0  0  0  0  0
    0.7029   -0.0857    0.8803 N   0  0  0  0  0
    0.3920    1.3294    0.6023 C   0  0  0  0  0
   -0.9676    1.6347   -0.0391 C   0  0  0  0  0
    2.1289   -0.2607    1.2633 C   0  0  0  0  0
    2.5527    0.6549    2.4405 C   0  0  0  0  0
    3.5172   -0.1671    3.2769 C   0  0  0  0  0
    2.8650   -1.5400    3.2360 C   0  0  0  0  0
    2.5285   -1.7030    1.7371 C   0  0  0  0  0
    3.6683   -2.0786    0.9440 O   0  0  0  0  0
    3.8713   -3.4851    0.8625 C   0  0  0  0  0
    5.1507   -3.6820    0.1132 C   0  0  0  0  0
    6.2722   -4.1887    0.6505 C   0  0  0  0  0
    7.5596   -4.3386   -0.1064 C   0  0  0  0  0
    8.5556   -3.2584    0.2887 C   0  0  0  0  0
    9.8197   -3.4133   -0.4995 C   0  0  0  0  0
   10.7952   -4.0728   -0.1787 O   0  0  0  0  0
    9.7916   -2.7603   -1.6762 O   0  0  0  0  0
    3.7086   -2.5700    3.7229 O   0  0  0  0  0
    3.7974   -2.6257    5.1415 C   0  0  0  0  0
    4.8252   -3.6645    5.5095 C   0  0  0  0  0
    6.1334   -3.5615    5.0190 C   0  0  0  0  0
    7.1002   -4.5091    5.3640 C   0  0  0  0  0
    6.7870   -5.5844    6.2092 C   0  0  0  0  0
    5.4750   -5.6837    6.6969 C   0  0  0  0  0
    4.5046   -4.7356    6.3515 C   0  0  0  0  0
    7.8252   -6.5515    6.6024 C   0  0  0  0  0
    8.8832   -6.1037    7.4204 C   0  0  0  0  0
    9.8941   -6.9681    7.8486 C   0  0  0  0  0
    9.8735   -8.3049    7.4672 C   0  0  0  0  0
    8.8402   -8.7770    6.6598 C   0  0  0  0  0
    7.8168   -7.9112    6.2310 C   0  0  0  0  0
    6.7675   -8.4741    5.3423 C   0  0  0  0  0
    6.4199   -7.9381    4.3015 O   0  0  0  0  0
    6.2103   -9.6554    5.7532 N   0  0  0  0  0
   -3.0533    1.3352    0.3255 H   0  0  0  0  0
   -2.0325    0.6346    1.5747 H   0  0  0  0  0
   -2.3342   -0.3640   -1.3151 H   0  0  0  0  0
   -3.1627   -1.0409    0.0735 H   0  0  0  0  0
   -1.1451   -1.9308    1.0066 H   0  0  0  0  0
   -1.2237   -2.3793   -0.6836 H   0  0  0  0  0
    0.9957   -1.8196   -0.3270 H   0  0  0  0  0
    0.4033   -0.4501   -1.2139 H   0  0  0  0  0
    0.4172    1.8841    1.5474 H   0  0  0  0  0
    1.1654    1.7709   -0.0407 H   0  0  0  0  0
   -1.1941    2.6914    0.1531 H   0  0  0  0  0
   -0.8998    1.5374   -1.1297 H   0  0  0  0  0
    2.7469    0.0079    0.3937 H   0  0  0  0  0
    1.6925    0.9141    3.0707 H   0  0  0  0  0
    3.0041    1.5891    2.0912 H   0  0  0  0  0
    4.5211   -0.1897    2.8365 H   0  0  0  0  0
    3.6133    0.2258    4.2932 H   0  0  0  0  0
    1.9244   -1.5306    3.8043 H   0  0  0  0  0
    1.7296   -2.4411    1.6054 H   0  0  0  0  0
    3.0479   -3.9405    0.3015 H   0  0  0  0  0
    3.9147   -3.9522    1.8490 H   0  0  0  0  0
    5.1451   -3.3540   -0.9228 H   0  0  0  0  0
    6.2772   -4.4964    1.6962 H   0  0  0  0  0
    7.3774   -4.3032   -1.1880 H   0  0  0  0  0
    7.9762   -5.3327    0.0975 H   0  0  0  0  0
    8.8078   -3.3135    1.3544 H   0  0  0  0  0
    8.1522   -2.2531    0.1166 H   0  0  0  0  0
   10.6608   -2.9631   -2.0809 H   0  0  0  0  0
    2.8152   -2.8857    5.5522 H   0  0  0  0  0
    4.1065   -1.6601    5.5562 H   0  0  0  0  0
    6.3987   -2.7464    4.3485 H   0  0  0  0  0
    8.1039   -4.4098    4.9561 H   0  0  0  0  0
    5.1973   -6.5047    7.3536 H   0  0  0  0  0
    3.4956   -4.8476    6.7406 H   0  0  0  0  0
    8.9184   -5.0611    7.7346 H   0  0  0  0  0
   10.6993   -6.5910    8.4744 H   0  0  0  0  0
   10.6675   -8.9752    7.7864 H   0  0  0  0  0
    8.8520   -9.8161    6.3391 H   0  0  0  0  0
    6.3936  -10.0668    6.6568 H   0  0  0  0  0
    5.4601  -10.0305    5.1879 H   0  0  0  0  0
  1  7  1  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4 45  1  0  0  0
  4 46  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 47  1  0  0  0
  6 48  1  0  0  0
  7 49  1  0  0  0
  7 50  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 51  1  0  0  0
  9 10  1  0  0  0
  9 52  1  0  0  0
  9 53  1  0  0  0
 10 11  1  0  0  0
 10 54  1  0  0  0
 10 55  1  0  0  0
 11 12  1  0  0  0
 11 22  1  0  0  0
 11 56  1  0  0  0
 12 13  1  0  0  0
 12 57  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 58  1  0  0  0
 14 59  1  0  0  0
 15 16  2  0  0  0
 15 60  1  0  0  0
 16 17  1  0  0  0
 16 61  1  0  0  0
 17 18  1  0  0  0
 17 62  1  0  0  0
 17 63  1  0  0  0
 18 19  1  0  0  0
 18 64  1  0  0  0
 18 65  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 66  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 67  1  0  0  0
 23 68  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 69  1  0  0  0
 26 27  2  0  0  0
 26 70  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 71  1  0  0  0
 29 72  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 73  1  0  0  0
 32 33  2  0  0  0
 32 74  1  0  0  0
 33 34  1  0  0  0
 33 75  1  0  0  0
 34 35  2  0  0  0
 34 76  1  0  0  0
 35 36  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 77  1  0  0  0
 38 78  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL159581

>  <PubChem CID>
44374564

>  <Formula>
C31H40N2O5

>  <Molecular Weight>
520.670000

>  <IUPAC Name>
(Z)-6-[(1R,2S)-2-(azepan-1-yl)-5-[[4-(2-carbamoylphenyl)phenyl]methoxy]cyclopentyl]oxyhex-4-enoic acid

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CCCN(CC1)C2CCC(C2OCC=CCCC(=O)O)OCC3=CC=C(C=C3)C4=CC=CC=C4C(=O)N

>  <Isomeric SMILES>
C1CCCN(CC1)[C@H]2CCC([C@@H]2OC/C=C\CCC(=O)O)OCC3=CC=C(C=C3)C4=CC=CC=C4C(=O)N

>  <InChI Std. ID>
InChI=1S/C31H40N2O5/c32-31(36)26-11-6-5-10-25(26)24-15-13-23(14-16-24)22-38-28-18-17-27(33-19-7-1-2-8-20-33)30(28)37-21-9-3-4-12-29(34)35/h3,5-6,9-11,13-16,27-28,30H,1-2,4,7-8,12,17-22H2,(H2,32,36)(H,34,35)/b9-3-/t27-,28?,30+/m0/s1

>  <InChI Key>
BCFQWPRFKYAFHU-GAFDFGGTSA-N

