
 CHEMBL2348205

 68 70  0  0  0  0  0  0  0  0999 V2000
    4.0069    2.1119    2.2582 C   0  0  0  0  0
    3.9003    0.8732    1.3818 C   0  0  0  0  0
    4.4290    1.3428    0.0399 C   0  0  0  0  0
    3.8188    2.7343   -0.1068 C   0  0  0  0  0
    3.8365    3.3040    1.3158 C   0  0  0  0  0
    4.5796    3.5716   -0.9683 O   0  0  0  0  0
    4.4208    3.2448   -2.3492 C   0  0  0  0  0
    5.4059    4.0719   -3.1714 C   0  0  0  0  0
    5.4231    3.6512   -4.5374 O   0  0  0  0  0
    6.3891    2.7523   -4.8996 C   0  0  0  0  0
    6.6774    2.7069   -6.2645 C   0  0  0  0  0
    7.6557    1.8365   -6.7553 C   0  0  0  0  0
    8.3538    0.9997   -5.8861 C   0  0  0  0  0
    8.0291    1.0036   -4.5292 C   0  0  0  0  0
    7.0576    1.8839   -4.0365 C   0  0  0  0  0
    9.3155    0.2121   -6.4616 O   0  0  0  0  0
   10.3817   -0.1848   -5.5902 C   0  0  0  0  0
   11.6509   -0.5095   -6.3884 C   0  0  0  0  0
   11.4403   -1.5722   -7.4843 C   0  0  0  0  0
   12.7154   -1.7585   -8.2126 N   0  0  0  0  0
   12.5984   -2.8442   -9.2038 C   0  0  0  0  0
   13.8957   -2.9965  -10.0165 C   0  0  0  0  0
   15.0705   -3.1270   -9.1663 N   0  0  0  0  0
   15.7973   -4.2970   -9.0836 C   0  0  0  0  0
   15.4611   -5.3215   -9.6633 O   0  0  0  0  0
   16.8927   -4.1363   -8.2624 N   0  0  0  0  0
   17.9028   -5.0738   -7.9669 C   0  0  0  0  0
   18.0017   -6.3327   -8.5639 C   0  0  0  0  0
   19.0418   -7.2042   -8.2169 C   0  0  0  0  0
   19.9879   -6.8168   -7.2717 C   0  0  0  0  0
   19.9067   -5.5639   -6.6719 C   0  0  0  0  0
   18.8675   -4.6962   -7.0217 C   0  0  0  0  0
   21.3891   -7.9944   -6.8017 Br  0  0  0  0  0
   12.1762    0.6869   -6.9844 O   0  0  0  0  0
    3.2627    2.1093    3.0606 H   0  0  0  0  0
    4.9974    2.1543    2.7267 H   0  0  0  0  0
    2.8519    0.5661    1.2889 H   0  0  0  0  0
    4.4690    0.0296    1.7828 H   0  0  0  0  0
    5.5248    1.3956    0.0419 H   0  0  0  0  0
    4.1338    0.6718   -0.7724 H   0  0  0  0  0
    2.7805    2.6721   -0.4580 H   0  0  0  0  0
    4.6442    4.0305    1.4619 H   0  0  0  0  0
    2.8970    3.8288    1.5228 H   0  0  0  0  0
    3.3945    3.4644   -2.6657 H   0  0  0  0  0
    4.5893    2.1764   -2.5140 H   0  0  0  0  0
    6.4080    4.0934   -2.7239 H   0  0  0  0  0
    5.0740    5.1175   -3.1615 H   0  0  0  0  0
    6.1527    3.3672   -6.9503 H   0  0  0  0  0
    7.8882    1.8297   -7.8169 H   0  0  0  0  0
    8.5144    0.3320   -3.8292 H   0  0  0  0  0
    6.8454    1.8580   -2.9730 H   0  0  0  0  0
   10.0633   -1.0728   -5.0313 H   0  0  0  0  0
   10.6281    0.6245   -4.8906 H   0  0  0  0  0
   12.4143   -0.8622   -5.6844 H   0  0  0  0  0
   10.6813   -1.2310   -8.1974 H   0  0  0  0  0
   11.1071   -2.5122   -7.0304 H   0  0  0  0  0
   13.4394   -2.0383   -7.5476 H   0  0  0  0  0
   11.7739   -2.6395   -9.8961 H   0  0  0  0  0
   12.3857   -3.7876   -8.6868 H   0  0  0  0  0
   14.0566   -2.1062  -10.6350 H   0  0  0  0  0
   13.8107   -3.8570  -10.6882 H   0  0  0  0  0
   15.5077   -2.2653   -8.8798 H   0  0  0  0  0
   16.9367   -3.2633   -7.7616 H   0  0  0  0  0
   17.2866   -6.6667   -9.3097 H   0  0  0  0  0
   19.1001   -8.1794   -8.6936 H   0  0  0  0  0
   20.6421   -5.2529   -5.9348 H   0  0  0  0  0
   18.8244   -3.7220   -6.5411 H   0  0  0  0  0
   12.6206    0.3870   -7.8031 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  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  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4 41  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  8 47  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 48  1  0  0  0
 12 13  2  0  0  0
 12 49  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 50  1  0  0  0
 15 51  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 52  1  0  0  0
 17 53  1  0  0  0
 18 34  1  0  0  0
 18 19  1  0  0  0
 18 54  1  0  0  0
 19 20  1  0  0  0
 19 55  1  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 21 22  1  0  0  0
 21 58  1  0  0  0
 21 59  1  0  0  0
 22 23  1  0  0  0
 22 60  1  0  0  0
 22 61  1  0  0  0
 23 24  1  0  0  0
 23 62  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 63  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 64  1  0  0  0
 29 30  2  0  0  0
 29 65  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 66  1  0  0  0
 32 67  1  0  0  0
 34 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2348205

>  <PubChem CID>
56599231

>  <Formula>
C25H34BrN3O5

>  <Molecular Weight>
536.467000

>  <IUPAC Name>
1-(4-bromophenyl)-3-[2-[[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]urea

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CCC(C1)OCCOC2=CC=C(C=C2)OCC(CNCCNC(=O)NC3=CC=C(C=C3)Br)O

>  <Isomeric SMILES>
C1CCC(C1)OCCOC2=CC=C(C=C2)OCC(CNCCNC(=O)NC3=CC=C(C=C3)Br)O

>  <InChI Std. ID>
InChI=1S/C25H34BrN3O5/c26-19-5-7-20(8-6-19)29-25(31)28-14-13-27-17-21(30)18-34-24-11-9-23(10-12-24)33-16-15-32-22-3-1-2-4-22/h5-12,21-22,27,30H,1-4,13-18H2,(H2,28,29,31)

>  <InChI Key>
BEZKEHRHBLNUJD-UHFFFAOYSA-N

