
 CHEMBL183611

 65 67  0  0  0  0  0  0  0  0999 V2000
    3.2299    3.7046   -2.6025 C   0  0  0  0  0
    3.5258    4.8588   -1.8210 O   0  0  0  0  0
    4.4143    4.6806   -0.7949 C   0  0  0  0  0
    4.4027    5.6752    0.1806 C   0  0  0  0  0
    5.2471    5.5867    1.2866 C   0  0  0  0  0
    6.1256    4.5071    1.4115 C   0  0  0  0  0
    6.1783    3.5201    0.4225 C   0  0  0  0  0
    5.3088    3.6141   -0.6734 C   0  0  0  0  0
    7.0955    2.4480    0.6003 N   0  0  0  0  0
    7.4433    1.5203   -0.3619 C   0  0  0  0  0
    7.1214    1.6056   -1.5397 O   0  0  0  0  0
    8.1894    0.4776    0.1717 N   0  0  0  0  0
    8.5757   -0.6982   -0.5118 C   0  0  0  0  0
    8.1074   -1.0321   -1.7869 C   0  0  0  0  0
    8.5311   -2.1975   -2.4216 C   0  0  0  0  0
    9.4226   -3.0690   -1.7949 C   0  0  0  0  0
    9.8750   -2.7573   -0.5067 C   0  0  0  0  0
    9.4535   -1.5803    0.1272 C   0  0  0  0  0
    9.8866   -4.3025   -2.5266 C   0  0  0  0  0
    9.0972   -5.6038   -2.2261 C   0  0  0  0  0
    7.5781   -5.4404   -2.4707 C   0  0  0  0  0
    7.3029   -5.1110   -3.8323 O   0  0  0  0  0
    9.5667   -6.7472   -3.0679 N   0  0  0  0  0
   10.9792   -7.0819   -2.8006 C   0  0  0  0  0
   11.4498   -8.2574   -3.6819 C   0  0  0  0  0
   12.8887   -8.6554   -3.3310 C   0  0  0  0  0
   13.7512   -7.5155   -3.4222 O   0  0  0  0  0
   14.5112   -7.2422   -2.3177 C   0  0  0  0  0
   14.7814   -5.8916   -2.0837 C   0  0  0  0  0
   15.5415   -5.5052   -0.9779 C   0  0  0  0  0
   16.0441   -6.4710   -0.1078 C   0  0  0  0  0
   15.8017   -7.8210   -0.3550 C   0  0  0  0  0
   15.0483   -8.2075   -1.4663 C   0  0  0  0  0
   10.5874   -9.3841   -3.4835 O   0  0  0  0  0
    2.4195    3.9650   -3.2903 H   0  0  0  0  0
    2.8787    2.8804   -1.9719 H   0  0  0  0  0
    4.0903    3.4006   -3.2079 H   0  0  0  0  0
    3.7192    6.5149    0.0835 H   0  0  0  0  0
    5.2187    6.3592    2.0498 H   0  0  0  0  0
    6.7740    4.4617    2.2817 H   0  0  0  0  0
    5.3189    2.8496   -1.4388 H   0  0  0  0  0
    7.6205    2.4496    1.4582 H   0  0  0  0  0
    8.5316    0.5875    1.1116 H   0  0  0  0  0
    7.3999   -0.4136   -2.3250 H   0  0  0  0  0
    8.1486   -2.4197   -3.4168 H   0  0  0  0  0
   10.5739   -3.4171    0.0036 H   0  0  0  0  0
    9.8377   -1.3602    1.1204 H   0  0  0  0  0
   10.9446   -4.4312   -2.2667 H   0  0  0  0  0
    9.8802   -4.1012   -3.6082 H   0  0  0  0  0
    9.2261   -5.8691   -1.1688 H   0  0  0  0  0
    7.1546   -4.6561   -1.8361 H   0  0  0  0  0
    7.0404   -6.3648   -2.2271 H   0  0  0  0  0
    7.3046   -5.9531   -4.3191 H   0  0  0  0  0
    9.4839   -6.4610   -4.0467 H   0  0  0  0  0
   11.0774   -7.3603   -1.7451 H   0  0  0  0  0
   11.6240   -6.2248   -3.0062 H   0  0  0  0  0
   11.3913   -7.9648   -4.7376 H   0  0  0  0  0
   13.2482   -9.4132   -4.0371 H   0  0  0  0  0
   12.8737   -9.1247   -2.3408 H   0  0  0  0  0
   14.3943   -5.1346   -2.7607 H   0  0  0  0  0
   15.7444   -4.4526   -0.7978 H   0  0  0  0  0
   16.6355   -6.1740    0.7544 H   0  0  0  0  0
   16.2070   -8.5773    0.3123 H   0  0  0  0  0
   14.9084   -9.2674   -1.6535 H   0  0  0  0  0
    9.7339   -9.0076   -3.1885 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  6  2  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 15 16  2  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 46  1  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 19 49  1  0  0  0
 20 23  1  0  0  0
 20 21  1  0  0  0
 20 50  1  0  0  0
 21 22  1  0  0  0
 21 51  1  0  0  0
 21 52  1  0  0  0
 22 53  1  0  0  0
 23 24  1  0  0  0
 23 54  1  0  0  0
 24 25  1  0  0  0
 24 55  1  0  0  0
 24 56  1  0  0  0
 25 34  1  0  0  0
 25 26  1  0  0  0
 25 57  1  0  0  0
 26 27  1  0  0  0
 26 58  1  0  0  0
 26 59  1  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 60  1  0  0  0
 30 31  2  0  0  0
 30 61  1  0  0  0
 31 32  1  0  0  0
 31 62  1  0  0  0
 32 33  2  0  0  0
 32 63  1  0  0  0
 33 64  1  0  0  0
 34 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL183611

>  <PubChem CID>
10298567

>  <Formula>
C26H31N3O5

>  <Molecular Weight>
465.550000

>  <IUPAC Name>
1-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenyl]-3-(3-methoxyphenyl)urea

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=CC(=C1)NC(=O)NC2=CC=C(C=C2)CC(CO)NCC(COC3=CC=CC=C3)O

>  <Isomeric SMILES>
COC1=CC=CC(=C1)NC(=O)NC2=CC=C(C=C2)C[C@@H](CO)NC[C@@H](COC3=CC=CC=C3)O

>  <InChI Std. ID>
InChI=1S/C26H31N3O5/c1-33-25-9-5-6-21(15-25)29-26(32)28-20-12-10-19(11-13-20)14-22(17-30)27-16-23(31)18-34-24-7-3-2-4-8-24/h2-13,15,22-23,27,30-31H,14,16-18H2,1H3,(H2,28,29,32)/t22-,23-/m0/s1

>  <InChI Key>
AMPFAWSAQNNVDP-GOTSBHOMSA-N

