
 CHEMBL3230445

 69 69  0  0  0  0  0  0  0  0999 V2000
    7.8159    8.6745   -5.5702 C   0  0  0  0  0
    7.5747    7.5355   -4.5929 C   0  0  0  0  0
    7.5657    8.0276   -3.1452 C   0  0  0  0  0
    7.3286    6.8725   -2.1720 C   0  0  0  0  0
    7.2406    7.3629   -0.7288 C   0  0  0  0  0
    6.9929    6.2254    0.2332 C   0  0  0  0  0
    5.8827    6.1105    0.7659 O   0  0  0  0  0
    7.9101    5.2579    0.5061 N   0  0  0  0  0
    9.2713    5.0588    0.2187 C   0  0  0  0  0
   10.1429    6.0140   -0.2956 C   0  0  0  0  0
   11.4910    5.7002   -0.5229 C   0  0  0  0  0
   11.9862    4.4194   -0.2565 C   0  0  0  0  0
   11.1299    3.4727    0.2998 C   0  0  0  0  0
    9.7865    3.7918    0.5306 C   0  0  0  0  0
   13.3174    4.1695   -0.4611 O   0  0  0  0  0
   13.6103    2.9758   -1.1973 C   0  0  0  0  0
   13.4763    3.1842   -2.7094 C   0  0  0  0  0
   14.4844    4.2205   -3.2437 C   0  0  0  0  0
   14.3923    4.2675   -4.7179 N   0  0  0  0  0
   15.3796    5.2127   -5.2600 C   0  0  0  0  0
   15.3136    5.2328   -6.7926 C   0  0  0  0  0
   16.3084    6.2040   -7.3806 C   0  0  0  0  0
   17.6292    5.8029   -7.6260 C   0  0  0  0  0
   18.5548    6.7057   -8.1506 C   0  0  0  0  0
   18.1642    8.0097   -8.4278 C   0  0  0  0  0
   16.8602    8.4294   -8.1868 C   0  0  0  0  0
   15.9336    7.5260   -7.6607 C   0  0  0  0  0
   19.1006    8.8581   -8.9401 O   0  0  0  0  0
   13.6961    1.9358   -3.3808 O   0  0  0  0  0
   12.5149    6.9465   -1.1475 Cl  0  0  0  0  0
    0.6682   -0.2681    0.4224 C   0  0  0  0  0
    0.1667   -1.1715    1.0598 O   0  0  0  0  0
    0.6459    1.2259    0.8355 C   0  0  0  0  0
    1.1690    2.0742    0.1339 O   0  0  0  0  0
    0.0291    1.4904    1.9857 O   0  0  0  0  0
    1.3291   -0.4115   -0.7471 O   0  0  0  0  0
    7.8047    8.2996   -6.5985 H   0  0  0  0  0
    8.7875    9.1458   -5.3910 H   0  0  0  0  0
    7.0394    9.4408   -5.4799 H   0  0  0  0  0
    8.3549    6.7768   -4.7245 H   0  0  0  0  0
    6.6160    7.0587   -4.8284 H   0  0  0  0  0
    6.7808    8.7834   -3.0205 H   0  0  0  0  0
    8.5221    8.5118   -2.9132 H   0  0  0  0  0
    8.1258    6.1309   -2.2871 H   0  0  0  0  0
    6.3947    6.3576   -2.4319 H   0  0  0  0  0
    6.3861    8.0479   -0.6426 H   0  0  0  0  0
    8.1012    7.9547   -0.4155 H   0  0  0  0  0
    7.4695    4.5303    1.0606 H   0  0  0  0  0
    9.8329    7.0264   -0.5036 H   0  0  0  0  0
   11.4885    2.4888    0.5885 H   0  0  0  0  0
    9.1456    3.0234    0.9603 H   0  0  0  0  0
   13.0176    2.1138   -0.8714 H   0  0  0  0  0
   14.6467    2.7034   -0.9614 H   0  0  0  0  0
   12.4587    3.5112   -2.9536 H   0  0  0  0  0
   15.4987    3.9099   -2.9653 H   0  0  0  0  0
   14.2904    5.2071   -2.8135 H   0  0  0  0  0
   13.4574    4.5882   -4.9789 H   0  0  0  0  0
   16.3879    4.9191   -4.9430 H   0  0  0  0  0
   15.1880    6.2192   -4.8672 H   0  0  0  0  0
   14.3029    5.5012   -7.1269 H   0  0  0  0  0
   15.5075    4.2296   -7.1944 H   0  0  0  0  0
   17.9454    4.7847   -7.4102 H   0  0  0  0  0
   19.5771    6.3923   -8.3420 H   0  0  0  0  0
   16.5480    9.4468   -8.3988 H   0  0  0  0  0
   14.9159    7.8599   -7.4712 H   0  0  0  0  0
   18.6848    9.7226   -9.0899 H   0  0  0  0  0
   13.9893    2.1906   -4.2814 H   0  0  0  0  0
    0.0982    2.4576    2.1160 H   0  0  0  0  0
    1.6392    0.4673   -1.0667 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  5  6  1  0  0  0
  5 46  1  0  0  0
  5 47  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 48  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 49  1  0  0  0
 11 12  2  0  0  0
 11 30  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 50  1  0  0  0
 14 51  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 52  1  0  0  0
 16 53  1  0  0  0
 17 29  1  0  0  0
 17 18  1  0  0  0
 17 54  1  0  0  0
 18 19  1  0  0  0
 18 55  1  0  0  0
 18 56  1  0  0  0
 19 20  1  0  0  0
 19 57  1  0  0  0
 20 21  1  0  0  0
 20 58  1  0  0  0
 20 59  1  0  0  0
 21 22  1  0  0  0
 21 60  1  0  0  0
 21 61  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 62  1  0  0  0
 24 25  2  0  0  0
 24 63  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 64  1  0  0  0
 27 65  1  0  0  0
 28 66  1  0  0  0
 29 67  1  0  0  0
 31 36  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 68  1  0  0  0
 36 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3230445

>  <PubChem CID>
12541336

>  <Formula>
C25H33ClN2O8

>  <Molecular Weight>
524.995000

>  <IUPAC Name>
N-[3-chloro-4-[2-hydroxy-3-[2-(4-hydroxyphenyl)ethylamino]propoxy]phenyl]hexanamide;oxalic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCCCC(=O)NC1=CC(=C(C=C1)OCC(CNCCC2=CC=C(C=C2)O)O)Cl.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
CCCCCC(=O)NC1=CC(=C(C=C1)OCC(CNCCC2=CC=C(C=C2)O)O)Cl.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C23H31ClN2O4.C2H2O4/c1-2-3-4-5-23(29)26-18-8-11-22(21(24)14-18)30-16-20(28)15-25-13-12-17-6-9-19(27)10-7-17;3-1(4)2(5)6/h6-11,14,20,25,27-28H,2-5,12-13,15-16H2,1H3,(H,26,29);(H,3,4)(H,5,6)

>  <InChI Key>
HXJMRLMVNRBKJS-UHFFFAOYSA-N

