
 CHEMBL3230444

 76 76  0  0  0  0  0  0  0  0999 V2000
    8.4086    6.5024   -7.0827 C   0  0  0  0  0
    8.0873    5.7010   -5.8314 C   0  0  0  0  0
    7.8834    6.6088   -4.6179 C   0  0  0  0  0
    7.5818    5.7920   -3.3609 C   0  0  0  0  0
    7.2167    6.6891   -2.1803 C   0  0  0  0  0
    6.8739    5.8708   -0.9552 C   0  0  0  0  0
    5.6944    5.7680   -0.5990 O   0  0  0  0  0
    7.7970    5.1337   -0.2770 N   0  0  0  0  0
    9.2001    5.0869   -0.2669 C   0  0  0  0  0
   10.0397    6.1042   -0.7068 C   0  0  0  0  0
   11.4328    5.9588   -0.6280 C   0  0  0  0  0
   12.0163    4.7953   -0.1051 C   0  0  0  0  0
   11.1719    3.7900    0.3640 C   0  0  0  0  0
    9.7807    3.9418    0.2917 C   0  0  0  0  0
   13.3840    4.7454   -0.0884 O   0  0  0  0  0
   14.0343    3.5345    0.2957 C   0  0  0  0  0
   14.0728    2.5142   -0.8457 C   0  0  0  0  0
   14.9009    3.0171   -2.0453 C   0  0  0  0  0
   14.9857    1.9306   -3.0416 N   0  0  0  0  0
   15.8804    2.2992   -4.1465 C   0  0  0  0  0
   15.9362    1.1601   -5.1743 C   0  0  0  0  0
   16.8372    1.4860   -6.3388 C   0  0  0  0  0
   18.1091    0.9137   -6.4325 C   0  0  0  0  0
   18.9536    1.2331   -7.4993 C   0  0  0  0  0
   18.5365    2.1121   -8.5105 C   0  0  0  0  0
   17.2583    2.6721   -8.4220 C   0  0  0  0  0
   16.4189    2.3657   -7.3438 C   0  0  0  0  0
   19.4102    2.3330   -9.5426 O   0  0  0  0  0
   19.1438    3.4504  -10.3809 C   0  0  0  0  0
   20.1659    0.5914   -7.5074 O   0  0  0  0  0
   21.2585    1.5022   -7.4039 C   0  0  0  0  0
   14.6390    1.2869   -0.3688 O   0  0  0  0  0
   12.4101    7.2717   -1.1957 Cl  0  0  0  0  0
    0.6240    0.5504    0.3324 C   0  0  0  0  0
    0.3713   -0.6103    0.5852 O   0  0  0  0  0
   -0.0350    1.7710    1.0238 C   0  0  0  0  0
    0.2669    2.9107    0.7064 O   0  0  0  0  0
   -0.9278    1.4793    1.9672 O   0  0  0  0  0
    1.5204    0.9674   -0.5886 O   0  0  0  0  0
    8.5269    5.8334   -7.9409 H   0  0  0  0  0
    9.3396    7.0647   -6.9593 H   0  0  0  0  0
    7.6063    7.2107   -7.3128 H   0  0  0  0  0
    8.9010    4.9926   -5.6375 H   0  0  0  0  0
    7.1799    5.1115   -6.0085 H   0  0  0  0  0
    7.0575    7.3022   -4.8177 H   0  0  0  0  0
    8.7823    7.2148   -4.4517 H   0  0  0  0  0
    8.4466    5.1640   -3.1196 H   0  0  0  0  0
    6.7481    5.1057   -3.5579 H   0  0  0  0  0
    6.3199    7.2684   -2.4386 H   0  0  0  0  0
    7.9766    7.4377   -1.9654 H   0  0  0  0  0
    7.3283    4.4869    0.3495 H   0  0  0  0  0
    9.6579    7.0504   -1.0609 H   0  0  0  0  0
   11.5517    2.8686    0.7946 H   0  0  0  0  0
    9.1562    3.1306    0.6630 H   0  0  0  0  0
   13.6158    3.1138    1.2177 H   0  0  0  0  0
   15.0637    3.8010    0.5671 H   0  0  0  0  0
   13.0570    2.2888   -1.1894 H   0  0  0  0  0
   15.9128    3.2662   -1.7036 H   0  0  0  0  0
   14.4453    3.9119   -2.4838 H   0  0  0  0  0
   14.0518    1.7551   -3.4182 H   0  0  0  0  0
   16.8895    2.4926   -3.7618 H   0  0  0  0  0
   15.5245    3.2198   -4.6252 H   0  0  0  0  0
   14.9316    0.9401   -5.5581 H   0  0  0  0  0
   16.2819    0.2387   -4.6870 H   0  0  0  0  0
   18.4601    0.2172   -5.6746 H   0  0  0  0  0
   16.8727    3.3381   -9.1866 H   0  0  0  0  0
   15.4268    2.8109   -7.3036 H   0  0  0  0  0
   19.9771    3.5477  -11.0834 H   0  0  0  0  0
   19.0892    4.3759   -9.7975 H   0  0  0  0  0
   18.2333    3.2996  -10.9696 H   0  0  0  0  0
   21.9451    1.1113   -6.6463 H   0  0  0  0  0
   20.9650    2.5137   -7.0986 H   0  0  0  0  0
   21.7902    1.5403   -8.3589 H   0  0  0  0  0
   14.9814    0.8472   -1.1762 H   0  0  0  0  0
   -1.2488    2.3364    2.3132 H   0  0  0  0  0
    1.5471    1.9518   -0.6082 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  2 44  1  0  0  0
  3  4  1  0  0  0
  3 45  1  0  0  0
  3 46  1  0  0  0
  4  5  1  0  0  0
  4 47  1  0  0  0
  4 48  1  0  0  0
  5  6  1  0  0  0
  5 49  1  0  0  0
  5 50  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 51  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 52  1  0  0  0
 11 12  2  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 53  1  0  0  0
 14 54  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 55  1  0  0  0
 16 56  1  0  0  0
 17 32  1  0  0  0
 17 18  1  0  0  0
 17 57  1  0  0  0
 18 19  1  0  0  0
 18 58  1  0  0  0
 18 59  1  0  0  0
 19 20  1  0  0  0
 19 60  1  0  0  0
 20 21  1  0  0  0
 20 61  1  0  0  0
 20 62  1  0  0  0
 21 22  1  0  0  0
 21 63  1  0  0  0
 21 64  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 65  1  0  0  0
 24 25  2  0  0  0
 24 30  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 66  1  0  0  0
 27 67  1  0  0  0
 28 29  1  0  0  0
 29 68  1  0  0  0
 29 69  1  0  0  0
 29 70  1  0  0  0
 30 31  1  0  0  0
 31 71  1  0  0  0
 31 72  1  0  0  0
 31 73  1  0  0  0
 32 74  1  0  0  0
 34 39  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 75  1  0  0  0
 39 76  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3230444

>  <PubChem CID>
12541328

>  <Formula>
C27H37ClN2O9

>  <Molecular Weight>
569.048000

>  <IUPAC Name>
N-[3-chloro-4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]hexanamide;oxalic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
10

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

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

>  <InChI Std. ID>
InChI=1S/C25H35ClN2O5.C2H2O4/c1-4-5-6-7-25(30)28-19-9-11-22(21(26)15-19)33-17-20(29)16-27-13-12-18-8-10-23(31-2)24(14-18)32-3;3-1(4)2(5)6/h8-11,14-15,20,27,29H,4-7,12-13,16-17H2,1-3H3,(H,28,30);(H,3,4)(H,5,6)

>  <InChI Key>
LSERGBDIXKHLAH-UHFFFAOYSA-N

