
 CHEMBL164145

 86 87  0  0  0  0  0  0  0  0999 V2000
    0.7105    6.3263   15.6545 C   0  0  0  0  0
    2.1915    6.1909   15.2886 C   0  0  0  0  0
    2.9936    5.8068   16.5326 C   0  0  0  0  0
    2.3021    5.1970   14.2082 N   0  0  0  0  0
    3.6643    5.0837   13.6716 C   0  0  0  0  0
    3.7655    4.1103   12.4749 C   0  0  0  0  0
    2.9233    4.5419   11.2644 C   0  0  0  0  0
    3.1743    5.9230   10.9627 O   0  0  0  0  0
    2.5543    6.3810    9.8351 C   0  0  0  0  0
    3.2705    7.2992    9.0697 C   0  0  0  0  0
    2.7216    7.8157    7.8916 C   0  0  0  0  0
    1.4467    7.4201    7.4717 C   0  0  0  0  0
    0.7133    6.5485    8.2766 C   0  0  0  0  0
    1.2620    6.0319    9.4539 C   0  0  0  0  0
    0.9640    7.9467    6.2567 N   0  0  0  0  0
   -0.1949    7.5769    5.5983 C   0  0  0  0  0
   -0.9207    6.6280    5.8810 O   0  0  0  0  0
   -0.5102    8.4338    4.3833 C   0  0  0  0  0
   -0.4740    9.9410    4.6320 C   0  0  0  0  0
   -1.3671   10.3685    5.7968 C   0  0  0  0  0
   -1.3305   11.8797    5.9943 C   0  0  0  0  0
   -2.2205   12.3170    7.1457 C   0  0  0  0  0
   -2.6280   11.5290    7.9924 O   0  0  0  0  0
   -2.4557   13.6788    7.1061 N   0  0  0  0  0
   -3.2833   14.4264    7.9620 C   0  0  0  0  0
   -4.0758   13.8779    8.9672 C   0  0  0  0  0
   -4.8701   14.7042    9.7688 C   0  0  0  0  0
   -4.8917   16.0863    9.5685 C   0  0  0  0  0
   -4.1025   16.6369    8.5632 C   0  0  0  0  0
   -3.3070   15.8116    7.7642 C   0  0  0  0  0
   -5.6828   16.7841   10.4345 O   0  0  0  0  0
   -6.1371   18.0761   10.0271 C   0  0  0  0  0
   -7.3693   17.9786    9.1209 C   0  0  0  0  0
   -8.5421   17.3238    9.8800 C   0  0  0  0  0
   -9.7921   17.4360    9.1019 N   0  0  0  0  0
  -10.9293   16.8131    9.8055 C   0  0  0  0  0
  -11.2993   17.5525   11.0946 C   0  0  0  0  0
  -12.1361   16.7974    8.8647 C   0  0  0  0  0
   -7.7534   19.2912    8.6930 O   0  0  0  0  0
    5.1388    3.9892   12.0732 O   0  0  0  0  0
    0.1166    6.6448   14.7904 H   0  0  0  0  0
    0.5728    7.0755   16.4417 H   0  0  0  0  0
    0.2982    5.3777   16.0177 H   0  0  0  0  0
    2.5374    7.1668   14.9255 H   0  0  0  0  0
    2.7376    4.7994   16.8787 H   0  0  0  0  0
    2.7916    6.5046   17.3526 H   0  0  0  0  0
    4.0710    5.8404   16.3432 H   0  0  0  0  0
    1.6844    5.5013   13.4527 H   0  0  0  0  0
    4.3411    4.7090   14.4480 H   0  0  0  0  0
    4.0517    6.0675   13.3790 H   0  0  0  0  0
    3.4430    3.1079   12.7817 H   0  0  0  0  0
    1.8665    4.3932   11.5090 H   0  0  0  0  0
    3.1879    3.9271   10.3946 H   0  0  0  0  0
    4.2686    7.5970    9.3810 H   0  0  0  0  0
    3.3136    8.5141    7.3071 H   0  0  0  0  0
   -0.3019    6.2571    8.0255 H   0  0  0  0  0
    0.6454    5.3740   10.0563 H   0  0  0  0  0
    1.5594    8.6247    5.8015 H   0  0  0  0  0
   -1.5142    8.1575    4.0376 H   0  0  0  0  0
    0.1911    8.1660    3.5854 H   0  0  0  0  0
   -0.8026   10.4488    3.7167 H   0  0  0  0  0
    0.5547   10.2716    4.8161 H   0  0  0  0  0
   -1.0450    9.8789    6.7230 H   0  0  0  0  0
   -2.3992   10.0454    5.6120 H   0  0  0  0  0
   -1.6614   12.3792    5.0762 H   0  0  0  0  0
   -0.3078   12.2088    6.2150 H   0  0  0  0  0
   -1.9649   14.2038    6.3937 H   0  0  0  0  0
   -4.1038   12.8082    9.1569 H   0  0  0  0  0
   -5.4778   14.2602   10.5531 H   0  0  0  0  0
   -4.0575   17.7052    8.3809 H   0  0  0  0  0
   -2.6961   16.2747    6.9940 H   0  0  0  0  0
   -5.3497   18.6975    9.5891 H   0  0  0  0  0
   -6.4123   18.6134   10.9437 H   0  0  0  0  0
   -7.1447   17.3915    8.2229 H   0  0  0  0  0
   -8.6630   17.8583   10.8275 H   0  0  0  0  0
   -8.3131   16.2742   10.0949 H   0  0  0  0  0
   -9.6608   16.9513    8.2110 H   0  0  0  0  0
  -10.6828   15.7719   10.0485 H   0  0  0  0  0
  -11.4622   18.6201   10.9104 H   0  0  0  0  0
  -10.5206   17.4524   11.8571 H   0  0  0  0  0
  -12.2183   17.1419   11.5265 H   0  0  0  0  0
  -12.4328   17.8113    8.5736 H   0  0  0  0  0
  -12.9963   16.3228    9.3504 H   0  0  0  0  0
  -11.9199   16.2299    7.9529 H   0  0  0  0  0
   -8.7190   19.2264    8.5348 H   0  0  0  0  0
    5.6416    3.6916   12.8504 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 44  1  0  0  0
  3 45  1  0  0  0
  3 46  1  0  0  0
  3 47  1  0  0  0
  4  5  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 40  1  0  0  0
  6  7  1  0  0  0
  6 51  1  0  0  0
  7  8  1  0  0  0
  7 52  1  0  0  0
  7 53  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 54  1  0  0  0
 11 12  2  0  0  0
 11 55  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 56  1  0  0  0
 14 57  1  0  0  0
 15 16  1  0  0  0
 15 58  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 59  1  0  0  0
 18 60  1  0  0  0
 19 20  1  0  0  0
 19 61  1  0  0  0
 19 62  1  0  0  0
 20 21  1  0  0  0
 20 63  1  0  0  0
 20 64  1  0  0  0
 21 22  1  0  0  0
 21 65  1  0  0  0
 21 66  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 67  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 68  1  0  0  0
 27 28  2  0  0  0
 27 69  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 70  1  0  0  0
 30 71  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 72  1  0  0  0
 32 73  1  0  0  0
 33 39  1  0  0  0
 33 34  1  0  0  0
 33 74  1  0  0  0
 34 35  1  0  0  0
 34 75  1  0  0  0
 34 76  1  0  0  0
 35 36  1  0  0  0
 35 77  1  0  0  0
 36 38  1  0  0  0
 36 37  1  0  0  0
 36 78  1  0  0  0
 37 79  1  0  0  0
 37 80  1  0  0  0
 37 81  1  0  0  0
 38 82  1  0  0  0
 38 83  1  0  0  0
 38 84  1  0  0  0
 39 85  1  0  0  0
 40 86  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL164145

>  <PubChem CID>
13755657

>  <Formula>
C30H46N4O6

>  <Molecular Weight>
558.720000

>  <IUPAC Name>
N,N'-bis[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]hexanediamide

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)NCC(COC1=CC=C(C=C1)NC(=O)CCCCC(=O)NC2=CC=C(C=C2)OCC(CNC(C)C)O)O

>  <Isomeric SMILES>
CC(C)NCC(COC1=CC=C(C=C1)NC(=O)CCCCC(=O)NC2=CC=C(C=C2)OCC(CNC(C)C)O)O

>  <InChI Std. ID>
InChI=1S/C30H46N4O6/c1-21(2)31-17-25(35)19-39-27-13-9-23(10-14-27)33-29(37)7-5-6-8-30(38)34-24-11-15-28(16-12-24)40-20-26(36)18-32-22(3)4/h9-16,21-22,25-26,31-32,35-36H,5-8,17-20H2,1-4H3,(H,33,37)(H,34,38)

>  <InChI Key>
DTUNHTQJTNZCHC-UHFFFAOYSA-N

