
 CHEMBL433593

 64 64  0  0  0  0  0  0  0  0999 V2000
    2.0589   -0.5939    0.3770 C   0  0  0  0  0
    3.5580   -0.3454    0.4118 C   0  0  0  0  0
    3.8860    1.1435    0.2964 C   0  0  0  0  0
    5.3971    1.3770    0.3325 C   0  0  0  0  0
    5.7439    2.8630    0.2240 C   0  0  0  0  0
    7.2581    3.0754    0.2703 C   0  0  0  0  0
    7.6270    4.5565    0.1689 C   0  0  0  0  0
    9.1445    4.7460    0.2277 C   0  0  0  0  0
    9.5441    6.1965    0.0875 C   0  0  0  0  0
    9.6237    6.7730   -1.1924 C   0  0  0  0  0
   10.0100    8.1130   -1.2645 C   0  0  0  0  0
   10.3113    8.8844   -0.1521 C   0  0  0  0  0
   10.2133    8.3101    1.1226 C   0  0  0  0  0
    9.8260    6.9654    1.2277 C   0  0  0  0  0
   10.6868   10.1533   -0.5251 N   0  0  0  0  0
   10.6057   10.1842   -1.8440 C   0  0  0  0  0
   10.1944    8.9607   -2.3235 N   0  0  0  0  0
   10.9929   11.3491   -2.7356 C   0  0  0  0  0
   10.3824   11.2332   -4.1448 C   0  0  0  0  0
   10.5339   12.6818   -2.0751 C   0  0  0  0  0
   10.7675   13.7861   -2.9457 O   0  0  0  0  0
   10.4645   15.2401   -2.3709 P   0  0  0  0  0
    9.0993   15.4794   -1.8286 O   0  0  0  0  0
   11.6822   15.5702   -1.3987 O   0  0  0  0  0
   10.7956   16.2069   -3.5983 O   0  0  0  0  0
   12.4658   11.3458   -2.8842 N   0  0  0  0  0
   -1.2600    1.1446   -0.9724 C   0  0  0  0  0
   -1.9845    0.1972   -0.6989 O   0  0  0  0  0
   -0.9381    2.3247   -0.0464 C   0  0  0  0  0
   -2.0265    3.0810    0.2525 F   0  0  0  0  0
   -0.3731    1.9478    1.1299 F   0  0  0  0  0
   -0.0431    3.1666   -0.6495 F   0  0  0  0  0
   -0.6473    1.2409   -2.1938 O   0  0  0  0  0
    1.8510   -1.6653    0.4588 H   0  0  0  0  0
    1.6238   -0.2339   -0.5603 H   0  0  0  0  0
    1.5577   -0.0866    1.2076 H   0  0  0  0  0
    4.0321   -0.8954   -0.4097 H   0  0  0  0  0
    3.9667   -0.7450    1.3472 H   0  0  0  0  0
    3.4085    1.6905    1.1185 H   0  0  0  0  0
    3.4736    1.5405   -0.6392 H   0  0  0  0  0
    5.8717    0.8294   -0.4911 H   0  0  0  0  0
    5.8071    0.9731    1.2663 H   0  0  0  0  0
    5.2693    3.4135    1.0453 H   0  0  0  0  0
    5.3427    3.2681   -0.7128 H   0  0  0  0  0
    7.7293    2.5246   -0.5533 H   0  0  0  0  0
    7.6575    2.6619    1.2046 H   0  0  0  0  0
    7.1512    5.1140    0.9855 H   0  0  0  0  0
    7.2315    4.9680   -0.7682 H   0  0  0  0  0
    9.6297    4.1663   -0.5684 H   0  0  0  0  0
    9.5365    4.3454    1.1711 H   0  0  0  0  0
    9.4030    6.1979   -2.0857 H   0  0  0  0  0
   10.4403    8.8985    2.0049 H   0  0  0  0  0
    9.7540    6.5202    2.2183 H   0  0  0  0  0
   10.0722    8.7121   -3.2934 H   0  0  0  0  0
   10.7056   10.3220   -4.6616 H   0  0  0  0  0
   10.6699   12.0749   -4.7857 H   0  0  0  0  0
    9.2871   11.2137   -4.0957 H   0  0  0  0  0
   11.0644   12.8532   -1.1298 H   0  0  0  0  0
    9.4609   12.6435   -1.8511 H   0  0  0  0  0
   12.5117   15.6260   -1.9058 H   0  0  0  0  0
    9.9816   16.3961   -4.0997 H   0  0  0  0  0
   12.7698   10.4376   -3.2289 H   0  0  0  0  0
   12.8650   11.4205   -1.9451 H   0  0  0  0  0
   -0.0962    2.0513   -2.2715 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  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 41  1  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  5 44  1  0  0  0
  6  7  1  0  0  0
  6 45  1  0  0  0
  6 46  1  0  0  0
  7  8  1  0  0  0
  7 47  1  0  0  0
  7 48  1  0  0  0
  8  9  1  0  0  0
  8 49  1  0  0  0
  8 50  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
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 19 56  1  0  0  0
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 20 21  1  0  0  0
 20 58  1  0  0  0
 20 59  1  0  0  0
 21 22  1  0  0  0
 22 25  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 60  1  0  0  0
 25 61  1  0  0  0
 26 62  1  0  0  0
 26 63  1  0  0  0
 27 33  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 32  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
 33 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL433593

>  <PubChem CID>
44394288

>  <Formula>
C20H31F3N3O6P

>  <Molecular Weight>
497.452000

>  <IUPAC Name>
[2-amino-2-(6-octyl-1H-benzimidazol-2-yl)propyl] dihydrogen phosphate;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCCCCCCCC1=CC2=C(C=C1)N=C(N2)C(C)(COP(=O)(O)O)N.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
CCCCCCCCC1=CC2=C(C=C1)N=C(N2)C(C)(COP(=O)(O)O)N.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C18H30N3O4P.C2HF3O2/c1-3-4-5-6-7-8-9-14-10-11-15-16(12-14)21-17(20-15)18(2,19)13-25-26(22,23)24;3-2(4,5)1(6)7/h10-12H,3-9,13,19H2,1-2H3,(H,20,21)(H2,22,23,24);(H,6,7)

>  <InChI Key>
CSBTYNHSZFCHDN-UHFFFAOYSA-N

