
 CHEMBL119382

 57 58  0  0  0  0  0  0  0  0999 V2000
    0.5374    1.7772    3.0692 C   0  0  0  0  0
    1.9362    1.5744    2.5105 C   0  0  0  0  0
    2.6543    2.9067    2.2940 C   0  0  0  0  0
    4.0654    2.6890    1.7471 C   0  0  0  0  0
    4.7817    4.0156    1.4879 C   0  0  0  0  0
    6.1860    3.7769    0.9322 C   0  0  0  0  0
    6.8996    5.0923    0.6172 C   0  0  0  0  0
    8.2622    4.9315    0.1550 N   0  0  0  0  0
    9.1680    5.9177    0.2871 N   0  0  0  0  0
   10.2529    5.3176   -0.2355 C   0  0  0  0  0
    9.9842    4.0499   -0.6963 N   0  0  0  0  0
    8.6988    3.8224   -0.4656 N   0  0  0  0  0
   11.5736    5.9216   -0.3046 C   0  0  0  0  0
   11.7211    7.3109   -0.2401 C   0  0  0  0  0
   12.9894    7.8944   -0.2784 C   0  0  0  0  0
   14.1475    7.1026   -0.3456 C   0  0  0  0  0
   13.9941    5.7115   -0.4402 C   0  0  0  0  0
   12.7211    5.1275   -0.4215 C   0  0  0  0  0
   15.5388    7.7076   -0.3513 C   0  0  0  0  0
   15.6070    8.8978    0.5124 N   0  0  0  0  0
   16.9707    9.4024    0.6503 C   0  0  0  0  0
   16.9576   10.7218    1.4264 C   0  0  0  0  0
   16.5473   10.6017    2.8906 C   0  0  0  0  0
   14.8485   10.2747    3.2993 P   0  0  0  0  0
   14.4464   10.5974    4.7003 O   0  0  0  0  0
   13.9406   11.0657    2.2377 O   0  0  0  0  0
   14.5253    8.7657    2.8817 O   0  0  0  0  0
    0.0380    0.8117    3.1993 H   0  0  0  0  0
   -0.0713    2.3862    2.3936 H   0  0  0  0  0
    0.5731    2.2751    4.0438 H   0  0  0  0  0
    1.8681    1.0311    1.5608 H   0  0  0  0  0
    2.5123    0.9478    3.2016 H   0  0  0  0  0
    2.7079    3.4564    3.2415 H   0  0  0  0  0
    2.0785    3.5239    1.5936 H   0  0  0  0  0
    4.0114    2.1150    0.8137 H   0  0  0  0  0
    4.6464    2.0912    2.4599 H   0  0  0  0  0
    4.8463    4.5900    2.4204 H   0  0  0  0  0
    4.2008    4.6151    0.7768 H   0  0  0  0  0
    6.1165    3.1675    0.0218 H   0  0  0  0  0
    6.7746    3.1993    1.6566 H   0  0  0  0  0
    6.9404    5.7181    1.5156 H   0  0  0  0  0
    6.3687    5.6458   -0.1637 H   0  0  0  0  0
   10.8456    7.9520   -0.1545 H   0  0  0  0  0
   13.0491    8.9778   -0.2261 H   0  0  0  0  0
   14.8658    5.0643   -0.5114 H   0  0  0  0  0
   12.6357    4.0436   -0.4767 H   0  0  0  0  0
   15.8133    7.9583   -1.3815 H   0  0  0  0  0
   16.2481    6.9602    0.0231 H   0  0  0  0  0
   15.0554    9.6337    0.0579 H   0  0  0  0  0
   17.4090    9.5831   -0.3391 H   0  0  0  0  0
   17.5995    8.6707    1.1715 H   0  0  0  0  0
   16.3084   11.4465    0.9216 H   0  0  0  0  0
   17.9715   11.1383    1.3919 H   0  0  0  0  0
   16.7821   11.5647    3.3628 H   0  0  0  0  0
   17.1784    9.8590    3.3931 H   0  0  0  0  0
   13.0059   11.0180    2.5192 H   0  0  0  0  0
   14.9256    8.5357    2.0058 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 15 16  2  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 45  1  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 19 48  1  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 21 22  1  0  0  0
 21 50  1  0  0  0
 21 51  1  0  0  0
 22 23  1  0  0  0
 22 52  1  0  0  0
 22 53  1  0  0  0
 23 24  1  0  0  0
 23 54  1  0  0  0
 23 55  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 56  1  0  0  0
 27 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL119382

>  <PubChem CID>
44344298

>  <Formula>
C18H30N5O3P

>  <Molecular Weight>
395.444000

>  <IUPAC Name>
3-[[4-(2-heptyltetrazol-5-yl)phenyl]methylamino]propylphosphonic acid

>  <XlogP>
0.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCCCCN1N=C(N=N1)C2=CC=C(C=C2)CNCCCP(=O)(O)O

>  <Isomeric SMILES>
CCCCCCCN1N=C(N=N1)C2=CC=C(C=C2)CNCCCP(=O)(O)O

>  <InChI Std. ID>
InChI=1S/C18H30N5O3P/c1-2-3-4-5-6-13-23-21-18(20-22-23)17-10-8-16(9-11-17)15-19-12-7-14-27(24,25)26/h8-11,19H,2-7,12-15H2,1H3,(H2,24,25,26)

>  <InChI Key>
JNAQEIPNFVZKSC-UHFFFAOYSA-N

