
 CHEMBL117569

 72 71  0  0  0  0  0  0  0  0999 V2000
    0.3865    0.4627    0.2726 C   0  0  0  0  0
    1.9039    0.4025    0.3437 C   0  0  0  0  0
    2.5265    1.7917    0.2077 C   0  0  0  0  0
    4.0529    1.7241    0.2733 C   0  0  0  0  0
    4.6778    3.1146    0.1531 C   0  0  0  0  0
    6.2044    3.0420    0.2069 C   0  0  0  0  0
    6.8315    4.4327    0.1039 C   0  0  0  0  0
    8.3585    4.3558    0.1364 C   0  0  0  0  0
    8.9860    5.7469    0.0436 C   0  0  0  0  0
   10.5131    5.6687    0.0417 C   0  0  0  0  0
   11.1369    7.0618   -0.0428 C   0  0  0  0  0
   12.6637    6.9888   -0.0866 C   0  0  0  0  0
   13.2784    8.3873   -0.1372 C   0  0  0  0  0
   14.8048    8.3279   -0.2088 C   0  0  0  0  0
   15.4072    9.7322   -0.1669 C   0  0  0  0  0
   16.9345    9.6947   -0.2317 C   0  0  0  0  0
   17.5195   11.0983   -0.0583 C   0  0  0  0  0
   19.0510   11.0797   -0.0914 C   0  0  0  0  0
   19.6776   12.4848    0.0121 C   0  0  0  0  0
   19.4259   13.1407    1.3803 C   0  0  0  0  0
   19.9173   14.5841    1.4723 C   0  0  0  0  0
   19.5142   15.3447    3.0354 P   0  0  0  0  0
   18.0816   15.3288    3.4426 O   0  0  0  0  0
   20.5104   14.6869    4.1033 O   0  0  0  0  0
   20.1287   16.8197    2.9552 O   0  0  0  0  0
   21.1136   12.3496   -0.2457 N   0  0  0  0  0
   -0.0376   -0.5411    0.3752 H   0  0  0  0  0
    0.0549    0.8754   -0.6856 H   0  0  0  0  0
   -0.0195    1.0868    1.0750 H   0  0  0  0  0
    2.2756   -0.2522   -0.4529 H   0  0  0  0  0
    2.2015   -0.0466    1.2983 H   0  0  0  0  0
    2.1520    2.4422    1.0076 H   0  0  0  0  0
    2.2194    2.2412   -0.7446 H   0  0  0  0  0
    4.4266    1.0819   -0.5334 H   0  0  0  0  0
    4.3601    1.2649    1.2207 H   0  0  0  0  0
    4.3107    3.7540    0.9652 H   0  0  0  0  0
    4.3653    3.5786   -0.7904 H   0  0  0  0  0
    6.5705    2.4117   -0.6127 H   0  0  0  0  0
    6.5176    2.5672    1.1447 H   0  0  0  0  0
    6.4764    5.0583    0.9318 H   0  0  0  0  0
    6.5083    4.9141   -0.8271 H   0  0  0  0  0
    8.7122    3.7360   -0.6966 H   0  0  0  0  0
    8.6835    3.8677    1.0634 H   0  0  0  0  0
    8.6490    6.3588    0.8891 H   0  0  0  0  0
    8.6437    6.2442   -0.8721 H   0  0  0  0  0
   10.8489    5.0625   -0.8083 H   0  0  0  0  0
   10.8581    5.1666    0.9539 H   0  0  0  0  0
   10.8206    7.6571    0.8227 H   0  0  0  0  0
   10.7698    7.5760   -0.9395 H   0  0  0  0  0
   12.9799    6.4135   -0.9650 H   0  0  0  0  0
   13.0327    6.4575    0.7992 H   0  0  0  0  0
   12.9732    8.9504    0.7533 H   0  0  0  0  0
   12.8929    8.9295   -1.0093 H   0  0  0  0  0
   15.1122    7.8184   -1.1301 H   0  0  0  0  0
   15.1907    7.7388    0.6322 H   0  0  0  0  0
   15.0917   10.2326    0.7568 H   0  0  0  0  0
   15.0199   10.3266   -1.0034 H   0  0  0  0  0
   17.2529    9.2734   -1.1930 H   0  0  0  0  0
   17.3228    9.0375    0.5558 H   0  0  0  0  0
   17.1668   11.5056    0.8948 H   0  0  0  0  0
   17.1424   11.7542   -0.8523 H   0  0  0  0  0
   19.3683   10.6123   -1.0336 H   0  0  0  0  0
   19.4261   10.4407    0.7187 H   0  0  0  0  0
   19.2514   13.1161   -0.7770 H   0  0  0  0  0
   19.8902   12.5482    2.1787 H   0  0  0  0  0
   18.3531   13.1498    1.5984 H   0  0  0  0  0
   19.4544   15.1764    0.6750 H   0  0  0  0  0
   21.0009   14.6386    1.3299 H   0  0  0  0  0
   21.3561   14.3600    3.7473 H   0  0  0  0  0
   19.8509   17.3509    3.7273 H   0  0  0  0  0
   21.5594   11.8062    0.4918 H   0  0  0  0  0
   21.5688   13.2584   -0.2772 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 10 47  1  0  0  0
 11 12  1  0  0  0
 11 48  1  0  0  0
 11 49  1  0  0  0
 12 13  1  0  0  0
 12 50  1  0  0  0
 12 51  1  0  0  0
 13 14  1  0  0  0
 13 52  1  0  0  0
 13 53  1  0  0  0
 14 15  1  0  0  0
 14 54  1  0  0  0
 14 55  1  0  0  0
 15 16  1  0  0  0
 15 56  1  0  0  0
 15 57  1  0  0  0
 16 17  1  0  0  0
 16 58  1  0  0  0
 16 59  1  0  0  0
 17 18  1  0  0  0
 17 60  1  0  0  0
 17 61  1  0  0  0
 18 19  1  0  0  0
 18 62  1  0  0  0
 18 63  1  0  0  0
 19 26  1  0  0  0
 19 20  1  0  0  0
 19 64  1  0  0  0
 20 21  1  0  0  0
 20 65  1  0  0  0
 20 66  1  0  0  0
 21 22  1  0  0  0
 21 67  1  0  0  0
 21 68  1  0  0  0
 22 25  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 69  1  0  0  0
 25 70  1  0  0  0
 26 71  1  0  0  0
 26 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL117569

>  <PubChem CID>
10216035

>  <Formula>
C21H46NO3P

>  <Molecular Weight>
391.577000

>  <IUPAC Name>
3-aminohenicosylphosphonic acid

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCCCCCCCCCCCCCCC(CCP(=O)(O)O)N

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCCCCC(CCP(=O)(O)O)N

>  <InChI Std. ID>
InChI=1S/C21H46NO3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(22)19-20-26(23,24)25/h21H,2-20,22H2,1H3,(H2,23,24,25)

>  <InChI Key>
CAOOOKGAJKEHGA-UHFFFAOYSA-N

