
 CHEMBL333335

 59 59  0  0  0  0  0  0  0  0999 V2000
    4.4574   -0.6165    6.4056 C   0  0  0  0  0
    5.7368    0.1395    6.0888 C   0  0  0  0  0
    5.4460    1.5371    5.5415 C   0  0  0  0  0
    6.7450    2.2711    5.2065 C   0  0  0  0  0
    6.4736    3.6474    4.5978 C   0  0  0  0  0
    7.7506    4.4499    4.3243 C   0  0  0  0  0
    8.6497    3.8160    3.2586 C   0  0  0  0  0
    9.9370    4.6008    3.0040 C   0  0  0  0  0
    9.7021    5.9878    2.4136 C   0  0  0  0  0
   10.9776    6.5666    2.1350 O   0  0  0  0  0
   10.9787    7.8452    1.6485 C   0  0  0  0  0
    9.8495    8.6012    1.3318 C   0  0  0  0  0
    9.9905    9.9007    0.8350 C   0  0  0  0  0
   11.2610   10.4586    0.6397 C   0  0  0  0  0
   12.3895    9.7013    0.9749 C   0  0  0  0  0
   12.2456    8.4024    1.4681 C   0  0  0  0  0
   11.4057   11.8584    0.0972 C   0  0  0  0  0
   11.4698   12.8412    1.1799 N   0  0  0  0  0
   11.4449   14.1971    0.6316 C   0  0  0  0  0
   11.4509   15.2243    1.7644 C   0  0  0  0  0
   11.5391   16.6551    1.2406 C   0  0  0  0  0
   10.1537   17.2017    0.2735 P   0  0  0  0  0
    9.8290   16.4857   -0.9933 O   0  0  0  0  0
    8.9056   17.2485    1.2739 O   0  0  0  0  0
   10.3974   18.7635    0.0198 O   0  0  0  0  0
    4.6934   -1.6186    6.7771 H   0  0  0  0  0
    3.8337   -0.7238    5.5123 H   0  0  0  0  0
    3.8748   -0.0972    7.1728 H   0  0  0  0  0
    6.3176   -0.4322    5.3555 H   0  0  0  0  0
    6.3463    0.2148    6.9967 H   0  0  0  0  0
    4.8746    2.1132    6.2795 H   0  0  0  0  0
    4.8252    1.4574    4.6406 H   0  0  0  0  0
    7.3228    1.6591    4.5059 H   0  0  0  0  0
    7.3484    2.3834    6.1154 H   0  0  0  0  0
    5.8450    4.2269    5.2858 H   0  0  0  0  0
    5.9042    3.5371    3.6669 H   0  0  0  0  0
    8.3125    4.5750    5.2577 H   0  0  0  0  0
    7.4467    5.4520    4.0000 H   0  0  0  0  0
    8.0918    3.7092    2.3206 H   0  0  0  0  0
    8.9405    2.8076    3.5714 H   0  0  0  0  0
   10.5728    4.0268    2.3175 H   0  0  0  0  0
   10.5150    4.6909    3.9323 H   0  0  0  0  0
    9.1660    6.6125    3.1363 H   0  0  0  0  0
    9.1222    5.8963    1.4873 H   0  0  0  0  0
    8.8453    8.2117    1.4562 H   0  0  0  0  0
    9.0985   10.4749    0.5947 H   0  0  0  0  0
   13.3854   10.1208    0.8536 H   0  0  0  0  0
   13.1302    7.8214    1.7177 H   0  0  0  0  0
   10.5578   12.0643   -0.5688 H   0  0  0  0  0
   12.3107   11.9138   -0.5202 H   0  0  0  0  0
   10.6693   12.7025    1.7957 H   0  0  0  0  0
   10.5444   14.3235    0.0243 H   0  0  0  0  0
   12.3197   14.3545   -0.0100 H   0  0  0  0  0
   12.3069   15.0409    2.4259 H   0  0  0  0  0
   10.5429   15.1139    2.3694 H   0  0  0  0  0
   12.4510   16.7694    0.6442 H   0  0  0  0  0
   11.6426   17.3296    2.0985 H   0  0  0  0  0
    8.0552   17.3920    0.8218 H   0  0  0  0  0
    9.8025   19.1366   -0.6563 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 13 14  2  0  0  0
 13 46  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 47  1  0  0  0
 16 48  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 18 51  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 19 53  1  0  0  0
 20 21  1  0  0  0
 20 54  1  0  0  0
 20 55  1  0  0  0
 21 22  1  0  0  0
 21 56  1  0  0  0
 21 57  1  0  0  0
 22 25  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 58  1  0  0  0
 25 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL333335

>  <PubChem CID>
10172546

>  <Formula>
C19H34NO4P

>  <Molecular Weight>
371.458000

>  <IUPAC Name>
3-[(4-nonoxyphenyl)methylamino]propylphosphonic acid

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCCCCCOC1=CC=C(C=C1)CNCCCP(=O)(O)O

>  <Isomeric SMILES>
CCCCCCCCCOC1=CC=C(C=C1)CNCCCP(=O)(O)O

>  <InChI Std. ID>
InChI=1S/C19H34NO4P/c1-2-3-4-5-6-7-8-15-24-19-12-10-18(11-13-19)17-20-14-9-16-25(21,22)23/h10-13,20H,2-9,14-17H2,1H3,(H2,21,22,23)

>  <InChI Key>
MMKMRZFTPGRQEQ-UHFFFAOYSA-N

