
 CHEMBL117973

 63 62  0  0  0  0  0  0  0  0999 V2000
    0.9051   -0.1922   -0.0334 C   0  0  0  0  0
    2.4218   -0.1390    0.0567 C   0  0  0  0  0
    2.9395    1.2962   -0.0369 C   0  0  0  0  0
    4.4657    1.3404    0.0440 C   0  0  0  0  0
    4.9881    2.7760   -0.0309 C   0  0  0  0  0
    6.5156    2.8112    0.0346 C   0  0  0  0  0
    7.0451    4.2447   -0.0214 C   0  0  0  0  0
    8.5734    4.2707    0.0276 C   0  0  0  0  0
    9.1085    5.7025   -0.0103 C   0  0  0  0  0
   10.6375    5.7237    0.0209 C   0  0  0  0  0
   11.1727    7.1556   -0.0014 C   0  0  0  0  0
   12.7021    7.1798    0.0071 C   0  0  0  0  0
   13.2298    8.6147   -0.0039 C   0  0  0  0  0
   14.7594    8.6513   -0.0239 C   0  0  0  0  0
   15.2698   10.0937   -0.0253 C   0  0  0  0  0
   16.7323   10.1081   -0.0564 N   0  0  0  0  0
   17.2437   11.4759   -0.0433 C   0  0  0  0  0
   18.7701   11.4616   -0.0992 C   0  0  0  0  0
   19.3361   12.8755   -0.0360 C   0  0  0  0  0
   21.1135   12.9308   -0.1260 P   0  0  0  0  0
   21.8711   12.1477    0.8892 O   0  0  0  0  0
   21.4820   12.5749   -1.6440 O   0  0  0  0  0
   21.4788   14.4898   -0.1136 O   0  0  0  0  0
    0.5574   -1.2271    0.0413 H   0  0  0  0  0
    0.5547    0.2161   -0.9866 H   0  0  0  0  0
    0.4436    0.3809    0.7769 H   0  0  0  0  0
    2.8514   -0.7437   -0.7506 H   0  0  0  0  0
    2.7416   -0.5886    1.0040 H   0  0  0  0  0
    2.5098    1.8953    0.7751 H   0  0  0  0  0
    2.6084    1.7462   -0.9808 H   0  0  0  0  0
    4.8935    0.7504   -0.7758 H   0  0  0  0  0
    4.7977    0.8785    0.9819 H   0  0  0  0  0
    4.5702    3.3627    0.7960 H   0  0  0  0  0
    4.6495    3.2435   -0.9633 H   0  0  0  0  0
    6.9315    2.2330   -0.7996 H   0  0  0  0  0
    6.8550    2.3316    0.9609 H   0  0  0  0  0
    6.6394    4.8194    0.8201 H   0  0  0  0  0
    6.6986    4.7300   -0.9419 H   0  0  0  0  0
    8.9770    3.7049   -0.8210 H   0  0  0  0  0
    8.9207    3.7739    0.9417 H   0  0  0  0  0
    8.7147    6.2644    0.8454 H   0  0  0  0  0
    8.7528    6.2046   -0.9183 H   0  0  0  0  0
   11.0296    5.1706   -0.8413 H   0  0  0  0  0
   10.9948    5.2124    0.9230 H   0  0  0  0  0
   10.7911    7.7033    0.8689 H   0  0  0  0  0
   10.8031    7.6721   -0.8957 H   0  0  0  0  0
   13.0827    6.6402   -0.8685 H   0  0  0  0  0
   13.0746    6.6578    0.8968 H   0  0  0  0  0
   12.8609    9.1471    0.8813 H   0  0  0  0  0
   12.8402    9.1421   -0.8834 H   0  0  0  0  0
   15.1254    8.1241   -0.9139 H   0  0  0  0  0
   15.1511    8.1192    0.8521 H   0  0  0  0  0
   14.9098   10.6047    0.8757 H   0  0  0  0  0
   14.8688   10.6225   -0.8985 H   0  0  0  0  0
   17.0643    9.6126   -0.8833 H   0  0  0  0  0
   16.9184   11.9866    0.8709 H   0  0  0  0  0
   16.8536   12.0358   -0.9018 H   0  0  0  0  0
   19.1122   10.9753   -1.0208 H   0  0  0  0  0
   19.1759   10.8754    0.7345 H   0  0  0  0  0
   19.0261   13.3489    0.9028 H   0  0  0  0  0
   18.9197   13.4803   -0.8497 H   0  0  0  0  0
   20.7930   12.7721   -2.3036 H   0  0  0  0  0
   22.4454   14.6137   -0.0380 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
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 18 19  1  0  0  0
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 19 20  1  0  0  0
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 19 61  1  0  0  0
 20 23  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 62  1  0  0  0
 23 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL117973

>  <PubChem CID>
44344404

>  <Formula>
C18H40NO3P

>  <Molecular Weight>
349.496000

>  <IUPAC Name>
3-(pentadecylamino)propylphosphonic acid

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCCCCCCCCCCCNCCCP(=O)(O)O

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCNCCCP(=O)(O)O

>  <InChI Std. ID>
InChI=1S/C18H40NO3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-23(20,21)22/h19H,2-18H2,1H3,(H2,20,21,22)

>  <InChI Key>
AFPYVDIMHNINIS-UHFFFAOYSA-N

