
 SCHEMBL14338632

 59 59  0  0  0  0  0  0  0  0999 V2000
    3.1365   -2.7056   -0.2414 C   0  0  0  0  0
    4.2165   -2.7966   -1.3067 C   0  0  0  0  0
    4.7883   -1.4390   -1.7238 C   0  0  0  0  0
    5.5482   -0.7239   -0.6036 C   0  0  0  0  0
    6.2643    0.5257   -1.1282 C   0  0  0  0  0
    6.9920    1.2696   -0.0065 C   0  0  0  0  0
    7.7666    2.4828   -0.5355 C   0  0  0  0  0
    8.4620    3.2257    0.6075 C   0  0  0  0  0
    9.2985    4.3924    0.1408 C   0  0  0  0  0
    8.7665    5.6855    0.0982 C   0  0  0  0  0
    9.5703    6.7759   -0.2535 C   0  0  0  0  0
   10.9206    6.5937   -0.5817 C   0  0  0  0  0
   11.4405    5.2930   -0.5780 C   0  0  0  0  0
   10.6377    4.2043   -0.2226 C   0  0  0  0  0
   11.8216    7.7738   -0.8678 C   0  0  0  0  0
   11.4324    8.5527   -2.1288 C   0  0  0  0  0
   12.3061    9.7992   -2.3445 C   0  0  0  0  0
   13.8338    9.5570   -2.5279 C   0  0  0  0  0
   14.1956    8.6591   -3.7043 C   0  0  0  0  0
   15.8730    8.0737   -3.7365 P   0  0  0  0  0
   16.2219    7.0950   -4.8106 O   0  0  0  0  0
   16.8486    9.3387   -3.7604 O   0  0  0  0  0
   16.1727    7.4624   -2.2858 O   0  0  0  0  0
   14.4179   10.8526   -2.7448 O   0  0  0  0  0
   11.8032   10.5825   -3.4981 N   0  0  0  0  0
    2.7222   -3.7001   -0.0416 H   0  0  0  0  0
    2.3164   -2.0577   -0.5667 H   0  0  0  0  0
    3.5330   -2.3169    0.7014 H   0  0  0  0  0
    3.7894   -3.2804   -2.1939 H   0  0  0  0  0
    5.0247   -3.4470   -0.9516 H   0  0  0  0  0
    3.9783   -0.7952   -2.0887 H   0  0  0  0  0
    5.4665   -1.6032   -2.5707 H   0  0  0  0  0
    6.2845   -1.4067   -0.1628 H   0  0  0  0  0
    4.8529   -0.4363    0.1938 H   0  0  0  0  0
    5.5367    1.1968   -1.6005 H   0  0  0  0  0
    6.9852    0.2333   -1.9018 H   0  0  0  0  0
    7.6868    0.5858    0.4959 H   0  0  0  0  0
    6.2633    1.5979    0.7451 H   0  0  0  0  0
    7.0814    3.1619   -1.0586 H   0  0  0  0  0
    8.5083    2.1494   -1.2726 H   0  0  0  0  0
    9.1032    2.5331    1.1678 H   0  0  0  0  0
    7.7144    3.5829    1.3272 H   0  0  0  0  0
    7.7265    5.8587    0.3664 H   0  0  0  0  0
    9.1369    7.7729   -0.2402 H   0  0  0  0  0
   12.4845    5.1157   -0.8257 H   0  0  0  0  0
   11.0748    3.2083   -0.2045 H   0  0  0  0  0
   12.8569    7.4229   -0.9582 H   0  0  0  0  0
   11.7996    8.4383    0.0064 H   0  0  0  0  0
   10.3864    8.8750   -2.0429 H   0  0  0  0  0
   11.4679    7.8912   -3.0017 H   0  0  0  0  0
   12.1904   10.4571   -1.4726 H   0  0  0  0  0
   14.2635    9.1676   -1.6002 H   0  0  0  0  0
   14.0094    9.1752   -4.6526 H   0  0  0  0  0
   13.5734    7.7596   -3.6904 H   0  0  0  0  0
   17.7713    9.1263   -3.9851 H   0  0  0  0  0
   17.0087    6.9609   -2.2592 H   0  0  0  0  0
   13.7514   11.3431   -3.2723 H   0  0  0  0  0
   10.8510   10.8940   -3.2955 H   0  0  0  0  0
   11.7156    9.9735   -4.3133 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  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
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 11 12  2  0  0  0
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 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
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 15 16  1  0  0  0
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 15 48  1  0  0  0
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 20 22  1  0  0  0
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 25 59  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL14338632

>  <PubChem CID>
10172545

>  <Formula>
C19H34NO4P

>  <Molecular Weight>
371.458000

>  <IUPAC Name>
[3-amino-2-hydroxy-5-(4-octylphenyl)pentyl]phosphonic acid

>  <XlogP>
1.0

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCCCCC1=CC=C(C=C1)CCC(C(CP(=O)(O)O)O)N

>  <Isomeric SMILES>
CCCCCCCCC1=CC=C(C=C1)CCC(C(CP(=O)(O)O)O)N

>  <InChI Std. ID>
InChI=1S/C19H34NO4P/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-14-18(20)19(21)15-25(22,23)24/h9-12,18-19,21H,2-8,13-15,20H2,1H3,(H2,22,23,24)

>  <InChI Key>
BGPIKLDZOZBUEW-UHFFFAOYSA-N

