
 CHEMBL227530

 56 56  0  0  0  0  0  0  0  0999 V2000
   14.4087    1.4725   -2.1672 C   0  0  0  0  0
   13.5358    0.3173   -1.6990 C   0  0  0  0  0
   12.0355    0.5903   -1.8337 C   0  0  0  0  0
   11.5497    1.7326   -0.9409 C   0  0  0  0  0
   10.0438    1.9652   -1.0886 C   0  0  0  0  0
    9.5967    3.1506   -0.2312 C   0  0  0  0  0
    8.1320    3.5202   -0.4831 C   0  0  0  0  0
    7.6288    4.6466    0.4285 C   0  0  0  0  0
    8.3584    5.9551    0.2458 C   0  0  0  0  0
    8.0314    6.8291   -0.7957 C   0  0  0  0  0
    8.7346    8.0296   -0.9628 C   0  0  0  0  0
    9.7744    8.3786   -0.0921 C   0  0  0  0  0
   10.1052    7.4992    0.9387 C   0  0  0  0  0
    9.4036    6.3019    1.1080 C   0  0  0  0  0
   10.4474    9.5985   -0.3264 N   0  0  0  0  0
   11.4320   10.1672    0.4627 C   0  0  0  0  0
   11.8182    9.7546    1.5575 O   0  0  0  0  0
   12.0527   11.4475   -0.1461 C   0  0  0  0  0
   11.1628   12.6615    0.1451 C   0  0  0  0  0
   11.7440   13.9838   -0.3575 C   0  0  0  0  0
   11.8471   14.1312   -2.1292 P   0  0  0  0  0
   12.5455   13.0596   -2.8918 O   0  0  0  0  0
   10.3235   14.3124   -2.5931 O   0  0  0  0  0
   12.3975   15.6098   -2.4033 O   0  0  0  0  0
   13.3961   11.6566    0.4355 N   0  0  0  0  0
   15.4628    1.1776   -2.1524 H   0  0  0  0  0
   14.3033    2.3455   -1.5164 H   0  0  0  0  0
   14.1540    1.7697   -3.1894 H   0  0  0  0  0
   13.7795    0.0760   -0.6579 H   0  0  0  0  0
   13.7820   -0.5687   -2.2963 H   0  0  0  0  0
   11.4917   -0.3258   -1.5721 H   0  0  0  0  0
   11.7977    0.8113   -2.8814 H   0  0  0  0  0
   12.0754    2.6577   -1.2023 H   0  0  0  0  0
   11.7876    1.5094    0.1062 H   0  0  0  0  0
    9.4945    1.0640   -0.7910 H   0  0  0  0  0
    9.8053    2.1598   -2.1411 H   0  0  0  0  0
   10.2365    4.0100   -0.4608 H   0  0  0  0  0
    9.7430    2.9098    0.8289 H   0  0  0  0  0
    7.5046    2.6359   -0.3149 H   0  0  0  0  0
    8.0027    3.8061   -1.5341 H   0  0  0  0  0
    7.6957    4.3303    1.4774 H   0  0  0  0  0
    6.5604    4.8116    0.2391 H   0  0  0  0  0
    7.2265    6.5824   -1.4845 H   0  0  0  0  0
    8.4501    8.6850   -1.7816 H   0  0  0  0  0
   10.9200    7.7009    1.6263 H   0  0  0  0  0
    9.6961    5.6339    1.9156 H   0  0  0  0  0
   10.1754   10.1034   -1.1614 H   0  0  0  0  0
   12.1626   11.2882   -1.2217 H   0  0  0  0  0
   10.9930   12.7420    1.2273 H   0  0  0  0  0
   10.1765   12.5082   -0.3091 H   0  0  0  0  0
   12.7360   14.1568    0.0732 H   0  0  0  0  0
   11.1110   14.7996    0.0118 H   0  0  0  0  0
   10.2703   14.3464   -3.5686 H   0  0  0  0  0
   12.3787   16.2184   -1.6422 H   0  0  0  0  0
   13.9887   10.8776    0.1380 H   0  0  0  0  0
   13.3078   11.5052    1.4476 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
 10 43  1  0  0  0
 11 12  2  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 45  1  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 25  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 20 52  1  0  0  0
 21 24  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 53  1  0  0  0
 24 54  1  0  0  0
 25 55  1  0  0  0
 25 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL227530

>  <PubChem CID>
44422590

>  <Formula>
C18H31N2O4P

>  <Molecular Weight>
370.430000

>  <IUPAC Name>
[(3S)-3-amino-4-(4-octylanilino)-4-oxobutyl]phosphonic acid

>  <XlogP>
0.5

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCCCCC1=CC=C(C=C1)NC(=O)C(CCP(=O)(O)O)N

>  <Isomeric SMILES>
CCCCCCCCC1=CC=C(C=C1)NC(=O)[C@H](CCP(=O)(O)O)N

>  <InChI Std. ID>
InChI=1S/C18H31N2O4P/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)20-18(21)17(19)13-14-25(22,23)24/h9-12,17H,2-8,13-14,19H2,1H3,(H,20,21)(H2,22,23,24)/t17-/m0/s1

>  <InChI Key>
CSAPJUDXEBTDJR-KRWDZBQOSA-N

