
 CHEMBL91283

115115  0  0  0  0  0  0  0  0999 V2000
    1.0000    0.0000    0.0000 C   0  0  0  0  0
    2.5200    0.0000    0.0000 C   0  0  0  0  0
    3.0274    1.4328    0.0000 C   0  0  0  0  0
    2.3396    2.2648   -1.6914 C   0  0  0  0  0
    2.6239    1.5325   -3.0232 C   0  0  0  0  0
    4.0698    1.5696   -3.5569 C   0  0  0  0  0
    4.6753    2.9765   -3.6782 C   0  0  0  0  0
    6.1998    2.9721   -3.9016 C   0  0  0  0  0
    7.0487    2.4637   -2.7546 C   0  0  0  0  0
    8.2710    1.8290   -3.0157 C   0  0  0  0  0
    9.0780    1.3546   -1.9721 C   0  0  0  0  0
    8.6751    1.4973   -0.6395 C   0  0  0  0  0
    7.4763    2.1664   -0.3780 C   0  0  0  0  0
    6.6887    2.6614   -1.4186 C   0  0  0  0  0
    9.5263    1.0324    0.5164 C   0  0  0  0  0
    9.8930   -0.4580    0.4904 C   0  0  0  0  0
   10.6211   -0.9559    1.7608 C   0  0  0  0  0
   11.9607   -0.2863    1.9499 C   0  0  0  0  0
   12.3308    0.6909    2.7994 C   0  0  0  0  0
   11.3398    1.5603    3.9257 P   0  0  0  0  0
    9.9661    2.0795    3.6502 O   0  0  0  0  0
   11.2729    0.6515    5.2498 O   0  0  0  0  0
   12.2754    2.7150    4.5375 O   0  0  0  0  0
    9.7615   -0.9160    2.9301 N   0  0  0  0  0
    1.0000    0.0000    0.0000 C   0  0  0  0  0
    2.5200    0.0000    0.0000 C   0  0  0  0  0
    3.0274    1.4328    0.0000 C   0  0  0  0  0
    3.0527    3.3705    0.5456 C   0  0  0  0  0
    3.9021    3.7212    1.7893 C   0  0  0  0  0
    3.2479    3.4541    3.1405 C   0  0  0  0  0
    4.2988    3.5658    4.2602 C   0  0  0  0  0
    3.8936    2.8583    5.5582 C   0  0  0  0  0
    4.0142    1.3474    5.5895 C   0  0  0  0  0
    3.8741    0.6884    6.8201 C   0  0  0  0  0
    3.9305   -0.7076    6.9022 C   0  0  0  0  0
    4.1038   -1.4785    5.7485 C   0  0  0  0  0
    4.2575   -0.8284    4.5221 C   0  0  0  0  0
    4.2327    0.5638    4.4504 C   0  0  0  0  0
    4.1533   -2.9838    5.8070 C   0  0  0  0  0
    5.5874   -3.4982    5.6561 C   0  0  0  0  0
    5.6860   -5.0294    5.6548 C   0  0  0  0  0
    4.8715   -5.7596    4.5498 C   0  0  0  0  0
    5.2338   -5.3349    3.1288 C   0  0  0  0  0
    4.1138   -6.0313    1.9433 P   0  0  0  0  0
    3.9273   -7.5113    1.9835 O   0  0  0  0  0
    2.7236   -5.2601    2.1406 O   0  0  0  0  0
    4.5664   -5.4911    0.5080 O   0  0  0  0  0
    5.1196   -7.1712    4.7167 O   0  0  0  0  0
    7.1101   -5.4022    5.5523 N   0  0  0  0  0
    0.6428   -1.0086    0.0000 H   0  0  0  0  0
    0.6296    0.5242   -0.8561 H   0  0  0  0  0
    0.6483    0.4977    0.8795 H   0  0  0  0  0
    2.8904   -0.5242   -0.8561 H   0  0  0  0  0
    2.8717   -0.4977    0.8795 H   0  0  0  0  0
    4.5089    1.8779    0.2248 H   0  0  0  0  0
    2.1010    1.8936    1.1592 H   0  0  0  0  0
    2.6968    3.2913   -1.7805 H   0  0  0  0  0
    1.2565    2.3788   -1.5447 H   0  0  0  0  0
    1.9847    1.9985   -3.7849 H   0  0  0  0  0
    2.2934    0.4914   -2.9569 H   0  0  0  0  0
    4.0705    1.1133   -4.5555 H   0  0  0  0  0
    4.7075    0.9188   -2.9525 H   0  0  0  0  0
    4.2010    3.4823   -4.5291 H   0  0  0  0  0
    4.4494    3.5927   -2.8057 H   0  0  0  0  0
    6.5207    4.0011   -4.1093 H   0  0  0  0  0
    6.4134    2.3833   -4.8024 H   0  0  0  0  0
    8.6126    1.7037   -4.0413 H   0  0  0  0  0
   10.0272    0.8822   -2.2115 H   0  0  0  0  0
    7.1451    2.3166    0.6479 H   0  0  0  0  0
    5.7835    3.2001   -1.1585 H   0  0  0  0  0
    8.9776    1.2440    1.4389 H   0  0  0  0  0
   10.4307    1.6517    0.5397 H   0  0  0  0  0
   10.5277   -0.6622   -0.3824 H   0  0  0  0  0
    8.9826   -1.0557    0.3449 H   0  0  0  0  0
   10.8400   -2.0199    1.5976 H   0  0  0  0  0
   12.7333   -0.6775    1.2873 H   0  0  0  0  0
   13.3684    1.0000    2.7444 H   0  0  0  0  0
   10.6233    1.0438    5.8670 H   0  0  0  0  0
   13.1887    2.4318    4.7174 H   0  0  0  0  0
   10.2775   -1.1771    3.7692 H   0  0  0  0  0
    9.3638    0.0107    3.0854 H   0  0  0  0  0
    0.6428   -1.0086    0.0000 H   0  0  0  0  0
    0.6296    0.5242   -0.8561 H   0  0  0  0  0
    0.6483    0.4977    0.8795 H   0  0  0  0  0
    2.8904   -0.5242   -0.8561 H   0  0  0  0  0
    2.8717   -0.4977    0.8795 H   0  0  0  0  0
    3.7574    1.1635    1.3577 H   0  0  0  0  0
    4.1223    1.2738   -1.0928 H   0  0  0  0  0
    2.0188    3.7479    0.5897 H   0  0  0  0  0
    3.5795    3.8909   -0.2673 H   0  0  0  0  0
    4.1394    4.7925    1.7394 H   0  0  0  0  0
    4.8707    3.2105    1.7311 H   0  0  0  0  0
    2.7679    2.4746    3.1481 H   0  0  0  0  0
    2.4514    4.1870    3.3153 H   0  0  0  0  0
    4.4500    4.6321    4.4732 H   0  0  0  0  0
    5.2725    3.1818    3.9301 H   0  0  0  0  0
    4.5375    3.2525    6.3554 H   0  0  0  0  0
    2.8618    3.1304    5.8114 H   0  0  0  0  0
    3.7267    1.2638    7.7316 H   0  0  0  0  0
    3.8301   -1.1857    7.8739 H   0  0  0  0  0
    4.4079   -1.4001    3.6086 H   0  0  0  0  0
    4.3903    1.0126    3.4771 H   0  0  0  0  0
    3.5082   -3.3736    5.0111 H   0  0  0  0  0
    3.7251   -3.3388    6.7523 H   0  0  0  0  0
    6.1890   -3.1007    6.4860 H   0  0  0  0  0
    6.0429   -3.0906    4.7443 H   0  0  0  0  0
    5.3332   -5.4066    6.6238 H   0  0  0  0  0
    3.8008   -5.6130    4.7270 H   0  0  0  0  0
    6.2442   -5.6717    2.8756 H   0  0  0  0  0
    5.2015   -4.2475    3.0189 H   0  0  0  0  0
    1.9828   -5.6750    1.6585 H   0  0  0  0  0
    4.1378   -5.9459   -0.2398 H   0  0  0  0  0
    4.6471   -7.6575    4.0103 H   0  0  0  0  0
    7.1406   -6.4235    5.4725 H   0  0  0  0  0
    7.5843   -5.1692    6.4226 H   0  0  0  0  0
  1  2  1  0  0  0
  1 50  1  0  0  0
  1 51  1  0  0  0
  1 52  1  0  0  0
  2  3  1  0  0  0
  2 53  1  0  0  0
  2 54  1  0  0  0
  3  4  1  0  0  0
  3 55  1  0  0  0
  3 56  1  0  0  0
  4  5  1  0  0  0
  4 57  1  0  0  0
  4 58  1  0  0  0
  5  6  1  0  0  0
  5 59  1  0  0  0
  5 60  1  0  0  0
  6  7  1  0  0  0
  6 61  1  0  0  0
  6 62  1  0  0  0
  7  8  1  0  0  0
  7 63  1  0  0  0
  7 64  1  0  0  0
  8  9  1  0  0  0
  8 65  1  0  0  0
  8 66  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 67  1  0  0  0
 11 12  2  0  0  0
 11 68  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 69  1  0  0  0
 14 70  1  0  0  0
 15 16  1  0  0  0
 15 71  1  0  0  0
 15 72  1  0  0  0
 16 17  1  0  0  0
 16 73  1  0  0  0
 16 74  1  0  0  0
 17 24  1  0  0  0
 17 18  1  0  0  0
 17 75  1  0  0  0
 18 19  2  0  0  0
 18 76  1  0  0  0
 19 20  1  0  0  0
 19 77  1  0  0  0
 20 23  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 78  1  0  0  0
 23 79  1  0  0  0
 24 80  1  0  0  0
 24 81  1  0  0  0
 25 26  1  0  0  0
 25 82  1  0  0  0
 25 83  1  0  0  0
 25 84  1  0  0  0
 26 27  1  0  0  0
 26 85  1  0  0  0
 26 86  1  0  0  0
 27 28  1  0  0  0
 27 87  1  0  0  0
 27 88  1  0  0  0
 28 29  1  0  0  0
 28 89  1  0  0  0
 28 90  1  0  0  0
 29 30  1  0  0  0
 29 91  1  0  0  0
 29 92  1  0  0  0
 30 31  1  0  0  0
 30 93  1  0  0  0
 30 94  1  0  0  0
 31 32  1  0  0  0
 31 95  1  0  0  0
 31 96  1  0  0  0
 32 33  1  0  0  0
 32 97  1  0  0  0
 32 98  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 99  1  0  0  0
 35 36  2  0  0  0
 35100  1  0  0  0
 36 37  1  0  0  0
 36 39  1  0  0  0
 37 38  2  0  0  0
 37101  1  0  0  0
 38102  1  0  0  0
 39 40  1  0  0  0
 39103  1  0  0  0
 39104  1  0  0  0
 40 41  1  0  0  0
 40105  1  0  0  0
 40106  1  0  0  0
 41 49  1  0  0  0
 41 42  1  0  0  0
 41107  1  0  0  0
 42 48  1  0  0  0
 42 43  1  0  0  0
 42108  1  0  0  0
 43 44  1  0  0  0
 43109  1  0  0  0
 43110  1  0  0  0
 44 47  1  0  0  0
 44 46  1  0  0  0
 44 45  2  0  0  0
 46111  1  0  0  0
 47112  1  0  0  0
 48113  1  0  0  0
 49114  1  0  0  0
 49115  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL91283

>  <PubChem CID>
44341399

>  <Formula>
C38H66N2O7P2

>  <Molecular Weight>
724.901000

>  <IUPAC Name>
[3-amino-2-hydroxy-5-(4-octylphenyl)pentyl]phosphonic acid;[(E)-3-amino-5-(4-octylphenyl)pent-1-enyl]phosphonic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
9

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

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

>  <InChI Std. ID>
InChI=1S/C19H34NO4P.C19H32NO3P/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;1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20)15-16-24(21,22)23/h9-12,18-19,21H,2-8,13-15,20H2,1H3,(H2,22,23,24);9-12,15-16,19H,2-8,13-14,20H2,1H3,(H2,21,22,23)/b;16-15+

>  <InChI Key>
CPLKYWSCGUMTQY-ZICVVLIHSA-N

