
 CHEMBL328016

 94 95  0  0  0  0  0  0  0  0999 V2000
   11.6749   -4.0944    0.7795 C   0  0  0  0  0
   10.7464   -3.0554    0.1718 C   0  0  0  0  0
   11.0855   -1.6478    0.6607 C   0  0  0  0  0
   10.1445   -0.6067    0.0526 C   0  0  0  0  0
   10.4964    0.8032    0.5279 C   0  0  0  0  0
    9.5659    1.8486   -0.0892 C   0  0  0  0  0
    9.9433    3.2578    0.3679 C   0  0  0  0  0
    9.0653    4.3182   -0.2981 C   0  0  0  0  0
    9.4898    5.6953    0.1244 C   0  0  0  0  0
   10.2007    6.5213   -0.6579 C   0  0  0  0  0
   10.6785    7.8788   -0.2318 C   0  0  0  0  0
   12.1756    7.8455    0.0799 C   0  0  0  0  0
   12.7156    9.2409    0.3898 C   0  0  0  0  0
   14.1927    9.1866    0.7859 C   0  0  0  0  0
   14.7774   10.5917    0.9176 C   0  0  0  0  0
   16.2520   10.5569    1.3248 C   0  0  0  0  0
   16.8791   11.9436    1.2205 C   0  0  0  0  0
   18.3603   11.8788    0.9330 C   0  0  0  0  0
   19.1756   11.8076    1.8541 O   0  0  0  0  0
   18.8382   11.8908   -0.3405 N   0  0  0  0  0
   18.2012   11.8185   -1.6707 C   0  0  0  0  0
   17.6504   10.4057   -1.9537 C   0  0  0  0  0
   17.3882   10.0870   -3.4058 C   0  0  0  0  0
   18.4417   10.0104   -4.3265 C   0  0  0  0  0
   18.1925    9.6758   -5.6590 C   0  0  0  0  0
   16.8908    9.4234   -6.0857 C   0  0  0  0  0
   15.8400    9.4581   -5.1719 C   0  0  0  0  0
   16.0862    9.8008   -3.8405 C   0  0  0  0  0
   16.7290    9.0781   -7.3993 O   0  0  0  0  0
   15.7542    9.8584   -8.1002 C   0  0  0  0  0
   16.3738   11.1079   -8.6807 C   0  0  0  0  0
   16.8951   11.1090   -9.9815 C   0  0  0  0  0
   17.4750   12.2637  -10.5100 C   0  0  0  0  0
   17.5506   13.4230   -9.7405 C   0  0  0  0  0
   17.0525   13.4281   -8.4398 C   0  0  0  0  0
   16.4663   12.2771   -7.9119 C   0  0  0  0  0
   17.1653   12.9274   -1.9200 C   0  0  0  0  0
   17.1996   13.3582   -3.2741 O   0  0  0  0  0
   16.0279   14.3512   -3.7127 P   0  0  0  0  0
   14.6323   13.8678   -3.5199 O   0  0  0  0  0
   16.3731   15.7414   -3.0151 O   0  0  0  0  0
   16.3229   14.7068   -5.2387 O   0  0  0  0  0
   11.4176   -5.0930    0.4129 H   0  0  0  0  0
   11.5939   -4.1019    1.8712 H   0  0  0  0  0
   12.7174   -3.8929    0.5134 H   0  0  0  0  0
    9.7107   -3.3013    0.4332 H   0  0  0  0  0
   10.8246   -3.0985   -0.9208 H   0  0  0  0  0
   12.1220   -1.4068    0.3944 H   0  0  0  0  0
   11.0164   -1.6108    1.7547 H   0  0  0  0  0
    9.1091   -0.8401    0.3287 H   0  0  0  0  0
   10.2057   -0.6511   -1.0416 H   0  0  0  0  0
   11.5347    1.0312    0.2569 H   0  0  0  0  0
   10.4303    0.8514    1.6216 H   0  0  0  0  0
    8.5282    1.6349    0.1936 H   0  0  0  0  0
    9.6231    1.7889   -1.1829 H   0  0  0  0  0
   10.9970    3.4475    0.1247 H   0  0  0  0  0
    9.8504    3.3276    1.4591 H   0  0  0  0  0
    8.0147    4.1706   -0.0221 H   0  0  0  0  0
    9.1222    4.2169   -1.3889 H   0  0  0  0  0
    9.2181    6.0021    1.1325 H   0  0  0  0  0
   10.4859    6.2027   -1.6590 H   0  0  0  0  0
   10.1240    8.2289    0.6474 H   0  0  0  0  0
   10.4721    8.5906   -1.0399 H   0  0  0  0  0
   12.7265    7.4265   -0.7721 H   0  0  0  0  0
   12.3577    7.1817    0.9349 H   0  0  0  0  0
   12.1364    9.6954    1.2026 H   0  0  0  0  0
   12.5904    9.8795   -0.4933 H   0  0  0  0  0
   14.7571    8.6296    0.0278 H   0  0  0  0  0
   14.3011    8.6456    1.7335 H   0  0  0  0  0
   14.2079   11.1693    1.6555 H   0  0  0  0  0
   14.6713   11.1064   -0.0454 H   0  0  0  0  0
   16.7984    9.8303    0.7155 H   0  0  0  0  0
   16.3378   10.1979    2.3581 H   0  0  0  0  0
   16.7447   12.4812    2.1676 H   0  0  0  0  0
   16.3837   12.5615    0.4731 H   0  0  0  0  0
   19.8507   11.8172   -0.3383 H   0  0  0  0  0
   19.0386   11.9966   -2.3582 H   0  0  0  0  0
   16.7251   10.2553   -1.3910 H   0  0  0  0  0
   18.3529    9.6515   -1.5736 H   0  0  0  0  0
   19.4668   10.1970   -4.0153 H   0  0  0  0  0
   19.0137    9.6181   -6.3687 H   0  0  0  0  0
   14.8293    9.1998   -5.4715 H   0  0  0  0  0
   15.2519    9.8227   -3.1421 H   0  0  0  0  0
   14.8742   10.1104   -7.4965 H   0  0  0  0  0
   15.3743    9.2313   -8.9161 H   0  0  0  0  0
   16.8575   10.2074  -10.5887 H   0  0  0  0  0
   17.8756   12.2560  -11.5203 H   0  0  0  0  0
   18.0091   14.3191  -10.1499 H   0  0  0  0  0
   17.1342   14.3252   -7.8323 H   0  0  0  0  0
   16.0982   12.2876   -6.8884 H   0  0  0  0  0
   17.3867   13.8006   -1.2967 H   0  0  0  0  0
   16.1548   12.5794   -1.6822 H   0  0  0  0  0
   17.2142   16.0987   -3.3527 H   0  0  0  0  0
   15.4839   14.6903   -5.7382 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2  3  1  0  0  0
  2 46  1  0  0  0
  2 47  1  0  0  0
  3  4  1  0  0  0
  3 48  1  0  0  0
  3 49  1  0  0  0
  4  5  1  0  0  0
  4 50  1  0  0  0
  4 51  1  0  0  0
  5  6  1  0  0  0
  5 52  1  0  0  0
  5 53  1  0  0  0
  6  7  1  0  0  0
  6 54  1  0  0  0
  6 55  1  0  0  0
  7  8  1  0  0  0
  7 56  1  0  0  0
  7 57  1  0  0  0
  8  9  1  0  0  0
  8 58  1  0  0  0
  8 59  1  0  0  0
  9 10  2  0  0  0
  9 60  1  0  0  0
 10 11  1  0  0  0
 10 61  1  0  0  0
 11 12  1  0  0  0
 11 62  1  0  0  0
 11 63  1  0  0  0
 12 13  1  0  0  0
 12 64  1  0  0  0
 12 65  1  0  0  0
 13 14  1  0  0  0
 13 66  1  0  0  0
 13 67  1  0  0  0
 14 15  1  0  0  0
 14 68  1  0  0  0
 14 69  1  0  0  0
 15 16  1  0  0  0
 15 70  1  0  0  0
 15 71  1  0  0  0
 16 17  1  0  0  0
 16 72  1  0  0  0
 16 73  1  0  0  0
 17 18  1  0  0  0
 17 74  1  0  0  0
 17 75  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 76  1  0  0  0
 21 37  1  0  0  0
 21 22  1  0  0  0
 21 77  1  0  0  0
 22 23  1  0  0  0
 22 78  1  0  0  0
 22 79  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 80  1  0  0  0
 25 26  2  0  0  0
 25 81  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 82  1  0  0  0
 28 83  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 84  1  0  0  0
 30 85  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 86  1  0  0  0
 33 34  2  0  0  0
 33 87  1  0  0  0
 34 35  1  0  0  0
 34 88  1  0  0  0
 35 36  2  0  0  0
 35 89  1  0  0  0
 36 90  1  0  0  0
 37 38  1  0  0  0
 37 91  1  0  0  0
 37 92  1  0  0  0
 38 39  1  0  0  0
 39 42  1  0  0  0
 39 41  1  0  0  0
 39 40  2  0  0  0
 41 93  1  0  0  0
 42 94  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL328016

>  <PubChem CID>
9960370

>  <Formula>
C34H52NO6P

>  <Molecular Weight>
601.765000

>  <IUPAC Name>
[(2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-(4-phenylmethoxyphenyl)propyl] dihydrogen phosphate

>  <XlogP>
8.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCCCCC=CCCCCCCCC(=O)NC(CC1=CC=C(C=C1)OCC2=CC=CC=C2)COP(=O)(O)O

>  <Isomeric SMILES>
CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC1=CC=C(C=C1)OCC2=CC=CC=C2)COP(=O)(O)O

>  <InChI Std. ID>
InChI=1S/C34H52NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-34(36)35-32(29-41-42(37,38)39)27-30-23-25-33(26-24-30)40-28-31-20-17-16-18-21-31/h9-10,16-18,20-21,23-26,32H,2-8,11-15,19,22,27-29H2,1H3,(H,35,36)(H2,37,38,39)/b10-9-/t32-/m0/s1

>  <InChI Key>
NJLPYJKKKSBCSK-WDCKUFQWSA-N

