
 CHEMBL360727

 93 94  0  0  0  0  0  0  0  0999 V2000
   13.4513   -4.2315   -2.1536 C   0  0  0  0  0
   12.3785   -3.1609   -2.2723 C   0  0  0  0  0
   12.6932   -1.9532   -1.3903 C   0  0  0  0  0
   11.6093   -0.8804   -1.5083 C   0  0  0  0  0
   11.9357    0.3338   -0.6385 C   0  0  0  0  0
   10.8615    1.4161   -0.7618 C   0  0  0  0  0
   11.2055    2.6295    0.1024 C   0  0  0  0  0
   10.1666    3.7423   -0.0465 C   0  0  0  0  0
   10.5334    4.9186    0.8120 C   0  0  0  0  0
   10.9618    6.0946    0.3278 C   0  0  0  0  0
   11.3857    7.2457    1.1946 C   0  0  0  0  0
   12.8952    7.4646    1.0882 C   0  0  0  0  0
   13.3728    8.5874    2.0111 C   0  0  0  0  0
   14.8762    8.8157    1.8478 C   0  0  0  0  0
   15.3887    9.9274    2.7693 C   0  0  0  0  0
   16.8649   10.2582    2.5206 C   0  0  0  0  0
   17.0678   11.0668    1.2372 C   0  0  0  0  0
   18.5209   11.1398    0.8194 C   0  0  0  0  0
   19.4466   10.9524    1.6090 O   0  0  0  0  0
   18.8288   11.4846   -0.4647 N   0  0  0  0  0
   17.9860   11.6291   -1.6657 C   0  0  0  0  0
   17.4740   10.2557   -2.1571 C   0  0  0  0  0
   16.8746   10.2525   -3.5420 C   0  0  0  0  0
   17.7012   10.2919   -4.6726 C   0  0  0  0  0
   17.1474   10.2545   -5.9531 C   0  0  0  0  0
   15.7652   10.1976   -6.1145 C   0  0  0  0  0
   14.9326   10.1357   -4.9991 C   0  0  0  0  0
   15.4853   10.1747   -3.7167 C   0  0  0  0  0
   15.2921   10.1247   -7.3961 O   0  0  0  0  0
   14.3612   11.1587   -7.7314 C   0  0  0  0  0
   15.0758   12.3692   -8.2635 C   0  0  0  0  0
   15.3586   12.5002   -9.6182 C   0  0  0  0  0
   15.9984   13.5618  -10.1607 N   0  0  0  0  0
   16.3947   14.5317   -9.3091 C   0  0  0  0  0
   16.1813   14.4896   -7.9420 C   0  0  0  0  0
   15.5141   13.3890   -7.4146 C   0  0  0  0  0
   16.8791   12.6847   -1.4918 C   0  0  0  0  0
   16.6028   13.3271   -2.7287 O   0  0  0  0  0
   15.5514   14.5270   -2.6729 P   0  0  0  0  0
   14.2650   14.2565   -1.9742 O   0  0  0  0  0
   16.3754   15.7811   -2.1386 O   0  0  0  0  0
   15.3173   14.9480   -4.1940 O   0  0  0  0  0
   13.2092   -5.0835   -2.7965 H   0  0  0  0  0
   13.5308   -4.5945   -1.1239 H   0  0  0  0  0
   14.4287   -3.8433   -2.4578 H   0  0  0  0  0
   11.4102   -3.5884   -1.9874 H   0  0  0  0  0
   12.2991   -2.8461   -3.3194 H   0  0  0  0  0
   13.6627   -1.5300   -1.6805 H   0  0  0  0  0
   12.7808   -2.2735   -0.3449 H   0  0  0  0  0
   10.6419   -1.2997   -1.2065 H   0  0  0  0  0
   11.5143   -0.5674   -2.5552 H   0  0  0  0  0
   12.9072    0.7468   -0.9368 H   0  0  0  0  0
   12.0256    0.0225    0.4094 H   0  0  0  0  0
    9.8899    1.0099   -0.4560 H   0  0  0  0  0
   10.7695    1.7244   -1.8103 H   0  0  0  0  0
   12.1948    3.0105   -0.1827 H   0  0  0  0  0
   11.2737    2.3214    1.1537 H   0  0  0  0  0
    9.1772    3.3799    0.2563 H   0  0  0  0  0
   10.0884    4.0393   -1.0994 H   0  0  0  0  0
   10.4633    4.7717    1.8881 H   0  0  0  0  0
   11.0427    6.2391   -0.7479 H   0  0  0  0  0
   11.1081    7.0669    2.2403 H   0  0  0  0  0
   10.8504    8.1465    0.8721 H   0  0  0  0  0
   13.1599    7.7042    0.0501 H   0  0  0  0  0
   13.4240    6.5374    1.3451 H   0  0  0  0  0
   13.1463    8.3328    3.0532 H   0  0  0  0  0
   12.8330    9.5124    1.7755 H   0  0  0  0  0
   15.0794    9.0580    0.7997 H   0  0  0  0  0
   15.4168    7.8869    2.0688 H   0  0  0  0  0
   15.2723    9.6011    3.8101 H   0  0  0  0  0
   14.7816   10.8326    2.6487 H   0  0  0  0  0
   17.4503    9.3310    2.4886 H   0  0  0  0  0
   17.2482   10.8396    3.3683 H   0  0  0  0  0
   16.7066   12.0902    1.3892 H   0  0  0  0  0
   16.4851   10.6218    0.4356 H   0  0  0  0  0
   19.8323   11.4917   -0.6139 H   0  0  0  0  0
   18.6807   12.0103   -2.4265 H   0  0  0  0  0
   16.7464    9.8333   -1.4565 H   0  0  0  0  0
   18.3075    9.5392   -2.1524 H   0  0  0  0  0
   18.7827   10.3345   -4.5665 H   0  0  0  0  0
   17.7937   10.2731   -6.8267 H   0  0  0  0  0
   13.8578   10.0315   -5.1111 H   0  0  0  0  0
   14.8217   10.1235   -2.8559 H   0  0  0  0  0
   13.6969   11.4350   -6.9034 H   0  0  0  0  0
   13.7025   10.7546   -8.5100 H   0  0  0  0  0
   15.0711   11.7324  -10.3320 H   0  0  0  0  0
   16.9106   15.3692   -9.7696 H   0  0  0  0  0
   16.5310   15.2895   -7.2993 H   0  0  0  0  0
   15.3519   13.3223   -6.3418 H   0  0  0  0  0
   17.2031   13.4537   -0.7811 H   0  0  0  0  0
   15.9558   12.2364   -1.1116 H   0  0  0  0  0
   17.0934   16.0156   -2.7535 H   0  0  0  0  0
   14.3667   15.1256   -4.3309 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
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 20 21  1  0  0  0
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 29 30  1  0  0  0
 30 31  1  0  0  0
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 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
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 33 34  2  0  0  0
 34 35  1  0  0  0
 34 87  1  0  0  0
 35 36  2  0  0  0
 35 88  1  0  0  0
 36 89  1  0  0  0
 37 38  1  0  0  0
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 37 91  1  0  0  0
 38 39  1  0  0  0
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 39 40  2  0  0  0
 41 92  1  0  0  0
 42 93  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL360727

>  <PubChem CID>
44392762

>  <Formula>
C33H51N2O6P

>  <Molecular Weight>
602.753000

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

>  <XlogP>
7.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C33H51N2O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-33(36)35-31(28-41-42(37,38)39)25-29-20-22-32(23-21-29)40-27-30-18-17-24-34-26-30/h9-10,17-18,20-24,26,31H,2-8,11-16,19,25,27-28H2,1H3,(H,35,36)(H2,37,38,39)/b10-9-/t31-/m0/s1

>  <InChI Key>
KMTDWYLEJRZIJN-KKUMVYOXSA-N

