
 CHEMBL94245

 95 96  0  0  0  0  0  0  0  0999 V2000
   17.0492    2.2297  -10.5749 C   0  0  0  0  0
   16.3952    3.1375   -9.5478 C   0  0  0  0  0
   17.1769    4.4387   -9.3614 C   0  0  0  0  0
   16.5190    5.3098   -8.2917 C   0  0  0  0  0
   17.3040    6.5983   -8.0370 C   0  0  0  0  0
   16.6464    7.4971   -6.9839 C   0  0  0  0  0
   16.5858    6.8477   -5.5990 C   0  0  0  0  0
   15.9354    7.7702   -4.5705 C   0  0  0  0  0
   15.8523    7.0944   -3.2323 C   0  0  0  0  0
   14.6981    6.7321   -2.6469 C   0  0  0  0  0
   14.6129    6.1118   -1.2804 C   0  0  0  0  0
   13.9507    7.0475   -0.2597 C   0  0  0  0  0
   14.7511    8.3382   -0.0738 C   0  0  0  0  0
   14.1658    9.2563    1.0015 C   0  0  0  0  0
   14.9233   10.5883    1.0936 C   0  0  0  0  0
   16.3774   10.4158    1.5389 C   0  0  0  0  0
   17.1722   11.7119    1.4325 C   0  0  0  0  0
   18.6516   11.3885    1.3830 C   0  0  0  0  0
   19.1907   10.9684    0.3664 O   0  0  0  0  0
   19.3173   11.5790    2.5707 N   0  0  0  0  0
   20.7463   11.2892    2.7474 C   0  0  0  0  0
   20.9867    9.7822    2.9976 C   0  0  0  0  0
   22.4282    9.4328    3.2957 C   0  0  0  0  0
   23.0317    9.8212    4.5039 C   0  0  0  0  0
   24.3826    9.5561    4.7381 C   0  0  0  0  0
   25.1230    8.9095    3.7546 C   0  0  0  0  0
   24.5403    8.4906    2.5624 C   0  0  0  0  0
   23.1936    8.7592    2.3321 C   0  0  0  0  0
   26.4535    8.5778    4.0033 O   0  0  0  0  0
   27.3565    9.4151    3.3730 C   0  0  0  0  0
   27.1351   10.5124    2.8803 O   0  0  0  0  0
   28.6901    8.7524    3.4368 C   0  0  0  0  0
   28.8061    7.3550    3.4274 C   0  0  0  0  0
   30.0659    6.7505    3.4806 C   0  0  0  0  0
   31.2231    7.5236    3.5880 C   0  0  0  0  0
   31.1056    8.9160    3.5214 C   0  0  0  0  0
   29.8481    9.5329    3.4604 C   0  0  0  0  0
   32.4802    6.9148    3.5221 N   0  0  0  0  0
   21.6249   11.8476    1.6055 C   0  0  0  0  0
   22.8980   12.2034    2.1304 O   0  0  0  0  0
   24.0362   12.5813    1.0762 P   0  0  0  0  0
   24.2779   11.6397   -0.0498 O   0  0  0  0  0
   23.6576   14.0758    0.6579 O   0  0  0  0  0
   25.3239   12.8473    1.9829 O   0  0  0  0  0
   16.4678    1.3094  -10.6890 H   0  0  0  0  0
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   16.3279    2.6041   -8.5921 H   0  0  0  0  0
   15.3701    3.3627   -9.8644 H   0  0  0  0  0
   17.2231    4.9856  -10.3106 H   0  0  0  0  0
   18.2081    4.2099   -9.0663 H   0  0  0  0  0
   16.4488    4.7242   -7.3692 H   0  0  0  0  0
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   17.3848    7.1628   -8.9742 H   0  0  0  0  0
   18.3266    6.3559   -7.7235 H   0  0  0  0  0
   15.6353    7.7657   -7.3133 H   0  0  0  0  0
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   17.6000    6.5814   -5.2757 H   0  0  0  0  0
   16.0076    5.9183   -5.6436 H   0  0  0  0  0
   14.9373    8.0665   -4.9157 H   0  0  0  0  0
   16.5209    8.6909   -4.4643 H   0  0  0  0  0
   16.7965    6.9255   -2.7174 H   0  0  0  0  0
   13.7544    6.9087   -3.1597 H   0  0  0  0  0
   15.6096    5.8272   -0.9204 H   0  0  0  0  0
   14.0331    5.1845   -1.3524 H   0  0  0  0  0
   13.8781    6.5224    0.7007 H   0  0  0  0  0
   12.9278    7.2839   -0.5755 H   0  0  0  0  0
   14.7926    8.8932   -1.0182 H   0  0  0  0  0
   15.7779    8.0605    0.1845 H   0  0  0  0  0
   14.1777    8.7523    1.9746 H   0  0  0  0  0
   13.1168    9.4691    0.7614 H   0  0  0  0  0
   14.4041   11.2474    1.7996 H   0  0  0  0  0
   14.8885   11.0844    0.1154 H   0  0  0  0  0
   16.8729    9.6560    0.9276 H   0  0  0  0  0
   16.4078   10.0474    2.5716 H   0  0  0  0  0
   16.9424   12.3795    2.2696 H   0  0  0  0  0
   16.9310   12.2569    0.5119 H   0  0  0  0  0
   18.7741   11.7788    3.4006 H   0  0  0  0  0
   21.0150   11.8259    3.6664 H   0  0  0  0  0
   20.6313    9.1967    2.1396 H   0  0  0  0  0
   20.3729    9.4491    3.8458 H   0  0  0  0  0
   22.4572   10.3463    5.2632 H   0  0  0  0  0
   24.8478    9.8574    5.6715 H   0  0  0  0  0
   25.1253    7.9668    1.8123 H   0  0  0  0  0
   22.7499    8.4533    1.3866 H   0  0  0  0  0
   27.9263    6.7197    3.3549 H   0  0  0  0  0
   30.1341    5.6661    3.4359 H   0  0  0  0  0
   31.9990    9.5360    3.5148 H   0  0  0  0  0
   29.7837   10.6180    3.4248 H   0  0  0  0  0
   33.2336    7.4729    3.9114 H   0  0  0  0  0
   32.4964    5.9604    3.8698 H   0  0  0  0  0
   21.1793   12.7537    1.1812 H   0  0  0  0  0
   21.7429   11.1138    0.8001 H   0  0  0  0  0
   23.7419   14.6673    1.4260 H   0  0  0  0  0
   25.8205   12.0172    2.1596 H   0  0  0  0  0
  1  2  1  0  0  0
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  3 50  1  0  0  0
  3 51  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL94245

>  <PubChem CID>
44325416

>  <Formula>
C34H51N2O7P

>  <Molecular Weight>
630.763000

>  <IUPAC Name>
[4-[(2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-phosphonooxypropyl]phenyl] 4-aminobenzoate

>  <XlogP>
8.0

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C34H51N2O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-33(37)36-31(27-42-44(39,40)41)26-28-18-24-32(25-19-28)43-34(38)29-20-22-30(35)23-21-29/h9-10,18-25,31H,2-8,11-17,26-27,35H2,1H3,(H,36,37)(H2,39,40,41)/b10-9-/t31-/m0/s1

>  <InChI Key>
GQBOJFXZYOHVSW-KKUMVYOXSA-N

