Mrv1652304052022352D          

 67 66  0  0  0  0            999 V2000
    4.4524  -11.2181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1462  -10.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296  -10.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6565   -9.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3503   -9.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8606   -8.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5544   -7.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0648   -6.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8813   -7.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0040   -7.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5144   -7.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2082   -6.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7185   -5.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4123   -5.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9226   -4.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164   -3.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1268   -3.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8206   -2.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309   -1.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9420  -11.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2482  -12.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7379  -13.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441  -14.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5338  -14.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172  -14.5770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8400  -15.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296  -16.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358  -16.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1255  -17.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4317  -18.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2482  -18.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586  -17.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4524  -16.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9627  -16.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7792  -16.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854  -17.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5751  -17.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8813  -18.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6978  -18.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0040  -19.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8206  -19.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309  -18.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1475  -19.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6578  -18.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3516  -17.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8619  -17.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0648  -12.7503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5751  -12.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2689  -11.3360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3916  -12.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020  -11.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7185  -11.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2288  -11.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454  -11.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5557  -10.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3723  -10.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8826   -9.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6991  -10.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2095   -9.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0260   -9.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5363   -8.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3529   -9.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8632   -8.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6798   -8.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0066   -7.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  1 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
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 37 38  1  0  0  0  0
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 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 22 48  1  0  0  0  0
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 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
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 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
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 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0103739

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C61H106O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h7,10,16,19,25-26,28,30-32,36,39,58H,4-6,8-9,11-15,17-18,20-24,27,29,33-35,37-38,40-57H2,1-3H3/b10-7-,19-16-,28-25-,31-30-,32-26-,39-36-

> <INCHI_KEY>
PQFDCKIPMYARCX-PJZPHMSESA-N

> <FORMULA>
C61H106O6

> <MOLECULAR_WEIGHT>
935.4907

> <EXACT_MASS>
934.798941124

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
173

> <JCHEM_AVERAGE_POLARIZABILITY>
122.4075901183129

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(9Z)-octadec-9-enoyloxy]-2-(octadecanoyloxy)propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

> <ALOGPS_LOGP>
10.84

> <JCHEM_LOGP>
21.198304394333334

> <ALOGPS_LOGS>
-8.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867990076243

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
293.9999

> <JCHEM_ROTATABLE_BOND_COUNT>
54

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.38e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(9Z)-octadec-9-enoyloxy]-2-(octadecanoyloxy)propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0103739

> <GENERIC_NAME>
TG(18:1(9Z)/18:0/22:5(7Z,10Z,13Z,16Z,19Z))

$$$$