Mrv1652305271900302D          

 46 45  0  0  1  0            999 V2000
   22.4377   -8.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4766   -8.7409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5154   -8.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4377   -7.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5542   -8.7409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7265   -9.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2318   -9.8648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9805   -8.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6950   -8.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4095   -8.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1239   -8.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8384   -8.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5529   -8.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2674   -8.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9818   -8.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6963   -8.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4108   -8.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1252   -8.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8397   -8.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8397   -7.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1528   -9.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8673  -10.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5818   -9.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2963  -10.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0107   -9.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7252  -10.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4397   -9.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1541  -10.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8686   -9.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5831  -10.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2976   -9.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0121  -10.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0121  -11.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8640   -7.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5785   -6.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2930   -7.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4364   -6.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1508   -7.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8653   -6.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5798   -7.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2943   -6.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0087   -7.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7232   -6.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7232   -5.8386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  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  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  5  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 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
 32  6  1  0  0  0  0
 32 33  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 41 42  1  0  0  0  0
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 44 45  1  0  0  0  0
 45  4  1  0  0  0  0
 45 46  2  0  0  0  0
M  END
> <DATABASE_ID>
YMDB15595

> <DATABASE_NAME>
YMDB

> <SMILES>
[H]C(COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H74O6/c1-4-7-10-13-16-19-22-25-28-31-37(40)43-34-36(45-39(42)33-30-27-24-21-18-15-12-9-6-3)35-44-38(41)32-29-26-23-20-17-14-11-8-5-2/h36H,4-35H2,1-3H3

> <INCHI_KEY>
VMPHSYLJUKZBJJ-UHFFFAOYSA-N

> <FORMULA>
C39H74O6

> <MOLECULAR_WEIGHT>
639.0013

> <EXACT_MASS>
638.5485401

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
82.63083918186308

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-bis(dodecanoyloxy)propan-2-yl dodecanoate

> <ALOGPS_LOGP>
9.73

> <JCHEM_LOGP>
13.589323704333333

> <ALOGPS_LOGS>
-7.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366662

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
186.0783

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-bis(dodecanoyloxy)propan-2-yl dodecanoate

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB15595

> <GENERIC_NAME>
TG(12:0/12:0/12:0)

$$$$