Mrv1652303302022062D          

 68 67  0  0  1  0            999 V2000
   32.3257   -7.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3646   -7.6577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.4034   -7.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3257   -5.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4422   -7.6577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.6145   -8.7677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1198   -8.7816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5816   -7.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2961   -7.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0105   -7.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7250   -7.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4395   -7.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1540   -7.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8685   -7.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5829   -7.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2974   -7.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0119   -7.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7263   -7.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4408   -7.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1553   -7.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8698   -7.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5843   -7.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2988   -7.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0132   -7.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7277   -7.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7277   -6.4202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7540   -9.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4684   -8.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1829   -9.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8974   -8.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6118   -9.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3264   -8.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0408   -9.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7553   -8.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4698   -9.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1843   -9.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8987   -8.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6132   -9.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3277   -8.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0422   -9.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7567   -8.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4711   -9.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1856   -8.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9001   -9.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9001  -10.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6072   -5.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3216   -5.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0361   -5.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7506   -5.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4651   -5.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1796   -5.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8940   -5.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6085   -5.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3230   -5.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0374   -5.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7519   -5.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4664   -5.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1809   -5.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8954   -5.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6098   -5.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3243   -5.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0388   -5.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7532   -5.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4678   -5.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1822   -5.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8967   -5.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6112   -5.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6112   -4.7555    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
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
  5 25  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  2  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  2  0  0  0  0
  6 44  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  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
 62 63  1  0  0  0  0
 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
 67  4  1  0  0  0  0
 67 68  2  0  0  0  0
M  END
> <DATABASE_ID>
CDB002865

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C61H112O6/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/h25-28,32-33,58H,4-24,29-31,34-57H2,1-3H3/b28-25-,32-26-,33-27-/t58-/m1/s1

> <INCHI_KEY>
TUJAWJCRCOOMQU-MPSDTBBVSA-N

> <FORMULA>
C61H112O6

> <MOLECULAR_WEIGHT>
941.5384

> <EXACT_MASS>
940.845891316

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
179

> <JCHEM_AVERAGE_POLARIZABILITY>
126.02339695239448

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl (13Z)-docos-13-enoate

> <ALOGPS_LOGP>
10.80

> <JCHEM_LOGP>
22.284069364333334

> <ALOGPS_LOGS>
-8.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366706

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
290.6501

> <JCHEM_ROTATABLE_BOND_COUNT>
57

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.47e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl (13Z)-docos-13-enoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB002865

> <GENERIC_NAME>
TG(22:1(13Z)/18:1(9Z)/18:1(9Z))

$$$$