m193
  Mrv1572012091516202D          

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    9.7232   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB003708

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](O)(COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CCCCCCC\C=C/CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C38H70O5/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-38(41)43-35-36(39)34-42-37(40)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h14,16,18-19,36,39H,3-13,15,17,20-35H2,1-2H3/b16-14-,19-18-/t36-/m1/s1

> <INCHI_KEY>
SDIREOOUFASUDR-QYZSMWKLSA-N

> <FORMULA>
C38H70O5

> <MOLECULAR_WEIGHT>
606.973

> <EXACT_MASS>
606.522325354

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
79.41124207396672

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-hydroxypropyl (9Z)-nonadec-9-enoate

> <ALOGPS_LOGP>
10.15

> <JCHEM_LOGP>
12.612956463666663

> <ALOGPS_LOGS>
-7.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.631221427732253

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3975037475099112

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
183.7351

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-hydroxypropyl (9Z)-nonadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$
