Mrv0541 05041409232D          

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M  CHG  1  45   1
M  END
> <DATABASE_ID>
DB04178

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C44H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3/p+1/t42-/m1/s1

> <INCHI_KEY>
NRJAVPSFFCBXDT-HUESYALOSA-O

> <FORMULA>
C44H89NO8P

> <MOLECULAR_WEIGHT>
791.1531

> <EXACT_MASS>
790.632580341

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
7.1623261702624674e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
99.58738321421819

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2,3-bis(octadecanoyloxy)propoxy][2-(trimethylazaniumyl)ethoxy]phosphinic acid

> <ALOGPS_LOGP>
5.83

> <JCHEM_LOGP>
9.89207103919492

> <ALOGPS_LOGS>
-7.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469142

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169687

> <JCHEM_POLAR_SURFACE_AREA>
108.36000000000001

> <JCHEM_REFRACTIVITY>
235.39080000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.96e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04178

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02512

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Di-Stearoyl-3-Sn-Phosphatidylcholine

$$$$