Mrv0541 05041404312D          

 32 31  0  0  1  0            999 V2000
   -4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7355   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0210   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3065   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5921   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8776   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1631   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.4454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5447    1.0461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1467   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8447   -0.3829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197    0.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947   -0.3829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -1.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342   -2.4454    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -0.3829    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -2.0329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  1  0  0  0  0
 20 18  1  0  0  0  0
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 21 14  1  0  0  0  0
 26 15  1  0  0  0  0
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 28 19  1  0  0  0  0
 20 29  1  1  0  0  0
 30 17  1  0  0  0  0
 30 22  1  0  0  0  0
 30 23  2  0  0  0  0
 30 29  1  0  0  0  0
 31 24  1  0  0  0  0
 31 25  2  0  0  0  0
 31 27  1  0  0  0  0
 31 28  1  0  0  0  0
 20 32  1  1  0  0  0
M  END
> <DATABASE_ID>
DB03565

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](COCCCCCCCC)(COP(O)(=O)OCCN)OP(O)(=O)CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C20H45NO8P2/c1-3-5-7-9-10-12-15-26-18-20(19-28-31(24,25)27-16-14-21)29-30(22,23)17-13-11-8-6-4-2/h20H,3-19,21H2,1-2H3,(H,22,23)(H,24,25)/t20-/m1/s1

> <INCHI_KEY>
RCCNUBYROFOKAU-HXUWFJFHSA-N

> <FORMULA>
C20H45NO8P2

> <MOLECULAR_WEIGHT>
489.5207

> <EXACT_MASS>
489.262040445

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0009914312219008

> <JCHEM_AVERAGE_POLARIZABILITY>
54.042168345736755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-{[heptyl(hydroxy)phosphoryl]oxy}-3-(octyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
2.33811878312427

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.9037457951901342

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7532822193894756

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336632063

> <JCHEM_POLAR_SURFACE_AREA>
137.54

> <JCHEM_REFRACTIVITY>
122.04929999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03565

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01580

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-O-Octyl-2-Heptylphosphonyl-Sn-Glycero-3-Phosphoethanolamine

$$$$