Mrv0541 02231215572D          

 10  9  0  0  1  0            999 V2000
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6184   -2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02088

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCC[C@H](N)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H14NO3P/c1-2-3-4-5(6)10(7,8)9/h5H,2-4,6H2,1H3,(H2,7,8,9)/t5-/m1/s1

> <INCHI_KEY>
NXTPDFMZKSLVRK-RXMQYKEDSA-N

> <FORMULA>
C5H14NO3P

> <MOLECULAR_WEIGHT>
167.1433

> <EXACT_MASS>
167.071129831

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.6988466666867951

> <JCHEM_AVERAGE_POLARIZABILITY>
15.964044364138033

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R)-1-aminopentyl]phosphonic acid

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-1.2913435848053818

> <ALOGPS_LOGS>
-0.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.935255168566307

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.24231425792445438

> <JCHEM_PKA_STRONGEST_BASIC>
10.236321552699039

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
38.915200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02088

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02357

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Norleucine Phosphonate

$$$$