444720
  -OEChem-10051719483D

 24 23  0     1  0  0  0  0  0999 V2000
   -1.6482   -0.4805    0.0830 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1573    0.0524    0.3258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7917   -1.3394   -1.2803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0575   -1.2323    1.2392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8509    1.8206    0.7422 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782    0.7767   -0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648    0.9791   -0.4436 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6080    0.1197    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -0.0016   -0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9523   -0.6947    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6616    0.1533   -1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0971    1.7471   -1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3239    1.4562   -1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6239    0.6996    1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459   -0.8839    0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0245   -0.5692   -1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4298    0.9945   -0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8263    2.0460    0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3842    2.7095    0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004   -1.7075    0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0062   -0.1369    1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9645   -0.7686    0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8356   -0.5775    0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2263   -2.2180   -1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02088

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NXTPDFMZKSLVRK-RXMQYKEDSA-N/SDF?record_type=3d

> <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

$$$$