76839
  -OEChem-10051720263D

 19 18  0     0  0  0  0  0  0999 V2000
    1.5666   -0.1094   -0.0570 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135   -0.4311    1.5196 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125    1.1009   -0.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413   -1.2715   -0.9706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2220   -0.1804    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0271    0.7220   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5522    0.5394   -0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7325   -0.3699    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1660   -1.0623   -0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633   -0.5493    1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473    1.5835    0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0851    1.1112   -1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6061    1.4261    0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6210    0.8850   -1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6741    0.1634   -0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7246   -1.2529   -0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7100   -0.7064    1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838   -0.9154    1.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741    0.9102   -0.2090 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  6  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03999

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H11O3P/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H2,5,6,7)

> <INCHI_KEY>
UOKRBSXOBUKDGE-UHFFFAOYSA-N

> <FORMULA>
C4H11O3P

> <MOLECULAR_WEIGHT>
138.1021

> <EXACT_MASS>
138.04458073

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0925324972273396

> <JCHEM_AVERAGE_POLARIZABILITY>
12.854973803018908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butylphosphonic acid

> <ALOGPS_LOGP>
0.32

> <JCHEM_LOGP>
0.08251647333333381

> <ALOGPS_LOGS>
-0.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.292533358833728

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8105648148604105

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
31.1754

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$