446896
  -OEChem-10051720333D

 31 30  0     1  0  0  0  0  0999 V2000
    2.0991   -0.9578    0.1595 P   0  0  1  0  0  0  0  0  0  0  0  0
    2.4304    0.5673    0.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1362   -1.3129   -1.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0868   -1.9227    1.2963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6443   -0.4427    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9551   -0.3268   -0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5161   -0.8752   -0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1098    0.0858    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4269    0.1710   -0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5831    0.5480    0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5717    1.5747   -0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8788    2.8913    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048    0.5218    0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574   -1.1618    0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8412    0.4096   -1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1855   -1.2895   -1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3116   -1.8750   -1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051   -0.2081   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8877    1.0570    0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2092   -0.6414    1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3418    0.9144   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6446   -0.7933   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5145    0.6045   -0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7160   -0.1950    1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4118    1.5229    0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3840    1.3072   -1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6450    1.6704   -1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0777   -1.4730   -0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9952    3.6935   -0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0771    3.1618    0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7986    2.8153    0.8414 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 11  1  0  0  0  0
  3 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04321

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCC[P@@](O)(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C8H19O3P/c1-3-5-6-7-8-12(9,10)11-4-2/h3-8H2,1-2H3,(H,9,10)

> <INCHI_KEY>
XPLOQMVUXWZLET-UHFFFAOYSA-N

> <FORMULA>
C8H19O3P

> <MOLECULAR_WEIGHT>
194.2084

> <EXACT_MASS>
194.107180986

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999914282557809

> <JCHEM_AVERAGE_POLARIZABILITY>
21.019468427138985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethoxy(hexyl)phosphinic acid

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
1.8202787010000008

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9330729258917856

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
49.60830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$