3050
  -OEChem-10051719493D

 35 35  0     0  0  0  0  0  0999 V2000
    1.5329   -0.1925   -0.6271 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917    1.4005   -0.7834 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0534   -0.3010   -0.0826 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2676   -0.9645   -1.8878 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5133   -0.6898    0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577   -0.5252    0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6803   -1.5725   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5810    0.6732    0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6799   -0.2198    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0464   -1.4191   -0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9473    0.8265    0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5972    2.2899    0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359   -1.5553    0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1407   -0.0563   -0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2703    3.7032   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9710   -1.3974    0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7963   -0.1523    1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052   -1.7460    0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1964   -2.5100   -0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0381    1.4935    1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6058   -2.2407   -0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4302    1.7649    0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0442    2.0351    1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660    2.2193    0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9308   -1.9102    1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4719   -2.2800   -0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5938    0.6235    0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3062    0.3460   -1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6660   -1.0137   -0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5130    4.4200    0.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8286    3.9698   -1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067    3.7937   -0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3762   -2.3497    1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5971   -1.0295    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0406   -0.6618    1.6291 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  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02138

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOP(=O)(CC1=CC=C(C)C=C1)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C12H19O3P/c1-4-14-16(13,15-5-2)10-12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3

> <INCHI_KEY>
QKGBKPZAXXBLJE-UHFFFAOYSA-N

> <FORMULA>
C12H19O3P

> <MOLECULAR_WEIGHT>
242.2512

> <EXACT_MASS>
242.107180986

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.77983338604442

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
diethyl [(4-methylphenyl)methyl]phosphonate

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.839499715333334

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.958704149947489

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
65.4174

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$