3038498
  -OEChem-10051720513D

 40 40  0     0  0  0  0  0  0999 V2000
    3.9676   -0.0236   -0.0575 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1920   -0.0173    0.8838 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5614   -0.0087    0.7407 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8632    1.2147   -1.0937 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785   -1.3205   -1.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1905    0.0073    0.8127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9742    2.5142    0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0568   -2.5081    0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551    1.2219    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6947   -1.1939    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0432    0.0035    0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185    1.2430   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9582   -1.1727   -0.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7580    3.3610    1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6903    3.3463   -0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007   -3.3481   -0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8679   -3.3294    1.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5700    0.0458   -0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3345   -0.0354    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    2.3312    0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0767   -2.3581    0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4155    2.1791   -0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4857   -2.0915   -0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7243    3.6911    0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1888    4.2559    1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9478    2.7900    2.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1156    2.7648   -1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1073    4.2390   -0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6124    3.6791   -1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7334   -3.6498   -1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2477   -4.2598   -0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2070   -2.7851   -1.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0387   -2.7533    2.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285   -4.2428    1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8446   -3.6271    0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5538    0.0622   -1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036    0.8346   -0.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3116   -0.9424   -0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364    2.1229   -0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0619   -2.2064   -0.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 39  1  0  0  0  0
  5 40  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 12 18  2  0  0  0  0
 12 22  1  0  0  0  0
 13 18  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06716

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H21O5P/c1-9(2)11-6-5-7-12(10(3)4)13(11)17-8-18-19(14,15)16/h5-7,9-10H,8H2,1-4H3,(H2,14,15,16)

> <INCHI_KEY>
QVNNONOFASOXQV-UHFFFAOYSA-N

> <FORMULA>
C13H21O5P

> <MOLECULAR_WEIGHT>
288.2766

> <EXACT_MASS>
288.112660294

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.86468225887503

> <JCHEM_AVERAGE_POLARIZABILITY>
28.996919214934866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[2,6-bis(propan-2-yl)phenoxy]methoxy}phosphonic acid

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
3.602025750666667

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.495518029066194

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4372194016772426

> <JCHEM_PKA_STRONGEST_BASIC>
-4.973727492789276

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
72.87750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$