9395
  -OEChem-10061700233D

 32 32  0     0  0  0  0  0  0999 V2000
    2.0511   -0.0145    0.7792 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9123   -1.0181    0.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189    1.1601   -0.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258   -0.8462    0.5583 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530    0.4538    2.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9017    1.3453    0.1817 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.2942   -0.6579   -0.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5064    0.2099   -0.1780 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4190   -0.7166    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383    2.1379   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7504   -1.3528   -0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8729    0.5383    0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070   -1.6665   -0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1250   -0.1021   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2296    0.8461    0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6638   -1.3585   -0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0163    3.1141   -1.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0535   -2.0724   -0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340    2.6489    0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1176    1.6507   -0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604   -2.0362   -1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -0.5285   -1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2149    1.3082    0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9515   -2.6460   -0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536    1.8350    0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320   -2.1221   -0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7884    3.8864   -1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1051    2.6102   -2.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0350    3.6006   -1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3296   -2.4791   -1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8525   -1.4033   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0102   -2.8963    0.0591 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  1  0  0  0  0
  1  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 18  1  0  0  0  0
 11 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
 13 16  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  CHG  2   6  -1   8   1
M  END
> <DATABASE_ID>
DB13495

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOP(=O)(OCC)OC1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3

> <INCHI_KEY>
WYMSBXTXOHUIGT-UHFFFAOYSA-N

> <FORMULA>
C10H14NO6P

> <MOLECULAR_WEIGHT>
275.195

> <EXACT_MASS>
275.055873697

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.0157914051959

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
diethyl 4-nitrophenyl phosphate

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
2.4253368926666665

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.169270016796242

> <JCHEM_POLAR_SURFACE_AREA>
87.9

> <JCHEM_REFRACTIVITY>
63.69410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$