447405
  -OEChem-02082014003D

 35 36  0     1  0  0  0  0  0999 V2000
   -3.6751   -1.4655    0.1605 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8109    4.0221   -0.0342 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4392    1.2586    0.9822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182   -0.1716    0.6217 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6001    1.7945    0.3954 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9567   -2.7487   -0.2213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7241   -2.1866   -0.9307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8508   -0.8176   -0.7411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1473   -2.3451    1.2810 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6426    0.5430    0.1856 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634   -0.4722    0.0868 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7677    1.6697    0.3237 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5672    1.8379    0.2981 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3620    2.2686   -1.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936    2.8395   -0.6876 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3352    0.7102   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679   -0.6983    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0327    0.7118    0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701   -1.8292   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2544   -1.7488   -0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1440   -3.1724   -0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380    2.4344    0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1909    2.3245    1.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2708    1.5001   -1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799    3.0193   -1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6221    3.0332   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7071    0.1551   -1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1842    1.1250   -0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103   -0.7584   -0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7755   -0.3862    0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4601   -3.6052   -1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0504   -3.1182   -0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4383   -3.8532    0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0031   -3.0477   -1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5699   -1.3973   -1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5 18  2  0  0  0  0
  6 20  2  0  0  0  0
  7 34  1  0  0  0  0
  8 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 18  1  0  0  0  0
 11 20  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03195

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CN([C@H]2C[C@H](F)[C@@H](COP(O)(O)=O)O2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14FN2O7P/c1-5-3-13(10(15)12-9(5)14)8-2-6(11)7(20-8)4-19-21(16,17)18/h3,6-8H,2,4H2,1H3,(H,12,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

> <INCHI_KEY>
GGCAVPJXJISBOA-XLPZGREQSA-N

> <FORMULA>
C10H14FN2O7P

> <MOLECULAR_WEIGHT>
324.1995

> <EXACT_MASS>
324.052265529

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9202061783184625

> <JCHEM_AVERAGE_POLARIZABILITY>
26.73911713963338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
-0.35152784666666614

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.243639101684846

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.217872212367998

> <JCHEM_PKA_STRONGEST_BASIC>
-4.197966042104471

> <JCHEM_POLAR_SURFACE_AREA>
125.39999999999999

> <JCHEM_REFRACTIVITY>
64.5928

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-[(1S,3aS,3bR,4R,9bS,11aS)-1,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-4-yl]-N-butyl-N-methylundecanamide

> <JCHEM_VEBER_RULE>
0

$$$$