445533
  -OEChem-01152014303D

 38 38  0     1  0  0  0  0  0999 V2000
    1.3049    0.1663   -0.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8882    1.2174   -1.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2522    2.8016    1.5589 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1304    5.0993    0.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2586   -1.2886   -1.4028 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8038    0.3042   -0.5853 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2068   -1.8966   -0.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190   -1.1135    0.6195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4879   -3.5756    0.0263 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184    0.1687    0.4213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7739   -1.1319    0.0907 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7198    1.4065   -0.1351 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0096   -2.3418    0.6424 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0510    2.7023    0.1443 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4828   -2.1729    0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0105   -0.9986    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722    3.9723   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2475   -1.1939   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4516   -0.9467   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5180   -1.1786    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794    0.2679    1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8214   -1.2359   -1.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7189    1.4870    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1485   -2.4216    1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0417    2.6870   -0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1091   -3.0488    0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2307   -1.0392    1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4959   -3.6413    0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862   -4.3813    0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    4.0792    0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390    3.9764   -1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032    1.1599   -1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6221    2.8265    1.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3768   -1.0628   -0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6131   -2.1193    1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5074   -0.3432    1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526    5.8911   -0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7656    0.3794   -0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  1  0  0  0  0
  2 32  1  0  0  0  0
  3 14  1  0  0  0  0
  3 33  1  0  0  0  0
  4 17  1  0  0  0  0
  4 37  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  1  0  0  0  0
  6 38  1  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 19  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03321

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N2O7/c1-4(15)13-8-5(12)2-7(11(18)19)20-10(8)9(17)6(16)3-14/h2,5-6,8-10,14,16-17H,3,12H2,1H3,(H,13,15)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1

> <INCHI_KEY>
NKENBBIXEGPQLS-UFGQHTETSA-N

> <FORMULA>
C11H18N2O7

> <MOLECULAR_WEIGHT>
290.2698

> <EXACT_MASS>
290.11140094

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.03484339244024082

> <JCHEM_AVERAGE_POLARIZABILITY>
27.173628924472684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S)-4-amino-3-acetamido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

> <ALOGPS_LOGP>
-2.95

> <JCHEM_LOGP>
-6.0592143199085875

> <ALOGPS_LOGS>
-0.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.765998549935091

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1118593236861

> <JCHEM_PKA_STRONGEST_BASIC>
8.439435399764442

> <JCHEM_POLAR_SURFACE_AREA>
162.34000000000003

> <JCHEM_REFRACTIVITY>
65.76820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.80e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$