439924
  -OEChem-05201910363D

 33 34  0     1  0  0  0  0  0999 V2000
    1.5002    0.5224    1.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1035   -2.1995   -1.1940 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488   -0.8731    0.1620 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7158    3.2575    0.4905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5220    1.0003   -0.4121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2973   -0.9602    0.3899 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.6685    2.3506   -0.4210 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535   -0.8615   -0.8165 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1206   -0.0687   -0.5659 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1682   -0.7714    0.5351 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6274    1.0547    0.3402 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1624    2.2805   -0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750    0.1059    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8168   -2.1941    0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4475   -0.0415   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826   -2.4011    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030   -1.3103    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2877    1.1093   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2547   -0.3834   -1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6136    0.2647   -1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256   -1.5273    1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3754    1.3470    1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3329    2.0558   -1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9824    2.7096   -1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6762   -2.6007   -0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8282   -0.3213    0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5516    1.0417    0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1274   -3.0036    0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029   -3.3954    0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905    2.8645    1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0725   -1.4732    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6753    2.5263   -0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2332    3.1721   -0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 25  1  0  0  0  0
  3  9  1  0  0  0  0
  3 26  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  0  0  0  0
  5 18  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 18  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 31  1  0  0  0  0
M  CHG  1   6   1
M  END
> <DATABASE_ID>
DB14933

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JLEBZPBDRKPWTD-TURQNECASA-O/SDF?record_type=3d

> <SMILES>
NC(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1-4,7-9,11,14-16H,5H2,(H-,12,17)/p+1/t7-,8-,9-,11-/m1/s1

> <INCHI_KEY>
JLEBZPBDRKPWTD-TURQNECASA-O

> <FORMULA>
C11H15N2O5

> <MOLECULAR_WEIGHT>
255.2472

> <EXACT_MASS>
255.0980966

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
24.829741468645594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-carbamoyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1lambda5-pyridin-1-ylium

> <ALOGPS_LOGP>
-2.27

> <JCHEM_LOGP>
-6.120781883805078

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.990749807638116

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.390926100093473

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6264200820796246

> <JCHEM_POLAR_SURFACE_AREA>
116.89

> <JCHEM_REFRACTIVITY>
60.83450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$