Mrv0541 02231216452D          

 17 18  0  0  1  0            999 V2000
   -0.4092   -0.0636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053   -0.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053   -1.3011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9727   -1.7860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7178   -2.5706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1072   -2.5706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5922   -3.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3622   -1.7860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1468   -1.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027   -3.2381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0144   -3.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357   -3.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -4.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9313   -4.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1360   -4.7232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118   -3.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124   -3.9276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  1  0  0  0
  5 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03185

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=CC=CNC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2O5/c13-5-6-7(14)8(15)9(17-6)12-4-2-1-3-11-10(12)16/h1-4,6-9,13-15H,5H2,(H,11,16)/t6-,7-,8+,9+/m0/s1

> <INCHI_KEY>
InChIKey=MEPCJRCEYSZBDO-RBXMUDONSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
22.725258311827563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
242.090271568

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14N2O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3-dihydro-1H-1,3-diazepin-2-one

> <ALOGPS_LOGP>
-1.36

> <JCHEM_LOGP>
-2.0466773153333335

> <ALOGPS_LOGS>
-0.12

> <JCHEM_MASS>
242.2286

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.635639322019745

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.287511345026484

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9802996388675043

> <JCHEM_POLAR_SURFACE_AREA>
102.25999999999999

> <JCHEM_REFRACTIVITY>
57.25949999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-1,3-diazepin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03185

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Beta-Ribofuranosyl-1,3-Diazepinone

$$$$