Mrv0541 05041401062D          

 21 22  0  0  1  0            999 V2000
    1.7081   -2.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -2.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0406   -2.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8276   -1.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0015    0.6294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3341    1.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6666    0.6294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9216   -0.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6249   -0.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0036   -1.2182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4366   -0.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9577    1.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3341    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8820    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4054    0.1199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7466   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8441    1.4392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8967    1.7177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5376    1.4442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067   -0.0262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  6  5  1  1  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 11  3  1  0  0  0  0
 11 10  1  0  0  0  0
 12  4  1  0  0  0  0
  9 12  1  1  0  0  0
 12 10  1  0  0  0  0
 13  5  1  0  0  0  0
  7 14  1  6  0  0  0
  8 15  1  6  0  0  0
 16 10  2  0  0  0  0
 17  6  1  0  0  0  0
 17  9  1  0  0  0  0
  6 18  1  6  0  0  0
  7 19  1  1  0  0  0
  8 20  1  1  0  0  0
  9 21  1  6  0  0  0
M  END
> <DATABASE_ID>
DB03185

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(N2C=CC=CNC2=O)[C@]([H])(O)[C@]1([H])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-/m1/s1

> <INCHI_KEY>
MEPCJRCEYSZBDO-FNCVBFRFSA-N

> <FORMULA>
C10H14N2O5

> <MOLECULAR_WEIGHT>
242.2286

> <EXACT_MASS>
242.090271568

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0005180474227710285

> <JCHEM_AVERAGE_POLARIZABILITY>
22.78273640034543

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,3R,4S,5R)-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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.635639322019747

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.287511345026484

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9802996388675043

> <JCHEM_POLAR_SURFACE_AREA>
102.26

> <JCHEM_REFRACTIVITY>
57.259499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03185

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00750

> <DRUG_GROUPS>
experimental

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

$$$$