5287841
  -OEChem-10051720103D

 31 32  0     1  0  0  0  0  0999 V2000
   -1.3004   -0.4929    1.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771    2.3628   -1.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2596    1.6744    0.3574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3752   -2.9888    0.3362 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5203    2.2975    0.6803 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7993    0.1579    0.2361 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468    0.8707    0.1785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2579    0.9976   -0.8104 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6999    0.6686   -0.4867 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5475    0.5949    0.4703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5598   -0.6069    0.3329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5171   -1.8683   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8140    1.1307    0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729   -1.1882   -0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0614   -1.9043   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8617   -0.2390   -0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4180   -1.4667   -0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9259    0.3979   -1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3415    0.5776   -1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598    1.4081    1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3382   -0.6991    1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7028   -1.8716   -1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4588   -1.9784   -1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1238    2.5113   -1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    1.6920    1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0686   -1.7749   -0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3675   -3.7809   -0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7361    1.6895    0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251   -2.9579   -0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9303   -0.0520   -0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1473   -2.2322   -0.6654 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 24  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  0  0  0  0
  4 12  1  0  0  0  0
  4 27  1  0  0  0  0
  5 13  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03185

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$