97577
  -OEChem-10051720343D

 31 32  0     1  0  0  0  0  0999 V2000
   -1.4158   -0.5402    1.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2047    2.3352   -1.0918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157    1.5648    0.3044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762   -3.0662    0.2864 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5339    2.3495    0.7084 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.2056    0.2785 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6417   -1.0359   -0.4342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3509    0.9617   -0.7920 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7925    0.5842   -0.5246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6716    0.5732    0.5117 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6415   -0.6919    0.2908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5224   -1.9447   -0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7194    1.1721    0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0205   -1.1040   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1164    0.7065    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2769   -1.5017   -0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.5682   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706    0.3803   -1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3975    0.4794   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7086    1.3879    1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4460   -0.8164    1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6666   -1.9121   -1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4305   -2.0830   -1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533    2.5159   -1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9512    1.6002    1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2176   -1.8211   -0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9053    1.4458    0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826   -2.5331   -0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3143   -3.8528   -0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4342   -0.4094   -0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7859   -2.0065   -0.6834 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 29  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 17  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  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
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04385

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(N2C=CC(N)=CC2=O)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2O5/c11-5-1-2-12(7(14)3-5)10-9(16)8(15)6(4-13)17-10/h1-3,6,8-10,13,15-16H,4,11H2/t6-,8-,9-,10-/m1/s1

> <INCHI_KEY>
OGADSZTVCUXSOK-PEBGCTIMSA-N

> <FORMULA>
C10H14N2O5

> <MOLECULAR_WEIGHT>
242.2286

> <EXACT_MASS>
242.090271568

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.9715138211903434e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
23.03303764030004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.08

> <JCHEM_LOGP>
-2.5792837169999996

> <ALOGPS_LOGS>
-0.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.934453987368066

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.55495182351234

> <JCHEM_PKA_STRONGEST_BASIC>
-2.980299254240512

> <JCHEM_POLAR_SURFACE_AREA>
116.25000000000001

> <JCHEM_REFRACTIVITY>
58.191399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$