18283
  -OEChem-10051719203D

 28 29  0     1  0  0  0  0  0999 V2000
    1.7216   -0.8718    0.9826 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0480    1.8242    0.1922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5970   -2.7199    0.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9402    1.2301    0.0779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -0.7407   -0.0262 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7532   -0.7429    0.1938 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8947   -1.3907   -0.0732 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8840   -0.2528    0.3891 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5881   -1.0646   -1.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219   -0.4182   -1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388    1.2032    0.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4511    0.6297   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5740   -1.4959    0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812    1.3472   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8684    0.6311    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6219    2.8321   -0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049   -2.4732    0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -0.7906    0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385   -1.3256   -2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240   -0.0789   -1.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0746    1.2582    1.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0463    1.7825    0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4747    1.1412   -0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6169   -1.2594    0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218    3.2562   -0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0631    3.3051    0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2219    3.1013   -1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0817    2.7419    0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3 13  2  0  0  0  0
  4 15  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00649

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CN([C@@H]2O[C@H](CO)C=C2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1

> <INCHI_KEY>
XNKLLVCARDGLGL-JGVFFNPUSA-N

> <FORMULA>
C10H12N2O4

> <MOLECULAR_WEIGHT>
224.2133

> <EXACT_MASS>
224.079706882

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0011134539129931305

> <JCHEM_AVERAGE_POLARIZABILITY>
21.325260481985246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-0.73

> <JCHEM_LOGP>
-0.23180609499999943

> <ALOGPS_LOGS>
-0.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.631812414933773

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.95285298947509

> <JCHEM_PKA_STRONGEST_BASIC>
-2.960262458534433

> <JCHEM_POLAR_SURFACE_AREA>
78.87

> <JCHEM_REFRACTIVITY>
55.3163

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$