3008897
  -OEChem-10051722403D

 30 31  0     1  0  0  0  0  0999 V2000
    1.3488   -0.6406    0.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2901    2.3509   -0.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911   -2.8148    0.1950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5591    0.8547    0.3405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8539   -0.7010   -0.1151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602   -0.9761    0.2644 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5064   -1.1977   -0.2877 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3886    0.1418    0.1056 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0644   -0.7347   -1.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383    0.0217   -1.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700    1.5811    0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0547    0.6621   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9114   -1.5902    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2508    1.2465   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7004   -0.4235    0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4342    0.3818    0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4645    2.7238   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7729   -0.8859    0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5447   -2.2886   -0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716   -0.9825   -2.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    0.4809   -2.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3898    1.6391    1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3243    2.0691    0.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2117    1.2816   -0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9501   -1.5923    0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1531    2.9659   -0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5292    3.2635   -0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8880    3.1015    0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1357    2.1218    0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7243   -1.2957    0.9705 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 29  1  0  0  0  0
  3 13  2  0  0  0  0
  4 16  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 16  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  3  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12074

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2O4/c1-3-12(7-15)5-4-9(18-12)14-6-8(2)10(16)13-11(14)17/h1,4-6,9,15H,7H2,2H3,(H,13,16,17)/t9-,12+/m1/s1

> <INCHI_KEY>
OSYWBJSVKUFFSU-SKDRFNHKSA-N

> <FORMULA>
C12H12N2O4

> <MOLECULAR_WEIGHT>
248.238

> <EXACT_MASS>
248.079706874

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
24.029219688132986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.42

> <JCHEM_LOGP>
-0.07995433533333342

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.97216920217777

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.952723954228984

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2488104114781757

> <JCHEM_POLAR_SURFACE_AREA>
78.87

> <JCHEM_REFRACTIVITY>
62.78610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,5R)-5-ethynyl-5-(hydroxymethyl)-2H-furan-2-yl]-5-methyl-3H-pyrimidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$