445212
  -OEChem-05122316043D

 34 36  0     1  0  0  0  0  0999 V2000
    3.3629    1.5080    1.2268 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5924   -1.6350   -0.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5458    2.6483   -0.5523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7476   -0.6272   -0.1413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8470    0.4941    0.0139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1323    1.0052   -0.3433 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6843   -0.3037   -0.1946 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3748   -0.0013   -0.8640 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6511    0.5330   -1.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5489    0.8267    0.0846 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6458    0.2819    1.1902 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1529    0.5147    1.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396   -1.6839   -0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272   -0.8153    0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8125    1.4691   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4909   -1.2559    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683   -0.2873   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8809   -2.6712    0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580   -0.7694   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9825    0.1002   -2.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8465    1.5960   -1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6958    1.8895   -0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0711   -0.3735    1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9771    1.3393    2.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7395   -0.3927    1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6741   -2.3002   -1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2261   -2.2107    0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2933    1.3062    1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5834   -1.3507   -1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4318   -1.5179    0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8468    1.6897   -0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5641   -2.7161    1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129   -3.2960    0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3811   -3.1109   -0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 28  1  0  0  0  0
  2 13  1  0  0  0  0
  2 29  1  0  0  0  0
  3 15  2  0  0  0  0
  4 17  2  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17805

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CN([C@H]2C[C@H](O)[C@]3(CO)C[C@H]23)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N2O4/c1-6-4-14(11(18)13-10(6)17)8-2-9(16)12(5-15)3-7(8)12/h4,7-9,15-16H,2-3,5H2,1H3,(H,13,17,18)/t7-,8+,9+,12-/m1/s1

> <INCHI_KEY>
NOWRLNPOENZFHP-ARHDFHRDSA-N

> <FORMULA>
C12H16N2O4

> <MOLECULAR_WEIGHT>
252.27

> <EXACT_MASS>
252.111007003

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.2672320977631984

> <JCHEM_AVERAGE_POLARIZABILITY>
25.209425646287492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)bicyclo[3.1.0]hexan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <JCHEM_LOGP>
-1.4219943329999996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
89.87

> <JCHEM_REFRACTIVITY>
61.975

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
north-methanocarbathymidine

> <JCHEM_VEBER_RULE>
0

$$$$