Mrv2304 05122320042D          

 18 20  0  0  1  0            999 V2000
    4.3664    3.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5594    3.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044    2.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975    2.3383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425    1.5536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7275    0.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425    0.2188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4975   -0.5659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579    0.4737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1224   -0.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -0.3662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434    0.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579    1.2987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9454    2.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385    2.7798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2004    3.7360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0074    3.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2623    4.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  6  0  0  0
  9  7  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13  5  1  0  0  0  0
  9 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB17805

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB17805

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
North-methanocarbathymidine

> <SYNONYMS>
(north)-methanocarbathymidine; 1-((1s,2s,4s,5r)-4-hydroxy-5-(hydroxymethyl)bicyclo(3.1.0)hex-2-yl)-5-methyl-2,4(1h,3h)-pyrimidinedione; 2,4(1h,3h)-pyrimidinedione, 1-((1s,2s,4s,5r)-4-hydroxy-5-(hydroxymethyl)bicyclo(3.1.0)hex-2-yl)-5-methyl-; 2,4(1h,3h)-pyrimidinedione, 1-(4-hydroxy-5-(hydroxymethyl)bicyclo(3.1.0)hex-2-yl)-5-methyl-, (1s-(1.alpha.,2.alpha.,4.beta.,5.alpha.))-; N-methanocarbathymidine

$$$$