Mrv0541 02231216332D          

 18 20  0  0  1  0            999 V2000
    1.7566    3.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717    2.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6073    1.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224    1.1050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    1.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    0.5238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0337    1.9449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4512    2.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157    3.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579    0.3513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2425    0.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275   -0.0612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5525   -0.0612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425   -0.7286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4975   -1.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044   -1.6848    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
    0.7434   -0.0612    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  4  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  6  0  0  0
 10 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02921

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CN(C(=O)NC1=O)[C@]12C[C@H]1[C@H](CO)[C@@H](O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N2O4/c1-6-4-14(11(18)13-10(6)17)12-2-8(12)7(5-15)9(16)3-12/h4,7-9,15-16H,2-3,5H2,1H3,(H,13,17,18)/t7-,8-,9-,12-/m0/s1

> <INCHI_KEY>
XRMLXZVSFIBRRJ-PEFMBERDSA-N

> <FORMULA>
C12H16N2O4

> <MOLECULAR_WEIGHT>
252.2664

> <EXACT_MASS>
252.11100701

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0004965928159386662

> <JCHEM_AVERAGE_POLARIZABILITY>
25.2900050551303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-1.5558155176666664

> <ALOGPS_LOGS>
-0.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.713467421396109

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.303802682610284

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6334554349435377

> <JCHEM_POLAR_SURFACE_AREA>
89.87

> <JCHEM_REFRACTIVITY>
62.19330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.87e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02921

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02872

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(South)-Methanocarba-Thymidine

> <SYNONYMS>
(South)-methanocarbathymidine

$$$$