447628
  -OEChem-10051720053D

 34 36  0     1  0  0  0  0  0999 V2000
    3.6103    1.5603    0.6985 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0615   -2.2914    0.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550    2.6557    0.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6363   -0.5655    0.2057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7045    0.4182   -0.0602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9844    1.0395    0.1062 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6960    0.7024   -0.1416 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5518    0.0457   -1.1710 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1898    1.5014   -1.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409   -0.4036   -0.5193 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4198    0.6763    1.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8813    0.3422    0.8349 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8357   -1.9165   -0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1120   -0.9085   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6526    1.4592    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3872   -1.3067    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4475   -0.2674    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075   -2.7413    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1465   -0.6386   -1.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9527    2.2529   -1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4921    1.7569   -2.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954   -0.1163   -1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0113   -0.1131    1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242    1.6358    1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3569   -0.2223    1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7310   -2.4503   -1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -2.2366    0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5242    1.3266    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3192   -1.6472   -0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7776   -2.0414   -0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6866    1.7719    0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3432   -2.9711    0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9498   -3.4193   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4674   -2.9577   -0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 28  1  0  0  0  0
  2 13  1  0  0  0  0
  2 30  1  0  0  0  0
  3 15  2  0  0  0  0
  4 17  2  0  0  0  0
  5  7  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
  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 13  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
 11 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 29  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>
DB02921

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$