108074
  -OEChem-04102014373D

 32 33  0     1  0  0  0  0  0999 V2000
   -1.6016   -0.1793    1.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2589   -2.8690    0.5821 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535    2.8247    0.3636 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3562   -0.4220   -0.2281 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    0.6071    0.1842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8788    1.6106   -0.1046 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7402    1.1954    0.0676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0539    0.5732   -0.7285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6547    1.0870   -1.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7847   -0.5527    0.2698 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9500    0.9047    0.3246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5075   -1.8889   -0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271   -0.7179    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4184    1.6297    0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -1.1302   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748   -0.1102   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809   -2.5624   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5598    0.2256   -1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1927    0.4702   -1.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6154    2.1222   -1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0757    1.8000    0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5968   -0.6812    0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6563   -1.8601   -1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792   -2.2105   -0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8041    1.2341    0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0168    2.3766   -0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519   -1.4657    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4577    1.9148    0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0509   -2.9293    1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060   -2.6983   -1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6097   -3.2259   -0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1412   -2.8856    0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 29  1  0  0  0  0
  3 14  2  0  0  0  0
  4 16  2  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 21  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00720

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CN([C@H]2C[C@H](N)[C@@H](CO)O2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N3O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4,11H2,1H3,(H,12,15,16)/t6-,7+,8+/m0/s1

> <INCHI_KEY>
ADVCGXWUUOVPPB-XLPZGREQSA-N

> <FORMULA>
C10H15N3O4

> <MOLECULAR_WEIGHT>
241.247

> <EXACT_MASS>
241.106255975

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.984921868661863

> <JCHEM_AVERAGE_POLARIZABILITY>
23.555241388672005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.85

> <JCHEM_LOGP>
-1.516312885512773

> <ALOGPS_LOGS>
-0.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.625014986426265

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.995323892472593

> <JCHEM_PKA_STRONGEST_BASIC>
8.848258214548393

> <JCHEM_POLAR_SURFACE_AREA>
104.89

> <JCHEM_REFRACTIVITY>
57.0695

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.08e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-{[5-(hydroxymethyl)-1,2-oxazol-3-yl]sulfamoyl}phenyl)acetamide

> <JCHEM_VEBER_RULE>
0

$$$$