500902
  -OEChem-11111920293D

 33 34  0     1  0  0  0  0  0999 V2000
    1.2595    0.7411    0.8902 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9961   -2.4228   -0.7671 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -1.7503    0.4913 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9466    2.9395    0.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6926   -2.0852    1.0789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8497   -0.0810    0.3061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123   -0.5586    0.3634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7641    1.0091   -0.3729 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367   -1.0248   -0.6810 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6959   -0.7218   -0.3411 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5217   -0.4350    0.5325 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6296    0.5718    0.4744 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8197   -0.3917   -2.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0605    1.8106   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1339    1.1667   -0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9124   -0.9679    0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3767    1.5784   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4652    0.6220   -0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3415   -0.6534   -1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716   -1.1300    1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2214    0.5007    1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2119   -0.6543   -2.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9303    0.6929   -2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341   -0.7995   -2.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4363    1.9995   -1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1019    1.7279   -0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811   -2.7826   -1.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1577   -1.5008    0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3082    1.8312   -0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    2.9997    0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074    2.5506   -0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9925    1.9181   -0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5384    0.3883   -0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 27  1  0  0  0  0
  3 10  1  0  0  0  0
  3 28  1  0  0  0  0
  4 14  1  0  0  0  0
  4 30  1  0  0  0  0
  5 16  2  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  2  0  0  0  0
  8 18  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13921

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1N1C=CC(N)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N3O5/c1-10(17)7(15)5(4-14)18-8(10)13-3-2-6(11)12-9(13)16/h2-3,5,7-8,14-15,17H,4H2,1H3,(H2,11,12,16)/t5-,7-,8-,10-/m1/s1

> <INCHI_KEY>
PPUDLEUZKVJXSZ-VPCXQMTMSA-N

> <FORMULA>
C10H15N3O5

> <MOLECULAR_WEIGHT>
257.246

> <EXACT_MASS>
257.101170595

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
24.39009800885083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
-1.92

> <JCHEM_LOGP>
-2.5169406159999994

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.78120572372987

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.432154058581194

> <JCHEM_PKA_STRONGEST_BASIC>
4.275594086958863

> <JCHEM_POLAR_SURFACE_AREA>
128.61

> <JCHEM_REFRACTIVITY>
59.183

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorphenesin carbamate

> <JCHEM_VEBER_RULE>
0

$$$$