455041
  -OEChem-10051722543D

 26 27  0     1  0  0  0  0  0999 V2000
    1.7149    0.1029   -1.2049 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7637    1.0680    1.0327 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1389   -1.7014   -0.9076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7539    2.2859   -0.6493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6756    0.3517   -0.0060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0517    0.4631   -0.2684 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3759   -1.4076    0.1253 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6280    0.9409   -0.0437 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3735    0.8195    1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1604    0.3420   -0.1391 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7636   -0.9954    0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7727   -0.9723    0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8231    1.0987   -0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9449   -1.6012    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1452   -0.7950    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5855    1.9924   -0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115    1.5663    1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2887   -0.1509    1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991    0.9392   -0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0638   -1.6051    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513   -0.8369    0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1316   -1.5227    0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0438   -2.6421    0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5316   -2.5432   -0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4813   -2.3819    0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2220   -0.8956   -0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4 13  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  2  0  0  0  0
  7 15  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12855

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC(=O)N(C=C1)[C@H]1CO[C@@H](CO)S1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-14-7(3-12)15-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7-/m1/s1

> <INCHI_KEY>
RYMCFYKJDVMSIR-RNFRBKRXSA-N

> <FORMULA>
C8H11N3O3S

> <MOLECULAR_WEIGHT>
229.25

> <EXACT_MASS>
229.0521124

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
21.68859090463967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.11

> <JCHEM_LOGP>
-0.9947595536666671

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.218876853023875

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.276763729752336

> <JCHEM_PKA_STRONGEST_BASIC>
0.717694431467476

> <JCHEM_POLAR_SURFACE_AREA>
88.15

> <JCHEM_REFRACTIVITY>
55.09190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
apricitabine

> <JCHEM_VEBER_RULE>
0

$$$$