119184
  -OEChem-10051722323D

 30 31  0     1  0  0  0  0  0999 V2000
    1.3008   -0.3859   -1.1598 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2445    2.0176   -0.3726 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8950   -2.6638   -0.9970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7357    2.3248   -0.8458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8192    0.2558   -0.3954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1929    0.6606   -0.3376 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5858   -0.2262    2.8192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6806   -1.0487    0.1857 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635    1.1385    0.6707 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7145    0.8732    0.2996 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5348    0.6836   -0.5918 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6531   -0.3065   -0.6714 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9910   -1.6401   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8843    0.3749    1.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0517   -1.0645   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9117    1.1435   -0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2759   -1.5479    0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3994   -0.5889   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0649    2.2008    0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    0.6861    1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5462    1.4966   -1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2964   -0.1516   -1.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2908   -1.8873    0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0095   -1.6319    0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7225    2.1715   -1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988   -1.7231    0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1195   -3.5014   -0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4680   -2.5769    0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8732   -2.0125    0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4775   -0.4294    0.0841 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 10  1  0  0  0  0
  2 25  1  0  0  0  0
  3 13  1  0  0  0  0
  3 27  1  0  0  0  0
  4 16  2  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  2  0  0  0  0
  7 14  3  0  0  0  0
  8 18  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11667

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N4O4/c11-3-5-8(16)6(4-15)18-9(5)14-2-1-7(12)13-10(14)17/h1-2,5-6,8-9,15-16H,4H2,(H2,12,13,17)/t5-,6+,8-,9+/m0/s1

> <INCHI_KEY>
DCYBPMFXJCWXNB-JWIUVKOKSA-N

> <FORMULA>
C10H12N4O4

> <MOLECULAR_WEIGHT>
252.23

> <EXACT_MASS>
252.085854882

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.107202933142787

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R)-2-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile

> <ALOGPS_LOGP>
-1.60

> <JCHEM_LOGP>
-2.441920297333333

> <ALOGPS_LOGS>
-1.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.7023383995177

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.120676009435794

> <JCHEM_PKA_STRONGEST_BASIC>
-0.23333696750985877

> <JCHEM_POLAR_SURFACE_AREA>
132.17000000000002

> <JCHEM_REFRACTIVITY>
58.40250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile

> <JCHEM_VEBER_RULE>
0

$$$$