Mrv1718010211716202D          

 19 21  0  0  0  0            999 V2000
    0.0133   -1.0240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2474   -1.8068    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6649   -0.5545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1084   -1.8068    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3172   -1.0216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6042   -2.4590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131   -0.1971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807    0.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    0.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4259    1.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3991    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877    0.1159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0397    0.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9780    1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849    1.5136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151    2.4759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156   -0.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0397    0.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346   -2.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  4  6  1  6  0  0  0
  5  4  1  0  0  0  0
  1  7  1  1  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 10  8  2  0  0  0  0
 13 12  2  0  0  0  0
 14 10  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  2  0  0  0  0
 14 16  1  0  0  0  0
  5 17  1  1  0  0  0
 17 18  1  0  0  0  0
  2 19  1  6  0  0  0
M  END
> <DATABASE_ID>
DB03172

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC=NC2=C1C=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/t6-,7-,8-,11-/m1/s1

> <INCHI_KEY>
HDZZVAMISRMYHH-KCGFPETGSA-N

> <FORMULA>
C11H14N4O4

> <MOLECULAR_WEIGHT>
266.2533

> <EXACT_MASS>
266.101504956

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
25.646562811150424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R)-2-{4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-5-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-1.2784600616666668

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.89182730482122

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.455670634153243

> <JCHEM_PKA_STRONGEST_BASIC>
6.509414392261221

> <JCHEM_POLAR_SURFACE_AREA>
126.65

> <JCHEM_REFRACTIVITY>
65.3716

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tubercidin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03172

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03017

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tubercidin

> <SYNONYMS>
7-deazaadenosine; Sparsomycin A; Tubercidine

$$$$