6245
  -OEChem-10211716203D

 33 35  0     1  0  0  0  0  0999 V2000
    2.0103   -0.5191   -0.9495 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1611    2.2461    1.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3477    2.1711   -0.4275 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8541   -2.5564   -0.3903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2044   -0.3130   -0.1232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432    1.4962   -0.5433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0732    0.8573   -0.2426 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7278   -1.3458    0.4038 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479    0.3925   -0.3856 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6996    0.9816    0.8561 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1534    1.0475    0.4314 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3113   -0.2302   -0.3869 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7466   -1.4229    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4643    0.2251   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3014   -1.6327    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3808   -0.7676    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6362   -1.9405    0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7275   -0.4082    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0731    1.7191   -0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8327    1.1554   -1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848    0.3166    1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8476    1.1435    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960   -0.1010   -1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225   -1.6602    1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7216   -1.2438    0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784   -2.2479    0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3142    2.8427    0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2758    2.1568   -0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237   -2.9074    0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832   -2.7024   -0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3833    2.7249   -0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4849   -2.2944    0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6966   -1.0581    0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 27  1  0  0  0  0
  3 11  1  0  0  0  0
  3 28  1  0  0  0  0
  4 13  1  0  0  0  0
  4 30  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 14  2  0  0  0  0
  6 19  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  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 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 29  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03172

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$