Mrv1909 01132020112D          

 20 22  0  0  0  0            999 V2000
    1.9452   -0.1649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483    1.6298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954    2.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098    0.7358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2373   -2.0444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2578   -0.5555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9722   -1.7930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2578   -3.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4935    0.0674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2786    0.3210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4958    1.4024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2800    1.1460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2373   -0.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423    2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -0.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187   -1.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -1.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2578   -2.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9722   -0.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0759   -0.5168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
 12  2  1  1  0  0  0
  3 14  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  2  0  0  0  0
  7 18  2  0  0  0  0
  7 19  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  6  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
  9 20  1  1  0  0  0
M  END
> <DATABASE_ID>
DB11676

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(N[C@H](CO)[C@@H](O)[C@H]1O)C1=CNC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C11H15N5O3/c12-11-8-6(14-3-15-11)4(1-13-8)7-10(19)9(18)5(2-17)16-7/h1,3,5,7,9-10,13,16-19H,2H2,(H2,12,14,15)/t5-,7+,9-,10+/m1/s1

> <INCHI_KEY>
AMFDITJFBUXZQN-KUBHLMPHSA-N

> <FORMULA>
C11H15N5O3

> <MOLECULAR_WEIGHT>
265.2685

> <EXACT_MASS>
265.117489371

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9744705958996407

> <JCHEM_AVERAGE_POLARIZABILITY>
25.631083358328027

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.17

> <JCHEM_LOGP>
-2.144534519

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.585628077269753

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.947889461675235

> <JCHEM_PKA_STRONGEST_BASIC>
8.463640264240713

> <JCHEM_POLAR_SURFACE_AREA>
140.31

> <JCHEM_REFRACTIVITY>
67.2874

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
incyclinide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11676

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Galidesivir

> <SYNONYMS>
Galidesivir; Galidésivir; Galidesivirum; Immucillin A; Immucillin-A

$$$$