Mrv1909 05192016562D          

 21 23  0  0  0  0            999 V2000
   -0.1135   -0.5886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9817   -0.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9292   -2.4514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6910   -2.7202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663    0.7032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0808    0.2907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038    0.6398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7953    1.5282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0808    2.7658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6706   -0.3324    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1567   -0.9990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6729   -1.6673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1121   -1.4137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4143    0.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7787   -1.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8958    1.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372    0.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663    1.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4143    1.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0808    1.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7953    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
 11  2  1  6  0  0  0
 12  3  1  6  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  6 21  2  0  0  0  0
  7 17  3  0  0  0  0
  8 20  2  0  0  0  0
  8 21  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  1  0  0  0
 14 16  2  0  0  0  0
 16 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15686

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC=NN2C1=CC=C2[C@@]1(O[C@H](CO)[C@@H](O)[C@H]1O)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C12H13N5O4/c13-4-12(10(20)9(19)7(3-18)21-12)8-2-1-6-11(14)15-5-16-17(6)8/h1-2,5,7,9-10,18-20H,3H2,(H2,14,15,16)/t7-,9-,10-,12+/m1/s1

> <INCHI_KEY>
BRDWIEOJOWJCLU-LTGWCKQJSA-N

> <FORMULA>
C12H13N5O4

> <MOLECULAR_WEIGHT>
291.267

> <EXACT_MASS>
291.096753919

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7975582998596392

> <JCHEM_AVERAGE_POLARIZABILITY>
26.992798788897403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R)-2-{4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl}-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
-1.8800288793333335

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.815765405823724

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.128865674785722

> <JCHEM_PKA_STRONGEST_BASIC>
0.6479240588136553

> <JCHEM_POLAR_SURFACE_AREA>
149.92

> <JCHEM_REFRACTIVITY>
81.95

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R)-2-{4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl}-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15686

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
GS-441524

$$$$