44468216
  -OEChem-05192012563D

 34 36  0     1  0  0  0  0  0999 V2000
    2.1164   -0.6496   -0.8140 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9855    2.0253    1.3187 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4932    1.8236    0.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841   -2.9352    0.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653    0.0767   -0.0403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6473    1.3830    0.2701 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865    2.1696   -2.1896 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9830    0.8461    0.5256 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8908   -1.2827    0.2117 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0410    0.2335   -0.4036 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4759    0.7402    0.9870 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9904    0.6869    0.9331 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2294   -0.5602    0.0993 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2795   -0.5315   -0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2682   -1.8393    0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5408   -1.8629   -0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9545    1.3182   -1.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4774   -0.8473   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330   -2.0643   -0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8215   -0.4191    0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8864    1.6889    0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1363    0.0446    1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4568    0.6700    1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1342   -0.4858   -0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3215   -2.0144    1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0816   -1.8064    1.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1872   -2.6133   -0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0177    1.9665    1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586    1.7240    0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710   -2.9951   -0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5084   -3.7376    0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1021    2.7381    0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7862   -2.2656   -0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8260   -0.9568    0.4309 H   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
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3 12  1  0  0  0  0
  3 29  1  0  0  0  0
  4 15  1  0  0  0  0
  4 31  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
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  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 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  1  0  0  0  0
 16 27  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 30  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15686

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$