10445549
  -OEChem-01132015113D

 34 36  0     1  0  0  0  0  0999 V2000
    2.4471    2.2443    1.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5333   -0.0916    1.9376 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302   -1.7323   -2.1406 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6620    0.0358   -1.1329 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5752    1.5217   -0.9424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8875   -1.1079    0.6843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2557   -1.6619    0.7747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9324   -0.2407   -0.1734 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550    1.1684   -0.4099 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6171    1.1016    1.0208 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8884   -0.3164   -0.4125 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4463   -0.1812    1.0382 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4441    1.0653   -0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3550   -1.7177   -0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2469    0.0186    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2887    1.9792   -1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5723    0.3249   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5878   -0.5325    0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9436   -1.8776    1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3732    2.0951   -0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8623    1.0931    1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6804    0.4024   -0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219   -1.0348    1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0343   -0.7686   -1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5796   -2.4748   -0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2295   -1.9991   -0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0939    2.9150   -1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    3.0288    1.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677    0.0946    2.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3988    1.9976   -1.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9483   -1.4815   -2.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7093   -2.7925    1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6492   -0.8892    0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1843    0.6036   -0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 28  1  0  0  0  0
  2 12  1  0  0  0  0
  2 29  1  0  0  0  0
  3 14  1  0  0  0  0
  3 31  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 30  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
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11676

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$