444456
  -OEChem-01132009033D

 35 35  0     1  0  0  0  0  0999 V2000
    0.2773    1.0403   -0.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631   -2.5585    0.4451 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695   -2.5432   -1.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5779   -0.2459   -1.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6651    3.3957   -0.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124   -1.1508    2.5240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8057    0.3212   -0.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0971    0.1141   -1.6998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7137    0.0601    0.5875 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2535    0.9729    2.7085 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0912   -1.3847   -0.2248 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2803   -0.1172    0.5537 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6001   -1.4917   -0.4399 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1537   -0.1900   -1.0166 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7018    1.0128   -0.1844 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1225    2.3305   -0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820   -0.1661    2.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4980    0.1605   -0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7420    0.4401   -1.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3792   -1.4041   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266   -1.7659    0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219   -0.0745   -2.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1503    0.9783    0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745    2.4514   -1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096    2.4079   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1915    0.1156    1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1587   -2.6714    1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273   -2.3281   -2.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8352   -1.0288   -1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649    1.0559    3.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893    1.7708    2.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993    3.3125    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7313   -0.4666   -1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5105    1.3205   -1.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7400    0.5621   -0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5 16  1  0  0  0  0
  5 32  1  0  0  0  0
  6 17  2  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 18  2  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 26  1  0  0  0  0
 10 17  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04013

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([H])C(=O)[C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N([H])C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N2O8/c1-18-8(17)11-9(7(10)16)6(15)5(14)4(13)3(2-12)19-9/h3-6,12-15H,2H2,1H3,(H2,10,16)(H,11,17)/t3-,4-,5+,6-,9+/m1/s1

> <INCHI_KEY>
ZQTAMPRAONLFQI-FMTWGGRWSA-N

> <FORMULA>
C9H16N2O8

> <MOLECULAR_WEIGHT>
280.2319

> <EXACT_MASS>
280.090665498

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.8561662156994973e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
24.80666632482086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl N-[(2S,3R,4S,5S,6R)-2-carbamoyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamate

> <ALOGPS_LOGP>
-2.42

> <JCHEM_LOGP>
-3.3915571756666667

> <ALOGPS_LOGS>
-0.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.485677350886883

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.951047358724086

> <JCHEM_PKA_STRONGEST_BASIC>
-2.980878065530314

> <JCHEM_POLAR_SURFACE_AREA>
171.57000000000002

> <JCHEM_REFRACTIVITY>
56.8129

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-9-[(2R,3R,4S,5R)-5-({[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-7-methyl-6-oxo-3H-9lambda5-purin-9-ylium

> <JCHEM_VEBER_RULE>
0

$$$$