445720
  -OEChem-12201913303D

 32 33  0     1  0  0  0  0  0999 V2000
   -0.4677   -0.9920   -0.6808 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4995    2.5328   -0.1680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3810    2.6589   -0.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6243    0.2544    0.7218 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6270    0.0169    2.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6507   -3.3899   -0.1336 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8067   -0.3348   -1.2929 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021    0.0019   -1.3510 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894   -0.2109    0.6324 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873    0.1075   -0.4284 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3237    1.4534   -0.6056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6454    1.5062    0.1573 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4885    0.2684   -0.1396 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6769   -1.0104    0.0784 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1510   -0.0287    0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4598   -2.2488   -0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7306   -0.1985   -0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245   -0.3864    1.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5214    1.6265   -1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4829    1.6244    1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8614    0.3146   -1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254   -1.1363    1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    0.0261   -2.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6981   -2.2080   -1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3855   -2.3584    0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5927    2.4758    0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5415    2.5874   -1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3053    0.2086    1.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2300    0.4456    1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0633   -1.3147    1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0970   -0.4175    2.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1651   -4.1649   -0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 26  1  0  0  0  0
  3 12  1  0  0  0  0
  3 27  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  5 15  2  0  0  0  0
  6 16  1  0  0  0  0
  6 32  1  0  0  0  0
  7 17  2  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 23  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03479

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C(=O)N[C@@]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O7/c1-11-7(16)9(10-8(11)17)6(15)5(14)4(13)3(2-12)18-9/h3-6,12-15H,2H2,1H3,(H,10,17)/t3-,4-,5+,6-,9+/m1/s1

> <INCHI_KEY>
RIUIMUSXAGXXON-FMTWGGRWSA-N

> <FORMULA>
C9H14N2O7

> <MOLECULAR_WEIGHT>
262.2167

> <EXACT_MASS>
262.080100812

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0018686091135831882

> <JCHEM_AVERAGE_POLARIZABILITY>
23.14738163558585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-3-methyl-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione

> <ALOGPS_LOGP>
-2.06

> <JCHEM_LOGP>
-3.1018211460000007

> <ALOGPS_LOGS>
0.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.206732871816577

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.729336199213947

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9808780669429193

> <JCHEM_POLAR_SURFACE_AREA>
139.56

> <JCHEM_REFRACTIVITY>
53.8627

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <JCHEM_VEBER_RULE>
0

$$$$