Mrv1909 12201918302D          

 18 19  0  0  0  0            999 V2000
   -0.2689    0.3254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1435    1.0399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2689    1.7544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9685    1.0399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3810    1.7544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810    0.3254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2060    0.3254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9685   -0.3890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3810   -1.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9685   -1.8179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435   -0.3890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7538   -0.3419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5386   -0.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060   -0.5719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5386    0.7379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7538    0.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7538    1.8179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  6  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 15  1  0  0  0  0
 18 15  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03479

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB03479

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01600

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
8,9,10-trihydroxy-7-hydroxymethyl-3-methyl-6-oxa-1,3-diaza-spiro[4.5]decane-2,4-dione

$$$$