Mrv1909 11151915462D          

 21 22  0  0  0  0            999 V2000
   -0.3771    0.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339   -1.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6146   -1.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4397    0.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2653    1.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4397    1.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9724   -0.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202   -0.6300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048    0.4499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9724    0.9348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353    0.0374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3771   -0.6770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2021   -0.6770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6146    0.0374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2021    0.7518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5202    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6146    1.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5382   -1.1412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189    1.4435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397    0.7267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
  1 15  1  0  0  0  0
 12  2  1  6  0  0  0
 13  3  1  1  0  0  0
 14  4  1  6  0  0  0
  5 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  1  0  0  0
M  END
> <DATABASE_ID>
DB01843

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])N1C(=O)N([H])[C@@]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H13N3O7/c9-11-6(16)8(10-7(11)17)5(15)4(14)3(13)2(1-12)18-8/h2-5,12-15H,1,9H2,(H,10,17)/t2-,3-,4+,5-,8+/m1/s1

> <INCHI_KEY>
KLJXQBRQPPSXPZ-WWHASAIZSA-N

> <FORMULA>
C8H13N3O7

> <MOLECULAR_WEIGHT>
263.2047

> <EXACT_MASS>
263.075349785

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
22.51412379901692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-3.621972904666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.204631154821223

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.62746438890398

> <JCHEM_PKA_STRONGEST_BASIC>
1.849824269626199

> <JCHEM_POLAR_SURFACE_AREA>
165.58000000000004

> <JCHEM_REFRACTIVITY>
53.4501

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(L)-canavanine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01843

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01596

> <DRUG_GROUPS>
experimental

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

$$$$