445717
  -OEChem-11151910463D

 31 32  0     1  0  0  0  0  0999 V2000
    0.4601   -0.9955    0.6796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985    2.5302    0.1733 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790    2.6524    0.2785 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231    0.2816   -0.7121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171    0.0204   -2.0253 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6198   -3.3972    0.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8281   -0.3340    1.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161   -0.0017    1.3449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4755   -0.2027   -0.6388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322   -0.3610   -1.6072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3922    0.1048    0.4232 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3204    1.4477    0.6108 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6459    1.5002   -0.1450 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4881    0.2608    0.1504 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6737   -1.0173   -0.0743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1429   -0.0253   -0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394   -2.2657    0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7467   -0.1976    0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128    1.6157    1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4906    1.6209   -1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8536    0.3094    1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -1.1369   -1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121    0.0188    2.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6821   -2.2373    1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3639   -2.3956   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5845    2.4790   -0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5351    2.5776    1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2456   -0.3961   -0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877    0.4528   -2.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1635   -1.1624   -2.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001   -3.2743    0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 26  1  0  0  0  0
  3 13  1  0  0  0  0
  3 27  1  0  0  0  0
  4 14  1  0  0  0  0
  4 28  1  0  0  0  0
  5 16  2  0  0  0  0
  6 17  1  0  0  0  0
  6 31  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 23  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 29  1  0  0  0  0
 10 30  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
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01843

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$