Mrv1909 11201903332D          

 21 20  0  0  0  0            999 V2000
   -3.5724   -0.8238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573   -0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423   -0.8238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1423   -1.6476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276   -0.4119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4276    0.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125   -0.8238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0022   -0.4119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7127   -0.8238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4276   -0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425   -0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575   -0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.8238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575    0.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425   -1.6476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127   -1.6476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022    0.4119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276    0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127    1.6476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125   -1.6476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  2  0  0  0  0
  9 16  1  6  0  0  0
  8 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  7 21  1  1  0  0  0
M  END
> <DATABASE_ID>
DB11797

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H19NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21)/t5-,7+,8+,9+,10+/m0/s1

> <INCHI_KEY>
KBGAYAKRZNYFFG-BOHATCBPSA-N

> <FORMULA>
C11H19NO9

> <MOLECULAR_WEIGHT>
309.2699

> <EXACT_MASS>
309.105981211

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
28.419527020530456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,5R,6R,7S,8R)-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxononanoic acid

> <ALOGPS_LOGP>
-2.54

> <JCHEM_LOGP>
-3.954071259999999

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.545850426698658

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9524986481347115

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3430419163906646

> <JCHEM_POLAR_SURFACE_AREA>
184.61999999999998

> <JCHEM_REFRACTIVITY>
65.30510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.59e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-N'-cyano-N-(3,3-dimethylbutan-2-yl)-N''-(pyridin-4-yl)guanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11797

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Aceneuramic acid

> <SYNONYMS>
Aceneuramic acid; Acidium aceneuramicum; Acido aceneuramico

$$$$