14017587
  -OEChem-11191922333D

 40 39  0     1  0  0  0  0  0999 V2000
   -1.5487   -0.6073    2.3340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3385    1.3177    1.6782 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9766    0.1255    1.9964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0665    2.9263   -0.5646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9269    1.1992   -2.6207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3198   -2.9338   -1.3889 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0507    2.0075    0.5905 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3107    1.6990   -0.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6707   -0.3375   -1.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925   -2.0581    0.3835 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4307   -0.6603    0.1820 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7287   -0.3160    0.9425 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2080    1.1437    0.8138 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7818    0.2134    0.5811 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6005    1.5740   -0.6111 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1102   -0.1403   -0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6612    0.7206   -1.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5710   -3.0697   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618    0.9447   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0458   -4.4182   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4765    0.6697   -0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092   -0.5202   -0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5351   -0.9858    0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4517    1.8285    1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410    1.2587    0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7008    1.5901   -1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9322   -0.3199   -1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5362   -1.0438    0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4814   -2.2988    1.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6034    0.7541   -0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3357   -0.3197   -1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835   -1.5402    2.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6349    2.2395    1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6764    0.7553    2.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2839    3.1916   -1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2725   -4.6014    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5182   -5.1991   -0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364   -4.4541   -0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6078    0.6206   -3.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1751    1.5661   -0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 32  1  0  0  0  0
  2 13  1  0  0  0  0
  2 33  1  0  0  0  0
  3 14  1  0  0  0  0
  3 34  1  0  0  0  0
  4 15  1  0  0  0  0
  4 35  1  0  0  0  0
  5 17  1  0  0  0  0
  5 39  1  0  0  0  0
  6 18  2  0  0  0  0
  7 19  2  0  0  0  0
  8 21  1  0  0  0  0
  8 40  1  0  0  0  0
  9 21  2  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
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 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
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 14 25  1  0  0  0  0
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 16 28  1  0  0  0  0
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 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11797

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$