1794427
  -OEChem-10051722393D

 43 44  0     1  0  0  0  0  0999 V2000
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   -4.3759   -1.0402    1.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2792    3.1535   -0.4273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2927    1.5258    0.5209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2656   -2.5621   -1.7381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1308   -3.4529    0.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3354    0.4509    2.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6628   -1.7287    0.8328 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3949   -0.0879   -1.2882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8066   -1.0453   -0.0043 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3597    1.0217    0.2742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3870   -0.4889    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7104   -0.2847   -0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2445    1.7612   -0.7353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6808    1.2292   -0.7352 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7664   -2.4871   -0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1108    0.8730    0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015    0.8376    0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573    0.2951    0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    0.1919    0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5023   -0.7279    0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585    1.0167   -0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7814   -0.8255    0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2376    0.9192   -1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1489   -0.0019   -0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940    1.2592    1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8614   -0.6920   -0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8157   -1.0235    0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7430   -0.6412   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4156   -0.4587   -2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8159    1.6690   -1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2678    1.7504   -1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7567   -1.4850    1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3595    3.4687   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2037    1.1873    0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2302   -3.4866   -2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417    1.2402   -0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1472   -0.1181    1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241   -1.3748    1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2902    1.7621   -1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5199    1.5666   -2.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5702   -1.4590    0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7786   -0.9577   -1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  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
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  4 35  1  0  0  0  0
  5 16  1  0  0  0  0
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  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 23  1  0  0  0  0
  8 42  1  0  0  0  0
  9 25  1  0  0  0  0
  9 43  1  0  0  0  0
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 24 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12029

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1

> <INCHI_KEY>
CWVRJTMFETXNAD-JUHZACGLSA-N

> <FORMULA>
C16H18O9

> <MOLECULAR_WEIGHT>
354.3087

> <EXACT_MASS>
354.095082174

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.005939538769421

> <JCHEM_AVERAGE_POLARIZABILITY>
33.416314108940696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
-0.26852975799999984

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.20854914523281

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3338531471838464

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2318239809154075

> <JCHEM_POLAR_SURFACE_AREA>
164.75

> <JCHEM_REFRACTIVITY>
83.23470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$