Mrv0541 02231219392D          

 25 26  0  0  1  0            999 V2000
   26.1507  -15.5430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1671  -13.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5796  -16.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0086  -15.5430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8171  -13.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1492  -15.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1492  -16.7805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5796  -12.4640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4362  -14.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5796  -13.8929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.5796  -15.5430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.8651  -15.1305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.2941  -15.1305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.8651  -14.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2941  -14.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9921  -13.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4362  -15.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7216  -15.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0072  -15.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8637  -15.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8637  -16.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2927  -15.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5783  -15.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5783  -16.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2927  -16.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
  1 17  1  0  0  0  0
 10  2  1  1  0  0  0
 11  3  1  1  0  0  0
 13  4  1  1  0  0  0
  5 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 22 25  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB12029

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB12029

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Chlorogenic Acid

$$$$