Mrv2104 06072104242D          

 34 35  0  0  0  0            999 V2000
10001.108310000.9607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.393910000.5482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.679910000.9607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.966110000.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.252210000.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.538410000.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.108610003.0216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.680810002.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9661 9999.7238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.3939 9999.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6799 9999.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.1083 9999.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.821410000.5482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.536510000.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.249610000.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.962710000.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.3929 9998.4881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.8190 9999.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.536510001.7851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.108310001.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.821410002.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.393910002.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.109210002.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.394710001.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.394710000.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.109210000.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.823710000.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.823710001.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.106710000.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.392310000.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.677610000.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.6776 9999.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.3922 9999.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.1067 9999.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  1 20  1  1  0  0  0
  2  3  1  0  0  0  0
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  3  4  1  0  0  0  0
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  6 27  1  0  0  0  0
 23  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
PHUB000584

> <DATABASE_NAME>
phytohub

> <SMILES>
OC(=O)[C@@H](OC(=O)\C=C\C1=CC(O)=C(O)C=C1)[C@H](OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/s2

> <INCHI_KEY>
YDDGKXBLOXEEMN-AWVUMMQMNA-N

> <FORMULA>
C22H18O12

> <MOLECULAR_WEIGHT>
474.374

> <EXACT_MASS>
474.07982602

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0158731986123515

> <JCHEM_AVERAGE_POLARIZABILITY>
44.20109887485725

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-2,3-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})butanedioic acid

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
3.0247202606666663

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.684576453831155

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7169409199418117

> <JCHEM_PKA_STRONGEST_BASIC>
-6.2837625258906975

> <JCHEM_POLAR_SURFACE_AREA>
208.11999999999998

> <JCHEM_REFRACTIVITY>
113.2724

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chicoric acid

> <JCHEM_VEBER_RULE>
0

$$$$