OFF
  Mrv0541 02241214012D          

 35 36  0  0  0  0            999 V2000
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   -3.4692   -1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567   -2.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4692   -2.9689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2317   -2.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192   -1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2317   -0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192   -0.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942   -0.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5817    0.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942    1.3179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433    0.6034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6558    1.3179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2433    2.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5817    2.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942    2.7468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353    1.6968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808    1.3179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8933    0.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808   -0.1110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7183    0.6034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8933    2.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7183    2.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1308    1.3179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1308    2.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558    2.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3683    3.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1933    3.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6058    4.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1933    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6058    5.6047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3683    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558    4.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0719    1.3179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889    0.8122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  3  5  1  0  0  0  0
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  5  6  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB08322

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H20O10/c24-16-7-1-14(2-8-16)5-11-20(28)32-18(13-19(26)27)22(23(30)31)33-21(29)12-6-15-3-9-17(25)10-4-15/h1-12,18,22,24-25H,13H2,(H,26,27)(H,30,31)/b11-5+,12-6+/t18-,22+/m0/s1

> <INCHI_KEY>
VJLMRHSHSNLOGC-NOPZTHQXSA-N

> <FORMULA>
C23H20O10

> <MOLECULAR_WEIGHT>
456.3989

> <EXACT_MASS>
456.10564686

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0089439936696096

> <JCHEM_AVERAGE_POLARIZABILITY>
44.30199982407547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
3.716674422666667

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.916771881894967

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.170237789544799

> <JCHEM_PKA_STRONGEST_BASIC>
-5.954732129434371

> <JCHEM_POLAR_SURFACE_AREA>
167.66

> <JCHEM_REFRACTIVITY>
113.9349

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08322

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-DEOXY-3,4-BIS-O-[3-(4-HYDROXYPHENYL)PROPANOYL]-L-THREO-PENTARIC ACID

$$$$