Mrv0541 02271201272D          

 30 31  0  0  0  0            999 V2000
   -2.4161    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1305    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1305    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2727    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563    1.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418    2.8286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8708    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8708    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852    3.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563    3.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0142    3.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0142    1.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7286    2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7286    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4431    3.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4431    1.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8450    0.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8450    2.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016    3.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016    4.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871    2.8286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 19 14  2  0  0  0  0
 14 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
  3 25  1  0  0  0  0
  2 26  1  0  0  0  0
  1 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM041645

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)CC1=C(O)C(O)=CC=C1\C=C\C(=O)OC(CC1=CC=C(O)C(O)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O10/c21-13-4-1-10(7-15(13)23)8-16(20(28)29)30-18(26)6-3-11-2-5-14(22)19(27)12(11)9-17(24)25/h1-7,16,21-23,27H,8-9H2,(H,24,25)(H,28,29)/b6-3+

> <INCHI_KEY>
KFCMFABBVSIHTB-ZZXKWVIFSA-N

> <FORMULA>
C20H18O10

> <MOLECULAR_WEIGHT>
418.3509

> <EXACT_MASS>
418.089996796

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
39.11657713471362

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.641874570333333

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.678479096003786

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.999395018604217

> <JCHEM_PKA_STRONGEST_BASIC>
-6.2891616673888295

> <JCHEM_POLAR_SURFACE_AREA>
181.82

> <JCHEM_REFRACTIVITY>
102.2577

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(2E)-3-[2-(carboxymethyl)-3,4-dihydroxyphenyl]prop-2-enoyl]oxy}-3-(3,4-dihydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Salvianolic acid G

$$$$