Mrv0541 02271201272D          

 25 28  0  0  0  0            999 V2000
   -1.3554    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6409   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6409    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041    0.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041   -1.1332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084   -0.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1663   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084    0.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0460    1.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210    1.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459   -0.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584    0.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209   -1.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459   -1.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584   -0.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7843   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085    1.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4585    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2835    1.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0460    2.6804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084   -2.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  9  1  0  0  0  0
 11  7  2  0  0  0  0
 13 11  1  0  0  0  0
 11 10  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 12 15  1  0  0  0  0
  9 16  2  0  0  0  0
 14 18  1  0  0  0  0
 14 10  2  0  0  0  0
 10  9  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
 13 21  2  0  0  0  0
 12 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM041644

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)C1CC2=C3C(OC4=C(O)C(O)=CC=C4C=C3C1=O)=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H12O7/c19-11-3-2-8-6-9-13-7(5-10(14(9)21)18(23)24)1-4-12(20)17(13)25-16(8)15(11)22/h1-4,6,10,19-20,22H,5H2,(H,23,24)

> <INCHI_KEY>
AMPDZVASNOBSQZ-UHFFFAOYSA-N

> <FORMULA>
C18H12O7

> <MOLECULAR_WEIGHT>
340.2837

> <EXACT_MASS>
340.058302738

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
32.80911971391396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5,17-trihydroxy-11-oxo-2-oxatetracyclo[8.7.1.0³,⁸.0¹⁴,¹⁸]octadeca-1(17),3,5,7,9,14(18),15-heptaene-12-carboxylic acid

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.790486526

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.690090283207153

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0946278226027912

> <JCHEM_PKA_STRONGEST_BASIC>
-6.22802483754379

> <JCHEM_POLAR_SURFACE_AREA>
124.28999999999999

> <JCHEM_REFRACTIVITY>
86.7452

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,17-trihydroxy-11-oxo-2-oxatetracyclo[8.7.1.0³,⁸.0¹⁴,¹⁸]octadeca-1(17),3,5,7,9,14(18),15-heptaene-12-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Salvianolic acid D

$$$$