Mrv1652309272007312D          

 26 27  0  0  0  0            999 V2000
10000.5946 9998.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8806 9999.0041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.1646 9998.5909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4502 9999.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.7354 9998.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.0205 9999.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5888 9996.5283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.1612 9997.3537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4502 9999.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8806 9999.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.594610000.2422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.164610000.2422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.026710001.0676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.454810000.2422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.7390 9999.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.024710000.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.3102 9999.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.3102 9999.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.0246 9998.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.7390 9999.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5901 9999.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.8758 9998.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.8758 9997.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5901 9997.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.3045 9997.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.3045 9998.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
  1 18  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 23  8  1  0  0  0  0
 24  7  1  0  0  0  0
  6 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB004963

> <DATABASE_NAME>
CDB

> <SMILES>
OC(=O)[C@@H](CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1

> <INCHI_KEY>
DOUMFZQKYFQNTF-WUTVXBCWSA-N

> <FORMULA>
C18H16O8

> <MOLECULAR_WEIGHT>
360.3148

> <EXACT_MASS>
360.084517488

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
34.54956061167712

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
3.004126281

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.944066768560225

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1312932183061957

> <JCHEM_PKA_STRONGEST_BASIC>
-6.28376227950831

> <JCHEM_POLAR_SURFACE_AREA>
144.52

> <JCHEM_REFRACTIVITY>
90.95010000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rosemary acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB004963

> <GENERIC_NAME>
Rosmarinic acid

$$$$