Mrv1652309042000402D          

 23 24  0  0  0  0            999 V2000
10000.0216 9999.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5923 9998.9786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.4492 9998.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.592310002.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1610 9999.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.1631 9998.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.877710002.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.161010001.4539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.592310001.4538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.877810001.0413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.877810000.2162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.5923 9999.8038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.306810000.2162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.306810001.0413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.449910001.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.735510001.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.735510000.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4499 9999.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.164410000.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.164410001.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8778 9998.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8784 9999.8022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.5920 9998.5642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  0  0  0  0
 13 14  1  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
  1 17  1  0  0  0  0
 18  3  1  0  0  0  0
 13  1  1  1  0  0  0
 12  2  1  6  0  0  0
  9  4  1  1  0  0  0
 11  5  1  1  0  0  0
 10  8  1  6  0  0  0
  6 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005057

> <DATABASE_NAME>
CDB

> <SMILES>
OC[C@H]1O[C@@H](OC2=C(\C=C/C(O)=O)C=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-5-/t10-,12-,13+,14-,15-/m1/s1

> <INCHI_KEY>
GVRIYIMNJGULCZ-QLFWQTQQSA-N

> <FORMULA>
C15H18O8

> <MOLECULAR_WEIGHT>
326.2986

> <EXACT_MASS>
326.100167552

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.48046575536168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-3-(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
-0.43554715499999985

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.200113282770712

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.202715684013416

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923461838152

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
77.18520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cis-melilotoside

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB005057

> <GENERIC_NAME>
cis-Melilotoside

$$$$