Mrv2104 06072104312D          

 19 21  0  0  0  0            999 V2000
 9998.4172 9997.5506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5576 9998.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8457 9997.5506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.274810000.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.9883 9999.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.845610000.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8456 9998.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.5600 9998.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.5600 9999.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.987110000.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2726 9999.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2726 9998.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9869 9998.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.416710000.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.7023 9999.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.7023 9998.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4167 9998.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1311 9998.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1311 9999.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  9  4  1  0  0  0  0
  7  3  1  0  0  0  0
 12  2  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
  1 17  2  0  0  0  0
  6 19  2  0  0  0  0
 18  7  2  0  0  0  0
 15 10  2  0  0  0  0
 13 16  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001678

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC(O)=C2C(=O)C3=CC(O)=CC=C3OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H10O5/c1-18-8-5-10(16)13-12(6-8)19-11-3-2-7(15)4-9(11)14(13)17/h2-6,15-16H,1H3

> <INCHI_KEY>
XOXYHGOIRWABTC-UHFFFAOYSA-N

> <FORMULA>
C14H10O5

> <MOLECULAR_WEIGHT>
258.229

> <EXACT_MASS>
258.052823422

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.05935897828556457

> <JCHEM_AVERAGE_POLARIZABILITY>
25.386436529185747

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,7-dihydroxy-3-methoxy-9H-xanthen-9-one

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.844838311333333

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.180837760162778

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.263553267404538

> <JCHEM_PKA_STRONGEST_BASIC>
-3.726859351280583

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
67.24130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gentisin

> <JCHEM_VEBER_RULE>
0

$$$$