Pisatin
  Mrv2104 06072104322D          

 24 28  0  0  1  0            999 V2000
    4.4053   -0.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2386    1.7831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6187    0.9864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6401   -0.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0989   -1.8107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256    1.8023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9286    0.5879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2386    0.1895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5160    0.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9286    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5486    0.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1931   -0.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5486    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3351    0.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6672   -1.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8362    0.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8247   -0.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4884   -1.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8362    1.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142    0.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142    1.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8092   -1.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7340    1.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717   -0.2962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  7  3  1  1  0  0  0
  4 17  1  0  0  0  0
  4 22  1  0  0  0  0
  5 18  1  0  0  0  0
  5 22  1  0  0  0  0
  6 21  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
  8 24  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB001715

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@]12OC3=CC4=C(OCO4)C=C3[C@@]1(O)COC1=C2C=CC(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O6/c1-19-9-2-3-10-12(4-9)20-7-17(18)11-5-14-15(22-8-21-14)6-13(11)23-16(10)17/h2-6,16,18H,7-8H2,1H3/t16-,17+/m1/s1

> <INCHI_KEY>
LZMRDTLRSDRUSU-SJORKVTESA-N

> <FORMULA>
C17H14O6

> <MOLECULAR_WEIGHT>
314.293

> <EXACT_MASS>
314.079038171

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0590623585653026e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
31.726678937140992

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,12R)-16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,18}]icosa-2,4(8),9,13(18),14,16-hexaen-1-ol

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.7808418036666658

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.975073455591103

> <JCHEM_PKA_STRONGEST_BASIC>
-4.121902870524451

> <JCHEM_POLAR_SURFACE_AREA>
66.38000000000001

> <JCHEM_REFRACTIVITY>
77.93500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,12R)-16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,18}]icosa-2,4(8),9,13(18),14,16-hexaen-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$