Mrv0541 05061307412D          

 38 45  0  0  0  0            999 V2000
    0.1744    4.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    3.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    5.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    0.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    2.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    3.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    4.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    2.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    5.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    4.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    1.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    2.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    4.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    1.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    3.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    2.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    3.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    1.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    3.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    2.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    3.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    4.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657    1.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    6.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951    0.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    1.3284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -0.2307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753    4.1348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951    5.0702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
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  8  4  2  0  0  0  0
  9  3  1  0  0  0  0
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 38 30  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB012603

> <DATABASE_NAME>
foodb

> <SMILES>
CC1=CC(O)=C2C(=O)C3=C(O)C=C(O)C4=C3C3=C2C1=C1C(C)=CC(O)=C2C(=O)C5=C(O)C=C(O)C4=C5C3=C12

> <INCHI_IDENTIFIER>
InChI=1S/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-24(16)28-26-18(12(34)6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(17)27(23)28/h3-6,31-36H,1-2H3

> <INCHI_KEY>
BTXNYTINYBABQR-UHFFFAOYSA-N

> <FORMULA>
C30H16O8

> <MOLECULAR_WEIGHT>
504.4432

> <EXACT_MASS>
504.084517488

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
50.95649342842092

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7,11,18,22,24-hexahydroxy-13,16-dimethyloctacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaene-9,20-dione

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
7.698294890666666

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.1179088207448276

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3879350822145318

> <JCHEM_PKA_STRONGEST_BASIC>
16.114078792380027

> <JCHEM_POLAR_SURFACE_AREA>
155.52

> <JCHEM_REFRACTIVITY>
139.3118

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hypericin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB012603

> <GENERIC_NAME>
Hypericin

$$$$