Mrv0541 09061400412D          

 24 28  0  0  0  0            999 V2000
    5.8379    1.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0396    2.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6100    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832    3.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714    3.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585    1.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2965    2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2193    3.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220    1.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060    1.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4075    3.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5330    2.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1170    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8805    3.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7550    4.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8035    2.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5775    4.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    5.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9442    3.7240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0744    1.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604    2.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942    1.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9915    3.8997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 17  4  1  0  0  0  0
 17 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18  8  2  0  0  0  0
 19 15  2  0  0  0  0
 20 17  1  0  0  0  0
 21  1  1  0  0  0  0
 21  9  1  0  0  0  0
 22  5  1  0  0  0  0
 22 16  1  0  0  0  0
 23 10  1  0  0  0  0
 23 16  1  0  0  0  0
 24 14  1  0  0  0  0
 24 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3666

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1(O)C=COC1O2

> <INCHI_IDENTIFIER>
InChI=1S/C17H12O7/c1-21-9-6-10-13(17(20)4-5-22-16(17)23-10)14-12(9)7-2-3-8(18)11(7)15(19)24-14/h4-6,16,20H,2-3H2,1H3

> <INCHI_KEY>
MJBWDEQAUQTVKK-UHFFFAOYSA-N

> <FORMULA>
C17H12O7

> <MOLECULAR_WEIGHT>
328.273

> <EXACT_MASS>
328.058302738

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
31.021610541709514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),4,10,13(17)-pentaene-16,18-dione

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
0.9292005210000001

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.78919879223179

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.42494611226585

> <JCHEM_PKA_STRONGEST_BASIC>
-4.362528487221817

> <JCHEM_POLAR_SURFACE_AREA>
91.29000000000002

> <JCHEM_REFRACTIVITY>
79.673

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aflatoxin M1

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3666

> <NAME>
Aflatoxin M1

> <CAS>
6795-23-9

> <SYNONYMS>
4-Hydroxyaflatoxin B1; Aflatoxin m1

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Mycotoxin; Metabolite; Fungal Toxin; Natural Compound

$$$$