Mrv0541 02231220432D          

 23 27  0  0  0  0            999 V2000
   16.0372   -6.5361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7808   -5.6189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5191   -4.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9611   -6.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0815   -3.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2567   -2.9276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0372   -5.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8178   -5.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5558   -5.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5323   -5.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2467   -5.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8178   -6.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9974   -5.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8085   -5.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5558   -4.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0041   -4.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2467   -6.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3154   -4.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5323   -6.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8191   -3.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7808   -4.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2598   -3.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9611   -7.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4 17  1  0  0  0  0
  4 23  1  0  0  0  0
  5 20  2  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 19  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 21  2  0  0  0  0
 16 20  1  0  0  0  0
 16 22  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3598

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C2C3C=COC3OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3

> <INCHI_KEY>
OQIQSTLJSLGHID-UHFFFAOYSA-N

> <FORMULA>
C17H12O6

> <MOLECULAR_WEIGHT>
312.2736

> <EXACT_MASS>
312.063388116

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
30.07014881116413

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
1.5843809030000005

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.787312891010785

> <JCHEM_PKA_STRONGEST_BASIC>
-4.4404302662976205

> <JCHEM_POLAR_SURFACE_AREA>
71.06

> <JCHEM_REFRACTIVITY>
78.58509999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aflatoxin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3598

> <NAME>
Aflatoxin B1

> <CAS>
1162-65-8

> <SYNONYMS>
AFB1; AFBI; Aflatoxin b1

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

$$$$