Mrv1652304202019342D          

 26 31  0  0  1  0            999 V2000
   22.2427  -19.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9571  -19.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4594  -19.7087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2806  -20.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6681  -19.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9606  -18.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9693  -20.3816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.9726  -19.0324    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.9571  -21.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4525  -21.0513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3860  -19.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6681  -20.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6785  -18.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1789  -20.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1824  -19.2876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.3894  -18.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1661  -19.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3860  -21.2100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6716  -17.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1730  -18.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6526  -19.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0970  -20.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4317  -17.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8726  -18.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5560  -21.0975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3962  -18.4893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  2  0  0  0  0
  7 10  1  0  0  0  0
  9 12  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 20 21  1  0  0  0  0
  3 24  1  6  0  0  0
  7 25  1  6  0  0  0
 15 26  1  6  0  0  0
  8 26  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0006558

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@]12O[C@@H]3O[C@@H]3[C@@]1([H])C1=C(O2)C=C(OC)C2=C1OC(=O)C1=C2CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H12O7/c1-20-7-4-8-11(12-14-17(23-14)24-16(12)21-8)13-10(7)5-2-3-6(18)9(5)15(19)22-13/h4,12,14,16-17H,2-3H2,1H3/t12-,14-,16+,17+/m1/s1

> <INCHI_KEY>
KHBXRZGALJGBPA-IRWJRLHMSA-N

> <FORMULA>
C17H12O7

> <MOLECULAR_WEIGHT>
328.273

> <EXACT_MASS>
328.058302738

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
30.9332054522501

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4R,6S,8S)-12-methoxy-5,7,9,20-tetraoxahexacyclo[11.7.0.0^{2,10}.0^{3,8}.0^{4,6}.0^{14,18}]icosa-1(13),2(10),11,14(18)-tetraene-17,19-dione

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
1.5560570326666667

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.788188157008925

> <JCHEM_PKA_STRONGEST_BASIC>
-4.03578193218188

> <JCHEM_POLAR_SURFACE_AREA>
83.59

> <JCHEM_REFRACTIVITY>
77.0125

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R,6S,8S)-12-methoxy-5,7,9,20-tetraoxahexacyclo[11.7.0.0^{2,10}.0^{3,8}.0^{4,6}.0^{14,18}]icosa-1(13),2(10),11,14(18)-tetraene-17,19-dione

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006558

> <GENERIC_NAME>
2,3-Epoxyaflatoxin B1

> <SYNONYMS>
(6aS,7aS,8aR,8bR)-2,3,6a,7a,8a,8b-hexahydro-4-methoxy-Cyclopent[c]oxireno[4',5']furo[3',2':4,5]furo[2,3-h][1]benzopyran-1,10-dione; 8,9-epoxy-aflatoxin B1; Aflatoxin B1 2,3-epoxide; Aflatoxin B1 8,9-epoxide; Aflatoxin B1 8,9-oxide; Aflatoxin B1 epoxide; aflatoxin B1 exo-8,9-epoxide; Aflatoxin B1 exo-8,9-oxide; Aflatoxin B1, 2,3-oxide; Aflatoxin B1-2,3-oxide; exo-Aflatoxin B1-8,9-epoxide; [6aS-(6aa,7ab,8ab,8ba)]-2,3,6a,7a,8a,8b-hexahydro-4-methoxy-Cyclopent[c]oxireno[4',5']furo[3',2':4,5]furo[2,3-h][1]benzopyran-1,10-dione

$$$$