Mrv0541 02241201502D          

 24 27  0  0  0  0            999 V2000
   15.9081   -6.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4602   -5.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3206   -6.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2138   -5.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1276   -6.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0831   -6.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6706   -6.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9081   -7.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0831   -7.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2886   -4.7077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6706   -5.4133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3206   -8.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9081   -8.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6706   -8.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0831   -8.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1456   -8.2711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5581   -8.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5311   -9.5986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8637   -8.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2506   -7.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4660   -8.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8529   -7.5935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4221   -7.0836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7775   -9.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  3  1  2  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  2  2  0  0  0  0
 11  6  2  0  0  0  0
 12  8  1  0  0  0  0
  9  8  2  0  0  0  0
 13 12  2  0  0  0  0
 14  9  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 14  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 20  1  0  0  0  0
 24 19  1  0  0  0  0
 24 18  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011672

> <DATABASE_NAME>
bmdb

> <SMILES>
COC1=CC2=C(C(CO2)C(O)CO)C2=C1C1=C(C(=O)CC1)C(=O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H18O6/c1-23-14-5-15-17(10(7-24-15)13(22)6-19)9-4-12(21)18-8(16(9)14)2-3-11(18)20/h5,10,13,19,22H,2-4,6-7H2,1H3

> <INCHI_KEY>
QEIDPNWKOZPLQZ-UHFFFAOYSA-N

> <FORMULA>
C18H18O6

> <MOLECULAR_WEIGHT>
330.3319

> <EXACT_MASS>
330.110338308

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
33.61133151662429

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(1,2-dihydroxyethyl)-8-methoxy-5-oxatetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁴]hexadeca-1(9),2(6),7,10(14)-tetraene-13,15-dione

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
0.3993722513333331

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.016597103787728

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.853784519584291

> <JCHEM_PKA_STRONGEST_BASIC>
-2.946488276100178

> <JCHEM_POLAR_SURFACE_AREA>
93.06000000000002

> <JCHEM_REFRACTIVITY>
85.906

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(1,2-dihydroxyethyl)-8-methoxy-5-oxatetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁴]hexadeca-1(9),2(6),7,10(14)-tetraene-13,15-dione

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011672

> <GENERIC_NAME>
Aflatoxin B1 dialcohol

$$$$