NOM
  Mrv0541 02231215382D          

 25 28  0  0  0  0            999 V2000
    2.3788    1.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5730    1.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0168    0.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2664   -0.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0721   -0.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6284    0.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2110    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3452    0.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0956   -0.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101   -0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9597   -1.5340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385    1.6114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3217   -1.1018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1510    0.3928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7072   -0.2165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4576   -1.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6519   -1.1799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4023   -1.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585    0.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3667    0.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9760    1.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5586    1.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8045    0.8628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438   -0.6042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0815   -1.3052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  1  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 24  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 25  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01668

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CC(=O)O[C@]1([H])C1=C(C(=O)C3=C(C=CC=C3O)C1=O)[C@]([H])(C)O2

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O6/c1-6-11-13(16-9(21-6)5-10(18)22-16)14(19)7-3-2-4-8(17)12(7)15(11)20/h2-4,6,9,16-17H,5H2,1H3/t6-,9-,16-/m0/s1

> <INCHI_KEY>
XUWPJKDMEZSVTP-UOSCCXBLSA-N

> <FORMULA>
C16H12O6

> <MOLECULAR_WEIGHT>
300.2629

> <EXACT_MASS>
300.063388116

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.05775783770762456

> <JCHEM_AVERAGE_POLARIZABILITY>
29.007573448241533

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(11R,15S,17S)-4-hydroxy-17-methyl-12,16-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
1.4574891886666665

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.212551607472523

> <JCHEM_PKA_STRONGEST_BASIC>
-4.220759825562076

> <JCHEM_POLAR_SURFACE_AREA>
89.90000000000002

> <JCHEM_REFRACTIVITY>
74.2609

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01668

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02375

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Nanaomycin D

$$$$