P2N
  Mrv0541 02241214022D          

 23 24  0  0  0  0            999 V2000
   -0.7735   -0.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4880   -0.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024   -0.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9169   -0.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9169    0.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024    0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4880    0.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7735    0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7735    1.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590    1.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6555    1.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6555    0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699    0.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699   -0.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6555   -0.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6555   -1.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590   -2.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7735   -1.7314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590   -0.4939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024   -1.7314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6314    0.7436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024    1.5686    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4880    1.9811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  2  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08346

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC(O)=C2C(CC(=O)CCCC\C=C\CCOC2=O)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C17H19ClO5/c18-16-12-9-11(19)7-5-3-1-2-4-6-8-23-17(22)15(12)13(20)10-14(16)21/h2,4,10,20-21H,1,3,5-9H2/b4-2+

> <INCHI_KEY>
YUZYDHRGGDTZLG-DUXPYHPUSA-N

> <FORMULA>
C17H19ClO5

> <MOLECULAR_WEIGHT>
338.783

> <EXACT_MASS>
338.092101425

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.48650232776165137

> <JCHEM_AVERAGE_POLARIZABILITY>
33.728554627425495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E)-13-chloro-14,16-dihydroxy-3,4,7,8,9,10,11,12-octahydro-1H-2-benzoxacyclotetradecine-1,11-dione

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
4.478935257333333

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.846437539747683

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.025893328045197

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3044046230224176

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
88.72549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08346

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5Z)-13-CHLORO-14,16-DIHYDROXY-3,4,7,8,9,10-HEXAHYDRO-1H-2-BENZOXACYCLOTETRADECINE-1,11(12H)-DIONE

$$$$