NP4
  Mrv0541 02241213592D          

 22 23  0  0  0  0            999 V2000
   -0.9247   -0.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7094   -0.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4398   -1.5237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4238   -0.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1383   -0.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1383    0.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4238    0.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7094    0.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9247    0.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4398    1.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3852    1.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977    0.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6227    0.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352   -0.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6227   -0.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977   -0.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3852   -1.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4196   -0.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4238   -1.7448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8528    0.7302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4238    1.5552    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8367    2.0574    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 18  2  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  2  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
M  END
> <DATABASE_ID>
DB08292

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H17ClO5/c17-15-11-8-10(18)6-4-2-1-3-5-7-22-16(21)14(11)12(19)9-13(15)20/h1,3,9,19-20H,2,4-8H2/b3-1-

> <INCHI_KEY>
AQKZYZQONWDDLS-IWQZZHSRSA-N

> <FORMULA>
C16H17ClO5

> <MOLECULAR_WEIGHT>
324.756

> <EXACT_MASS>
324.076451361

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.48650232917265573

> <JCHEM_AVERAGE_POLARIZABILITY>
31.2792668779353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-12-chloro-13,15-dihydroxy-1,3,4,7,8,9,10,11-octahydro-2-benzoxacyclotridecine-1,10-dione

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
4.034366592333333

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.846437504593132

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.025893325657697

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3044046231758415

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
84.12449999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08292

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5Z)-12-CHLORO-13,15-DIHYDROXY-4,7,8,9-TETRAHYDRO-2-BENZOXACYCLOTRIDECINE-1,10(3H,11H)-DIONE

$$$$