M1S
  Mrv0541 02241213542D          

 24 25  0  0  0  0            999 V2000
   -1.0989   -1.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -0.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5251   -0.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2129   -0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1622    0.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237    0.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7359    0.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975    0.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468    1.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083    1.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5653    1.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813    1.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7491    0.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1604    0.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658   -0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3274   -1.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4618   -2.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604   -0.6563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5758   -1.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8499    0.7984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3730    1.5340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6345    1.9019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1496   -1.8475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  2  0  0  0  0
  1 24  1  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  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08153

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H21ClO5/c19-17-13-10-12(20)8-6-4-2-1-3-5-7-9-24-18(23)16(13)14(21)11-15(17)22/h3,5,11,21-22H,1-2,4,6-10H2/b5-3+

> <INCHI_KEY>
VZTAZMSAAIUZJV-HWKANZROSA-N

> <FORMULA>
C18H21ClO5

> <MOLECULAR_WEIGHT>
352.809

> <EXACT_MASS>
352.107751489

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.4865023277523048

> <JCHEM_AVERAGE_POLARIZABILITY>
36.14707451779704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E)-14-chloro-15,17-dihydroxy-1,3,4,7,8,9,10,11,12,13-decahydro-2-benzoxacyclopentadecine-1,12-dione

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
4.9235039223333334

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.846437540965406

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.025893328059448

> <JCHEM_PKA_STRONGEST_BASIC>
-4.304404623021904

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
93.32649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08153

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5E)-14-CHLORO-15,17-DIHYDROXY-4,7,8,9,10,11-HEXAHYDRO-2-BENZOXACYCLOPENTADECINE-1,12(3H,13H)-DIONE

$$$$