Mrv0541 07221312492D          

 23 25  0  0  0  0            999 V2000
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   -0.2894   -0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638    0.5895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1844   -0.8339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4621   -0.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4116    0.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927    0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2030   -0.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET00765

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(C)=C(Cl)C2=C1C(=O)[C@]1(O2)[C@H](C)CC(=O)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C17H17ClO5/c1-8-5-11(21-3)13-15(14(8)18)23-17(16(13)20)9(2)6-10(19)7-12(17)22-4/h5,7,9H,6H2,1-4H3/t9-,17+/m1/s1

> <INCHI_KEY>
QNPINWFXONNRKM-XLFHBGCDSA-N

> <FORMULA>
C17H17ClO5

> <MOLECULAR_WEIGHT>
336.767

> <EXACT_MASS>
336.076451361

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.1582191120739173e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
33.38092842097088

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,6'R)-7-chloro-2',4-dimethoxy-6,6'-dimethyl-3H-spiro[1-benzofuran-2,1'-cyclohexan]-2'-ene-3,4'-dione

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.8432301133333335

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.62092103922127

> <JCHEM_PKA_STRONGEST_BASIC>
-4.444577871553183

> <JCHEM_POLAR_SURFACE_AREA>
61.830000000000005

> <JCHEM_REFRACTIVITY>
86.42389999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00765

> <NAME>
6-methyl-griseofulvin

$$$$