Mrv0541 02231217512D          

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   -0.1320   -3.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623   -2.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748   -3.0745    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3802   -2.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626   -2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804   -3.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7229   -0.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB04696

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=C(Br)C=C(C=C1)C1(OC(=O)C2=C3C(C=CC=C13)=C(Cl)C=C2)C1=CC(Br)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H13Br2ClO4/c25-17-10-12(4-8-20(17)28)24(13-5-9-21(29)18(26)11-13)16-3-1-2-14-19(27)7-6-15(22(14)16)23(30)31-24/h1-11,28-29H

> <INCHI_KEY>
GFGZCXHXQCQRFP-UHFFFAOYSA-N

> <FORMULA>
C24H13Br2ClO4

> <MOLECULAR_WEIGHT>
560.619

> <EXACT_MASS>
557.886911905

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.2210687333517113

> <JCHEM_AVERAGE_POLARIZABILITY>
47.3634402618298

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4-bis(3-bromo-4-hydroxyphenyl)-10-chloro-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-2-one

> <ALOGPS_LOGP>
6.90

> <JCHEM_LOGP>
7.484328140000001

> <ALOGPS_LOGS>
-6.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.377325939789952

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.775265925301185

> <JCHEM_PKA_STRONGEST_BASIC>
-6.679680907249676

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
127.53790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04696

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-CHLORO-3',3''-DIBROMOPHENOL-1,8-NAPHTHALEIN

$$$$