5289081
  -OEChem-10051720413D

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    2.0004    0.3845   -3.1315 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0156   -0.5064   -2.4730 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6785   -0.7297    1.7966 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9926   -0.7649   -0.4543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197    0.0497    0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740   -1.0883    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9381    1.3079    0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351   -0.1353    0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7456   -0.8379    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3973    1.5175    0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7805   -0.2271   -0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9473   -2.4266    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862    2.5060    0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6527   -0.2176    1.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6743   -1.8833    0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9299    2.7493    0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8712   -3.4752    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1622   -0.4033   -0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2351   -3.2035    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6149    3.7324    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0343   -0.3939    1.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -0.4867    0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0716    3.9587    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1628   -0.1458   -2.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2296   -0.6703    0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1087   -2.6831    0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0785   -0.1479    2.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 25  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB04750

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BRJCLSQFZSHLRL-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
OC(=O)C1=CC(C(O)=O)=C(C=C1)C1=C2C=C(F)C(=O)C=C2OC2=CC(O)=C(F)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H10F2O7/c22-13-4-11-17(6-15(13)24)30-18-7-16(25)14(23)5-12(18)19(11)9-2-1-8(20(26)27)3-10(9)21(28)29/h1-7,24H,(H,26,27)(H,28,29)

> <INCHI_KEY>
BRJCLSQFZSHLRL-UHFFFAOYSA-N

> <FORMULA>
C21H10F2O7

> <MOLECULAR_WEIGHT>
412.2967

> <EXACT_MASS>
412.039459084

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.975588814860948

> <JCHEM_AVERAGE_POLARIZABILITY>
36.894646125704995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzene-1,3-dicarboxylic acid

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
3.012723871333333

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.137777282532279

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2639190275492

> <JCHEM_PKA_STRONGEST_BASIC>
-2.209335557053016

> <JCHEM_POLAR_SURFACE_AREA>
121.13

> <JCHEM_REFRACTIVITY>
111.08809999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$