122197270
  -OEChem-03032315203D

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   -0.3360   -2.9648    0.0341 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7710    2.8490    0.0946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7941   -2.3935   -0.0397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3227   -1.9857   -0.1293 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9913   -0.2985   -0.0796 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6705   -1.6320    0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9023    0.7406    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3282   -2.1954    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4911    0.2040    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3653    0.2122    0.3606 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2205   -1.1741    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234    1.1165    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104   -1.6170    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7542    1.4672   -0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009    0.6665    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1677   -0.7003    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5596   -1.1917   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6651   -0.2125   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3977    1.1577    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9889   -0.6643   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4541    2.0761   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7719    1.6216   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0432    1.1321    1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  9  1  0  0  0  0
  1 38  1  0  0  0  0
  2 14  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET03628

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCC(O)[C@@]1(O)CCC2=C(C1)C(O)=C1C(=O)C3=C(C(O)=CC=C3)C(=O)C1=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O8/c21-7-12(23)20(28)5-4-8-10(6-20)18(26)14-15(16(8)24)19(27)13-9(17(14)25)2-1-3-11(13)22/h1-3,12,21-24,26,28H,4-7H2/t12?,20-/m1/s1

> <INCHI_KEY>
CFDPRVCIBVUZSE-VLFLDKFOSA-N

> <FORMULA>
C20H18O8

> <MOLECULAR_WEIGHT>
386.356

> <EXACT_MASS>
386.10016754

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.09115892991126728

> <JCHEM_AVERAGE_POLARIZABILITY>
38.31338059328778

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8R)-8-(1,2-dihydroxyethyl)-1,6,8,11-tetrahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

> <JCHEM_LOGP>
2.626877548333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.878090722001367

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.075282841595662

> <JCHEM_PKA_STRONGEST_BASIC>
-2.976342627254005

> <JCHEM_POLAR_SURFACE_AREA>
155.52

> <JCHEM_REFRACTIVITY>
98.38979999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-N-{1-[(3-chloro-2-fluorophenyl)amino]-6-methylisoquinolin-5-yl}thieno[3,2-d]pyrimidine-7-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$