100154
  -OEChem-10051720463D

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    3.0609   -0.1067    2.2353 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5239    1.7910    0.2721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5913    1.7852    0.1439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3877    1.7887    1.8382 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0686   -2.5553   -0.7428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1015   -2.6480    0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9942   -1.3906   -0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0214   -1.4745    0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042   -1.2864    0.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115   -0.4527   -1.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    0.6218   -1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573   -0.2117    1.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7768   -0.3759    1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1271   -1.4759   -0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6876    0.7424    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6377    0.7212    1.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9881   -0.3789   -0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433    0.7197    0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6071    1.3480   -3.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659    0.6257    3.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9024    1.6060   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2912    2.8218   -0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB05284

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(=CC(OC)=C1OC)[C@@H](O)CC1=CC(O)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O6/c1-21-15-6-5-11(8-14(15)20)7-13(19)12-9-16(22-2)18(24-4)17(10-12)23-3/h5-6,8-10,13,19-20H,7H2,1-4H3/t13-/m0/s1

> <INCHI_KEY>
LGZKGOGODCLQHG-ZDUSSCGKSA-N

> <FORMULA>
C18H22O6

> <MOLECULAR_WEIGHT>
334.3637

> <EXACT_MASS>
334.141638436

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0010273211875970595

> <JCHEM_AVERAGE_POLARIZABILITY>
34.480468163495345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2S)-2-hydroxy-2-(3,4,5-trimethoxyphenyl)ethyl]-2-methoxyphenol

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.3445470566666664

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.306262343593033

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.98786823758629

> <JCHEM_PKA_STRONGEST_BASIC>
-3.114702854024842

> <JCHEM_POLAR_SURFACE_AREA>
77.38000000000001

> <JCHEM_REFRACTIVITY>
89.74539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$