4680
  -OEChem-10051719303D

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    6.0567    0.2340    0.6304 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -1.3593    0.3747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7011   -0.2237    0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4870    1.0271    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3079   -0.2394    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9812    0.8142    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4389    0.9631    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7722   -1.4878    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8302    0.9206   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6175   -2.6348    0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4953   -0.3021   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7261    0.6242   -0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689    0.8137    1.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2377   -2.5276    0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1030    0.4274   -0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7127    0.4239    0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9456    0.6170    1.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9423    2.7351    0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4178   -0.4787   -1.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1420    0.2582   -3.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5117   -1.1104    0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2816    1.5589   -0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3807   -3.4124    0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01113

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(OC)C=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3

> <INCHI_KEY>
XQYZDYMELSJDRZ-UHFFFAOYSA-N

> <FORMULA>
C20H21NO4

> <MOLECULAR_WEIGHT>
339.385

> <EXACT_MASS>
339.147058165

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.09596589979257059

> <JCHEM_AVERAGE_POLARIZABILITY>
36.57162759178174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
3.0800750716666663

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.025932127285557

> <JCHEM_POLAR_SURFACE_AREA>
49.81

> <JCHEM_REFRACTIVITY>
95.51749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$