70882
  -OEChem-10051722433D

 44 46  0     0  0  0  0  0  0999 V2000
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   -4.9845   -0.2739    0.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3697   -0.9366    0.2223 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8357    0.0733    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5594    0.1309    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345   -1.1870    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819    1.4238   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7617   -2.1263    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6130   -2.3047    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6426    1.2071   -0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8355   -1.2844    0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6541   -3.3062    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7896    1.2918   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0324    1.0922   -0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6276   -0.1508    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0060   -3.9940   -0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670    1.0364   -1.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4574    1.4300    1.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8563    0.9150   -1.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    1.3087    1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5461    1.0512   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1675    2.9388    0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6245   -0.5390   -1.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9826    2.1445    0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.8580   -1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2119    2.1921   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152   -2.2486    0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5797   -2.9794    1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1876   -4.0274    1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1081   -4.3674   -1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723   -4.8429   -0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5125   -3.3033   -1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9384    0.9267   -2.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9213    1.6285    1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4009    0.7137   -2.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3840    1.4140    2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6279    0.9563   -0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7562    2.3144    1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12251

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC1=NC(CC2=CC=CC=C2)=C2C=C(OC)C(OC)=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21NO2/c1-4-16-11-15-12-19(22-2)20(23-3)13-17(15)18(21-16)10-14-8-6-5-7-9-14/h5-9,11-13H,4,10H2,1-3H3

> <INCHI_KEY>
MYCMTMIGRXJNSO-UHFFFAOYSA-N

> <FORMULA>
C20H21NO2

> <MOLECULAR_WEIGHT>
307.393

> <EXACT_MASS>
307.15722892

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.01797798744707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-benzyl-3-ethyl-6,7-dimethoxyisoquinoline

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
4.227323619

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.489882525472209

> <JCHEM_POLAR_SURFACE_AREA>
31.35

> <JCHEM_REFRACTIVITY>
91.80949999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
kollateral

> <JCHEM_VEBER_RULE>
1

$$$$