14580381
  -OEChem-08312214033D

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   -2.3372   -1.8459   -0.0286 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.1038    0.0037   -0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556    2.4725   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5403    1.3339   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6239    0.2709    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688   -1.0174   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4204   -0.7329   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8342    0.5791    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9141   -2.0934   -1.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6072    0.8679    1.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0365   -1.7835    0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6301   -0.0414   -0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7795   -2.0498   -0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7202    1.0626    1.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET01448

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12C[C@@H](O)[C@H](CC(C)C)CN1CCC1=CC(OC)=C(OC)C=C21

> <INCHI_IDENTIFIER>
InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16-,17-/m1/s1

> <INCHI_KEY>
WEQLWGNDNRARGE-DJIMGWMZSA-N

> <FORMULA>
C19H29NO3

> <MOLECULAR_WEIGHT>
319.445

> <EXACT_MASS>
319.214743798

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0010185348534884

> <JCHEM_AVERAGE_POLARIZABILITY>
37.580932047783286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-ol

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
2.672495206333334

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.847956248702891

> <JCHEM_PKA_STRONGEST_BASIC>
8.180832365648707

> <JCHEM_POLAR_SURFACE_AREA>
41.93000000000001

> <JCHEM_REFRACTIVITY>
92.3982

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$