146567655
  -OEChem-09082317383D

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    3.4038    2.0769    2.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209   -1.3934    0.3897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7550    2.3181   -1.1941 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4510   -1.9964   -0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075   -1.8998   -0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6378   -3.4904   -0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196   -0.1144    0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250    0.6964    0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7642    1.5555   -0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752   -0.4291   -0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4344    1.6871   -1.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3554    0.4848    0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4532    2.5546   -0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1385   -1.1681   -1.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9646    2.2118   -0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6987    0.6598    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4820   -0.9930   -1.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2620   -0.0792   -0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7661    1.2565    1.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB18071

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCCC1=NC=CC=C1C(=O)N1CCOC[C@H]1COC1=CC=CC(O)=C1C=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N2O6/c23-9-6-17-15(3-2-7-21-17)20(26)22-8-10-27-12-14(22)13-28-19-5-1-4-18(25)16(19)11-24/h1-5,7,11,14,23,25H,6,8-10,12-13H2/t14-/m1/s1

> <INCHI_KEY>
NIWBSQAKKNNWBT-AWEZNQCLSA-N

> <FORMULA>
C20H22N2O6

> <MOLECULAR_WEIGHT>
386.404

> <EXACT_MASS>
386.147786436

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.4772114951441253

> <JCHEM_AVERAGE_POLARIZABILITY>
38.401894588747325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-6-{[(3S)-4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy}benzaldehyde

> <JCHEM_LOGP>
1.1489539223333343

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.57768552684142

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.364059467710629

> <JCHEM_PKA_STRONGEST_BASIC>
4.014850789989314

> <JCHEM_POLAR_SURFACE_AREA>
109.19000000000003

> <JCHEM_REFRACTIVITY>
101.62780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-6-{[(3S)-4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy}benzaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$