155774
  -OEChem-01152014233D

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   -2.2637   -1.2338   -0.0591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4051   -2.6059    0.4418 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132   -2.0218    0.4017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3188   -0.7840   -0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563   -0.4478    1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6337   -0.5944   -0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5275   -0.2492    1.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3804   -2.2425   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8253   -3.0213   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5816   -3.6233    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995   -1.4291   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2047   -0.3329    0.6796 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2290    0.7996    0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5812    1.9589   -0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    2.4550    0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8853    2.0103   -1.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2873    3.0026    0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3968    2.5578   -1.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9831    3.0541   -0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4841   -0.8833    1.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7442    0.5192    0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4519    0.4502    2.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9245   -1.1946    2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5442   -3.8238   -0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543   -2.5608   -1.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267   -4.1147    1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1480   -4.3779   -0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3593   -1.0114   -1.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636   -2.1972   -0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5694   -0.7668    1.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3320   -2.1594    1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6544   -2.4452    1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3786    0.3912    1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7346    1.5548    1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119    0.6434   -0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5129    2.4623    1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3368    1.6237   -2.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5680    3.5365   -1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB13781

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(CNCCNC(=O)N1CCOCC1)COC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H25N3O5/c20-13-1-3-15(4-2-13)24-12-14(21)11-17-5-6-18-16(22)19-7-9-23-10-8-19/h1-4,14,17,20-21H,5-12H2,(H,18,22)

> <INCHI_KEY>
DXPOSRCHIDYWHW-UHFFFAOYSA-N

> <FORMULA>
C16H25N3O5

> <MOLECULAR_WEIGHT>
339.392

> <EXACT_MASS>
339.179420917

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.981662770368483

> <JCHEM_AVERAGE_POLARIZABILITY>
36.82369050771013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2-{[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino}ethyl)morpholine-4-carboxamide

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-0.8208274645547786

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.050070936756866

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.951954322630268

> <JCHEM_PKA_STRONGEST_BASIC>
8.758456631816976

> <JCHEM_POLAR_SURFACE_AREA>
103.29

> <JCHEM_REFRACTIVITY>
88.12719999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$