5280335
  -OEChem-10051720113D

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    5.7462    0.4065    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6761    0.3458    0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2564    0.4457   -0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5348   -0.3923   -0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0420   -0.3401   -0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1966   -1.0155   -0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4260   -1.2265   -0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6400    0.9194   -0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7279    1.1217    1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5964    0.8646   -0.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1398   -0.9490    0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9513   -1.1985   -0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6260   -1.2796   -0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1322    0.9857   -1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3426    1.1985    0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650    1.0978    1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0215    0.7539   -0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6484   -0.9492    0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4568   -1.1313   -1.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0392   -1.0469    1.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1852   -0.8670    0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB03203

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]\C(CCCCCCCCCCCCC)=C(\[H])[C@@]([H])(O)[C@@]([H])(N)CO

> <INCHI_IDENTIFIER>
InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1

> <INCHI_KEY>
WWUZIQQURGPMPG-KRWOKUGFSA-N

> <FORMULA>
C18H37NO2

> <MOLECULAR_WEIGHT>
299.4919

> <EXACT_MASS>
299.282429433

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9942035113764703

> <JCHEM_AVERAGE_POLARIZABILITY>
39.37106203313908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4E)-2-aminooctadec-4-ene-1,3-diol

> <ALOGPS_LOGP>
5.15

> <JCHEM_LOGP>
4.5665800486666654

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.190394596992869

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.116140546669913

> <JCHEM_PKA_STRONGEST_BASIC>
9.234294901231742

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
91.89199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$