5794
  -OEChem-10051722103D

 54 55  0     0  0  0  0  0  0999 V2000
    4.2715    1.9262    0.3780 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2391    0.3615    2.2106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4923   -2.0478    0.7254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2344   -1.5852    0.6982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9897    1.1050    0.5558 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842   -0.3234   -0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6654   -1.2363    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7829   -0.5114   -2.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5477    0.7744   -0.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352   -1.3612   -3.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3712    0.9240    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -2.4113    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -1.0619    1.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3529    0.0304    1.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004   -1.5762   -4.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8184    1.5631    1.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4090   -3.1338    0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352    3.3162   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6932   -2.6926    1.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4106    2.2432   -0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0078    2.8364   -0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9572    0.0636    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4429   -1.1284    1.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9486    3.9254   -0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5294    0.4733   -2.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1849   -0.9312   -1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5774    1.4881   -1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7406   -2.3371   -2.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3495   -0.8701   -3.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792   -2.8059   -0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911   -3.2340    0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5074   -1.7546    2.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9936   -2.1767   -5.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2087   -0.6210   -4.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4077   -2.1020   -4.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    2.3877    2.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8989    1.4140    1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786   -3.9858    1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6187   -3.4259   -0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6737    4.2146   -0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848    3.5870    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4128   -3.5185    1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4799   -2.3826    2.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5794    1.9676   -1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3478    2.6277    0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6428    1.9614   -0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466    2.5272   -1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9028    0.4132    0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1160   -0.2234   -0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1886   -1.9308    1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2429   -0.8297    2.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7608    4.2363    0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0067    3.5596   -1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580    4.8049   -1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 16  1  0  0  0  0
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  3 17  1  0  0  0  0
  4 19  1  0  0  0  0
  4 23  1  0  0  0  0
  5 20  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
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  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
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  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
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  9 27  1  0  0  0  0
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 24 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09350

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCOCCOCCOCC1=CC2=C(OCO2)C=C1CCC

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3

> <INCHI_KEY>
FIPWRIJSWJWJAI-UHFFFAOYSA-N

> <FORMULA>
C19H30O5

> <MOLECULAR_WEIGHT>
338.4385

> <EXACT_MASS>
338.20932407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.964171725348427e-11

> <JCHEM_AVERAGE_POLARIZABILITY>
40.432151877671615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[2-(2-butoxyethoxy)ethoxy]methyl}-6-propyl-2H-1,3-benzodioxole

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
4.104762737333333

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6411242397254058

> <JCHEM_POLAR_SURFACE_AREA>
46.150000000000006

> <JCHEM_REFRACTIVITY>
93.59580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$