6050
  -OEChem-10051722513D

 47 46  0     0  0  0  0  0  0999 V2000
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    1.3683   -1.5604   -1.0681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7065    2.7819   -0.0937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3299   -1.7017   -0.9029 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689   -0.2881    0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0894    0.9534    1.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8886   -1.3940    1.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -1.8186    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9392   -1.3820   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0016   -2.5469   -0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5080    3.7726    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2530   -0.6162    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321    3.6690   -1.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9857   -0.8043   -1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4037    2.7977    0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8422   -1.1567    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4315   -2.9522   -0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4759    2.2877   -1.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4130   -0.2869   -1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1260    0.0067   -0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1662    0.7237    2.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1121    1.3472    1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7109   -1.6630    2.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239   -2.3178    0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179   -2.4806    1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9344   -0.9252    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4187   -3.4401   -1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1393    4.7802    0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3727    3.6040    0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2022    0.4505    0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0814    3.8855   -2.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4654   -3.6242    0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3079    2.0240   -1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB12709

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3

> <INCHI_KEY>
UYXTWWCETRIEDR-UHFFFAOYSA-N

> <FORMULA>
C15H26O6

> <MOLECULAR_WEIGHT>
302.3633

> <EXACT_MASS>
302.172938564

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.967612632123036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-bis(butanoyloxy)propan-2-yl butanoate

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.9196757443333334

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565759760414948

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
75.65429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$