1788
  -OEChem-10051721263D

 45 47  0     0  0  0  0  0  0999 V2000
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   -6.7247   -1.1884    0.5562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8498    1.0886    0.7220 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2843   -0.3926   -0.4847 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263   -0.8654    0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9186   -0.2707   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4798   -0.1596   -0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9616   -0.9569    0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0985   -0.7734   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3421   -0.3986    0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1254   -0.0179   -0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0210    0.6146    1.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7617    0.0165   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1547    0.0341    0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2442    0.5815    0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7460    1.1969   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8125   -1.2159   -0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0677    1.2143   -0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1341   -1.1987   -0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0951   -0.9184    0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1222    0.5390    1.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4070    1.4655    0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504   -0.7788    1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431   -1.9347   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2016   -0.3751   -1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8995    0.8049    0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6998   -0.8244    1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9704   -2.0363    0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106   -1.8248   -0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1783    0.6521    2.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6335    2.0017   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
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 24 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08719

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NOC(CCCCCOC2=CC=C(C=C2Cl)C2=NCCO2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21ClN2O3/c1-13-11-15(24-21-13)5-3-2-4-9-22-17-7-6-14(12-16(17)19)18-20-8-10-23-18/h6-7,11-12H,2-5,8-10H2,1H3

> <INCHI_KEY>
FCSKOFQQCWLGMV-UHFFFAOYSA-N

> <FORMULA>
C18H21ClN2O3

> <MOLECULAR_WEIGHT>
348.824

> <EXACT_MASS>
348.124070255

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0001947525303840039

> <JCHEM_AVERAGE_POLARIZABILITY>
38.421093977418316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-3-methyl-1,2-oxazole

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
3.8616917093333334

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.2897960629510017

> <JCHEM_POLAR_SURFACE_AREA>
56.85000000000001

> <JCHEM_REFRACTIVITY>
93.8406

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$