9873754
  -OEChem-05201911253D

 50 50  0     0  0  0  0  0  0999 V2000
    1.3324    0.6814    0.2075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0280    2.0122    1.5108 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1539   -1.8578    0.6966 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1146   -0.8123   -1.6932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9690   -0.5347   -0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3454   -0.1347    0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8604    0.3155    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5041   -0.9408   -0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4807   -0.1066   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3709    0.7234    0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8282   -0.5170    0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5898   -0.7758   -1.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9770    0.3055    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326    1.1090    0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4840    1.3728    0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7136    0.7905    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3745   -0.2753    0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958    1.3150   -1.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5174   -0.8169    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3388    0.7738   -1.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996   -0.2922   -1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5964   -2.3350    1.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7886   -1.5959   -0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9307   -0.4044   -1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3528   -0.2706    1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5079    0.9353    0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0310    1.3737    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8944    0.2147    1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3477   -2.0043   -0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4357    0.0121   -1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3174   -1.1690    0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277    1.7861    0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4319    0.6233    1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6592   -1.1128   -0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7993   -0.6616    1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0454    0.5385    0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4816   -1.2751   -2.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7267   -1.2232   -2.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6427    0.2810   -2.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9043    0.4346   -1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8119   -0.7505    0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5354    1.2756    1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054    2.4406    0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9514   -0.6427    1.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884    2.1440   -1.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7033    1.1918   -2.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2986   -0.3243   -2.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6256   -1.5697    2.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5913   -2.7446    1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2287   -3.1615    2.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  3 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4 21  1  0  0  0  0
  4 47  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
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 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  2  0  0  0  0
 18 45  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
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 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15398

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(O)C=CC(COC(=O)CCCCCCC(C)C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H28O4/c1-14(2)8-6-4-5-7-9-18(20)22-13-15-10-11-16(19)17(12-15)21-3/h10-12,14,19H,4-9,13H2,1-3H3

> <INCHI_KEY>
RBCYRZPENADQGZ-UHFFFAOYSA-N

> <FORMULA>
C18H28O4

> <MOLECULAR_WEIGHT>
308.4125

> <EXACT_MASS>
308.198759384

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
36.52458771006907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-hydroxy-3-methoxyphenyl)methyl 8-methylnonanoate

> <ALOGPS_LOGP>
5.00

> <JCHEM_LOGP>
4.840751805

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.914333183815877

> <JCHEM_PKA_STRONGEST_BASIC>
-4.890495145485763

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
87.25099999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$