4260
  -OEChem-10051722053D

 45 45  0     0  0  0  0  0  0999 V2000
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   -3.4242    0.6438   -0.8709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1283    0.3788    1.3458 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1249    0.9429    0.1310 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209   -2.5937   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3676   -1.1827   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822   -0.1424    0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6734   -0.9138   -0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1257   -3.2159   -1.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6767   -3.4893    0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3127    1.4420   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0070    1.1731    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459    0.3985   -0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7280    0.6189    0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0809   -0.0528    0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8018    2.8528   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114    1.7359   -1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4267    0.2933   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3684    0.6069    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7383    0.8879   -0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1609   -2.6296    0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3355   -1.7153   -0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8855   -3.3168   -1.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5755   -4.2146   -1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -2.6011   -2.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6706   -3.0711    1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2353   -4.4908    0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7210   -3.6011    0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6095    2.0023    0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705    1.1777   -0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424    1.2978    1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3041   -0.6234    1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0263   -0.7894   -0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786    3.5680    0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4953    3.0139    0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6735    2.3521   -1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5516    1.1152   -1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0090    2.4558   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743   -0.2823    0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4563   -0.3832   -0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2195    1.0402   -0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0089    0.1234   -1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  2  0  0  0  0
  4 15  1  0  0  0  0
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  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
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 20 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09205

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)C1=C(OCCN(C)C)C=C(C)C(OC(C)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H25NO3/c1-11(2)14-10-15(20-13(4)18)12(3)9-16(14)19-8-7-17(5)6/h9-11H,7-8H2,1-6H3

> <INCHI_KEY>
VRYMTAVOXVTQEF-UHFFFAOYSA-N

> <FORMULA>
C16H25NO3

> <MOLECULAR_WEIGHT>
279.38

> <EXACT_MASS>
279.183443669

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
32.38791635943949

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(dimethylamino)ethoxy]-2-methyl-5-(propan-2-yl)phenyl acetate

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
3.1999105869999993

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.794279254678047

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
80.90470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
moxisylyte

> <JCHEM_VEBER_RULE>
1

$$$$