21109
  -OEChem-10051722023D

 41 42  0     0  0  0  0  0  0999 V2000
   -0.2441   -1.4521    0.7055 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3389   -1.9317   -0.1296 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0624    0.1898   -0.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2062    0.3894    0.4010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4869    0.0834   -1.3613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5691    0.6836    0.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881    0.6235   -1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5952   -0.1417    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1231   -0.2014   -1.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2255    1.1839    1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815    0.9005    0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6047   -0.4072    0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0417    1.9688    0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9115   -0.6513    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483    1.7249    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832    0.4148   -0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2632   -2.0053    2.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410   -2.7062   -1.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8884    1.3345   -0.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7980    1.7524    0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6620    0.4353    1.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098    0.3363   -1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2284    1.6885   -1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4711   -1.2094    0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6034    0.1372    0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0509    0.0354   -2.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9092   -1.2727   -1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843    0.9614    2.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4483    2.2540    1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1422   -0.5246   -1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159    2.9939    0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692    2.6010   -0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0529   -2.7606    2.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4754   -1.2389    2.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6930   -2.4891    2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1668   -2.0826   -1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8957   -3.3390   -0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3664   -3.3595   -1.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0481    1.8881    0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5037    1.9717   -1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8687    0.9705   -1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09069

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(OC)C(OC)=C(CN2CCNCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N2O3/c1-17-12-5-4-11(13(18-2)14(12)19-3)10-16-8-6-15-7-9-16/h4-5,15H,6-10H2,1-3H3

> <INCHI_KEY>
UHWVSEOVJBQKBE-UHFFFAOYSA-N

> <FORMULA>
C14H22N2O3

> <MOLECULAR_WEIGHT>
266.341

> <EXACT_MASS>
266.163042576

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
29.154820146078933

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2,3,4-trimethoxyphenyl)methyl]piperazine

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
0.9057004276666669

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.2147612185944

> <JCHEM_POLAR_SURFACE_AREA>
42.96000000000001

> <JCHEM_REFRACTIVITY>
74.74570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimetazidine

> <JCHEM_VEBER_RULE>
0

$$$$