54228886
  -OEChem-04122112383D

 43 44  0     0  0  0  0  0  0999 V2000
    0.6658   -1.8712   -0.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463   -1.4880    1.0931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9335    1.3507    1.3965 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5258    0.8684    0.6345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6049   -0.1391   -0.7078 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1968    0.1016    0.4478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7526   -0.8375   -1.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0318    1.1329   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8293   -1.1175   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0930    0.8956    0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5646    0.0935   -1.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7889    0.2831   -1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457   -0.7103   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5158    0.4179    0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4872    1.4690   -1.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6007   -0.5179    0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7422    1.6614   -0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2990    0.6678    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939   -2.9407   -0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8553   -1.4279    2.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1714    2.1082    0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1798   -0.2396   -2.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4318   -1.7963   -1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1840    1.6431    0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4376    1.8071   -0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7125   -1.5618   -0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4611   -1.8293    0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6675    0.3419    1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4645    1.8514    1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765   -0.7656   -2.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8242    0.9398   -2.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2151   -0.2923    0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654    2.2524   -1.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2258    2.6067   -0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952   -3.6764   -0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8509   -3.4215   -0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900   -2.5975   -2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3576   -2.2658    2.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -1.5163    2.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2293   -0.4943    2.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1335    2.0972    0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6049    2.9581    0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3915    2.2137   -0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  2  0  0  0  0
  4 18  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  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 10  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 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03340

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(OC)C(OC)=C(CN2CCN(CC2)C=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N2O4/c1-19-13-5-4-12(14(20-2)15(13)21-3)10-16-6-8-17(11-18)9-7-16/h4-5,11H,6-10H2,1-3H3

> <INCHI_KEY>
QHURJNCDEVRNDT-UHFFFAOYSA-N

> <FORMULA>
C15H22N2O4

> <MOLECULAR_WEIGHT>
294.351

> <EXACT_MASS>
294.157957196

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0252576170515209

> <JCHEM_AVERAGE_POLARIZABILITY>
31.421108753889374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
0.4669439946666666

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.780647758603552

> <JCHEM_POLAR_SURFACE_AREA>
51.24

> <JCHEM_REFRACTIVITY>
79.82110000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$