792457
  -OEChem-04122112403D

 44 45  0     0  0  0  0  0  0999 V2000
   -1.2043    2.2629    0.1438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5518    0.9093    0.6501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7900   -1.7541   -0.0664 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1864    0.2064   -0.7327 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291   -0.2563    0.7431 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1627   -0.1115    0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4313    0.9014   -1.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3837   -0.9504    1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6530    0.0637   -0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0222    1.0072   -1.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688    0.2864   -0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7927   -1.0586    1.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223    0.9507   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818   -1.0497   -1.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5107    0.2670    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5701   -1.7336   -0.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6345   -1.0751   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3558    2.5767    1.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7759    0.9803   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8952   -2.4227    1.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801   -0.6956    0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    0.8079    1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4848    1.8828   -0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4672    1.0756   -2.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3494   -1.1240    2.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3304   -1.9320    0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6819   -0.8525   -1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5563    0.6394   -0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0440    1.2170   -2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    1.9780   -0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7944   -1.2564    2.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7193   -0.5174    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8202   -2.0193    0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280   -1.5790   -1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611   -2.7780   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853    3.4099    1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0881    1.7348    2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3803    2.9023    1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2517    1.9368    0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4495    0.1807    0.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6185    0.9357   -1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8108   -1.7092    2.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1235   -3.1937    1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8765   -2.9021    1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 18  1  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3 17  1  0  0  0  0
  3 20  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 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 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
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03342

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H24N2O3/c1-16-7-9-17(10-8-16)11-12-5-6-13(18-2)15(20-4)14(12)19-3/h5-6H,7-11H2,1-4H3

> <INCHI_KEY>
SQQDLCAQLUXIPC-UHFFFAOYSA-N

> <FORMULA>
C15H24N2O3

> <MOLECULAR_WEIGHT>
280.368

> <EXACT_MASS>
280.178692641

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7948061994352728

> <JCHEM_AVERAGE_POLARIZABILITY>
31.34198718190341

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
1.2887483649999993

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.616199669585096

> <JCHEM_POLAR_SURFACE_AREA>
34.17

> <JCHEM_REFRACTIVITY>
80.0404

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e+00 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$