37642979
  -OEChem-04122112403D

 46 47  0     0  0  0  0  0  0999 V2000
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    6.2209    0.3603   -0.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4165    1.5792    0.9182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7702   -0.8345    0.8498 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3160    0.0290   -0.7688 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572   -0.0213    0.3401 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7746   -1.1312    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405    0.6395   -1.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598   -0.7265    1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5336    1.0822   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2581   -0.3626   -1.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787   -0.4707   -1.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3148   -0.2471    0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6330    0.6259   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7641   -1.6851   -1.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648   -1.3103    1.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8728    0.5080    0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0039   -1.8031   -0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5582   -0.7064    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6210    2.3279    0.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2517    2.4415    0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4038   -2.1099    0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692   -1.9111   -0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445   -1.5703    0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0984    1.5223   -2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8590   -0.0676   -2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513   -0.0432    1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130   -1.6171    1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3839    1.4874   -1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1640    1.8800    0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5157   -1.2871   -2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1337    0.3993   -2.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3439   -2.5483   -1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3452   -2.2912    1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2011   -1.0873    2.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7  9  1  0  0  0  0
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 22 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03341

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2O4/c1-12(19)18-9-7-17(8-10-18)11-13-5-6-14(20-2)16(22-4)15(13)21-3/h5-6H,7-11H2,1-4H3

> <INCHI_KEY>
KCLOJDOFZHOSBO-UHFFFAOYSA-N

> <FORMULA>
C16H24N2O4

> <MOLECULAR_WEIGHT>
308.378

> <EXACT_MASS>
308.173607261

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.06646051567799227

> <JCHEM_AVERAGE_POLARIZABILITY>
33.47906565538296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl}ethan-1-one

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
0.5156427026666658

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.8524310219102444

> <JCHEM_POLAR_SURFACE_AREA>
51.24

> <JCHEM_REFRACTIVITY>
84.31160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$