13048605
  -OEChem-04122112333D

 40 41  0     1  0  0  0  0  0999 V2000
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    3.4648    1.7649   -1.9149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4607   -0.7427   -0.7140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6155    1.8069    0.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3048   -0.3954    0.6974 N   0  0  2  0  0  0  0  0  0  0  0  0
    4.6576    0.6140   -0.3399 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5229   -1.1786    0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1180   -1.2059    0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682    0.1029   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7087   -0.2351    0.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1524   -0.4169    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4984    0.9231   -1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285   -0.9624    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239    0.8618    1.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971   -0.2164   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3924    1.6079    1.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4790    1.0688    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3190   -2.3433   -1.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4130   -1.4742    0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7096    2.6401   -0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6160   -1.9844    0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5199   -1.6421    1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1384   -1.5570    2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1254   -2.1016    0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170    0.7692   -0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2135   -0.7186   -1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7399    0.4301    1.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6501   -0.7926    0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4982    1.1274   -0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6037    1.2965    1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4509    2.6068    1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6650   -3.1492   -2.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0408   -1.4273   -2.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6598    2.0400   -1.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 18  1  0  0  0  0
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  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
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  9 26  1  0  0  0  0
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 20 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03339

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(OC)C(OC)=C(CN2CCNC(=O)C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N2O4/c1-18-11-5-4-10(13(19-2)14(11)20-3)8-16-7-6-15-12(17)9-16/h4-5H,6-9H2,1-3H3,(H,15,17)

> <INCHI_KEY>
JANVTOWRQNFCLB-UHFFFAOYSA-N

> <FORMULA>
C14H20N2O4

> <MOLECULAR_WEIGHT>
280.324

> <EXACT_MASS>
280.142307132

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.000025704313363

> <JCHEM_AVERAGE_POLARIZABILITY>
29.25879681792252

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
0.1648206029999999

> <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_ACIDIC>
13.594606441114774

> <JCHEM_PKA_STRONGEST_BASIC>
4.931662991111112

> <JCHEM_POLAR_SURFACE_AREA>
60.03000000000001

> <JCHEM_REFRACTIVITY>
74.82480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$