56959
  -OEChem-10051719103D

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M  END
> <DATABASE_ID>
DB00243

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29)

> <INCHI_KEY>
XKLMZUWKNUAPSZ-UHFFFAOYSA-N

> <FORMULA>
C24H33N3O4

> <MOLECULAR_WEIGHT>
427.5365

> <EXACT_MASS>
427.247106559

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.350177573140099

> <JCHEM_AVERAGE_POLARIZABILITY>
47.218140247643774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2,6-dimethylphenyl)-2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetamide

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
2.832460428666666

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.254037801185007

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.600030093035787

> <JCHEM_PKA_STRONGEST_BASIC>
6.765347301557836

> <JCHEM_POLAR_SURFACE_AREA>
74.27000000000001

> <JCHEM_REFRACTIVITY>
123.46040000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$