54575171
  -OEChem-10051722543D

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M  END
> <DATABASE_ID>
DB12853

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(N)=C(Cl)C=C1C(=O)NCC1CCN(CCCN2C=CN=N2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H27ClN6O2/c1-28-18-12-17(21)16(20)11-15(18)19(27)22-13-14-3-8-25(9-4-14)6-2-7-26-10-5-23-24-26/h5,10-12,14H,2-4,6-9,13,21H2,1H3,(H,22,27)

> <INCHI_KEY>
AULLTYAISZREAX-UHFFFAOYSA-N

> <FORMULA>
C19H27ClN6O2

> <MOLECULAR_WEIGHT>
406.92

> <EXACT_MASS>
406.1884018

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
43.524100263308824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-5-chloro-2-methoxy-N-({1-[3-(1H-1,2,3-triazol-1-yl)propyl]piperidin-4-yl}methyl)benzamide

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.0610813363333333

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.77770709054011

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.504561901288014

> <JCHEM_PKA_STRONGEST_BASIC>
9.224615108323771

> <JCHEM_POLAR_SURFACE_AREA>
98.3

> <JCHEM_REFRACTIVITY>
122.48539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-5-chloro-2-methoxy-N-({1-[3-(1,2,3-triazol-1-yl)propyl]piperidin-4-yl}methyl)benzamide

> <JCHEM_VEBER_RULE>
0

$$$$