101680036
  -OEChem-11211816313D

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M  END
> <DATABASE_ID>
DBMET02172

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN1C(=O)N(CCCN2CCN(CC2)C2=CC=CC(Cl)=C2)N=C1C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H26ClN5O2/c1-3-24-18(15(2)26)21-25(19(24)27)9-5-8-22-10-12-23(13-11-22)17-7-4-6-16(20)14-17/h4,6-7,14H,3,5,8-13H2,1-2H3

> <INCHI_KEY>
OIXCGSLTRHWBDY-UHFFFAOYSA-N

> <FORMULA>
C19H26ClN5O2

> <MOLECULAR_WEIGHT>
391.9

> <EXACT_MASS>
391.1775028

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
42.20897860204013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-acetyl-1-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
2.9544100626666663

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.117107734788352

> <JCHEM_PKA_STRONGEST_BASIC>
6.388049677247691

> <JCHEM_POLAR_SURFACE_AREA>
59.46

> <JCHEM_REFRACTIVITY>
107.29149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-acetyl-2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-4-ethyl-1,2,4-triazol-3-one

> <JCHEM_VEBER_RULE>
0

$$$$