XMJ
  Mrv0541 02241214172D          

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M  END
> <DATABASE_ID>
DB08745

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC=C(\C=C\S(=O)(=O)N2CCN(CC3CCN(CC3)C3=CC=NC=C3)C(=O)C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H27ClN4O3S/c24-21-3-1-19(2-4-21)9-16-32(30,31)28-15-14-27(23(29)18-28)17-20-7-12-26(13-8-20)22-5-10-25-11-6-22/h1-6,9-11,16,20H,7-8,12-15,17-18H2/b16-9+

> <INCHI_KEY>
QLHUDNKWOSQSMK-CXUHLZMHSA-N

> <FORMULA>
C23H27ClN4O3S

> <MOLECULAR_WEIGHT>
475.003

> <EXACT_MASS>
474.149239147

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9813700895538405

> <JCHEM_AVERAGE_POLARIZABILITY>
49.465477152713135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1E)-2-(4-chlorophenyl)ethenesulfonyl]-1-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}piperazin-2-one

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
1.9593566716666655

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.052726554237903

> <JCHEM_PKA_STRONGEST_BASIC>
8.721622036902204

> <JCHEM_POLAR_SURFACE_AREA>
73.82000000000001

> <JCHEM_REFRACTIVITY>
126.93249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08745

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE

$$$$