46871935
  -OEChem-10051722353D

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M  END
> <DATABASE_ID>
DB11814

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=CC2=C(C=C1)C1=NN([C@@H](C3CCCC3)[C@H]1CC2)C1=CC=C(C#N)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H22ClN3O2/c25-21-12-18(8-5-17(21)13-26)28-23(14-3-1-2-4-14)20-10-6-15-11-16(24(29)30)7-9-19(15)22(20)27-28/h5,7-9,11-12,14,20,23H,1-4,6,10H2,(H,29,30)/t20-,23-/m0/s1

> <INCHI_KEY>
XNULRSOGWPFPBL-REWPJTCUSA-N

> <FORMULA>
C24H22ClN3O2

> <MOLECULAR_WEIGHT>
419.91

> <EXACT_MASS>
419.1400547

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
45.38898986552488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-2H,3H,3aH,4H,5H-benzo[g]indazole-7-carboxylic acid

> <ALOGPS_LOGP>
4.84

> <JCHEM_LOGP>
5.593097645823225

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0930552820352055

> <JCHEM_PKA_STRONGEST_BASIC>
3.394782439295068

> <JCHEM_POLAR_SURFACE_AREA>
76.69

> <JCHEM_REFRACTIVITY>
126.55440000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3H,3aH,4H,5H-benzo[g]indazole-7-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$