WH6
  Mrv0541 02241214172D          

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M  END
> <DATABASE_ID>
DB08731

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CC(O)=O)(CC1=CC=CC2=CC=CC=C12)N1C(=O)C2=CC=C(C=C2C1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H17NO6/c25-20(26)12-16(10-14-6-3-5-13-4-1-2-7-17(13)14)24-21(27)18-9-8-15(23(29)30)11-19(18)22(24)28/h1-9,11,16H,10,12H2,(H,25,26)(H,29,30)/t16-/m1/s1

> <INCHI_KEY>
GPOKTQCDBPECSS-MRXNPFEDSA-N

> <FORMULA>
C23H17NO6

> <MOLECULAR_WEIGHT>
403.3842

> <EXACT_MASS>
403.105587281

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9988060655561748

> <JCHEM_AVERAGE_POLARIZABILITY>
40.76309678911579

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2R)-1-carboxy-3-(naphthalen-1-yl)propan-2-yl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
3.352056205666666

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.204578826683018

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.333263526590411

> <JCHEM_PKA_STRONGEST_BASIC>
-6.476296651199387

> <JCHEM_POLAR_SURFACE_AREA>
111.97999999999999

> <JCHEM_REFRACTIVITY>
107.73969999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08731

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[(1R)-2-carboxy-1-(naphthalen-1-ylmethyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

$$$$