5289288
  -OEChem-10051720243D

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M  END
> <DATABASE_ID>
DB03903

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)C1=CCC2=C(C3=CC=C(C=C3OC2=C1)N(C)C)C1=CC=C(C=C1C(O)=O)N1C(=O)C=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H25N3O5/c1-29(2)16-5-9-20-23(14-16)36-24-15-17(30(3)4)6-10-21(24)27(20)19-8-7-18(13-22(19)28(34)35)31-25(32)11-12-26(31)33/h5-9,11-15H,10H2,1-4H3,(H,34,35)

> <INCHI_KEY>
KGFLZYXDJDOIEE-UHFFFAOYSA-N

> <FORMULA>
C28H25N3O5

> <MOLECULAR_WEIGHT>
483.5152

> <EXACT_MASS>
483.179420925

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.2748430836792461

> <JCHEM_AVERAGE_POLARIZABILITY>
52.38924441386146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[3,6-bis(dimethylamino)-1H-xanthen-9-yl]-5-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoic acid

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
-0.0979837894846185

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7211201310026776

> <JCHEM_PKA_STRONGEST_BASIC>
7.42054793150293

> <JCHEM_POLAR_SURFACE_AREA>
90.38999999999999

> <JCHEM_REFRACTIVITY>
150.85230000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$