TUI
  Mrv0541 02241214142D          

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M  END
> <DATABASE_ID>
DB08657

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)COC1=CC=C(C=C1)C1=CNC(CNC(=O)NC2=NC=C(SC3=NC=CC=C3)S2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H18N6O4S2/c28-18(29)12-31-14-6-4-13(5-7-14)15-9-23-16(26-15)10-24-20(30)27-21-25-11-19(33-21)32-17-3-1-2-8-22-17/h1-9,11H,10,12H2,(H,23,26)(H,28,29)(H2,24,25,27,30)

> <INCHI_KEY>
SSXCWVOQWRUMGN-UHFFFAOYSA-N

> <FORMULA>
C21H18N6O4S2

> <MOLECULAR_WEIGHT>
482.535

> <EXACT_MASS>
482.083094474

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1203202450376153

> <JCHEM_AVERAGE_POLARIZABILITY>
49.1659860570772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{2-[({[5-(pyridin-2-ylsulfanyl)-1,3-thiazol-2-yl]carbamoyl}amino)methyl]-1H-imidazol-4-yl}phenoxy)acetic acid

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
1.745110399721765

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.805517232204545

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.578553212535975

> <JCHEM_PKA_STRONGEST_BASIC>
5.190889355152455

> <JCHEM_POLAR_SURFACE_AREA>
142.12

> <JCHEM_REFRACTIVITY>
123.38310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08657

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(4-(2-((3-(5-(PYRIDIN-2-YLTHIO)THIAZOL-2-YL)UREIDO)METHYL)-1H-IMIDAZOL-4-YL)PHENOXY)ACETIC ACID

$$$$