Mrv0541 02231217502D          

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M  END
> <DATABASE_ID>
DB04689

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCC1=C(OCCCOC2=CC3=C(C=C2)N(CC(O)=O)C=C3)C=CC2=C1C=CC(=C2)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H31NO5/c1-2-7-29-28-13-10-26(33(37)23-8-4-3-5-9-23)20-24(28)11-15-31(29)39-19-6-18-38-27-12-14-30-25(21-27)16-17-34(30)22-32(35)36/h3-5,8-17,20-21H,2,6-7,18-19,22H2,1H3,(H,35,36)

> <INCHI_KEY>
ZXWVCCFKIRBLDP-UHFFFAOYSA-N

> <FORMULA>
C33H31NO5

> <MOLECULAR_WEIGHT>
521.6029

> <EXACT_MASS>
521.220223107

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9990966024928112

> <JCHEM_AVERAGE_POLARIZABILITY>
59.341466111191586

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(5-{3-[(6-benzoyl-1-propylnaphthalen-2-yl)oxy]propoxy}-1H-indol-1-yl)acetic acid

> <ALOGPS_LOGP>
6.67

> <JCHEM_LOGP>
7.171393776666665

> <ALOGPS_LOGS>
-7.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9562714062148614

> <JCHEM_PKA_STRONGEST_BASIC>
-4.543296685687977

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
151.27549999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.69e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04689

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-{5-[3-(6-BENZOYL-1-PROPYLNAPHTHALEN-2-YLOXY)PROPOXY]INDOL-1-YL}ETHANOIC ACID

$$$$