11113761
  -OEChem-10051719533D

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    8.2038    2.6383    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB02316

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CCCCCN1C(=CC2=C1C=CC(OCC1=C(Cl)C=CC=C1Cl)=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H21Cl2NO5/c23-17-5-4-6-18(24)16(17)13-30-15-8-9-19-14(11-15)12-20(22(28)29)25(19)10-3-1-2-7-21(26)27/h4-6,8-9,11-12H,1-3,7,10,13H2,(H,26,27)(H,28,29)

> <INCHI_KEY>
JTGPYFFQVOIJKR-UHFFFAOYSA-N

> <FORMULA>
C22H21Cl2NO5

> <MOLECULAR_WEIGHT>
450.312

> <EXACT_MASS>
449.079678201

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9974170804119942

> <JCHEM_AVERAGE_POLARIZABILITY>
46.02620461799516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(5-carboxypentyl)-5-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylic acid

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
5.540953690333332

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.453844687691669

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2988205042241687

> <JCHEM_PKA_STRONGEST_BASIC>
-4.869025343161365

> <JCHEM_POLAR_SURFACE_AREA>
88.75999999999999

> <JCHEM_REFRACTIVITY>
114.6013

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.23e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$