669
  Mrv0541 02231216072D          

 30 32  0  0  0  0            999 V2000
   -5.2914   -0.3163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5770    0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5770    0.9212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8625   -0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480    0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335   -0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7191    0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0046   -0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901    0.0962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2039    0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6031    1.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0156    0.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8225    0.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775   -0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8845   -0.7539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4365   -0.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2435   -0.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7955    0.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5406    1.0854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8574   -0.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3054   -1.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4984   -1.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9464   -1.7101    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5254   -1.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7185   -1.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4635   -0.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8170    1.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6455    2.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6016    1.2138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02316

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB02316

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00274

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(5-Carboxypentyl)-5-[(2,6-Dichlorobenzyl)Oxy]-1 H-Indole-2-Carboxylic Acid

$$$$