CLI
  Mrv0541 02231217292D          

 19 20  0  0  0  0            999 V2000
   -2.2637   -2.0084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567   -1.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9047   -2.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2018   -1.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3948   -0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1399   -0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6447    0.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6248    0.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498    0.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623    1.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623   -0.1431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1399    1.2388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6447    0.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3592    1.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0737    0.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881    1.3963    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0737    0.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3592   -0.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3592   -1.0787    0.0000 Cl  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
  6  8  2  0  0  0  0
  7 13  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04175

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCC1=C(NC2=C1C(Cl)=CC(Cl)=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H9Cl2NO4/c13-5-3-7(14)10-6(1-2-9(16)17)11(12(18)19)15-8(10)4-5/h3-4,15H,1-2H2,(H,16,17)(H,18,19)

> <INCHI_KEY>
KNBSYZNKEAWABY-UHFFFAOYSA-N

> <FORMULA>
C12H9Cl2NO4

> <MOLECULAR_WEIGHT>
302.11

> <EXACT_MASS>
300.990863195

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9988869276780314

> <JCHEM_AVERAGE_POLARIZABILITY>
27.62081615313454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-carboxyethyl)-4,6-dichloro-1H-indole-2-carboxylic acid

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
2.9399981476666666

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.988264616707232

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3651134589863103

> <JCHEM_POLAR_SURFACE_AREA>
90.38999999999999

> <JCHEM_REFRACTIVITY>
69.79639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04175

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00939

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Mdl-29951

$$$$