14C
  Mrv0541 02241213022D          

 19 21  0  0  0  0            999 V2000
    0.9711   -0.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711   -1.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4879    1.4870    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0754    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2504    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4879    0.0581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0754   -0.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2504   -0.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8379    0.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129    0.0581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5280    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829    1.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2567    0.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    0.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6856    0.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5280   -0.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829   -1.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2567   -0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6856   -0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  2  0  0  0  0
  1 19  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06860

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C2C(=O)N(C(=O)C2=CC=C1)C1=CC=NC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H9ClN2O2/c1-8-3-2-4-10-12(8)14(19)17(13(10)18)9-5-6-16-11(15)7-9/h2-7H,1H3

> <INCHI_KEY>
YDJMWNHJNJVVMM-UHFFFAOYSA-N

> <FORMULA>
C14H9ClN2O2

> <MOLECULAR_WEIGHT>
272.686

> <EXACT_MASS>
272.035255249

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.638790275715865e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
26.758391987973567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-chloropyridin-4-yl)-4-methyl-2,3-dihydro-1H-isoindole-1,3-dione

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
2.6950283683333334

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.23862527490235935

> <JCHEM_POLAR_SURFACE_AREA>
50.27

> <JCHEM_REFRACTIVITY>
72.7395

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06860

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(2-chloropyridin-4-yl)-4-methyl-1H-isoindole-1,3(2H)-dione

$$$$