25134265
  -OEChem-10051720523D

 28 30  0     0  0  0  0  0  0999 V2000
   -4.7776    2.0278   -0.7613 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2420    2.0294    0.3846 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004   -2.5745   -0.3445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2409   -0.2820    0.0387 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4659   -0.3612    0.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9242    0.4424    0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429   -0.9258   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320    0.8662    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5622   -1.4011   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0858    1.1874    0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6730   -0.3084    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239   -1.6272   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2946    0.5001   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3134   -0.8954   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0846    2.6611    0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4083    0.7934   -0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3326   -1.4366    0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7899    0.7174   -0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7177   -1.4128    0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1387   -2.7007   -0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2418    1.0331    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2659   -1.4076   -0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5329    3.1600   -0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6348    2.9157    1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1006    3.0708    0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9361    1.6830   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8116   -2.3129    0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2799   -2.2648    0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 18  2  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06860

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$