5487
  -OEChem-10051719213D

 24 26  0     0  0  0  0  0  0999 V2000
   -1.0403   -3.4421    0.0714 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712    2.9591   -0.2754 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1169   -0.6319   -0.7893 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068   -1.1567   -0.3536 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1241    0.3975    0.9727 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781    1.6305   -0.3552 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5413    2.2337   -0.0096 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957    0.1781   -0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5344    0.8829    0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0063   -0.4510   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4385   -0.7955   -0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619    0.5552   -0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3142    0.9109    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458   -1.7530    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2856   -0.0982    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8074   -1.4196    0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5255    0.8943   -1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0459   -0.4330    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0610    0.6544    1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364    1.9694    0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1878   -1.2472   -1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266   -1.9775   -0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3355    0.1257    0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5355   -2.2159    0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00697

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13)

> <INCHI_KEY>
XFYDIVBRZNQMJC-UHFFFAOYSA-N

> <FORMULA>
C9H8ClN5S

> <MOLECULAR_WEIGHT>
253.711

> <EXACT_MASS>
253.018893678

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7574954805287395

> <JCHEM_AVERAGE_POLARIZABILITY>
23.96797413243427

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
2.0246730729999998

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.494660778520407

> <JCHEM_POLAR_SURFACE_AREA>
62.2

> <JCHEM_REFRACTIVITY>
64.7664

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$