CBT
  Mrv0541 02231217222D          

 22 24  0  0  0  0            999 V2000
   -3.5963   -0.7564    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8818   -0.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8818    0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1673    0.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1673   -0.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528   -0.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528    0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7384    0.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239    0.4811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239   -0.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6435   -0.8288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3886   -1.6134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4364   -1.6134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6913   -0.8288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6906    0.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4050    0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1195    0.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8340    0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8340   -0.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485   -0.7564    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1195   -0.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4050   -0.3439    0.0000 C   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  5  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  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 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04037

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC=C(CN(CC2=CC=C(Cl)C=C2)C2=NNN=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H13Cl2N5/c16-13-5-1-11(2-6-13)9-22(15-18-20-21-19-15)10-12-3-7-14(17)8-4-12/h1-8H,9-10H2,(H,18,19,20,21)

> <INCHI_KEY>
UOUXILZUBDIWQU-UHFFFAOYSA-N

> <FORMULA>
C15H13Cl2N5

> <MOLECULAR_WEIGHT>
334.203

> <EXACT_MASS>
333.054800855

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.5294625349746549

> <JCHEM_AVERAGE_POLARIZABILITY>
32.78903453248582

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-bis[(4-chlorophenyl)methyl]-2H-1,2,3,4-tetrazol-5-amine

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
5.076553807999999

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.948758951293786

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8160561131628122

> <JCHEM_POLAR_SURFACE_AREA>
57.7

> <JCHEM_REFRACTIVITY>
91.2185

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04037

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00852

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N,N-Bis(4-Chlorobenzyl)-1h-1,2,3,4-Tetraazol-5-Amine

$$$$