546
  Mrv0541 02231214452D          

 25 28  0  0  0  0            999 V2000
    1.6500    0.4541    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -0.6407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298   -2.8254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2284    1.1666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7352   -1.5988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1244   -0.8770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0726   -0.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9281   -1.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5592   -0.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890    0.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3328   -2.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7428    0.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4034    1.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517   -0.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0718    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286   -0.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9344   -3.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3220   -3.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2227    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5102    2.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8648    2.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523    3.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    3.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00546

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12

> <INCHI_IDENTIFIER>
InChI=1S/C19H18ClN5/c1-24(2)12-18-23-22-17-11-21-19(13-6-4-3-5-7-13)15-10-14(20)8-9-16(15)25(17)18/h3-10H,11-12H2,1-2H3

> <INCHI_KEY>
GJSLOMWRLALDCT-UHFFFAOYSA-N

> <FORMULA>
C19H18ClN5

> <MOLECULAR_WEIGHT>
351.833

> <EXACT_MASS>
351.125073308

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.1676388820879697

> <JCHEM_AVERAGE_POLARIZABILITY>
37.75809501336103

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
({12-chloro-9-phenyl-2,4,5,8-tetraazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaen-3-yl}methyl)dimethylamine

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.914650912000001

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.28293861543829

> <JCHEM_PKA_STRONGEST_BASIC>
6.298352627650052

> <JCHEM_POLAR_SURFACE_AREA>
46.31

> <JCHEM_REFRACTIVITY>
112.308

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00546

> <SECONDARY_ACCESSION_NUMBERS>
APRD00724

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Adinazolam

> <SYNONYMS>
8-Chloro-1-((dimethylamino)methyl)-6-phenyl-4H-s-triazolo(4,3-a)(1,4)benzodiazepine; Adinazolam; Adinazolamum

> <INTERNATIONAL_BRANDS>
Deracyn

> <SALTS>
Adinazolam mesylate

$$$$