Mrv1652302241718322D          

 30 32  0  0  0  0            999 V2000
    1.1810   -3.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008   -2.5554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3193   -2.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0021   -1.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3219   -1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1251   -0.9494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1943   -0.1273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338    0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8946   -0.4320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0702   -0.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2609   -1.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0809   -1.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5697   -0.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385    0.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4186    0.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2037    1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5530    1.3900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2817    1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282    1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073    1.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318    1.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0771    2.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979    2.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6735    2.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3896   -0.6728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0300   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0300    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0300    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2050    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  8 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 13 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002297

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.CN(C)CC1=NN=C2CN=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N12

> <INCHI_IDENTIFIER>
InChI=1S/C19H18ClN5.CH4O3S/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;1-5(2,3)4/h3-10H,11-12H2,1-2H3;1H3,(H,2,3,4)

> <INCHI_KEY>
FENBITQPWFCMEB-UHFFFAOYSA-N

> <FORMULA>
C20H22ClN5O3S

> <MOLECULAR_WEIGHT>
447.94

> <EXACT_MASS>
447.1131885

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
37.527320469089595

> <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(14),3,5,8,10,12-hexaen-3-yl}methyl)dimethylamine; methanesulfonic acid

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.914650912000001

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.384145210894097

> <JCHEM_PKA_STRONGEST_BASIC>
6.3884163784881896

> <JCHEM_POLAR_SURFACE_AREA>
46.31

> <JCHEM_REFRACTIVITY>
112.30799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({12-chloro-9-phenyl-2,4,5,8-tetraazatricyclo[8.4.0.0^{2,6}]tetradeca-1(14),3,5,8,10,12-hexaen-3-yl}methyl)dimethylamine; methanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002297

> <NAME>
Adinazolam mesylate

> <DRUG_DRUGBANK_ID>
DB00546

> <DRUG_NAME>
Adinazolam

> <CAS_NUMBER>
57938-82-6

> <UNII>
NT8S62A727

$$$$