Mrv1652307051719142D          

 24 27  0  0  0  0            999 V2000
    4.4714   -2.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7100   -2.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5944   -1.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0884    1.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9654    2.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4433    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1974    2.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864   -0.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5438    0.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201   -1.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493   -1.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754    1.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140   -0.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5524    1.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602   -0.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304    0.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996   -0.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.1363    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2871    0.8627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248   -1.4137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5878   -0.5895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8746   -0.9446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541   -1.6331    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3623   -1.6265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  8  2  0  0  0  0
 12  6  2  0  0  0  0
 13  8  1  0  0  0  0
 14  7  2  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 13  2  0  0  0  0
 18 14  1  0  0  0  0
 19  9  1  0  0  0  0
 19 16  2  0  0  0  0
 20 10  2  0  0  0  0
 21 15  2  0  0  0  0
 21 20  1  0  0  0  0
 22 10  1  0  0  0  0
 22 15  1  0  0  0  0
 22 17  1  0  0  0  0
 23 11  1  0  0  0  0
 23 17  1  0  0  0  0
  3 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01525

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(O)C1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C17H15ClN4OS/c1-9(23)14-7-12-16(11-5-3-4-6-13(11)18)19-8-15-21-20-10(2)22(15)17(12)24-14/h3-7,9,23H,8H2,1-2H3

> <INCHI_KEY>
YRJXUAYHZCDGDO-UHFFFAOYSA-N

> <FORMULA>
C17H15ClN4OS

> <MOLECULAR_WEIGHT>
358.84

> <EXACT_MASS>
358.06551

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
36.38660808734203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-4-yl]ethan-1-ol

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.751255025666666

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.492879111315716

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.29846724303857

> <JCHEM_PKA_STRONGEST_BASIC>
4.451701896852214

> <JCHEM_POLAR_SURFACE_AREA>
63.3

> <JCHEM_REFRACTIVITY>
106.1635

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-4-yl]ethanol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01525

> <NAME>
alpha-hydroxyetizolam

> <UNII>
AYC2I7NE1D

$$$$