Mrv0541 09131211462D          

 23 26  0  0  0  0            999 V2000
    4.4714   -2.7438    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
    4.4434    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    1.0191    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
  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
M  END
> <DATABASE_ID>
DB09166

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C17H15ClN4S/c1-3-11-8-13-16(12-6-4-5-7-14(12)18)19-9-15-21-20-10(2)22(15)17(13)23-11/h4-8H,3,9H2,1-2H3

> <INCHI_KEY>
VMZUTJCNQWMAGF-UHFFFAOYSA-N

> <FORMULA>
C17H15ClN4S

> <MOLECULAR_WEIGHT>
342.846

> <EXACT_MASS>
342.070594897

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00355418159040631

> <JCHEM_AVERAGE_POLARIZABILITY>
35.638855250872396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
4.060019822666667

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.161364295231238

> <JCHEM_PKA_STRONGEST_BASIC>
4.552693239863428

> <JCHEM_POLAR_SURFACE_AREA>
43.07

> <JCHEM_REFRACTIVITY>
104.725

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09166

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Etizolam

> <SYNONYMS>
4-(o-Chlorophenyl)-2-ethyl-9-methyl-6H-thieno(3,2-f)-s-triazolo(4,3-a)(1,4)diazepine; Etizolam

> <INTERNATIONAL_BRANDS>
Arophalm; Capsafe; Dezolam; E1; Eticalm; Etisedan; Etizolan; Mozun; New Zomnia; Nonnerv; Palgin; Sylkam

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