Mrv1572004221605142D          

 27 30  0  0  1  0            999 V2000
    4.6410    2.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075    3.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0998    1.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9085   -0.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4799   -0.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7340   -1.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2975   -0.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641   -0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8526   -1.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634    1.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0516   -1.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880   -0.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417   -0.2822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6626   -1.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982    1.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8345    0.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4019   -1.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857    1.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8536    2.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262   -2.4284    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4363    1.6426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491   -1.0844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0096    0.3778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3926   -2.2589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4926    0.8376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662    2.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6744    0.4728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 16 13  1  0  0  0  0
 16 15  2  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19  3  1  0  0  0  0
 20 11  1  0  0  0  0
 21 10  2  0  0  0  0
 21 15  1  0  0  0  0
 22  9  1  0  0  0  0
 22 13  1  0  0  0  0
 22 17  1  0  0  0  0
 23 10  1  0  0  0  0
 23 12  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  2  0  0  0  0
 25 18  2  0  0  0  0
 26 18  1  0  0  0  0
 26 19  1  0  0  0  0
 13 27  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM018884

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12CCCN1C(=O)C1=C(Br)C=CC=C1N1C=NC(C(=O)OC(C)(C)C)=C21

> <INCHI_IDENTIFIER>
InChI=1S/C19H20BrN3O3/c1-19(2,3)26-18(25)15-16-13-8-5-9-22(13)17(24)14-11(20)6-4-7-12(14)23(16)10-21-15/h4,6-7,10,13H,5,8-9H2,1-3H3/t13-/m0/s1

> <INCHI_KEY>
LWUDDYHYYNNIQI-ZDUSSCGKSA-N

> <FORMULA>
C19H20BrN3O3

> <MOLECULAR_WEIGHT>
418.291

> <EXACT_MASS>
417.068805

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.85816105635517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tert-butyl (7S)-14-bromo-12-oxo-2,4,11-triazatetracyclo[11.4.0.0²,⁶.0⁷,¹¹]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
3.1832352573333336

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.230734074283089

> <JCHEM_POLAR_SURFACE_AREA>
64.43

> <JCHEM_REFRACTIVITY>
111.6032

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bretazenil

> <JCHEM_VEBER_RULE>
0

> <NAME>
Bretazenil

> <CAS>
84379-13-5

$$$$