1558
  Mrv0541 02231215332D          

 19 21  0  0  0  0            999 V2000
    2.5467   -2.3593    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3403    2.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839    0.9709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0375    0.9709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670   -0.0464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1107   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674    0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8540    0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881   -1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5232    1.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990   -0.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982    1.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818   -1.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076   -1.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760   -1.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0210   -1.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9120   -0.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -1.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3048

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19)

> <INCHI_KEY>
VMIYHDSEFNYJSL-UHFFFAOYSA-N

> <FORMULA>
C14H10BrN3O

> <MOLECULAR_WEIGHT>
316.153

> <EXACT_MASS>
315.000724604

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.10544719289046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-bromo-5-(pyridin-2-yl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.5449063463333332

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.238633643745393

> <JCHEM_PKA_STRONGEST_BASIC>
2.675365429288418

> <JCHEM_POLAR_SURFACE_AREA>
54.35

> <JCHEM_REFRACTIVITY>
76.98510000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromazepam

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3048

> <NAME>
Bromazepam

> <CAS>
1812-30-2

> <SYNONYMS>
7-Bromo-5-(2-pyridyl)-3H-1,4-benzodiaxepin-2(1H)-one; 7-Bromo-5-(2-pyridyl)-3H-1,4-benzodiazepin-2(1H)-one; Bromazepamum; Calmepam; Creosedin; Durazanil; Lectopam; Lekotam; Lexaurin; Lexilium; Lexomil; Lexotan; Normoc; Ultramidol

> <TYPES>
Organic Compound; Amine; Organobromide; Amide; Bromide Compound; Drug; Anti-Anxiety Agent; Benzodiazepine; GABA Modulator; Hypnotic and Sedative; Metabolite; Synthetic Compound

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