1476
  Mrv0541 02231215302D          

 23 26  0  0  1  0            999 V2000
    1.6500   -0.7747    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.1559   -1.7086    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5520   -1.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2103    2.3286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832    0.1360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0273    1.5853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4398   -0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7484   -0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6966    0.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3591   -1.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3667    0.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9751   -0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5130    0.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523    1.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0757   -0.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331   -1.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1524   -0.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958    1.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2526   -0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0614    0.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8684   -2.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6876   -1.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456   -2.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01476

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC=CC=C1C12OCCN1CC(=O)NC1=C2C=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14BrFN2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)

> <INCHI_KEY>
XDKCGKQHVBOOHC-UHFFFAOYSA-N

> <FORMULA>
C17H14BrFN2O2

> <MOLECULAR_WEIGHT>
377.208

> <EXACT_MASS>
376.022268554

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.957186350244273e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
32.982720988080345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-bromo-2-(2-fluorophenyl)-3-oxa-6,9-diazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),11,13-trien-8-one

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
3.831294240666666

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.679915998802995

> <JCHEM_PKA_STRONGEST_BASIC>
2.335698934423018

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
89.27610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01476

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Haloxazolam

> <SYNONYMS>
Haloxazolam; Haloxazolamum

> <INTERNATIONAL_BRANDS>
Somelin

$$$$