842
  Mrv0541 02231215022D          

 20 22  0  0  1  0            999 V2000
    2.5467   -2.3783    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8811    2.3401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3403    2.3401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838    0.9518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0375    0.9518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1106   -0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8540    0.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674    0.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4989   -0.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5231    1.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881   -1.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6981    1.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818   -1.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2669   -0.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760   -1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9120   -0.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0210   -1.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -1.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  3 13  2  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 14 15  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00842

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxazepam

> <SYNONYMS>
Oxazipam; Oxozepam

> <BRANDS>
Adumbran; Ansioxacepam; Anxiolit; Aplakil; Astress; Azutranquil; Bonare; Drimuel; Droxacepam; Durazepam; Hi-Long; Isodin; Lederpam; Limbial; Murelax; Nesontil; Noctazepam; Oxa-puren; Oxanid; Pacienx; Praxiten; Propax; Psiquiwas; QUEN; Quilibrex; Rondar; Sedigoa; Serax; Serenal; Serenid; Serenid-D; Serepax; Seresta; Serpax; Sigacalm; Sobril; Tacepam; Tazepam; Uskan; Vaben; Wy-3498 stic; Zaxopam

> <CHEMICAL_FORMULA>
C15H11ClN2O2

> <MOLECULAR_WEIGHT>
286.713

> <EXACT_MASS>
286.050905313

> <IUPAC_NAME>
7-chloro-3-hydroxy-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one

> <INCHI_IDENTIFIER>
InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)

> <INCHI_KEY>
InChIKey=ADIMAYPTOBDMTL-UHFFFAOYSA-N

> <SMILES>
OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_ACIDIC_PKA>
12.47

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
2.92

> <ALOGPS_LOGS>
-3.5

> <JCHEM_POLARIZABILITY>
28.38

> <JCHEM_POLAR_SURFACE_AREA>
61.69

> <JCHEM_REFRACTIVITY>
77.89

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <ALOGPS_SOLUBILITY>
8.81e-02 g/l

$$$$