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
> <DATABASE_ID>
DBMET00246

> <DATABASE_NAME>
drugbank

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

> <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>
ADIMAYPTOBDMTL-UHFFFAOYSA-N

> <FORMULA>
C15H11ClN2O2

> <MOLECULAR_WEIGHT>
286.713

> <EXACT_MASS>
286.050905313

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0002510723570505128

> <JCHEM_AVERAGE_POLARIZABILITY>
28.379214527709365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
2.9232808116666664

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.46705502398967

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.607200533075812

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4704519526445017

> <JCHEM_POLAR_SURFACE_AREA>
61.69

> <JCHEM_REFRACTIVITY>
77.89440000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00246

> <NAME>
Oxazepam

$$$$