Mrv0541 09131211542D          

 20 22  0  0  0  0            999 V2000
    3.4479    2.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808   -2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691   -2.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760   -1.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527   -1.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6596   -0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479   -0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    1.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    0.2691    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    0.3508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    2.0210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    2.4825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17 12  1  0  0  0  0
 18 10  1  0  0  0  0
 18 16  2  0  0  0  0
 19  1  1  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13324

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C16H17ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h5,7-9H,2-4,6,10H2,1H3

> <INCHI_KEY>
IQWYAQCHYZHJOS-UHFFFAOYSA-N

> <FORMULA>
C16H17ClN2O

> <MOLECULAR_WEIGHT>
288.772

> <EXACT_MASS>
288.102940883

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0001742381805494471

> <JCHEM_AVERAGE_POLARIZABILITY>
30.761253066549205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-5-(cyclohex-1-en-1-yl)-1-methyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.138270967000001

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.2412190046769607

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
81.7173

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13324

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tetrazepam

> <SYNONYMS>
Tetrazepam

$$$$