Mrv1718011041806472D          

 21 24  0  0  0  0            999 V2000
   -0.4142   -2.0445    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246   -1.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286   -1.8740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3088   -0.0416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0198   -0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050   -0.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2613   -1.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859   -0.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0733   -1.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749    0.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465   -0.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8831   -1.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7440   -1.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686   -0.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563   -0.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    0.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4889    1.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4246   -1.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610    1.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0779    2.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7470    2.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  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 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14719

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1CN=C(C2=C(N1)SC1=C2CCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16N2OS/c20-14-10-18-16(11-6-2-1-3-7-11)15-12-8-4-5-9-13(12)21-17(15)19-14/h1-3,6-7H,4-5,8-10H2,(H,19,20)

> <INCHI_KEY>
AIZFEOPQVZBNGH-UHFFFAOYSA-N

> <FORMULA>
C17H16N2OS

> <MOLECULAR_WEIGHT>
296.39

> <EXACT_MASS>
296.098334317

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
31.980058710577744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-phenyl-8-thia-10,13-diazatricyclo[7.5.0.0^{2,7}]tetradeca-1(9),2(7),13-trien-11-one

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
4.139107373

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.35931390144536

> <JCHEM_PKA_STRONGEST_BASIC>
3.2488196114470083

> <JCHEM_POLAR_SURFACE_AREA>
41.46

> <JCHEM_REFRACTIVITY>
85.57720000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-phenyl-8-thia-10,13-diazatricyclo[7.5.0.0^{2,7}]tetradeca-1(9),2(7),13-trien-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14719

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bentazepam

> <SYNONYMS>
Bentazepam; Bentazepamum; Thiadipone; Tiadipone

$$$$