1559
  Mrv0541 02231215332D          

 21 23  0  0  0  0            999 V2000
    4.5315    0.6150    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3908   -1.4629    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9664   -1.7330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538   -0.0668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6048   -0.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089   -1.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9572    0.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8689   -0.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3842   -0.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6940   -0.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995   -0.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612   -1.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1368    0.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541   -2.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1100   -1.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9240    1.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5292    1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035    1.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7088    2.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4959    2.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01559

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=CC2=C(S1)N(C)C(=O)CN=C2C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C16H15ClN2OS/c1-3-10-8-12-15(11-6-4-5-7-13(11)17)18-9-14(20)19(2)16(12)21-10/h4-8H,3,9H2,1-2H3

> <INCHI_KEY>
CHBRHODLKOZEPZ-UHFFFAOYSA-N

> <FORMULA>
C16H15ClN2OS

> <MOLECULAR_WEIGHT>
318.821

> <EXACT_MASS>
318.059361509

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.4454344250750027e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
33.01238217082083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-chlorophenyl)-7-ethyl-1-methyl-1H,2H,3H-thieno[2,3-e][1,4]diazepin-2-one

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
4.1129539663333325

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.388366642128231

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
85.65790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01559

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Clotiazepam

> <SYNONYMS>
Clotiazepam; Clotiazepamum

> <INTERNATIONAL_BRANDS>
Clozan; Distensan; Rize; Rizen; Tienor

$$$$